Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_opt_tetrahydrofuran.com Output=isavuconazole_2113413_APFD_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-11635.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= 11637. 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 4-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=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 = 0.00895 SCF Done: E(RAPFD) = -1753.58584539 A.U. after 19 cycles NFock= 19 Conv=0.61D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03740 -24.76024 -24.75984 -19.23660 -14.46682 Alpha occ. eigenvalues -- -14.40455 -14.39865 -14.38290 -14.36714 -10.32520 Alpha occ. eigenvalues -- -10.31331 -10.30391 -10.29765 -10.29047 -10.28678 Alpha occ. eigenvalues -- -10.28001 -10.27537 -10.27471 -10.27275 -10.26773 Alpha occ. eigenvalues -- -10.25956 -10.25921 -10.25554 -10.24969 -10.24862 Alpha occ. eigenvalues -- -10.24532 -10.24034 -10.23098 -10.22601 -10.20761 Alpha occ. eigenvalues -- -8.05242 -5.99876 -5.99507 -5.99281 -1.24823 Alpha occ. eigenvalues -- -1.24349 -1.11217 -1.09344 -1.01973 -0.93810 Alpha occ. eigenvalues -- -0.93530 -0.90775 -0.89316 -0.87134 -0.85418 Alpha occ. eigenvalues -- -0.85135 -0.82607 -0.79310 -0.79171 -0.76778 Alpha occ. eigenvalues -- -0.76132 -0.73733 -0.68829 -0.67628 -0.65120 Alpha occ. eigenvalues -- -0.64973 -0.63486 -0.62835 -0.61754 -0.60822 Alpha occ. eigenvalues -- -0.59182 -0.58212 -0.56694 -0.55852 -0.55219 Alpha occ. eigenvalues -- -0.54143 -0.53180 -0.51780 -0.51347 -0.50690 Alpha occ. eigenvalues -- -0.49200 -0.48458 -0.47955 -0.47357 -0.47126 Alpha occ. eigenvalues -- -0.46358 -0.45699 -0.45394 -0.44799 -0.44708 Alpha occ. eigenvalues -- -0.43992 -0.43754 -0.42960 -0.42616 -0.42317 Alpha occ. eigenvalues -- -0.41869 -0.40016 -0.39781 -0.38773 -0.38327 Alpha occ. eigenvalues -- -0.38102 -0.37653 -0.37302 -0.36245 -0.35167 Alpha occ. eigenvalues -- -0.34511 -0.33446 -0.33027 -0.32326 -0.31664 Alpha occ. eigenvalues -- -0.30519 -0.29515 -0.28924 -0.27969 -0.27110 Alpha occ. eigenvalues -- -0.26572 -0.24596 -0.19313 Alpha virt. eigenvalues -- -0.15653 -0.07577 -0.02814 -0.01902 -0.00314 Alpha virt. eigenvalues -- 0.00463 0.00738 0.00963 0.02767 0.03480 Alpha virt. eigenvalues -- 0.05226 0.06507 0.08555 0.09814 0.10347 Alpha virt. eigenvalues -- 0.10746 0.11916 0.12487 0.13716 0.14093 Alpha virt. eigenvalues -- 0.14924 0.15234 0.15579 0.16310 0.16907 Alpha virt. eigenvalues -- 0.17334 0.17488 0.17548 0.18610 0.19096 Alpha virt. eigenvalues -- 0.19773 0.20360 0.20667 0.21979 0.22340 Alpha virt. eigenvalues -- 0.23248 0.23884 0.24850 0.25495 0.26667 Alpha virt. eigenvalues -- 0.27260 0.28624 0.29320 0.29830 0.30384 Alpha virt. eigenvalues -- 0.32174 0.32523 0.33859 0.34842 0.35431 Alpha virt. eigenvalues -- 0.36190 0.37135 0.38508 0.39927 0.40419 Alpha virt. eigenvalues -- 0.41245 0.43178 0.44410 0.45181 0.46345 Alpha virt. eigenvalues -- 0.47463 0.48375 0.49266 0.49652 0.50019 Alpha virt. eigenvalues -- 0.50397 0.51264 0.52377 0.52784 0.53107 Alpha virt. eigenvalues -- 0.53753 0.54070 0.54388 0.54851 0.55616 Alpha virt. eigenvalues -- 0.55794 0.56483 0.56937 0.57553 0.57735 Alpha virt. eigenvalues -- 0.58571 0.59036 0.59371 0.59717 0.60128 Alpha virt. eigenvalues -- 0.60869 0.61274 0.62114 0.62357 0.62725 Alpha virt. eigenvalues -- 0.63833 0.64242 0.65090 0.65613 0.66248 Alpha virt. eigenvalues -- 0.66428 0.66785 0.66882 0.67420 0.68212 Alpha virt. eigenvalues -- 0.70454 0.70503 0.71220 0.71345 0.72367 Alpha virt. eigenvalues -- 0.72594 0.72789 0.73778 0.75068 0.75868 Alpha virt. eigenvalues -- 0.76612 0.77160 0.77376 0.77760 0.78620 Alpha virt. eigenvalues -- 0.78643 0.79065 0.79918 0.79973 0.80853 Alpha virt. eigenvalues -- 0.82325 0.82368 0.82927 0.83459 0.83913 Alpha virt. eigenvalues -- 0.84141 0.84685 0.85770 0.86164 0.86576 Alpha virt. eigenvalues -- 0.86864 0.87682 0.88246 0.88458 0.88983 Alpha virt. eigenvalues -- 0.89738 0.90025 0.90730 0.91243 0.92651 Alpha virt. eigenvalues -- 0.92764 0.93666 0.94437 0.95139 0.96218 Alpha virt. eigenvalues -- 0.97412 0.98720 0.98928 1.00285 1.01370 Alpha virt. eigenvalues -- 1.01869 1.02892 1.04422 1.05139 1.06328 Alpha virt. eigenvalues -- 1.07368 1.09546 1.10144 1.11075 1.12706 Alpha virt. eigenvalues -- 1.12930 1.15335 1.16239 1.16730 1.18085 Alpha virt. eigenvalues -- 1.19358 1.21226 1.21440 1.22026 1.22549 Alpha virt. eigenvalues -- 1.22836 1.24077 1.24787 1.25316 1.26779 Alpha virt. eigenvalues -- 1.27289 1.28649 1.29824 1.30387 1.31707 Alpha virt. eigenvalues -- 1.31764 1.33366 1.34684 1.35420 1.35425 Alpha virt. eigenvalues -- 1.36232 1.36572 1.37239 1.37703 1.38314 Alpha virt. eigenvalues -- 1.39073 1.40353 1.40838 1.42102 1.42961 Alpha virt. eigenvalues -- 1.43838 1.43944 1.45780 1.46643 1.46919 Alpha virt. eigenvalues -- 1.47752 1.48564 1.49735 1.49818 1.50269 Alpha virt. eigenvalues -- 1.51618 1.52372 1.53215 1.53883 1.56788 Alpha virt. eigenvalues -- 1.57877 1.59165 1.61601 1.62399 1.64050 Alpha virt. eigenvalues -- 1.66391 1.66684 1.68587 1.70100 1.71730 Alpha virt. eigenvalues -- 1.72416 1.74607 1.75703 1.76298 1.76913 Alpha virt. eigenvalues -- 1.77210 1.78215 1.79169 1.79694 1.80634 Alpha virt. eigenvalues -- 1.81339 1.82169 1.83090 1.83644 1.84717 Alpha virt. eigenvalues -- 1.85182 1.86912 1.87758 1.88393 1.88717 Alpha virt. eigenvalues -- 1.89121 1.90915 1.91240 1.91782 1.91886 Alpha virt. eigenvalues -- 1.92889 1.92941 1.94426 1.95338 1.95691 Alpha virt. eigenvalues -- 1.95902 1.96730 1.97116 1.98183 1.99318 Alpha virt. eigenvalues -- 2.00230 2.01201 2.02158 2.02432 2.02967 Alpha virt. eigenvalues -- 2.04550 2.05464 2.05905 2.06033 2.06962 Alpha virt. eigenvalues -- 2.08394 2.09149 2.10205 2.10481 2.10871 Alpha virt. eigenvalues -- 2.12784 2.13829 2.15038 2.16416 2.17132 Alpha virt. eigenvalues -- 2.19071 2.20223 2.21800 2.22747 2.24289 Alpha virt. eigenvalues -- 2.24411 2.25713 2.26339 2.27356 2.27846 Alpha virt. eigenvalues -- 2.28703 2.30078 2.30933 2.31015 2.31811 Alpha virt. eigenvalues -- 2.32424 2.32942 2.34844 2.36206 2.36645 Alpha virt. eigenvalues -- 2.38131 2.38327 2.38887 2.39541 2.40064 Alpha virt. eigenvalues -- 2.41054 2.42795 2.43758 2.44438 2.45246 Alpha virt. eigenvalues -- 2.47183 2.47614 2.47947 2.49384 2.49922 Alpha virt. eigenvalues -- 2.50454 2.51195 2.51816 2.53071 2.53453 Alpha virt. eigenvalues -- 2.55073 2.55554 2.56781 2.58229 2.59605 Alpha virt. eigenvalues -- 2.59932 2.61029 2.61254 2.62733 2.63590 Alpha virt. eigenvalues -- 2.63889 2.63902 2.64285 2.65543 2.66239 Alpha virt. eigenvalues -- 2.67883 2.68163 2.69722 2.70443 2.71076 Alpha virt. eigenvalues -- 2.72019 2.74424 2.76884 2.77194 2.79045 Alpha virt. eigenvalues -- 2.80425 2.82009 2.82473 2.83035 2.83710 Alpha virt. eigenvalues -- 2.85002 2.87566 2.89196 2.90683 2.93627 Alpha virt. eigenvalues -- 2.95178 2.95816 2.97557 2.99157 3.04643 Alpha virt. eigenvalues -- 3.04877 3.06779 3.07547 3.09125 3.13075 Alpha virt. eigenvalues -- 3.15094 3.16689 3.18351 3.19117 3.21783 Alpha virt. eigenvalues -- 3.25055 3.26428 3.30465 3.33218 3.35745 Alpha virt. eigenvalues -- 3.38896 3.41060 3.42168 3.43621 3.45115 Alpha virt. eigenvalues -- 3.48868 3.51417 3.51799 3.57373 3.67719 Alpha virt. eigenvalues -- 3.82304 3.83551 3.95110 4.04575 4.05314 Alpha virt. eigenvalues -- 4.06032 4.10736 4.12247 4.13369 4.15422 Alpha virt. eigenvalues -- 4.16245 4.18113 4.18938 4.22782 4.26756 Alpha virt. eigenvalues -- 4.29406 4.33765 4.34633 4.40114 4.42401 Alpha virt. eigenvalues -- 4.42894 4.43726 4.47874 4.53308 4.63021 Alpha virt. eigenvalues -- 4.66195 4.71409 4.79629 4.90827 5.25582 Alpha virt. eigenvalues -- 5.57879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.249516 -0.000000 -0.000003 0.022236 -0.001029 0.000000 2 F -0.000000 9.097070 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.129818 0.000008 0.000001 -0.000000 4 O 0.022236 0.000000 0.000008 8.208875 0.287444 -0.000074 5 H -0.001029 0.000000 0.000001 0.287444 0.379639 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000074 0.000006 6.770022 7 N -0.000000 0.000000 -0.000048 0.000164 0.000003 -0.066557 8 N -0.000026 0.000000 -0.000476 -0.002788 -0.000169 -0.076618 9 N -0.073897 -0.000000 -0.000006 0.000250 0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000006 0.000019 -0.000001 0.000003 0.446930 12 C 0.000005 -0.000001 -0.000013 0.003354 -0.000384 0.505486 13 C -0.000113 0.000000 -0.001782 -0.068019 0.008451 0.005775 14 C -0.002120 -0.000019 -0.002093 0.194260 -0.024949 -0.000065 15 C 0.000839 0.004220 -0.062873 -0.035986 -0.004763 -0.000230 16 C -0.000014 -0.040458 0.002125 -0.003939 0.003334 -0.000597 17 C -0.000007 0.275282 0.000054 0.000957 -0.000006 -0.000102 18 C 0.000001 -0.042479 0.001901 -0.000007 -0.000032 0.000000 19 C -0.000002 0.004306 -0.039188 -0.000099 0.000015 0.000006 20 C -0.000065 0.000064 0.251356 0.002625 0.000424 0.000034 21 C -0.073564 0.000000 -0.002310 -0.055124 -0.003932 -0.000002 22 C 0.264988 0.000000 0.000787 -0.007645 0.001397 0.000000 23 C 0.303530 0.000000 0.000000 0.000595 -0.000161 0.000000 24 C -0.073524 0.000000 -0.000000 0.000027 -0.000003 0.000000 25 C 0.001993 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000142 -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 0.000133 -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 -0.041520 33 H 0.000026 0.000000 0.000000 0.004586 -0.000166 -0.029943 34 H -0.000049 -0.000750 -0.000013 0.008753 0.000179 0.000112 35 H -0.000000 0.000100 -0.000007 -0.000000 -0.000000 0.000000 36 H 0.004210 -0.000000 0.017626 0.002661 -0.000028 -0.000000 37 H -0.026489 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H -0.000004 -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 0.000092 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000019 -0.000000 0.011131 0.002861 -0.000204 -0.000185 43 H 0.000944 -0.000000 0.000128 -0.001488 -0.000274 0.000076 7 8 9 10 11 12 1 S -0.000000 -0.000026 -0.073897 -0.000000 -0.000000 0.000005 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000006 -0.000001 3 F -0.000048 -0.000476 -0.000006 0.000000 0.000019 -0.000013 4 O 0.000164 -0.002788 0.000250 0.000000 -0.000001 0.003354 5 H 0.000003 -0.000169 0.000002 0.000000 0.000003 -0.000384 6 N -0.066557 -0.076618 -0.000000 0.000000 0.446930 0.505486 7 N 6.801000 0.277303 -0.000000 0.000000 0.465406 -0.103406 8 N 0.277303 6.758974 0.000000 0.000000 -0.115537 0.371600 9 N -0.000000 0.000000 6.943912 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.736932 0.000000 0.000000 11 C 0.465406 -0.115537 0.000000 0.000000 4.719717 -0.125572 12 C -0.103406 0.371600 0.000000 0.000000 -0.125572 4.706078 13 C -0.053557 0.238030 -0.000022 0.000000 0.009422 -0.042885 14 C -0.002898 -0.044796 0.002749 -0.000000 -0.000041 -0.002111 15 C -0.000038 -0.012164 -0.000071 -0.000000 0.000476 -0.000102 16 C -0.001404 0.004069 0.000000 0.000000 0.000728 0.003320 17 C 0.000262 -0.000252 -0.000000 0.000000 0.000660 -0.000021 18 C -0.000217 0.000063 0.000000 0.000000 0.000045 0.000005 19 C 0.000149 -0.000329 -0.000001 0.000000 0.000007 -0.000042 20 C 0.003909 -0.002563 -0.000019 0.000000 -0.000028 -0.000015 21 C -0.000138 0.004905 -0.048381 0.000000 -0.000008 0.000336 22 C -0.000001 -0.000015 0.376937 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.110579 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.458853 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064526 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004879 -0.000091 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000146 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.098878 0.000000 0.000000 29 C -0.000000 0.000000 0.000630 -0.000054 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009849 -0.000090 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.887447 0.000000 0.000000 32 H -0.048165 0.005500 -0.000000 0.000000 0.404359 0.006040 33 H 0.003026 -0.041646 -0.000000 0.000000 0.005606 0.391165 34 H -0.000080 0.000043 0.000000 0.000000 -0.000047 0.001303 35 H -0.000002 -0.000000 -0.000000 0.000000 0.000001 -0.000000 36 H -0.000011 0.000043 0.000921 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003794 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000017 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000541 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000004 0.000516 -0.000000 0.000000 41 H -0.000000 0.000000 0.015611 -0.000000 0.000000 0.000000 42 H 0.004326 -0.030033 0.000002 0.000000 -0.000073 0.003971 43 H 0.002673 -0.035463 -0.000018 0.000000 -0.000252 -0.000671 13 14 15 16 17 18 1 S -0.000113 -0.002120 0.000839 -0.000014 -0.000007 0.000001 2 F 0.000000 -0.000019 0.004220 -0.040458 0.275282 -0.042479 3 F -0.001782 -0.002093 -0.062873 0.002125 0.000054 0.001901 4 O -0.068019 0.194260 -0.035986 -0.003939 0.000957 -0.000007 5 H 0.008451 -0.024949 -0.004763 0.003334 -0.000006 -0.000032 6 N 0.005775 -0.000065 -0.000230 -0.000597 -0.000102 0.000000 7 N -0.053557 -0.002898 -0.000038 -0.001404 0.000262 -0.000217 8 N 0.238030 -0.044796 -0.012164 0.004069 -0.000252 0.000063 9 N -0.000022 0.002749 -0.000071 0.000000 -0.000000 0.000000 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009422 -0.000041 0.000476 0.000728 0.000660 0.000045 12 C -0.042885 -0.002111 -0.000102 0.003320 -0.000021 0.000005 13 C 5.043587 0.340133 -0.083870 -0.008639 0.000006 -0.000070 14 C 0.340133 4.995188 0.235682 -0.043728 0.004184 -0.000308 15 C -0.083870 0.235682 5.304740 0.426651 -0.021680 -0.016432 16 C -0.008639 -0.043728 0.426651 5.216047 0.486492 -0.084951 17 C 0.000006 0.004184 -0.021680 0.486492 4.522094 0.494445 18 C -0.000070 -0.000308 -0.016432 -0.084951 0.494445 5.084321 19 C 0.001078 0.008378 -0.066494 -0.062408 -0.022890 0.472278 20 C 0.000938 -0.045674 0.474390 -0.040403 -0.025012 -0.058264 21 C -0.074446 0.372730 -0.070014 0.002086 0.000072 -0.000139 22 C -0.001197 -0.027922 0.001631 0.000090 -0.000003 -0.000002 23 C -0.000002 0.000053 0.000007 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000173 0.000003 -0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 30 C -0.000000 -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 -0.000137 0.000001 -0.000001 0.000005 0.000011 0.000011 33 H 0.002060 -0.000394 0.000126 0.000060 -0.000000 0.000000 34 H -0.000782 -0.009142 -0.043157 0.360753 -0.017433 0.005962 35 H 0.000001 0.000012 0.000482 0.005118 -0.043485 0.367317 36 H -0.001302 -0.024069 -0.008507 -0.000229 0.000007 -0.000016 37 H -0.000000 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -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 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.376348 -0.030503 -0.005984 0.000069 0.000013 -0.000009 43 H 0.385672 -0.039486 0.005901 0.000038 -0.000001 -0.000000 19 20 21 22 23 24 1 S -0.000002 -0.000065 -0.073564 0.264988 0.303530 -0.073524 2 F 0.004306 0.000064 0.000000 0.000000 0.000000 0.000000 3 F -0.039188 0.251356 -0.002310 0.000787 0.000000 -0.000000 4 O -0.000099 0.002625 -0.055124 -0.007645 0.000595 0.000027 5 H 0.000015 0.000424 -0.003932 0.001397 -0.000161 -0.000003 6 N 0.000006 0.000034 -0.000002 0.000000 0.000000 0.000000 7 N 0.000149 0.003909 -0.000138 -0.000001 -0.000000 -0.000000 8 N -0.000329 -0.002563 0.004905 -0.000015 -0.000000 -0.000000 9 N -0.000001 -0.000019 -0.048381 0.376937 -0.110579 0.458853 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000007 -0.000028 -0.000008 -0.000000 0.000000 -0.000000 12 C -0.000042 -0.000015 0.000336 -0.000002 -0.000000 -0.000000 13 C 0.001078 0.000938 -0.074446 -0.001197 -0.000002 0.000004 14 C 0.008378 -0.045674 0.372730 -0.027922 0.000053 -0.000173 15 C -0.066494 0.474390 -0.070014 0.001631 0.000007 0.000003 16 C -0.062408 -0.040403 0.002086 0.000090 -0.000001 -0.000000 17 C -0.022890 -0.025012 0.000072 -0.000003 -0.000000 0.000000 18 C 0.472278 -0.058264 -0.000139 -0.000002 -0.000000 -0.000000 19 C 5.340450 0.562143 0.001379 -0.000011 0.000000 0.000000 20 C 0.562143 4.549012 -0.003611 0.000232 -0.000000 0.000000 21 C 0.001379 -0.003611 5.223330 0.452029 0.005143 0.004517 22 C -0.000011 0.000232 0.452029 5.018782 -0.054622 -0.064499 23 C 0.000000 -0.000000 0.005143 -0.054622 5.471193 0.455753 24 C 0.000000 0.000000 0.004517 -0.064499 0.455753 4.692798 25 C 0.000000 0.000000 -0.000227 0.012004 -0.070843 0.339978 26 C -0.000000 0.000000 0.000004 -0.000079 -0.016509 -0.045463 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000103 0.006290 28 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000609 29 C -0.000000 -0.000000 -0.000000 -0.000015 -0.000219 0.006802 30 C -0.000000 -0.000000 -0.000020 -0.000012 0.011036 -0.042097 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000002 32 H 0.000003 0.000001 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000008 0.000039 -0.000000 0.000000 -0.000000 34 H 0.000080 0.003351 0.000573 -0.000014 -0.000000 -0.000000 35 H -0.031363 0.002774 0.000002 -0.000000 0.000000 0.000000 36 H 0.000191 0.000270 0.350927 -0.027141 0.000047 0.000431 37 H 0.000000 0.000000 -0.000076 0.002436 0.361257 -0.007149 38 H -0.000000 0.000000 0.000000 -0.000003 0.004412 -0.010002 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000004 -0.000164 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000157 41 H -0.000000 -0.000000 -0.000035 -0.000316 0.000579 -0.011203 42 H 0.000075 0.001117 -0.000787 0.000163 0.000000 0.000000 43 H -0.000001 0.000016 -0.002116 0.001029 -0.000001 -0.000001 25 26 27 28 29 30 1 S 0.001993 0.000142 0.000001 -0.000001 0.000014 0.000133 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 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.064526 0.004879 -0.000124 -0.000003 0.000630 -0.009849 10 N 0.000013 -0.000091 -0.000146 -0.098878 -0.000054 -0.000090 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 16 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000227 0.000004 -0.000000 0.000000 -0.000000 -0.000020 22 C 0.012004 -0.000079 0.000002 0.000001 -0.000015 -0.000012 23 C -0.070843 -0.016509 0.000103 0.000000 -0.000219 0.011036 24 C 0.339978 -0.045463 0.006290 0.000609 0.006802 -0.042097 25 C 4.844338 0.540360 -0.030405 -0.020988 -0.033450 0.500322 26 C 0.540360 4.951144 0.510511 -0.041628 -0.046947 -0.062485 27 C -0.030405 0.510511 4.857007 0.535936 -0.031357 -0.045622 28 C -0.020988 -0.041628 0.535936 4.912121 0.530440 -0.039381 29 C -0.033450 -0.046947 -0.031357 0.530440 4.879927 0.493073 30 C 0.500322 -0.062485 -0.045622 -0.039381 0.493073 4.970546 31 C 0.001080 0.005123 -0.041145 0.245384 -0.041151 0.004715 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.004559 0.002377 0.000067 0.000001 0.000001 -0.000170 38 H -0.035363 0.373588 -0.029742 0.003279 0.000501 0.004287 39 H 0.002569 -0.027197 0.379702 -0.038459 0.003766 0.000531 40 H 0.002741 0.000470 0.003846 -0.039376 0.380378 -0.027402 41 H -0.039117 0.004328 0.000437 0.003358 -0.032147 0.377626 42 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000026 -0.000049 -0.000000 0.004210 2 F 0.000000 -0.000000 0.000000 -0.000750 0.000100 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017626 4 O 0.000000 0.000000 0.004586 0.008753 -0.000000 0.002661 5 H 0.000000 0.000000 -0.000166 0.000179 -0.000000 -0.000028 6 N 0.000000 -0.041520 -0.029943 0.000112 0.000000 -0.000000 7 N 0.000000 -0.048165 0.003026 -0.000080 -0.000002 -0.000011 8 N 0.000000 0.005500 -0.041646 0.000043 -0.000000 0.000043 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000921 10 N 0.887447 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404359 0.005606 -0.000047 0.000001 -0.000000 12 C 0.000000 0.006040 0.391165 0.001303 -0.000000 -0.000005 13 C 0.000000 -0.000137 0.002060 -0.000782 0.000001 -0.001302 14 C 0.000000 0.000001 -0.000394 -0.009142 0.000012 -0.024069 15 C -0.000000 -0.000001 0.000126 -0.043157 0.000482 -0.008507 16 C -0.000000 0.000005 0.000060 0.360753 0.005118 -0.000229 17 C 0.000000 0.000011 -0.000000 -0.017433 -0.043485 0.000007 18 C -0.000000 0.000011 0.000000 0.005962 0.367317 -0.000016 19 C 0.000000 0.000003 0.000000 0.000080 -0.031363 0.000191 20 C 0.000000 0.000001 -0.000008 0.003351 0.002774 0.000270 21 C -0.000000 -0.000000 0.000039 0.000573 0.000002 0.350927 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.027141 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000047 24 C -0.000002 0.000000 -0.000000 -0.000000 0.000000 0.000431 25 C 0.001080 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005123 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041145 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245384 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041151 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004715 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.665252 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.509950 -0.000108 -0.000000 0.000000 -0.000000 33 H 0.000000 -0.000108 0.476172 0.000118 0.000000 -0.000001 34 H -0.000000 -0.000000 0.000118 0.529434 -0.000128 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000128 0.542052 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.473050 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000195 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.005248 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005422 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000173 -0.000000 -0.000000 0.000000 -0.000000 0.000077 42 H 0.000000 -0.000020 -0.000092 -0.000003 -0.000000 0.000466 43 H 0.000000 0.000005 0.001006 -0.000011 -0.000000 0.000060 37 38 39 40 41 42 1 S -0.026489 -0.000004 -0.000000 -0.000000 0.000092 -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 0.011131 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002861 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000204 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000185 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004326 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030033 9 N 0.003794 0.000017 0.000001 -0.000004 0.015611 0.000002 10 N 0.000000 -0.000000 0.000541 0.000516 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000073 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003971 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.376348 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.030503 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005984 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000069 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000075 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001117 21 C -0.000076 0.000000 0.000000 -0.000000 -0.000035 -0.000787 22 C 0.002436 -0.000003 -0.000000 0.000000 -0.000316 0.000163 23 C 0.361257 0.004412 0.000004 0.000001 0.000579 0.000000 24 C -0.007149 -0.010002 -0.000164 -0.000157 -0.011203 0.000000 25 C -0.004559 -0.035363 0.002569 0.002741 -0.039117 0.000000 26 C 0.002377 0.373588 -0.027197 0.000470 0.004328 0.000000 27 C 0.000067 -0.029742 0.379702 0.003846 0.000437 -0.000000 28 C 0.000001 0.003279 -0.038459 -0.039376 0.003358 0.000000 29 C 0.000001 0.000501 0.003766 0.380378 -0.032147 0.000000 30 C -0.000170 0.004287 0.000531 -0.027402 0.377626 -0.000000 31 C 0.000000 -0.000195 -0.005248 -0.005422 -0.000173 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000092 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 0.000466 37 H 0.443207 0.002288 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002288 0.528417 -0.004063 0.000014 -0.000128 0.000000 39 H -0.000002 -0.004063 0.510845 -0.000128 0.000014 0.000000 40 H 0.000000 0.000014 -0.000128 0.511696 -0.003946 0.000000 41 H -0.000008 -0.000128 0.000014 -0.003946 0.510919 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.487819 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016721 43 1 S 0.000944 2 F -0.000000 3 F 0.000128 4 O -0.001488 5 H -0.000274 6 N 0.000076 7 N 0.002673 8 N -0.035463 9 N -0.000018 10 N 0.000000 11 C -0.000252 12 C -0.000671 13 C 0.385672 14 C -0.039486 15 C 0.005901 16 C 0.000038 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000016 21 C -0.002116 22 C 0.001029 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 0.001006 34 H -0.000011 35 H -0.000000 36 H 0.000060 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016721 43 H 0.502929 Mulliken charges: 1 1 S 0.402256 2 F -0.297331 3 F -0.306146 4 O -0.564487 5 H 0.355202 6 N -0.512555 7 N -0.281698 8 N -0.297655 9 N -0.501058 10 N -0.526190 11 C 0.188187 12 C 0.282567 13 C -0.074685 14 C 0.147118 15 C -0.022784 16 C -0.224217 17 C 0.346354 18 C -0.223424 19 C -0.167712 20 C 0.323006 21 C -0.083141 22 C 0.050989 23 C -0.360778 24 C 0.288373 25 C 0.054090 26 C -0.152525 27 C -0.115360 28 C 0.047586 29 C -0.110191 30 C -0.135136 31 C 0.284335 32 H 0.164063 33 H 0.188368 34 H 0.160975 35 H 0.157126 36 H 0.210365 37 H 0.223024 38 H 0.162698 39 H 0.177290 40 H 0.176772 41 H 0.174033 42 H 0.196271 43 H 0.196026 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.402256 2 F -0.297331 3 F -0.306146 4 O -0.209285 6 N -0.512555 7 N -0.281698 8 N -0.297655 9 N -0.501058 10 N -0.526190 11 C 0.352250 12 C 0.470935 13 C 0.317611 14 C 0.147118 15 C -0.022784 16 C -0.063242 17 C 0.346354 18 C -0.066298 19 C -0.167712 20 C 0.323006 21 C 0.127224 22 C 0.050989 23 C -0.137754 24 C 0.288373 25 C 0.054090 26 C 0.010173 27 C 0.061930 28 C 0.047586 29 C 0.066581 30 C 0.038898 31 C 0.284335 Electronic spatial extent (au): = 101928.0859 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3260 Y= -8.5397 Z= 4.9911 Tot= 9.8967 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.7282 YY= -301.6548 ZZ= -197.1181 XY= -10.0077 XZ= 36.5674 YZ= -43.0071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.7722 YY= -75.1544 ZZ= 29.3823 XY= -10.0077 XZ= 36.5674 YZ= -43.0071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1134.7944 YYY= -5464.2631 ZZZ= -5292.9347 XYY= -549.7226 XXY= -1393.4822 XXZ= -1154.6406 XZZ= 51.1655 YZZ= -2402.2514 YYZ= -2062.6929 XYZ= 176.7833 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7367.4633 YYYY= -78665.9144 ZZZZ= -111660.6787 XXXY= -8330.5878 XXXZ= -5439.2410 YYYX= -10464.2103 YYYZ= -37869.1161 ZZZX= -944.8300 ZZZY= -52617.1738 XXYY= -12370.2761 XXZZ= -12507.9473 YYZZ= -36320.6008 XXYZ= -9044.7514 YYXZ= -1160.1501 ZZXY= -180.0374 N-N= 2.817737371237D+03 E-N=-9.740710513739D+03 KE= 1.741046134444D+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 -0.001293154 0.001443601 0.004019613 2 9 -0.001482625 -0.002531445 -0.002778127 3 9 0.002427889 0.002589166 0.002259590 4 8 -0.002801511 0.001870296 -0.000102223 5 1 0.002836965 -0.000795893 -0.000208052 6 7 0.000135009 0.001344789 -0.001981891 7 7 0.000367762 -0.001795563 -0.000521906 8 7 -0.000897201 -0.001582529 -0.001688144 9 7 -0.000352991 0.000431116 0.002123728 10 7 -0.000241278 0.000358430 0.000843783 11 6 0.000389454 0.001736362 -0.002926310 12 6 -0.000443286 -0.000054071 0.005196966 13 6 0.001217203 0.000479083 0.003302145 14 6 -0.001691716 -0.004332836 -0.001218748 15 6 0.002086039 0.000665607 0.002347550 16 6 0.000656442 -0.001283363 -0.001406254 17 6 0.000772584 0.003235305 0.003026939 18 6 -0.001208957 -0.005284288 -0.000086659 19 6 0.002675227 0.011775153 0.002107070 20 6 -0.005682679 -0.007747041 -0.005732186 21 6 0.000194547 0.000321567 0.001473245 22 6 0.000408595 -0.002870918 -0.001661916 23 6 0.001542332 -0.003027130 -0.005002308 24 6 0.000009534 0.004600823 -0.000698535 25 6 -0.000327554 0.000315365 0.000647801 26 6 0.000525659 -0.001737241 -0.000321617 27 6 -0.000148826 -0.000713898 0.001477503 28 6 0.000341978 -0.000610904 -0.001062776 29 6 -0.000368018 0.002078359 0.000115909 30 6 0.000017993 0.000378291 -0.000222769 31 6 0.000386793 -0.000469337 -0.001422948 32 1 0.000070455 0.000053202 -0.000024100 33 1 0.000053816 0.000598764 0.000272272 34 1 -0.000400639 0.000164684 0.000964269 35 1 0.000206285 0.000000975 -0.000444458 36 1 0.000248032 -0.000002066 0.000161069 37 1 0.000336030 -0.000077538 -0.000368349 38 1 -0.000366482 0.000605953 0.000407433 39 1 0.000163191 -0.000148679 -0.000707455 40 1 0.000151965 -0.000322971 -0.000500449 41 1 -0.000314295 0.000226151 0.000678654 42 1 0.000153124 -0.000612165 0.000281666 43 1 -0.000353690 0.000726831 -0.000619023 ------------------------------------------------------------------- Cartesian Forces: Max 0.011775153 RMS 0.002160861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006927943 RMS 0.001147073 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 -- RFO/linear search 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=-1.13247402D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03557008 RMS(Int)= 0.00038116 Iteration 2 RMS(Cart)= 0.00065800 RMS(Int)= 0.00001566 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37091 -0.00149 0.00000 -0.00547 -0.00547 3.36545 R2 3.21406 -0.00458 0.00000 -0.01289 -0.01290 3.20116 R3 2.53496 0.00396 0.00000 0.00695 0.00695 2.54191 R4 2.56825 0.00416 0.00000 0.00781 0.00781 2.57605 R5 1.83310 -0.00268 0.00000 -0.00501 -0.00501 1.82810 R6 2.67499 -0.00104 0.00000 -0.00241 -0.00241 2.67258 R7 2.56909 0.00023 0.00000 0.00082 0.00082 2.56991 R8 2.48738 0.00385 0.00000 0.00625 0.00625 2.49363 R9 2.55502 0.00114 0.00000 0.00172 0.00173 2.55675 R10 2.49319 0.00029 0.00000 0.00055 0.00055 2.49374 R11 2.55086 -0.00262 0.00000 -0.00503 -0.00503 2.54583 R12 2.71375 0.00150 0.00000 0.00373 0.00373 2.71748 R13 2.52650 0.00117 0.00000 0.00209 0.00210 2.52859 R14 2.54229 -0.00227 0.00000 -0.00397 -0.00397 2.53832 R15 2.19679 0.00095 0.00000 0.00075 0.00075 2.19754 R16 2.04373 0.00005 0.00000 0.00015 0.00015 2.04387 R17 2.04161 -0.00040 0.00000 -0.00111 -0.00111 2.04051 R18 2.92295 0.00050 0.00000 0.00177 0.00177 2.92472 R19 2.05745 -0.00048 0.00000 -0.00138 -0.00138 2.05607 R20 2.06763 -0.00100 0.00000 -0.00289 -0.00289 2.06474 R21 2.96296 0.00060 0.00000 0.00228 0.00228 2.96524 R22 2.78235 0.00004 0.00000 0.00011 0.00011 2.78247 R23 2.64066 -0.00062 0.00000 -0.00162 -0.00164 2.63902 R24 2.63766 0.00090 0.00000 0.00199 0.00199 2.63965 R25 2.62573 -0.00020 0.00000 -0.00075 -0.00076 2.62497 R26 2.04822 -0.00020 0.00000 -0.00055 -0.00055 2.04767 R27 2.64916 0.00045 0.00000 0.00094 0.00095 2.65011 R28 2.58935 0.00461 0.00000 0.00928 0.00930 2.59864 R29 2.05855 0.00016 0.00000 0.00045 0.00045 2.05900 R30 2.57499 0.00185 0.00000 0.00381 0.00383 2.57881 R31 2.62193 -0.00171 0.00000 -0.00356 -0.00356 2.61837 R32 2.04948 0.00002 0.00000 0.00005 0.00005 2.04953 R33 2.63392 0.00331 0.00000 0.00706 0.00706 2.64097 R34 2.04512 -0.00020 0.00000 -0.00056 -0.00056 2.04456 R35 2.77743 -0.00003 0.00000 -0.00008 -0.00008 2.77736 R36 2.64868 0.00051 0.00000 0.00111 0.00111 2.64979 R37 2.64984 0.00081 0.00000 0.00176 0.00176 2.65160 R38 2.62020 -0.00039 0.00000 -0.00080 -0.00080 2.61940 R39 2.05276 -0.00071 0.00000 -0.00201 -0.00201 2.05076 R40 2.64887 0.00060 0.00000 0.00134 0.00134 2.65020 R41 2.05172 -0.00047 0.00000 -0.00134 -0.00134 2.05039 R42 2.64928 0.00052 0.00000 0.00114 0.00114 2.65043 R43 2.70261 -0.00060 0.00000 -0.00146 -0.00146 2.70115 R44 2.61973 -0.00075 0.00000 -0.00158 -0.00158 2.61815 R45 2.05192 -0.00041 0.00000 -0.00115 -0.00115 2.05077 R46 2.05077 -0.00042 0.00000 -0.00117 -0.00117 2.04960 A1 1.54915 -0.00007 0.00000 -0.00083 -0.00085 1.54830 A2 1.88409 0.00226 0.00000 0.01401 0.01401 1.89810 A3 1.78496 0.00096 0.00000 0.00562 0.00562 1.79058 A4 1.78164 0.00194 0.00000 0.00704 0.00705 1.78869 A5 1.91481 -0.00017 0.00000 -0.00122 -0.00123 1.91358 A6 2.10043 0.00170 0.00000 0.00787 0.00786 2.10828 A7 2.25533 -0.00150 0.00000 -0.00499 -0.00501 2.25031 A8 1.95954 -0.00135 0.00000 -0.00494 -0.00494 1.95460 A9 2.01589 -0.00221 0.00000 -0.00898 -0.00898 2.00691 A10 2.14781 0.00114 0.00000 0.00471 0.00471 2.15251 A11 2.11945 0.00107 0.00000 0.00427 0.00427 2.12372 A12 1.92729 -0.00052 0.00000 -0.00242 -0.00242 1.92488 A13 2.21561 0.00079 0.00000 0.00452 0.00452 2.22014 A14 2.14028 -0.00028 0.00000 -0.00211 -0.00211 2.13817 A15 1.93647 -0.00080 0.00000 -0.00328 -0.00329 1.93318 A16 1.87769 0.00044 0.00000 0.00547 0.00547 1.88316 A17 1.91977 0.00005 0.00000 -0.00322 -0.00324 1.91653 A18 1.92486 0.00048 0.00000 0.00542 0.00542 1.93028 A19 1.88751 0.00013 0.00000 -0.00195 -0.00197 1.88555 A20 1.91780 -0.00030 0.00000 -0.00248 -0.00247 1.91533 A21 1.82760 -0.00022 0.00000 -0.00140 -0.00139 1.82621 A22 1.94367 -0.00008 0.00000 0.00402 0.00401 1.94767 A23 1.95536 0.00089 0.00000 0.00656 0.00654 1.96190 A24 1.89981 0.00085 0.00000 0.00332 0.00330 1.90312 A25 1.96952 -0.00130 0.00000 -0.01141 -0.01140 1.95812 A26 1.86863 -0.00012 0.00000 -0.00103 -0.00105 1.86759 A27 2.08438 -0.00119 0.00000 -0.00412 -0.00413 2.08024 A28 2.11116 0.00204 0.00000 0.00877 0.00876 2.11992 A29 2.08127 -0.00084 0.00000 -0.00384 -0.00385 2.07741 A30 2.08471 -0.00066 0.00000 -0.00434 -0.00440 2.08031 A31 2.12830 -0.00021 0.00000 -0.00061 -0.00065 2.12765 A32 2.06648 0.00090 0.00000 0.00641 0.00637 2.07285 A33 2.07372 -0.00122 0.00000 -0.00403 -0.00408 2.06964 A34 2.09189 0.00018 0.00000 0.00154 0.00149 2.09338 A35 2.11569 0.00106 0.00000 0.00348 0.00344 2.11914 A36 2.04076 0.00249 0.00000 0.01160 0.01159 2.05235 A37 2.08181 -0.00133 0.00000 -0.00584 -0.00591 2.07590 A38 2.15814 -0.00113 0.00000 -0.00460 -0.00467 2.15347 A39 2.15778 -0.00693 0.00000 -0.02648 -0.02641 2.13137 A40 2.07637 -0.00161 0.00000 -0.00654 -0.00656 2.06981 A41 2.12443 -0.00326 0.00000 -0.01308 -0.01310 2.11133 A42 2.08049 0.00488 0.00000 0.01989 0.01992 2.10041 A43 2.22544 0.00011 0.00000 0.00054 0.00052 2.22596 A44 2.04942 0.00003 0.00000 0.00032 0.00030 2.04972 A45 2.00827 -0.00014 0.00000 -0.00075 -0.00077 2.00750 A46 1.96521 0.00111 0.00000 0.00438 0.00437 1.96957 A47 2.19297 0.00021 0.00000 0.00071 0.00070 2.19367 A48 2.12388 -0.00133 0.00000 -0.00548 -0.00549 2.11839 A49 1.94637 0.00065 0.00000 0.00263 0.00261 1.94898 A50 2.10467 -0.00074 0.00000 -0.00393 -0.00392 2.10075 A51 2.23192 0.00009 0.00000 0.00123 0.00124 2.23316 A52 2.00440 -0.00033 0.00000 -0.00117 -0.00119 2.00320 A53 2.08899 0.00081 0.00000 0.00321 0.00321 2.09220 A54 2.18965 -0.00048 0.00000 -0.00193 -0.00193 2.18772 A55 2.12515 -0.00105 0.00000 -0.00427 -0.00427 2.12088 A56 2.08013 0.00022 0.00000 0.00080 0.00080 2.08093 A57 2.07791 0.00084 0.00000 0.00347 0.00347 2.08138 A58 2.10721 -0.00055 0.00000 -0.00225 -0.00225 2.10496 A59 2.10200 0.00067 0.00000 0.00355 0.00355 2.10555 A60 2.07387 -0.00011 0.00000 -0.00127 -0.00127 2.07260 A61 2.09062 -0.00059 0.00000 -0.00238 -0.00238 2.08823 A62 2.10444 -0.00029 0.00000 -0.00244 -0.00244 2.10200 A63 2.08811 0.00088 0.00000 0.00483 0.00483 2.09294 A64 2.09292 0.00134 0.00000 0.00557 0.00557 2.09849 A65 2.09321 -0.00049 0.00000 -0.00207 -0.00207 2.09113 A66 2.09706 -0.00085 0.00000 -0.00350 -0.00350 2.09356 A67 2.09212 -0.00094 0.00000 -0.00410 -0.00410 2.08802 A68 2.08753 0.00094 0.00000 0.00498 0.00498 2.09251 A69 2.10354 -0.00000 0.00000 -0.00088 -0.00088 2.10266 A70 2.10556 -0.00009 0.00000 -0.00029 -0.00029 2.10527 A71 2.07322 0.00071 0.00000 0.00428 0.00428 2.07750 A72 2.10441 -0.00062 0.00000 -0.00400 -0.00400 2.10041 A73 3.13997 0.00007 0.00000 0.00381 0.00381 3.14377 A74 3.14094 0.00001 0.00000 0.00082 0.00082 3.14176 D1 -0.00450 -0.00012 0.00000 -0.00880 -0.00880 -0.01330 D2 3.08642 -0.00033 0.00000 -0.01775 -0.01779 3.06863 D3 -0.00418 0.00018 0.00000 0.01127 0.01125 0.00708 D4 3.11641 0.00016 0.00000 0.00789 0.00788 3.12429 D5 -2.89686 -0.00058 0.00000 0.00111 0.00111 -2.89575 D6 -0.84645 0.00025 0.00000 0.00625 0.00623 -0.84022 D7 1.24592 0.00064 0.00000 0.01219 0.01221 1.25813 D8 0.00481 -0.00009 0.00000 -0.00238 -0.00237 0.00244 D9 3.13773 -0.00008 0.00000 -0.00301 -0.00301 3.13472 D10 -0.01436 0.00006 0.00000 0.00256 0.00256 -0.01180 D11 3.12724 0.00016 0.00000 0.00500 0.00500 3.13224 D12 -0.01512 -0.00004 0.00000 0.00050 0.00050 -0.01462 D13 -3.00181 -0.00002 0.00000 -0.00903 -0.00908 -3.01089 D14 0.00641 0.00006 0.00000 0.00117 0.00116 0.00756 D15 -3.12667 0.00005 0.00000 0.00178 0.00178 -3.12489 D16 0.01961 -0.00005 0.00000 -0.00215 -0.00215 0.01746 D17 -3.12199 -0.00014 0.00000 -0.00448 -0.00446 -3.12645 D18 2.98848 0.00032 0.00000 0.01001 0.00997 2.99845 D19 -0.15312 0.00023 0.00000 0.00768 0.00766 -0.14546 D20 1.70919 0.00050 0.00000 0.02312 0.02312 1.73231 D21 -0.39772 0.00010 0.00000 0.01496 0.01496 -0.38275 D22 -2.48628 0.00018 0.00000 0.01651 0.01653 -2.46975 D23 -1.24381 0.00029 0.00000 0.01078 0.01077 -1.23304 D24 2.93247 -0.00010 0.00000 0.00262 0.00261 2.93508 D25 0.84391 -0.00002 0.00000 0.00417 0.00418 0.84809 D26 0.01224 0.00004 0.00000 0.00368 0.00366 0.01591 D27 -3.08096 0.00019 0.00000 0.01204 0.01202 -3.06894 D28 -0.01589 0.00012 0.00000 0.00528 0.00527 -0.01062 D29 -3.14001 0.00004 0.00000 -0.00058 -0.00060 -3.14061 D30 1.21008 -0.00025 0.00000 -0.01043 -0.01044 1.19964 D31 -0.87011 -0.00045 0.00000 -0.01599 -0.01599 -0.88610 D32 -2.94192 -0.00006 0.00000 -0.00985 -0.00984 -2.95176 D33 -2.99434 0.00010 0.00000 -0.00221 -0.00221 -2.99655 D34 1.20866 -0.00011 0.00000 -0.00777 -0.00777 1.20089 D35 -0.86315 0.00029 0.00000 -0.00163 -0.00161 -0.86477 D36 -0.89683 0.00009 0.00000 -0.00321 -0.00322 -0.90005 D37 -2.97701 -0.00011 0.00000 -0.00877 -0.00878 -2.98579 D38 1.23436 0.00029 0.00000 -0.00263 -0.00262 1.23173 D39 -0.10604 0.00046 0.00000 0.05425 0.05425 -0.05179 D40 -3.12554 0.00039 0.00000 0.04687 0.04685 -3.07869 D41 1.90012 0.00065 0.00000 0.05676 0.05678 1.95690 D42 -1.11938 0.00057 0.00000 0.04938 0.04938 -1.07000 D43 -2.24901 -0.00050 0.00000 0.04433 0.04434 -2.20467 D44 1.01468 -0.00058 0.00000 0.03694 0.03693 1.05161 D45 0.13601 -0.00018 0.00000 0.00403 0.00402 0.14003 D46 -2.99437 -0.00038 0.00000 -0.00795 -0.00796 -3.00233 D47 -1.92161 0.00038 0.00000 0.00905 0.00907 -1.91254 D48 1.23120 0.00018 0.00000 -0.00292 -0.00290 1.22829 D49 2.27169 0.00019 0.00000 0.01240 0.01240 2.28409 D50 -0.85868 -0.00001 0.00000 0.00043 0.00042 -0.85827 D51 -3.04901 -0.00027 0.00000 -0.01086 -0.01084 -3.05985 D52 -0.00113 0.00019 0.00000 0.00805 0.00805 0.00693 D53 -0.02740 0.00002 0.00000 -0.00271 -0.00273 -0.03013 D54 3.02048 0.00048 0.00000 0.01620 0.01617 3.03665 D55 0.02682 0.00002 0.00000 0.00275 0.00275 0.02957 D56 3.10343 0.00013 0.00000 0.00680 0.00680 3.11023 D57 -2.99289 -0.00003 0.00000 -0.00460 -0.00462 -2.99751 D58 0.08372 0.00007 0.00000 -0.00055 -0.00057 0.08315 D59 -3.14112 -0.00027 0.00000 -0.01207 -0.01202 3.13005 D60 -0.06561 0.00017 0.00000 0.00518 0.00520 -0.06041 D61 0.09087 -0.00066 0.00000 -0.02996 -0.02996 0.06090 D62 -3.11681 -0.00022 0.00000 -0.01271 -0.01275 -3.12956 D63 -3.10942 0.00040 0.00000 0.01509 0.01512 -3.09430 D64 0.10506 -0.00004 0.00000 -0.00167 -0.00165 0.10341 D65 0.09894 0.00001 0.00000 -0.00213 -0.00212 0.09682 D66 -2.96977 -0.00043 0.00000 -0.01888 -0.01889 -2.98865 D67 -0.04129 -0.00006 0.00000 -0.00190 -0.00190 -0.04318 D68 3.02393 0.00041 0.00000 0.01565 0.01566 3.03959 D69 3.02533 0.00024 0.00000 0.00778 0.00776 3.03309 D70 -0.04942 0.00005 0.00000 0.00332 0.00331 -0.04610 D71 0.07487 0.00003 0.00000 0.00127 0.00126 0.07614 D72 -3.12170 -0.00012 0.00000 -0.00816 -0.00815 -3.12985 D73 -3.07771 0.00023 0.00000 0.01301 0.01300 -3.06471 D74 0.00890 0.00008 0.00000 0.00358 0.00359 0.01249 D75 0.01232 -0.00019 0.00000 -0.01205 -0.01206 0.00026 D76 3.13528 -0.00009 0.00000 -0.00574 -0.00576 3.12952 D77 -3.10637 -0.00016 0.00000 -0.00829 -0.00829 -3.11466 D78 0.01659 -0.00006 0.00000 -0.00198 -0.00199 0.01460 D79 -2.97560 0.00005 0.00000 0.00333 0.00333 -2.97227 D80 0.16421 0.00006 0.00000 0.00365 0.00365 0.16786 D81 0.18545 -0.00005 0.00000 -0.00321 -0.00322 0.18224 D82 -2.95792 -0.00004 0.00000 -0.00290 -0.00290 -2.96082 D83 -3.13531 -0.00003 0.00000 -0.00145 -0.00145 -3.13676 D84 0.02230 -0.00008 0.00000 -0.00357 -0.00357 0.01873 D85 0.00806 -0.00004 0.00000 -0.00177 -0.00176 0.00630 D86 -3.11752 -0.00008 0.00000 -0.00389 -0.00389 -3.12140 D87 3.13561 0.00004 0.00000 0.00166 0.00166 3.13727 D88 -0.00536 0.00007 0.00000 0.00304 0.00304 -0.00232 D89 -0.00771 0.00004 0.00000 0.00196 0.00196 -0.00575 D90 3.13450 0.00007 0.00000 0.00334 0.00334 3.13784 D91 -0.00262 0.00001 0.00000 0.00033 0.00032 -0.00230 D92 -3.13872 -0.00001 0.00000 -0.00054 -0.00054 -3.13926 D93 3.12321 0.00006 0.00000 0.00246 0.00245 3.12566 D94 -0.01289 0.00004 0.00000 0.00159 0.00159 -0.01130 D95 -0.00327 0.00002 0.00000 0.00094 0.00094 -0.00233 D96 3.14127 -0.00001 0.00000 -0.00025 -0.00025 3.14102 D97 3.13288 0.00004 0.00000 0.00178 0.00178 3.13466 D98 -0.00577 0.00001 0.00000 0.00059 0.00059 -0.00518 D99 0.00361 -0.00002 0.00000 -0.00074 -0.00074 0.00287 D100 -3.13910 -0.00004 0.00000 -0.00175 -0.00175 -3.14085 D101 -3.14093 0.00001 0.00000 0.00046 0.00046 -3.14047 D102 -0.00047 -0.00001 0.00000 -0.00055 -0.00055 -0.00101 D103 0.00193 -0.00002 0.00000 -0.00073 -0.00073 0.00120 D104 -3.14029 -0.00005 0.00000 -0.00213 -0.00212 3.14077 D105 -3.13853 0.00001 0.00000 0.00028 0.00028 -3.13824 D106 0.00244 -0.00003 0.00000 -0.00111 -0.00111 0.00132 Item Value Threshold Converged? Maximum Force 0.006928 0.000002 NO RMS Force 0.001147 0.000001 NO Maximum Displacement 0.186115 0.000006 NO RMS Displacement 0.035785 0.000004 NO Predicted change in Energy=-5.800778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.193534 5.322846 7.765196 2 9 0 -0.121207 7.409965 1.317634 3 9 0 3.068814 10.143527 4.793579 4 8 0 2.691706 5.908520 5.070049 5 1 0 1.739221 5.743573 5.032601 6 7 0 4.807670 6.200323 1.543446 7 7 0 4.806147 8.207655 2.581541 8 7 0 4.685440 7.206116 3.483142 9 7 0 1.869874 7.705883 8.779627 10 7 0 -0.100089 9.164273 15.971822 11 6 0 4.881313 7.554133 1.437563 12 6 0 4.675536 6.020238 2.843977 13 6 0 4.412265 7.489547 4.866244 14 6 0 2.907943 7.301982 5.178012 15 6 0 2.063266 8.100802 4.124164 16 6 0 1.284575 7.398496 3.201859 17 6 0 0.614466 8.099917 2.207633 18 6 0 0.645451 9.500917 2.153815 19 6 0 1.457659 10.154925 3.050258 20 6 0 2.176127 9.487463 3.999239 21 6 0 2.545755 7.824981 6.505908 22 6 0 2.190706 7.098714 7.631213 23 6 0 1.775762 5.483663 9.398958 24 6 0 1.644738 6.825094 9.768449 25 6 0 1.277546 7.306154 11.107780 26 6 0 1.230548 6.440770 12.210093 27 6 0 0.876226 6.913680 13.463948 28 6 0 0.564755 8.270846 13.630952 29 6 0 0.613845 9.146583 12.536509 30 6 0 0.968630 8.663032 11.287580 31 6 0 0.198231 8.762185 14.922229 32 1 0 5.001454 8.070852 0.495034 33 1 0 4.573677 5.080506 3.365968 34 1 0 1.240982 6.315808 3.195950 35 1 0 -0.006752 10.016037 1.449218 36 1 0 2.552644 8.901449 6.638009 37 1 0 1.621536 4.606275 10.012955 38 1 0 1.483234 5.391108 12.100337 39 1 0 0.842840 6.242050 14.315454 40 1 0 0.372392 10.195866 12.672189 41 1 0 1.009542 9.329874 10.433174 42 1 0 4.719386 8.514317 5.064542 43 1 0 4.977612 6.805052 5.503150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.161366 0.000000 3 F 5.730235 5.452594 0.000000 4 O 2.802679 4.924169 4.260743 0.000000 5 H 2.801873 4.476498 4.602667 0.967386 0.000000 6 N 6.805428 5.080162 5.397763 4.123031 4.668854 7 N 6.482141 5.149037 3.414534 3.993690 4.635237 8 N 5.300216 5.275873 3.599877 2.859547 3.635940 9 N 2.610114 7.728733 4.823706 4.203201 4.231777 10 N 9.346977 14.758837 11.659931 11.715063 11.608222 11 C 7.227844 5.006033 4.610093 4.549436 5.106384 12 C 5.555635 5.222050 4.835702 2.983866 3.672677 13 C 4.245148 5.757720 2.975525 2.345529 3.197071 14 C 3.334799 4.908149 2.871940 1.414268 1.953380 15 C 4.581608 3.622953 2.373176 2.468955 2.546918 16 C 5.094956 2.350885 3.640367 2.773117 2.509400 17 C 6.410311 1.345120 4.109413 4.160597 3.846800 18 C 7.165225 2.378874 3.640603 5.059338 4.858125 19 C 6.791255 3.609655 2.373840 4.861521 4.844480 20 C 5.614871 4.096919 1.363189 3.771112 3.908380 21 C 2.823216 5.848343 2.929388 2.399129 2.674583 22 C 1.780917 6.730758 4.253720 2.868297 2.965305 23 C 1.693982 8.521557 6.678011 4.445100 4.374239 24 C 2.563386 8.653145 6.147302 4.900124 4.858690 25 C 3.993171 9.890108 7.150416 6.356683 6.289881 26 C 4.683396 11.018723 8.490836 7.307428 7.229193 27 C 6.061504 12.197300 9.508662 8.646610 8.555789 28 C 6.763928 12.362422 9.374241 9.132008 9.038702 29 C 6.315204 11.376260 8.183748 8.399439 8.315984 30 C 5.006438 10.107312 6.983887 7.015270 6.945633 31 C 8.187393 13.675363 10.617810 10.555865 10.454254 32 H 8.263849 5.230210 5.148647 5.562497 6.053751 33 H 5.007696 5.627076 5.471459 2.670452 3.354320 34 H 4.771933 2.565309 4.532639 2.404731 1.987204 35 H 8.170611 2.611901 4.545339 6.104408 5.843202 36 H 3.769073 6.138436 2.282785 3.381636 3.634718 37 H 2.427566 9.300884 7.745815 5.222397 5.109914 38 H 4.393476 11.086780 8.859360 7.152137 7.081148 39 H 6.750940 13.085746 10.528181 9.434356 9.339344 40 H 7.151326 11.701744 8.327420 9.030675 8.947315 41 H 4.957441 9.383908 6.058685 6.580156 6.523817 42 H 4.884562 6.220149 2.334981 3.301772 4.069327 43 H 3.881350 6.624381 3.910552 2.493334 3.440251 6 7 8 9 10 6 N 0.000000 7 N 2.259873 0.000000 8 N 2.188374 1.352973 0.000000 9 N 7.953595 6.876754 6.019131 0.000000 10 N 15.525757 14.292862 13.516760 7.598376 0.000000 11 C 1.359940 1.319631 2.084196 7.937109 15.448352 12 C 1.319573 2.206972 1.347196 6.778280 14.318933 13 C 3.586005 2.427075 1.438030 4.671736 12.103714 14 C 4.246491 3.341419 2.457900 3.769928 11.358817 15 C 4.219441 3.148730 2.843795 4.676184 12.090412 16 C 4.074083 3.666197 3.417896 5.616810 12.965616 17 C 4.651081 4.209703 4.358742 6.702419 13.823760 18 C 5.347012 4.377998 4.832674 6.973001 13.842199 19 C 5.397400 3.901785 4.393340 6.244469 13.052768 20 C 4.874549 3.250351 3.430387 5.110766 12.191322 21 C 5.690501 4.544939 3.754779 2.375036 9.919562 22 C 6.687041 5.793917 4.841667 1.338074 8.892695 23 C 8.450748 7.942326 6.813953 2.308829 7.763262 24 C 8.834317 7.972304 6.992577 1.343222 6.855510 25 C 10.254810 9.271487 8.352177 2.435350 5.386036 26 C 11.253043 10.421890 9.417097 3.711784 4.831011 27 C 12.572331 11.642398 10.687008 4.853636 3.508246 28 C 12.976795 11.835662 11.004170 5.055479 2.592277 29 C 12.129140 10.842434 10.114680 4.215137 3.508759 30 C 10.758778 9.525178 8.766216 2.831643 4.830686 31 C 14.380609 13.184573 12.385843 6.453040 1.162891 32 H 2.153043 2.100088 3.126726 8.864225 16.332552 33 H 2.151820 3.232403 2.131768 6.596277 14.050936 34 H 3.932603 4.082522 3.569233 5.788374 13.158082 35 H 6.143876 5.264637 5.835167 7.911601 14.547860 36 H 6.191591 4.691967 4.168472 2.545993 9.707015 37 H 9.188309 8.850853 7.667147 3.345196 7.697235 38 H 11.097507 10.468150 9.370402 4.066299 5.633124 39 H 13.373325 12.540181 11.534037 5.817473 3.488848 40 H 12.628736 11.199658 10.582040 4.857417 3.489269 41 H 10.161060 8.793278 8.144049 2.472192 5.651134 42 H 4.214318 2.503371 2.052649 4.751331 11.942300 43 H 4.009219 3.245381 2.080061 4.604871 11.871902 11 12 13 14 15 11 C 0.000000 12 C 2.091215 0.000000 13 C 3.461218 2.513512 0.000000 14 C 4.236593 3.196087 1.547697 0.000000 15 C 3.931674 3.576532 2.538131 1.569136 0.000000 16 C 4.009175 3.677810 3.544137 2.559261 1.396510 17 C 4.369996 4.606765 4.675900 3.836650 2.402522 18 C 4.716514 5.369640 5.058831 4.370349 2.802284 19 C 4.591983 5.243369 4.373984 3.843168 2.395716 20 C 4.197377 4.427564 3.121486 2.588703 1.396843 21 C 5.587156 4.604650 2.506965 1.472419 2.445726 22 C 6.768166 5.500465 3.568351 2.563971 3.649633 23 C 8.792900 7.187793 5.614287 4.733340 5.895382 24 C 8.967194 7.601436 5.668537 4.784895 5.801771 25 C 10.322873 9.027200 6.986906 6.149826 7.072461 26 C 11.428694 9.988439 8.071887 7.280488 8.296467 27 C 12.691920 11.314450 9.314274 8.540222 9.489462 28 C 12.954732 11.761062 9.603846 8.825045 9.625667 29 C 11.997240 10.964330 8.718183 7.925460 8.600117 30 C 10.656527 9.592702 7.380328 6.552878 7.268346 31 C 14.325741 13.169992 10.977273 10.218831 10.977886 32 H 1.081570 3.135088 4.448880 5.186929 4.669521 33 H 3.151541 1.079789 2.842598 3.315589 3.999902 34 H 4.228165 3.465171 3.771549 2.771257 2.173462 35 H 5.473051 6.311544 6.130818 5.455771 3.886957 36 H 5.855134 5.215623 2.931008 2.194566 2.683271 37 H 9.636045 7.919624 6.526106 5.683164 6.861829 38 H 11.398261 9.811564 8.081755 7.321190 8.443827 39 H 13.559901 12.096840 10.177653 9.427670 10.431050 40 H 12.390558 11.512891 9.196603 8.424148 8.961979 41 H 9.953134 9.054784 6.779088 5.944157 6.513414 42 H 3.755416 3.339650 1.088025 2.182649 2.847855 43 H 4.135141 2.788975 1.092612 2.153181 3.474764 16 17 18 19 20 16 C 0.000000 17 C 1.389073 0.000000 18 C 2.434554 1.402376 0.000000 19 C 2.766016 2.375721 1.375143 0.000000 20 C 2.407169 2.752076 2.397653 1.364649 0.000000 21 C 3.562191 4.720237 5.035934 4.307448 3.030488 22 C 4.531018 5.736041 6.177402 5.555442 4.347134 23 C 6.504758 7.740061 8.361102 7.888464 6.734067 24 C 6.601409 7.736444 8.132727 7.500457 6.376077 25 C 7.906463 8.960041 9.240672 8.548192 7.489786 26 C 9.059163 10.157831 10.527847 9.886814 8.808778 27 C 10.281647 11.321674 11.604575 10.921935 9.894181 28 C 10.490239 11.424706 11.543148 10.784160 9.841065 29 C 9.520576 10.381772 10.388786 9.576937 8.685729 30 C 8.190101 9.104283 9.177808 8.385604 7.433548 31 C 11.849340 12.738634 12.797583 12.019550 11.124289 32 H 4.646951 4.709512 4.875592 4.840559 4.718974 33 H 4.027183 5.112136 6.036581 5.963134 5.056733 34 H 1.083581 2.133620 3.403766 3.847986 3.402817 35 H 3.404527 2.152353 1.089575 2.174194 3.398082 36 H 3.959039 4.901756 4.909658 3.955015 2.729154 37 H 7.368925 8.610620 9.310013 8.904690 7.765200 38 H 9.124252 10.293590 10.794707 10.227342 9.104285 39 H 11.182330 12.251660 12.592246 11.941241 10.896543 40 H 9.916880 10.675136 10.544843 9.683028 8.886807 41 H 7.489845 8.326368 8.289126 7.442376 6.540739 42 H 4.063566 5.018368 5.103201 4.169868 2.924047 43 H 4.391656 5.619088 6.103553 5.443197 4.159976 21 22 23 24 25 21 C 0.000000 22 C 1.385582 0.000000 23 C 3.800578 2.430121 0.000000 24 C 3.529274 2.222774 1.397543 0.000000 25 C 4.801537 3.600473 2.547501 1.469713 0.000000 26 C 6.015275 4.724503 3.019237 2.506169 1.402210 27 C 7.213329 5.981880 4.402074 3.775602 2.422111 28 C 7.408739 6.325699 5.210058 4.263273 2.793761 29 C 6.468930 5.544563 4.960973 3.756888 2.422590 30 C 5.104315 4.160478 3.785068 2.478487 1.403166 31 C 8.787700 7.739251 6.613912 5.692641 4.223147 32 H 6.497809 7.731133 9.817255 9.940607 11.273093 33 H 4.637223 5.286212 6.662420 7.253553 8.703657 34 H 3.864694 4.602877 6.281383 6.604554 7.973655 35 H 6.073396 7.180297 9.322990 9.061961 10.113392 36 H 1.084565 2.089811 4.461799 3.864609 4.914234 37 H 4.849085 3.494123 1.081937 2.232370 2.933652 38 H 6.192764 4.836269 2.718747 2.742280 2.166767 39 H 8.148289 6.872386 5.061366 4.653842 3.407413 40 H 6.954683 6.189511 5.906635 4.627384 3.408389 41 H 4.477507 3.771500 4.055864 2.668194 2.149968 42 H 2.697664 3.871170 6.052846 5.868021 7.058799 43 H 2.821295 3.518769 5.212986 5.413060 6.734498 26 27 28 29 30 26 C 0.000000 27 C 1.386125 0.000000 28 C 2.410664 1.402428 0.000000 29 C 2.794332 2.432045 1.402545 0.000000 30 C 2.420347 2.793806 2.410046 1.385467 0.000000 31 C 3.716225 2.450149 1.429388 2.451970 3.716722 32 H 12.414487 13.658304 13.866385 12.861004 11.536611 33 H 9.552245 10.908752 11.472560 10.784807 9.411843 34 H 9.015015 10.291855 10.638079 9.780216 8.429597 35 H 11.406571 12.440177 12.319373 11.138631 9.978745 36 H 6.233057 7.304454 7.297302 6.213802 4.917769 37 H 2.888885 4.217696 5.256973 5.291329 4.302119 38 H 1.085213 2.132164 3.388109 3.879391 3.410408 39 H 2.149966 1.085019 2.159141 3.413708 3.878789 40 H 3.879524 3.413719 2.159151 1.085221 2.149935 41 H 3.399001 3.878319 3.397817 2.148066 1.084602 42 H 8.217693 9.374537 9.523845 8.549007 7.267495 43 H 7.691311 8.955862 9.363921 8.601939 7.278987 31 32 33 34 35 31 C 0.000000 32 H 15.221460 0.000000 33 H 12.893660 4.167423 0.000000 34 H 12.024047 4.951391 3.558333 0.000000 35 H 13.532782 5.456771 7.000981 4.277804 0.000000 36 H 8.613418 6.665035 5.421294 4.500418 5.892059 37 H 6.587743 10.677919 7.288517 7.038386 10.259358 38 H 4.580226 12.419418 9.270195 8.955549 11.707107 39 H 2.671100 14.547942 11.625816 11.126875 13.435208 40 H 2.673660 13.199507 11.420309 10.276595 11.230813 41 H 4.596968 10.783651 8.983629 7.843186 9.067256 42 H 10.847870 4.599633 3.833724 4.519333 6.136947 43 H 10.742062 5.165660 2.775747 4.418703 7.182526 36 37 38 39 40 36 H 0.000000 37 H 5.541276 0.000000 38 H 6.580514 2.234335 0.000000 39 H 8.302952 4.668364 2.457835 0.000000 40 H 6.545254 6.314698 4.964543 4.307471 0.000000 41 H 4.119222 4.781580 4.303219 4.963321 2.483765 42 H 2.705631 7.025401 8.350421 10.284464 8.921897 43 H 3.400479 6.036241 7.598209 9.750385 9.170648 41 42 43 41 H 0.000000 42 H 6.576495 0.000000 43 H 6.813622 1.783437 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3389160 0.0578529 0.0550315 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6681928351 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.6232132519 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= -0.039081 0.015963 -0.009100 Rot= 0.999999 -0.000217 -0.000182 0.001208 Ang= -0.14 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 887 523. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2309 24. Error on total polarization charges = 0.00895 SCF Done: E(RAPFD) = -1753.58643595 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 0.000045135 0.001242599 0.001632088 2 9 -0.001119148 -0.000842421 -0.000982149 3 9 0.001155854 0.000936923 0.002415498 4 8 -0.000112264 0.001452702 0.000907445 5 1 0.000581551 -0.000110471 0.000230299 6 7 0.000341257 -0.000897320 -0.001037887 7 7 0.000254849 0.001242653 0.001139101 8 7 -0.000504461 0.000794971 -0.002454646 9 7 -0.000513533 -0.000662753 0.002013174 10 7 -0.000016789 -0.000087498 0.000065122 11 6 -0.000322113 -0.001464118 0.001965014 12 6 0.000098818 0.000489173 0.000096457 13 6 0.000732749 -0.000093757 0.001179262 14 6 -0.000932270 -0.001944440 -0.002225437 15 6 0.001999863 0.000283347 0.002257003 16 6 -0.000318136 -0.000002543 -0.000643400 17 6 0.000890441 0.002329843 0.000644114 18 6 -0.000545452 -0.004446054 -0.000088419 19 6 0.001204345 0.006152205 0.000596736 20 6 -0.003382829 -0.005023596 -0.002436656 21 6 0.000073458 0.000571036 0.000304136 22 6 0.000274925 -0.001111590 -0.002210401 23 6 -0.000069836 -0.001758695 -0.002425058 24 6 0.000423328 0.002944024 0.000216559 25 6 -0.000156916 -0.000026762 0.000270496 26 6 0.000160800 -0.000170395 -0.000516962 27 6 -0.000180117 0.000424205 0.000508486 28 6 0.000152377 -0.000579274 -0.000334452 29 6 -0.000160653 0.000280590 0.000420157 30 6 0.000237102 -0.000561321 -0.000467991 31 6 -0.000021685 0.000305798 0.000089100 32 1 -0.000083155 -0.000051340 0.000189430 33 1 -0.000093571 0.000059635 -0.000199305 34 1 -0.000347204 0.000247563 -0.000348488 35 1 -0.000044446 -0.000035101 -0.000163522 36 1 0.000250905 0.000517251 -0.000419564 37 1 0.000004581 -0.000048245 0.000119540 38 1 -0.000057626 0.000057354 0.000045368 39 1 0.000005118 0.000039298 -0.000035740 40 1 0.000019607 -0.000085151 -0.000007247 41 1 -0.000032455 0.000056693 -0.000001158 42 1 -0.000050962 -0.000375677 -0.000237473 43 1 0.000158558 -0.000049342 -0.000068629 ------------------------------------------------------------------- Cartesian Forces: Max 0.006152205 RMS 0.001244323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003619932 RMS 0.000673946 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 Update second derivatives using D2CorX and points 1 2 DE= -5.91D-04 DEPred=-5.80D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 5.0454D-01 4.6791D-01 Trust test= 1.02D+00 RLast= 1.56D-01 DXMaxT set to 4.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00350 0.01132 0.01166 0.01194 Eigenvalues --- 0.01343 0.01488 0.01547 0.01596 0.01690 Eigenvalues --- 0.01693 0.01733 0.01790 0.01831 0.01925 Eigenvalues --- 0.02014 0.02056 0.02065 0.02083 0.02125 Eigenvalues --- 0.02132 0.02138 0.02165 0.02166 0.02167 Eigenvalues --- 0.02197 0.02200 0.02214 0.02226 0.02250 Eigenvalues --- 0.02255 0.02309 0.02405 0.02456 0.02478 Eigenvalues --- 0.02520 0.02561 0.04487 0.05530 0.05557 Eigenvalues --- 0.06595 0.07510 0.09204 0.12636 0.13067 Eigenvalues --- 0.15974 0.15981 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16119 Eigenvalues --- 0.16505 0.17335 0.18678 0.22002 0.22009 Eigenvalues --- 0.22044 0.22973 0.23440 0.23485 0.23647 Eigenvalues --- 0.23782 0.24064 0.24266 0.24709 0.24922 Eigenvalues --- 0.24967 0.24972 0.24986 0.24998 0.24999 Eigenvalues --- 0.25000 0.26121 0.27113 0.27919 0.29933 Eigenvalues --- 0.34193 0.34397 0.34890 0.34970 0.35250 Eigenvalues --- 0.35298 0.35312 0.35374 0.35457 0.35516 Eigenvalues --- 0.35558 0.35738 0.35771 0.35834 0.35946 Eigenvalues --- 0.40082 0.40996 0.41548 0.42301 0.42323 Eigenvalues --- 0.42765 0.43629 0.44290 0.45318 0.45356 Eigenvalues --- 0.46330 0.46514 0.46623 0.47046 0.47553 Eigenvalues --- 0.48166 0.48666 0.51552 0.51892 0.52235 Eigenvalues --- 0.53469 0.53873 0.54023 0.55659 0.56649 Eigenvalues --- 0.59598 0.63031 1.26180 RFO step: Lambda=-1.72400997D-03 EMin= 2.29580572D-03 Quartic linear search produced a step of 0.04950. Iteration 1 RMS(Cart)= 0.10198665 RMS(Int)= 0.00536107 Iteration 2 RMS(Cart)= 0.00928933 RMS(Int)= 0.00008305 Iteration 3 RMS(Cart)= 0.00007317 RMS(Int)= 0.00007497 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36545 -0.00098 -0.00027 -0.01227 -0.01255 3.35290 R2 3.20116 -0.00152 -0.00064 -0.02463 -0.02528 3.17588 R3 2.54191 0.00169 0.00034 0.01398 0.01432 2.55623 R4 2.57605 0.00262 0.00039 0.01743 0.01782 2.59387 R5 1.82810 -0.00056 -0.00025 -0.00887 -0.00912 1.81897 R6 2.67258 -0.00148 -0.00012 -0.00747 -0.00759 2.66499 R7 2.56991 -0.00012 0.00004 0.00107 0.00109 2.57100 R8 2.49363 -0.00058 0.00031 0.00865 0.00895 2.50259 R9 2.55675 -0.00139 0.00009 -0.00019 -0.00009 2.55666 R10 2.49374 0.00019 0.00003 0.00118 0.00120 2.49494 R11 2.54583 0.00012 -0.00025 -0.00754 -0.00777 2.53806 R12 2.71748 0.00020 0.00018 0.00627 0.00646 2.72394 R13 2.52859 0.00153 0.00010 0.00621 0.00632 2.53491 R14 2.53832 -0.00111 -0.00020 -0.00824 -0.00843 2.52989 R15 2.19754 0.00003 0.00004 0.00119 0.00122 2.19877 R16 2.04387 -0.00020 0.00001 -0.00039 -0.00038 2.04349 R17 2.04051 -0.00014 -0.00005 -0.00213 -0.00218 2.03832 R18 2.92472 0.00037 0.00009 0.00416 0.00425 2.92897 R19 2.05607 -0.00041 -0.00007 -0.00341 -0.00348 2.05259 R20 2.06474 0.00007 -0.00014 -0.00422 -0.00436 2.06038 R21 2.96524 -0.00078 0.00011 0.00026 0.00038 2.96561 R22 2.78247 -0.00029 0.00001 -0.00072 -0.00071 2.78176 R23 2.63902 0.00066 -0.00008 -0.00112 -0.00125 2.63777 R24 2.63965 -0.00120 0.00010 0.00020 0.00038 2.64003 R25 2.62497 -0.00011 -0.00004 -0.00155 -0.00172 2.62325 R26 2.04767 -0.00023 -0.00003 -0.00156 -0.00159 2.04608 R27 2.65011 -0.00137 0.00005 -0.00182 -0.00185 2.64826 R28 2.59864 0.00253 0.00046 0.01993 0.02044 2.61909 R29 2.05900 0.00012 0.00002 0.00106 0.00108 2.06008 R30 2.57881 0.00145 0.00019 0.00905 0.00936 2.58818 R31 2.61837 -0.00067 -0.00018 -0.00702 -0.00720 2.61117 R32 2.04953 0.00046 0.00000 0.00151 0.00151 2.05105 R33 2.64097 0.00168 0.00035 0.01476 0.01511 2.65609 R34 2.04456 0.00011 -0.00003 -0.00053 -0.00056 2.04401 R35 2.77736 -0.00007 -0.00000 -0.00032 -0.00033 2.77703 R36 2.64979 -0.00007 0.00006 0.00155 0.00160 2.65139 R37 2.65160 -0.00037 0.00009 0.00181 0.00189 2.65349 R38 2.61940 0.00044 -0.00004 -0.00023 -0.00027 2.61913 R39 2.05076 -0.00007 -0.00010 -0.00332 -0.00342 2.04734 R40 2.65020 -0.00034 0.00007 0.00124 0.00131 2.65151 R41 2.05039 -0.00005 -0.00007 -0.00222 -0.00228 2.04810 R42 2.65043 -0.00007 0.00006 0.00159 0.00165 2.65207 R43 2.70115 0.00022 -0.00007 -0.00164 -0.00171 2.69944 R44 2.61815 0.00036 -0.00008 -0.00162 -0.00170 2.61645 R45 2.05077 -0.00009 -0.00006 -0.00204 -0.00209 2.04868 R46 2.04960 0.00003 -0.00006 -0.00169 -0.00175 2.04785 A1 1.54830 0.00046 -0.00004 0.00039 0.00034 1.54864 A2 1.89810 0.00035 0.00069 0.02383 0.02453 1.92263 A3 1.79058 -0.00141 0.00028 0.00235 0.00262 1.79320 A4 1.78869 -0.00152 0.00035 0.00359 0.00398 1.79266 A5 1.91358 0.00092 -0.00006 0.00207 0.00196 1.91553 A6 2.10828 -0.00036 0.00039 0.01104 0.01132 2.11960 A7 2.25031 -0.00054 -0.00025 -0.00950 -0.00990 2.24042 A8 1.95460 0.00010 -0.00024 -0.00671 -0.00693 1.94768 A9 2.00691 0.00170 -0.00044 -0.00551 -0.00596 2.00095 A10 2.15251 -0.00080 0.00023 0.00340 0.00363 2.15615 A11 2.12372 -0.00090 0.00021 0.00209 0.00230 2.12603 A12 1.92488 0.00031 -0.00012 -0.00245 -0.00255 1.92233 A13 2.22014 -0.00030 0.00022 0.00533 0.00553 2.22567 A14 2.13817 -0.00001 -0.00010 -0.00288 -0.00301 2.13516 A15 1.93318 -0.00008 -0.00016 -0.00566 -0.00585 1.92733 A16 1.88316 -0.00014 0.00027 0.00607 0.00635 1.88951 A17 1.91653 -0.00002 -0.00016 -0.00513 -0.00532 1.91121 A18 1.93028 0.00015 0.00027 0.00932 0.00959 1.93988 A19 1.88555 0.00010 -0.00010 -0.00148 -0.00162 1.88393 A20 1.91533 -0.00001 -0.00012 -0.00326 -0.00337 1.91196 A21 1.82621 -0.00066 -0.00007 -0.00243 -0.00258 1.82363 A22 1.94767 0.00086 0.00020 0.01761 0.01778 1.96545 A23 1.96190 0.00051 0.00032 0.01220 0.01251 1.97441 A24 1.90312 0.00101 0.00016 0.01141 0.01130 1.91442 A25 1.95812 -0.00019 -0.00056 -0.02345 -0.02399 1.93413 A26 1.86759 -0.00143 -0.00005 -0.01451 -0.01460 1.85298 A27 2.08024 0.00220 -0.00020 0.00422 0.00380 2.08405 A28 2.11992 -0.00150 0.00043 0.00776 0.00797 2.12790 A29 2.07741 -0.00066 -0.00019 -0.00857 -0.00887 2.06855 A30 2.08031 -0.00025 -0.00022 -0.00892 -0.00936 2.07095 A31 2.12765 0.00064 -0.00003 0.00336 0.00329 2.13094 A32 2.07285 -0.00039 0.00032 0.00718 0.00746 2.08031 A33 2.06964 -0.00022 -0.00020 -0.00722 -0.00741 2.06223 A34 2.09338 -0.00026 0.00007 0.00114 0.00123 2.09460 A35 2.11914 0.00048 0.00017 0.00686 0.00684 2.12597 A36 2.05235 0.00146 0.00057 0.02523 0.02580 2.07815 A37 2.07590 -0.00084 -0.00029 -0.01381 -0.01418 2.06172 A38 2.15347 -0.00063 -0.00023 -0.01053 -0.01083 2.14263 A39 2.13137 -0.00362 -0.00131 -0.05567 -0.05663 2.07474 A40 2.06981 -0.00197 -0.00032 -0.01823 -0.01891 2.05090 A41 2.11133 -0.00061 -0.00065 -0.02232 -0.02333 2.08800 A42 2.10041 0.00262 0.00099 0.04262 0.04364 2.14405 A43 2.22596 -0.00036 0.00003 -0.00102 -0.00102 2.22494 A44 2.04972 -0.00036 0.00001 -0.00237 -0.00238 2.04735 A45 2.00750 0.00072 -0.00004 0.00338 0.00332 2.01082 A46 1.96957 -0.00026 0.00022 0.00577 0.00597 1.97554 A47 2.19367 -0.00027 0.00003 -0.00022 -0.00022 2.19345 A48 2.11839 0.00052 -0.00027 -0.00622 -0.00652 2.11187 A49 1.94898 0.00014 0.00013 0.00446 0.00457 1.95355 A50 2.10075 -0.00000 -0.00019 -0.00561 -0.00582 2.09493 A51 2.23316 -0.00013 0.00006 0.00139 0.00144 2.23460 A52 2.00320 -0.00045 -0.00006 -0.00385 -0.00389 1.99931 A53 2.09220 0.00052 0.00016 0.00715 0.00730 2.09950 A54 2.18772 -0.00007 -0.00010 -0.00331 -0.00341 2.18431 A55 2.12088 0.00014 -0.00021 -0.00596 -0.00617 2.11471 A56 2.08093 -0.00020 0.00004 0.00034 0.00038 2.08131 A57 2.08138 0.00007 0.00017 0.00562 0.00579 2.08717 A58 2.10496 -0.00005 -0.00011 -0.00368 -0.00380 2.10116 A59 2.10555 0.00007 0.00018 0.00587 0.00604 2.11159 A60 2.07260 -0.00002 -0.00006 -0.00214 -0.00221 2.07039 A61 2.08823 -0.00004 -0.00012 -0.00381 -0.00393 2.08430 A62 2.10200 0.00003 -0.00012 -0.00358 -0.00371 2.09830 A63 2.09294 0.00001 0.00024 0.00740 0.00764 2.10058 A64 2.09849 0.00007 0.00028 0.00890 0.00918 2.10767 A65 2.09113 0.00005 -0.00010 -0.00297 -0.00308 2.08805 A66 2.09356 -0.00012 -0.00017 -0.00592 -0.00610 2.08746 A67 2.08802 -0.00005 -0.00020 -0.00653 -0.00673 2.08128 A68 2.09251 0.00002 0.00025 0.00773 0.00797 2.10048 A69 2.10266 0.00003 -0.00004 -0.00120 -0.00124 2.10142 A70 2.10527 -0.00000 -0.00001 -0.00047 -0.00049 2.10478 A71 2.07750 0.00005 0.00021 0.00693 0.00714 2.08464 A72 2.10041 -0.00005 -0.00020 -0.00646 -0.00665 2.09376 A73 3.14377 -0.00022 0.00019 -0.00796 -0.00777 3.13600 A74 3.14176 -0.00004 0.00004 -0.00122 -0.00117 3.14058 D1 -0.01330 0.00025 -0.00044 0.00405 0.00363 -0.00967 D2 3.06863 0.00025 -0.00088 -0.00886 -0.00978 3.05886 D3 0.00708 -0.00028 0.00056 -0.00251 -0.00196 0.00511 D4 3.12429 -0.00004 0.00039 0.00722 0.00758 3.13187 D5 -2.89575 -0.00067 0.00006 -0.01428 -0.01422 -2.90996 D6 -0.84022 0.00058 0.00031 0.00671 0.00690 -0.83332 D7 1.25813 -0.00030 0.00060 0.00902 0.00974 1.26786 D8 0.00244 0.00010 -0.00012 0.00102 0.00094 0.00338 D9 3.13472 0.00007 -0.00015 -0.00195 -0.00210 3.13262 D10 -0.01180 -0.00008 0.00013 0.00090 0.00101 -0.01079 D11 3.13224 -0.00003 0.00025 0.00638 0.00659 3.13883 D12 -0.01462 0.00002 0.00002 0.00281 0.00287 -0.01175 D13 -3.01089 -0.00007 -0.00045 -0.01981 -0.02047 -3.03136 D14 0.00756 -0.00008 0.00006 -0.00245 -0.00243 0.00514 D15 -3.12489 -0.00004 0.00009 0.00046 0.00055 -3.12434 D16 0.01746 0.00006 -0.00011 -0.00250 -0.00260 0.01486 D17 -3.12645 0.00001 -0.00022 -0.00765 -0.00783 -3.13427 D18 2.99845 0.00020 0.00049 0.02486 0.02522 3.02366 D19 -0.14546 0.00015 0.00038 0.01970 0.01999 -0.12547 D20 1.73231 0.00017 0.00114 0.04161 0.04276 1.77507 D21 -0.38275 0.00013 0.00074 0.02971 0.03046 -0.35230 D22 -2.46975 0.00023 0.00082 0.03297 0.03382 -2.43593 D23 -1.23304 -0.00008 0.00053 0.01258 0.01309 -1.21995 D24 2.93508 -0.00012 0.00013 0.00068 0.00079 2.93587 D25 0.84809 -0.00002 0.00021 0.00394 0.00415 0.85224 D26 0.01591 -0.00014 0.00018 -0.00452 -0.00435 0.01155 D27 -3.06894 -0.00010 0.00060 0.00755 0.00814 -3.06080 D28 -0.01062 -0.00008 0.00026 0.00267 0.00292 -0.00770 D29 -3.14061 0.00005 -0.00003 0.00285 0.00280 -3.13781 D30 1.19964 0.00043 -0.00052 0.00447 0.00392 1.20356 D31 -0.88610 -0.00072 -0.00079 -0.02042 -0.02123 -0.90733 D32 -2.95176 0.00051 -0.00049 0.00454 0.00413 -2.94763 D33 -2.99655 0.00030 -0.00011 0.01445 0.01429 -2.98226 D34 1.20089 -0.00085 -0.00038 -0.01044 -0.01085 1.19004 D35 -0.86477 0.00039 -0.00008 0.01451 0.01451 -0.85026 D36 -0.90005 0.00044 -0.00016 0.01508 0.01487 -0.88518 D37 -2.98579 -0.00071 -0.00043 -0.00981 -0.01027 -2.99607 D38 1.23173 0.00052 -0.00013 0.01515 0.01508 1.24682 D39 -0.05179 -0.00062 0.00269 -0.14706 -0.14440 -0.19619 D40 -3.07869 -0.00094 0.00232 -0.18121 -0.17908 3.02542 D41 1.95690 -0.00033 0.00281 -0.13322 -0.13022 1.82668 D42 -1.07000 -0.00065 0.00244 -0.16736 -0.16490 -1.23490 D43 -2.20467 -0.00083 0.00219 -0.16349 -0.16121 -2.36588 D44 1.05161 -0.00115 0.00183 -0.19764 -0.19588 0.85573 D45 0.14003 -0.00048 0.00020 -0.00921 -0.00905 0.13098 D46 -3.00233 -0.00042 -0.00039 -0.02192 -0.02234 -3.02467 D47 -1.91254 0.00015 0.00045 0.00155 0.00218 -1.91036 D48 1.22829 0.00021 -0.00014 -0.01116 -0.01112 1.21718 D49 2.28409 -0.00007 0.00061 0.01054 0.01100 2.29509 D50 -0.85827 -0.00001 0.00002 -0.00217 -0.00229 -0.86056 D51 -3.05985 0.00002 -0.00054 -0.02323 -0.02378 -3.08364 D52 0.00693 -0.00003 0.00040 0.00268 0.00307 0.00999 D53 -0.03013 0.00026 -0.00014 0.01114 0.01080 -0.01933 D54 3.03665 0.00022 0.00080 0.03704 0.03765 3.07429 D55 0.02957 -0.00048 0.00014 -0.01675 -0.01674 0.01283 D56 3.11023 0.00030 0.00034 0.02077 0.02098 3.13122 D57 -2.99751 -0.00098 -0.00023 -0.05166 -0.05191 -3.04943 D58 0.08315 -0.00020 -0.00003 -0.01414 -0.01420 0.06895 D59 3.13005 0.00009 -0.00059 -0.01510 -0.01570 3.11435 D60 -0.06041 -0.00001 0.00026 0.00340 0.00356 -0.05685 D61 0.06090 0.00008 -0.00148 -0.04006 -0.04160 0.01930 D62 -3.12956 -0.00001 -0.00063 -0.02155 -0.02234 3.13129 D63 -3.09430 -0.00022 0.00075 0.00796 0.00866 -3.08563 D64 0.10341 -0.00012 -0.00008 -0.00882 -0.00892 0.09449 D65 0.09682 -0.00013 -0.00011 -0.01056 -0.01072 0.08610 D66 -2.98865 -0.00003 -0.00093 -0.02735 -0.02830 -3.01696 D67 -0.04318 0.00013 -0.00009 0.00647 0.00637 -0.03681 D68 3.03959 0.00003 0.00078 0.02403 0.02478 3.06437 D69 3.03309 0.00076 0.00038 0.04444 0.04468 3.07778 D70 -0.04610 0.00000 0.00016 0.00580 0.00597 -0.04013 D71 0.07614 0.00006 0.00006 0.00472 0.00475 0.08089 D72 -3.12985 0.00003 -0.00040 -0.00881 -0.00921 -3.13906 D73 -3.06471 0.00000 0.00064 0.01717 0.01781 -3.04690 D74 0.01249 -0.00003 0.00018 0.00364 0.00385 0.01634 D75 0.00026 0.00028 -0.00060 0.00058 -0.00002 0.00024 D76 3.12952 0.00015 -0.00029 0.00048 0.00019 3.12971 D77 -3.11466 0.00002 -0.00041 -0.00996 -0.01039 -3.12504 D78 0.01460 -0.00012 -0.00010 -0.01006 -0.01017 0.00443 D79 -2.97227 -0.00007 0.00016 -0.00006 0.00011 -2.97216 D80 0.16786 -0.00007 0.00018 0.00046 0.00064 0.16851 D81 0.18224 0.00007 -0.00016 0.00013 -0.00003 0.18221 D82 -2.96082 0.00007 -0.00014 0.00064 0.00050 -2.96032 D83 -3.13676 -0.00001 -0.00007 -0.00259 -0.00266 -3.13941 D84 0.01873 -0.00002 -0.00018 -0.00590 -0.00608 0.01265 D85 0.00630 -0.00001 -0.00009 -0.00311 -0.00319 0.00311 D86 -3.12140 -0.00002 -0.00019 -0.00641 -0.00661 -3.12801 D87 3.13727 0.00000 0.00008 0.00254 0.00262 3.13989 D88 -0.00232 0.00001 0.00015 0.00493 0.00509 0.00277 D89 -0.00575 0.00000 0.00010 0.00303 0.00313 -0.00262 D90 3.13784 0.00001 0.00017 0.00542 0.00560 -3.13974 D91 -0.00230 0.00001 0.00002 0.00089 0.00090 -0.00139 D92 -3.13926 0.00001 -0.00003 -0.00046 -0.00048 -3.13974 D93 3.12566 0.00002 0.00012 0.00420 0.00431 3.12997 D94 -0.01130 0.00001 0.00008 0.00285 0.00293 -0.00838 D95 -0.00233 0.00000 0.00005 0.00144 0.00149 -0.00084 D96 3.14102 0.00001 -0.00001 -0.00008 -0.00010 3.14092 D97 3.13466 0.00000 0.00009 0.00275 0.00284 3.13750 D98 -0.00518 0.00001 0.00003 0.00123 0.00126 -0.00392 D99 0.00287 -0.00001 -0.00004 -0.00151 -0.00154 0.00133 D100 -3.14085 -0.00000 -0.00009 -0.00266 -0.00275 3.13959 D101 -3.14047 -0.00001 0.00002 0.00002 0.00004 -3.14043 D102 -0.00101 -0.00001 -0.00003 -0.00113 -0.00116 -0.00218 D103 0.00120 0.00001 -0.00004 -0.00076 -0.00079 0.00041 D104 3.14077 -0.00000 -0.00011 -0.00316 -0.00326 3.13751 D105 -3.13824 -0.00000 0.00001 0.00039 0.00040 -3.13784 D106 0.00132 -0.00001 -0.00006 -0.00201 -0.00206 -0.00074 Item Value Threshold Converged? Maximum Force 0.003620 0.000002 NO RMS Force 0.000674 0.000001 NO Maximum Displacement 0.683555 0.000006 NO RMS Displacement 0.105932 0.000004 NO Predicted change in Energy=-1.036624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.165350 5.322702 7.764334 2 9 0 0.110894 7.487439 1.104301 3 9 0 2.707092 10.124972 5.104562 4 8 0 2.666901 5.875799 5.054296 5 1 0 1.725259 5.681084 5.010506 6 7 0 4.844538 6.156246 1.566918 7 7 0 4.856766 8.166284 2.592484 8 7 0 4.675234 7.174678 3.494797 9 7 0 1.856468 7.717594 8.759821 10 7 0 -0.026756 9.175041 15.973999 11 6 0 4.956794 7.507313 1.452814 12 6 0 4.659547 5.987288 2.867315 13 6 0 4.382494 7.460094 4.877044 14 6 0 2.871040 7.267116 5.160929 15 6 0 2.028794 8.082274 4.117400 16 6 0 1.385875 7.407373 3.078383 17 6 0 0.703123 8.149548 2.124431 18 6 0 0.588008 9.543193 2.216191 19 6 0 1.257773 10.208855 3.230684 20 6 0 1.976806 9.478185 4.138939 21 6 0 2.514607 7.803984 6.484423 22 6 0 2.161328 7.090580 7.613822 23 6 0 1.767254 5.497384 9.387737 24 6 0 1.640319 6.848227 9.754689 25 6 0 1.286928 7.330720 11.097024 26 6 0 1.253576 6.459463 12.196281 27 6 0 0.915592 6.931327 13.454876 28 6 0 0.608062 8.290105 13.621891 29 6 0 0.640282 9.172666 12.531190 30 6 0 0.978895 8.688545 11.278994 31 6 0 0.258300 8.781201 14.916902 32 1 0 5.126349 8.015519 0.513486 33 1 0 4.520099 5.057321 3.395678 34 1 0 1.440417 6.331381 2.970720 35 1 0 -0.058747 10.053575 1.502301 36 1 0 2.538728 8.882098 6.607345 37 1 0 1.627391 4.622354 10.007986 38 1 0 1.499286 5.410272 12.084063 39 1 0 0.892329 6.256303 14.302488 40 1 0 0.399644 10.220912 12.667481 41 1 0 1.003701 9.359050 10.428019 42 1 0 4.693717 8.479247 5.087438 43 1 0 4.934939 6.770688 5.516019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.298145 0.000000 3 F 5.516310 5.449671 0.000000 4 O 2.811010 4.973230 4.249660 0.000000 5 H 2.811705 4.596470 4.552031 0.962560 0.000000 6 N 6.803000 4.938975 5.730130 4.120990 4.670544 7 N 6.486733 5.019844 3.842927 4.012773 4.672193 8 N 5.287559 5.161927 3.894760 2.855263 3.637383 9 N 2.611879 7.855380 4.458694 4.216625 4.268718 10 N 9.329761 14.965790 11.248154 11.720952 11.639393 11 C 7.238783 4.858458 5.024795 4.569040 5.141509 12 C 5.535657 5.103814 5.092915 2.960736 3.646516 13 C 4.221447 5.699203 3.155996 2.341937 3.200561 14 C 3.325126 4.911535 2.863110 1.410250 1.962381 15 C 4.575370 3.620903 2.367951 2.480622 2.579823 16 C 5.187636 2.351381 3.638181 2.809088 2.613112 17 C 6.475931 1.352697 4.098704 4.196482 3.932875 18 C 7.147198 2.385385 3.629279 5.081969 4.900757 19 C 6.726973 3.639086 2.370438 4.907807 4.887435 20 C 5.517887 4.080898 1.372617 3.780382 3.903957 21 C 2.813701 5.901166 2.707038 2.405484 2.702260 22 C 1.774278 6.836347 3.975146 2.877928 2.992338 23 C 1.680605 8.678662 6.375223 4.441991 4.381286 24 C 2.562108 8.807778 5.787810 4.908481 4.886380 25 C 3.988807 10.062909 6.762715 6.366764 6.321323 26 C 4.665373 11.197968 8.114256 7.303842 7.243184 27 C 6.044157 12.389249 9.117927 8.645864 8.574733 28 C 6.748451 12.553148 8.962007 9.136267 9.067032 29 C 6.314347 11.562615 7.767458 8.419054 8.362357 30 C 5.008933 10.282046 6.570663 7.036176 6.992555 31 C 8.170513 13.873842 10.202172 10.560006 10.483290 32 H 8.282125 5.077669 5.601837 5.589834 6.102475 33 H 4.969952 5.531453 5.646978 2.618256 3.287534 34 H 4.951939 2.566637 4.533109 2.460306 2.159803 35 H 8.157256 2.602353 4.542163 6.123695 5.882930 36 H 3.761294 6.174378 1.957407 3.386180 3.668530 37 H 2.411195 9.475447 7.449036 5.214476 5.109334 38 H 4.371655 11.260437 8.508857 7.141266 7.082345 39 H 6.726042 13.278497 10.142081 9.424592 9.346955 40 H 7.151994 11.885385 7.907671 9.054338 8.999808 41 H 4.973605 9.551531 5.641575 6.616356 6.587680 42 H 4.849968 6.152344 2.579803 3.299549 4.080120 43 H 3.849962 6.576352 4.047694 2.481534 3.427073 6 7 8 9 10 6 N 0.000000 7 N 2.256588 0.000000 8 N 2.186912 1.352924 0.000000 9 N 7.943817 6.873074 5.996722 0.000000 10 N 15.505051 14.280452 13.484830 7.597042 0.000000 11 C 1.360516 1.320264 2.087970 7.940315 15.442860 12 C 1.324311 2.205096 1.343084 6.750766 14.279649 13 C 3.587539 2.437796 1.441446 4.639296 12.063372 14 C 4.248016 3.368756 2.457571 3.766207 11.356051 15 C 4.259455 3.214009 2.866184 4.659909 12.082978 16 C 3.976455 3.585963 3.323767 5.709328 13.092635 17 C 4.629837 4.179965 4.313460 6.748718 13.906650 18 C 5.478231 4.501085 4.893885 6.910926 13.776457 19 C 5.661859 4.187141 4.577666 6.093945 12.849547 20 C 5.086694 3.522325 3.605908 4.946383 12.007281 21 C 5.685550 4.556771 3.741952 2.370241 9.919192 22 C 6.681140 5.799686 4.826299 1.341418 8.889615 23 C 8.430243 7.927394 6.782066 2.309020 7.753869 24 C 8.819606 7.961154 6.964448 1.338761 6.846387 25 C 10.240063 9.261161 8.324591 2.436507 5.377004 26 C 11.223649 10.398516 9.377372 3.708859 4.825429 27 C 12.544357 11.621081 10.648817 4.852525 3.502607 28 C 12.954669 11.820094 10.970146 5.052327 2.592010 29 C 12.123936 10.842943 10.095999 4.221323 3.506833 30 C 10.755471 9.527124 8.749197 2.838858 4.826084 31 C 14.357786 13.168723 12.351304 6.449422 1.163538 32 H 2.155466 2.101819 3.130293 8.875975 16.337884 33 H 2.158068 3.228640 2.125345 6.553321 13.994415 34 H 3.686377 3.896329 3.383763 5.967275 13.391201 35 H 6.263829 5.377047 5.888010 7.861072 14.498376 36 H 6.176805 4.690926 4.143415 2.540610 9.716056 37 H 9.162668 8.830514 7.630553 3.345281 7.684821 38 H 11.061534 10.438312 9.326054 4.062254 5.624401 39 H 13.335093 12.509555 11.487383 5.812580 3.486789 40 H 12.629374 11.206827 10.568743 4.864025 3.494099 41 H 10.174924 8.812741 8.143783 2.490878 5.643899 42 H 4.220562 2.519787 2.058822 4.702817 11.886303 43 H 3.997638 3.240502 2.077497 4.571200 11.822381 11 12 13 14 15 11 C 0.000000 12 C 2.097533 0.000000 13 C 3.472378 2.506976 0.000000 14 C 4.261242 3.177638 1.549943 0.000000 15 C 4.000474 3.587833 2.550308 1.569335 0.000000 16 C 3.924784 3.574650 3.495381 2.561714 1.395849 17 C 4.353993 4.569522 4.646504 3.833910 2.394547 18 C 4.879943 5.444800 5.081099 4.366261 2.797275 19 C 4.913442 5.433759 4.475497 3.870698 2.429627 20 C 4.469892 4.582629 3.225651 2.594791 1.397044 21 C 5.600838 4.580898 2.488158 1.472043 2.432336 22 C 6.778371 5.476101 3.544019 2.559598 3.636755 23 C 8.784988 7.149915 5.571182 4.713408 5.875927 24 C 8.964069 7.569206 5.628972 4.774178 5.783840 25 C 10.320363 8.994858 6.948914 6.144158 7.059061 26 C 11.412007 9.942495 8.022632 7.263930 8.276641 27 C 12.677246 11.269643 9.267049 8.527959 9.473771 28 C 12.946455 11.720854 9.560732 8.817906 9.612337 29 C 12.005670 10.940367 8.690398 7.932727 8.597022 30 C 10.666434 9.570807 7.353811 6.559832 7.263489 31 C 14.317133 13.128956 10.934031 10.212633 10.965964 32 H 1.081369 3.141995 4.461217 5.219699 4.752632 33 H 3.157196 1.078635 2.826075 3.273942 3.984699 34 H 4.006466 3.239119 3.682918 2.778362 2.174095 35 H 5.625083 6.376539 6.151395 5.452849 3.883633 36 H 5.857155 5.183205 2.900949 2.193334 2.664502 37 H 9.622832 7.876942 6.478420 5.659982 6.843331 38 H 11.374332 9.760567 8.028436 7.297902 8.419483 39 H 13.535104 12.042736 10.122714 9.407717 10.409694 40 H 12.405644 11.494068 9.174754 8.436885 8.962799 41 H 9.980490 9.049764 6.770199 5.967024 6.519576 42 H 3.771520 3.337660 1.086185 2.190163 2.863630 43 H 4.129495 2.775822 1.090305 2.152257 3.481677 16 17 18 19 20 16 C 0.000000 17 C 1.388164 0.000000 18 C 2.437559 1.401398 0.000000 19 C 2.808542 2.402536 1.385961 0.000000 20 C 2.400466 2.728697 2.372751 1.369604 0.000000 21 C 3.610048 4.733965 4.995442 4.236727 2.931463 22 C 4.612145 5.777645 6.133927 5.454534 4.220132 23 C 6.603140 7.805253 8.318069 7.769610 6.590946 24 C 6.704509 7.796962 8.074599 7.348659 6.210197 25 C 8.019617 9.028773 9.178928 8.376384 7.314539 26 C 9.167993 10.227490 10.466832 9.718019 8.634611 27 C 10.398047 11.397727 11.542841 10.742130 9.715932 28 C 10.608947 11.498712 11.474346 10.586827 9.654603 29 C 9.645089 10.457121 10.321785 9.378401 8.503500 30 C 8.310057 9.174563 9.111401 8.195390 7.252568 31 C 11.971188 12.815778 12.727820 11.815448 10.936340 32 H 4.575991 4.709356 5.082277 5.211504 5.020252 33 H 3.930239 5.074174 6.080754 6.099860 5.154106 34 H 1.082740 2.136712 3.407587 3.890469 3.399239 35 H 3.401964 2.143085 1.090148 2.178221 3.380298 36 H 3.994678 4.899244 4.850215 3.847462 2.600789 37 H 7.472219 8.685955 9.273998 8.790758 7.625411 38 H 9.225158 10.360106 10.737149 10.073085 8.938732 39 H 11.293762 12.325796 12.528959 11.761847 10.717011 40 H 10.041884 10.748886 10.474934 9.475740 8.704890 41 H 7.613950 8.396596 8.224404 7.251782 6.365033 42 H 4.015848 4.981260 5.121805 4.271392 3.046167 43 H 4.352389 5.595748 6.121393 5.528589 4.239981 21 22 23 24 25 21 C 0.000000 22 C 1.381771 0.000000 23 C 3.782615 2.416681 0.000000 24 C 3.517455 2.216641 1.405541 0.000000 25 C 4.796588 3.599297 2.552155 1.469540 0.000000 26 C 6.001938 4.713943 3.012869 2.502415 1.403057 27 C 7.204553 5.974540 4.395809 3.771408 2.420097 28 C 7.403693 6.320474 5.202987 4.254388 2.785002 29 C 6.476865 5.552403 4.965789 3.756601 2.422344 30 C 5.111631 4.169548 3.792344 2.479467 1.404167 31 C 8.783653 7.733996 6.605457 5.682852 4.213483 32 H 6.520586 7.749944 9.817173 9.945593 11.279246 33 H 4.594181 5.243155 6.608826 7.206767 8.656354 34 H 3.958353 4.759673 6.479235 6.806565 8.188959 35 H 6.041884 7.145541 9.288341 9.014599 10.063970 36 H 1.085366 2.089249 4.447701 3.853511 4.912331 37 H 4.829640 3.479835 1.081641 2.240277 2.938905 38 H 6.173873 4.821286 2.711009 2.741093 2.169669 39 H 8.133218 6.858909 5.049378 4.646755 3.403686 40 H 6.967410 6.200160 5.910904 4.625865 3.406878 41 H 4.500335 3.795493 4.071568 2.676357 2.154509 42 H 2.675083 3.837187 5.995688 5.810912 7.002888 43 H 2.804196 3.492281 5.161951 5.369065 6.690982 26 27 28 29 30 26 C 0.000000 27 C 1.385983 0.000000 28 C 2.408382 1.403120 0.000000 29 C 2.801743 2.439793 1.403417 0.000000 30 C 2.426040 2.797549 2.405293 1.384568 0.000000 31 C 3.712522 2.447772 1.428482 2.447605 3.709746 32 H 12.405942 13.652308 13.867971 12.879791 11.556406 33 H 9.491406 10.848586 11.416232 10.744609 9.374038 34 H 9.228342 10.514413 10.861715 10.005784 8.648505 35 H 11.357863 12.392006 12.265355 11.086075 9.925913 36 H 6.225511 7.302654 7.299438 6.227397 4.928981 37 H 2.881552 4.209402 5.248975 5.295875 4.309283 38 H 1.083405 2.129186 3.384174 3.885025 3.415555 39 H 2.146597 1.083810 2.163416 3.421432 3.881340 40 H 3.885837 3.421632 2.163874 1.084113 2.147458 41 H 3.405407 3.881168 3.391164 2.142462 1.083676 42 H 8.151671 9.310440 9.463891 8.504153 7.223509 43 H 7.633820 8.899798 9.313198 8.568910 7.248472 31 32 33 34 35 31 C 0.000000 32 H 15.223093 0.000000 33 H 12.836230 4.174387 0.000000 34 H 12.251950 4.739243 3.359800 0.000000 35 H 13.478538 5.658326 7.036566 4.272994 0.000000 36 H 8.617382 6.676965 5.373039 4.575749 5.846427 37 H 6.577832 10.672480 7.230462 7.244228 10.231711 38 H 4.574733 12.402467 9.205321 9.159963 11.660250 39 H 2.674810 14.531289 11.556676 11.345263 13.385388 40 H 2.674442 13.225925 11.384513 10.499468 11.175838 41 H 4.586895 10.821242 8.962351 8.060323 9.015520 42 H 10.788070 4.617711 3.821227 4.435965 6.157729 43 H 10.690637 5.158641 2.757455 4.345483 7.198902 36 37 38 39 40 36 H 0.000000 37 H 5.526329 0.000000 38 H 6.567226 2.224258 0.000000 39 H 8.295821 4.653262 2.450627 0.000000 40 H 6.564553 6.318554 4.969089 4.316724 0.000000 41 H 4.145038 4.796010 4.310561 4.964973 2.474445 42 H 2.667655 6.963460 8.281049 10.213186 8.884228 43 H 3.375037 5.977708 7.536157 9.685521 9.144198 41 42 43 41 H 0.000000 42 H 6.550731 0.000000 43 H 6.803088 1.777933 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3416353 0.0582654 0.0549709 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.3063986475 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.2618134590 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.06D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.021307 0.003773 -0.001095 Rot= 0.999999 -0.000387 0.000068 -0.001189 Ang= -0.14 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2320 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3257 335. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58434149 A.U. after 15 cycles NFock= 15 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 0.000683490 -0.000377085 -0.002603828 2 9 -0.000176528 0.001829723 0.002409097 3 9 0.004436247 0.004458886 -0.002794637 4 8 0.004285719 0.000489226 -0.000004757 5 1 -0.004928338 0.001121985 -0.001070037 6 7 -0.000302892 -0.002166749 0.001304701 7 7 -0.000701838 0.003780631 0.002693324 8 7 0.000582932 0.003592401 -0.000719549 9 7 -0.000618100 -0.002218965 0.001521112 10 7 0.000373949 -0.000298153 -0.001474270 11 6 -0.000948200 -0.004326992 0.005682366 12 6 0.001729223 0.000297513 -0.006526686 13 6 -0.001551308 -0.000540094 -0.004041661 14 6 -0.002019055 0.004146069 -0.000727640 15 6 0.001119033 0.000685750 0.001399152 16 6 -0.000283871 -0.000365174 0.000565305 17 6 0.000491298 0.001222515 -0.002461488 18 6 0.001197904 -0.001651690 -0.000695254 19 6 -0.001719713 -0.002944405 -0.001394681 20 6 -0.000889973 -0.002217991 -0.000395480 21 6 -0.000268198 -0.003383142 0.005959259 22 6 0.001870834 0.001871045 -0.003256192 23 6 -0.001131954 0.000403726 0.003185891 24 6 -0.000005625 -0.000204912 0.000813374 25 6 0.000134817 -0.000661413 -0.000456381 26 6 -0.000537281 0.002448456 -0.000432352 27 6 -0.000139428 0.001839475 -0.001359094 28 6 -0.000233763 0.000421286 0.000812136 29 6 0.000421146 -0.002818261 0.000441411 30 6 0.000382490 -0.001428955 -0.000485405 31 6 -0.000657532 0.000365830 0.002894683 32 1 -0.000208052 -0.000077838 0.000151323 33 1 -0.000296963 -0.000914682 -0.000587988 34 1 0.000726037 -0.000748176 0.000102468 35 1 -0.000178650 0.000068184 -0.000035785 36 1 -0.000965586 -0.002595900 0.000099398 37 1 -0.000419197 0.000113434 0.000836449 38 1 0.000465481 -0.000890404 -0.000546899 39 1 -0.000225849 0.000258295 0.001055296 40 1 -0.000197205 0.000377769 0.000751614 41 1 0.000389716 -0.000226811 -0.001085387 42 1 -0.000627464 0.002097544 -0.000614115 43 1 0.000942249 -0.000831950 0.001091210 ------------------------------------------------------------------- Cartesian Forces: Max 0.006526686 RMS 0.001907993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011425816 RMS 0.002212478 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 1 3 2 DE= 2.09D-03 DEPred=-1.04D-03 R=-2.02D+00 Trust test=-2.02D+00 RLast= 4.43D-01 DXMaxT set to 2.34D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00859 0.01142 0.01166 0.01212 Eigenvalues --- 0.01427 0.01498 0.01542 0.01588 0.01690 Eigenvalues --- 0.01697 0.01719 0.01792 0.01829 0.01931 Eigenvalues --- 0.02026 0.02062 0.02065 0.02099 0.02124 Eigenvalues --- 0.02132 0.02163 0.02166 0.02166 0.02185 Eigenvalues --- 0.02196 0.02200 0.02204 0.02242 0.02254 Eigenvalues --- 0.02265 0.02316 0.02441 0.02457 0.02518 Eigenvalues --- 0.02553 0.03060 0.04578 0.05523 0.06564 Eigenvalues --- 0.06762 0.07335 0.09171 0.12626 0.12806 Eigenvalues --- 0.15991 0.15994 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16147 Eigenvalues --- 0.16375 0.17209 0.19573 0.22001 0.22023 Eigenvalues --- 0.22088 0.22977 0.23458 0.23540 0.23655 Eigenvalues --- 0.23776 0.24068 0.24567 0.24852 0.24960 Eigenvalues --- 0.24981 0.24989 0.24998 0.24998 0.25000 Eigenvalues --- 0.26079 0.27103 0.27584 0.27922 0.32957 Eigenvalues --- 0.34298 0.34402 0.34892 0.34997 0.35255 Eigenvalues --- 0.35299 0.35315 0.35381 0.35461 0.35528 Eigenvalues --- 0.35733 0.35770 0.35823 0.35946 0.37053 Eigenvalues --- 0.40101 0.41002 0.41520 0.42335 0.42403 Eigenvalues --- 0.42870 0.43675 0.44351 0.45318 0.45445 Eigenvalues --- 0.46254 0.46512 0.46630 0.46946 0.47533 Eigenvalues --- 0.48132 0.48442 0.51511 0.51800 0.52222 Eigenvalues --- 0.53772 0.53870 0.54090 0.55575 0.56745 Eigenvalues --- 0.59636 0.63096 1.26209 RFO step: Lambda=-4.01441321D-04 EMin= 2.30219505D-03 Quartic linear search produced a step of -0.75834. Iteration 1 RMS(Cart)= 0.09026411 RMS(Int)= 0.00386571 Iteration 2 RMS(Cart)= 0.00619172 RMS(Int)= 0.00003885 Iteration 3 RMS(Cart)= 0.00002796 RMS(Int)= 0.00003587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35290 0.00112 0.00951 -0.00485 0.00468 3.35757 R2 3.17588 0.00392 0.01917 -0.00676 0.01240 3.18828 R3 2.55623 -0.00264 -0.01086 0.00463 -0.00623 2.54999 R4 2.59387 0.00250 -0.01351 0.00931 -0.00420 2.58967 R5 1.81897 0.00464 0.00692 -0.00085 0.00607 1.82504 R6 2.66499 -0.00142 0.00576 -0.00541 0.00035 2.66533 R7 2.57100 -0.00081 -0.00083 -0.00037 -0.00118 2.56982 R8 2.50259 -0.00546 -0.00679 -0.00086 -0.00766 2.49493 R9 2.55666 -0.00346 0.00007 -0.00367 -0.00361 2.55304 R10 2.49494 0.00017 -0.00091 0.00056 -0.00033 2.49460 R11 2.53806 0.00380 0.00589 0.00015 0.00603 2.54409 R12 2.72394 -0.00198 -0.00490 0.00068 -0.00422 2.71972 R13 2.53491 0.00156 -0.00479 0.00436 -0.00042 2.53449 R14 2.52989 0.00063 0.00639 -0.00327 0.00312 2.53301 R15 2.19877 -0.00153 -0.00093 0.00000 -0.00092 2.19784 R16 2.04349 -0.00020 0.00029 -0.00069 -0.00040 2.04309 R17 2.03832 0.00054 0.00165 -0.00046 0.00120 2.03952 R18 2.92897 -0.00094 -0.00322 0.00126 -0.00196 2.92701 R19 2.05259 0.00167 0.00264 -0.00063 0.00201 2.05460 R20 2.06038 0.00164 0.00331 0.00035 0.00366 2.06403 R21 2.96561 -0.00017 -0.00029 -0.00257 -0.00286 2.96275 R22 2.78176 0.00361 0.00054 0.00161 0.00215 2.78390 R23 2.63777 0.00096 0.00095 0.00139 0.00237 2.64014 R24 2.64003 0.00165 -0.00029 -0.00105 -0.00137 2.63866 R25 2.62325 -0.00001 0.00130 -0.00082 0.00055 2.62380 R26 2.04608 0.00077 0.00121 -0.00039 0.00082 2.04690 R27 2.64826 -0.00411 0.00140 -0.00536 -0.00393 2.64433 R28 2.61909 -0.00190 -0.01550 0.00797 -0.00757 2.61152 R29 2.06008 0.00016 -0.00082 0.00064 -0.00018 2.05990 R30 2.58818 0.00087 -0.00710 0.00507 -0.00210 2.58608 R31 2.61117 0.00089 0.00546 -0.00236 0.00310 2.61427 R32 2.05105 -0.00259 -0.00115 -0.00031 -0.00146 2.04959 R33 2.65609 -0.00119 -0.01146 0.00579 -0.00568 2.65041 R34 2.04401 0.00044 0.00042 0.00042 0.00085 2.04485 R35 2.77703 -0.00014 0.00025 -0.00032 -0.00007 2.77695 R36 2.65139 -0.00097 -0.00121 -0.00028 -0.00149 2.64990 R37 2.65349 -0.00183 -0.00144 -0.00124 -0.00268 2.65082 R38 2.61913 0.00131 0.00020 0.00137 0.00158 2.62070 R39 2.04734 0.00102 0.00259 -0.00025 0.00234 2.04968 R40 2.65151 -0.00154 -0.00099 -0.00116 -0.00216 2.64936 R41 2.04810 0.00067 0.00173 -0.00019 0.00155 2.04965 R42 2.65207 -0.00087 -0.00125 -0.00022 -0.00147 2.65060 R43 2.69944 0.00138 0.00130 0.00089 0.00219 2.70163 R44 2.61645 0.00173 0.00129 0.00111 0.00240 2.61886 R45 2.04868 0.00050 0.00159 -0.00034 0.00125 2.04993 R46 2.04785 0.00072 0.00133 0.00018 0.00151 2.04936 A1 1.54864 0.00118 -0.00026 0.00264 0.00233 1.55097 A2 1.92263 -0.00371 -0.01860 0.00191 -0.01669 1.90594 A3 1.79320 -0.00267 -0.00199 -0.00737 -0.00936 1.78384 A4 1.79266 -0.00415 -0.00301 -0.00870 -0.01173 1.78093 A5 1.91553 0.00132 -0.00148 0.00501 0.00356 1.91909 A6 2.11960 -0.00340 -0.00858 -0.00160 -0.01011 2.10950 A7 2.24042 0.00207 0.00751 -0.00171 0.00590 2.24632 A8 1.94768 0.00255 0.00525 0.00154 0.00676 1.95444 A9 2.00095 0.00469 0.00452 0.00981 0.01434 2.01529 A10 2.15615 -0.00234 -0.00275 -0.00450 -0.00726 2.14888 A11 2.12603 -0.00235 -0.00175 -0.00531 -0.00706 2.11896 A12 1.92233 0.00082 0.00193 0.00127 0.00317 1.92550 A13 2.22567 -0.00137 -0.00419 -0.00186 -0.00603 2.21963 A14 2.13516 0.00055 0.00228 0.00058 0.00288 2.13805 A15 1.92733 0.00148 0.00443 -0.00039 0.00402 1.93135 A16 1.88951 -0.00090 -0.00481 -0.00397 -0.00880 1.88071 A17 1.91121 0.00002 0.00403 0.00128 0.00529 1.91650 A18 1.93988 -0.00153 -0.00728 -0.00139 -0.00867 1.93120 A19 1.88393 0.00037 0.00123 0.00367 0.00490 1.88883 A20 1.91196 0.00058 0.00255 0.00088 0.00346 1.91542 A21 1.82363 0.00494 0.00196 0.00115 0.00316 1.82679 A22 1.96545 -0.00366 -0.01348 0.00325 -0.01019 1.95526 A23 1.97441 -0.00524 -0.00949 -0.00461 -0.01406 1.96035 A24 1.91442 -0.00568 -0.00857 0.00169 -0.00682 1.90760 A25 1.93413 -0.00011 0.01819 -0.00614 0.01203 1.94616 A26 1.85298 0.00921 0.01107 0.00444 0.01552 1.86850 A27 2.08405 -0.00975 -0.00288 -0.00128 -0.00409 2.07995 A28 2.12790 0.01143 -0.00605 0.00759 0.00161 2.12951 A29 2.06855 -0.00177 0.00672 -0.00590 0.00091 2.06946 A30 2.07095 0.00194 0.00710 -0.00166 0.00560 2.07655 A31 2.13094 -0.00150 -0.00249 0.00248 0.00000 2.13094 A32 2.08031 -0.00043 -0.00566 -0.00036 -0.00602 2.07430 A33 2.06223 0.00100 0.00562 -0.00114 0.00440 2.06663 A34 2.09460 -0.00092 -0.00093 -0.00117 -0.00218 2.09243 A35 2.12597 -0.00010 -0.00518 0.00211 -0.00301 2.12297 A36 2.07815 -0.00084 -0.01956 0.01020 -0.00935 2.06880 A37 2.06172 0.00044 0.01075 -0.00596 0.00481 2.06653 A38 2.14263 0.00041 0.00822 -0.00417 0.00407 2.14670 A39 2.07474 0.00333 0.04294 -0.02116 0.02163 2.09637 A40 2.05090 0.00584 0.01434 -0.00585 0.00853 2.05943 A41 2.08800 -0.00332 0.01769 -0.01109 0.00664 2.09464 A42 2.14405 -0.00260 -0.03310 0.01681 -0.01640 2.12765 A43 2.22494 -0.00282 0.00077 -0.00471 -0.00394 2.22101 A44 2.04735 0.00206 0.00180 -0.00018 0.00162 2.04896 A45 2.01082 0.00077 -0.00252 0.00492 0.00239 2.01321 A46 1.97554 -0.00265 -0.00453 -0.00181 -0.00636 1.96918 A47 2.19345 0.00041 0.00016 -0.00060 -0.00043 2.19302 A48 2.11187 0.00227 0.00494 0.00251 0.00746 2.11933 A49 1.95355 -0.00088 -0.00347 0.00045 -0.00307 1.95048 A50 2.09493 0.00126 0.00442 0.00065 0.00509 2.10001 A51 2.23460 -0.00039 -0.00109 -0.00086 -0.00193 2.23267 A52 1.99931 -0.00021 0.00295 -0.00266 0.00024 1.99955 A53 2.09950 -0.00025 -0.00554 0.00315 -0.00238 2.09712 A54 2.18431 0.00046 0.00258 -0.00059 0.00200 2.18631 A55 2.11471 0.00176 0.00468 0.00078 0.00546 2.12017 A56 2.08131 -0.00066 -0.00029 -0.00123 -0.00151 2.07979 A57 2.08717 -0.00110 -0.00439 0.00044 -0.00395 2.08322 A58 2.10116 0.00076 0.00288 -0.00029 0.00259 2.10375 A59 2.11159 -0.00087 -0.00458 0.00060 -0.00399 2.10761 A60 2.07039 0.00011 0.00167 -0.00031 0.00137 2.07176 A61 2.08430 0.00082 0.00298 -0.00021 0.00277 2.08708 A62 2.09830 0.00050 0.00281 0.00021 0.00302 2.10132 A63 2.10058 -0.00132 -0.00579 -0.00001 -0.00580 2.09478 A64 2.10767 -0.00192 -0.00696 0.00043 -0.00653 2.10114 A65 2.08805 0.00062 0.00233 0.00010 0.00243 2.09049 A66 2.08746 0.00130 0.00462 -0.00053 0.00410 2.09156 A67 2.08128 0.00139 0.00511 -0.00025 0.00486 2.08614 A68 2.10048 -0.00141 -0.00604 0.00008 -0.00596 2.09452 A69 2.10142 0.00002 0.00094 0.00017 0.00111 2.10253 A70 2.10478 0.00005 0.00037 -0.00012 0.00025 2.10503 A71 2.08464 -0.00097 -0.00541 0.00050 -0.00491 2.07973 A72 2.09376 0.00092 0.00505 -0.00038 0.00466 2.09842 A73 3.13600 0.00052 0.00590 -0.00595 -0.00005 3.13594 A74 3.14058 0.00004 0.00089 -0.00166 -0.00077 3.13982 D1 -0.00967 0.00011 -0.00275 0.01694 0.01417 0.00450 D2 3.05886 0.00060 0.00741 0.01846 0.02585 3.08470 D3 0.00511 -0.00017 0.00149 -0.01889 -0.01744 -0.01233 D4 3.13187 -0.00014 -0.00575 -0.00319 -0.00892 3.12295 D5 -2.90996 0.00252 0.01078 -0.00256 0.00823 -2.90173 D6 -0.83332 -0.00318 -0.00523 0.00189 -0.00333 -0.83665 D7 1.26786 0.00235 -0.00738 0.00674 -0.00067 1.26719 D8 0.00338 0.00004 -0.00071 0.00389 0.00317 0.00655 D9 3.13262 0.00018 0.00159 0.00287 0.00446 3.13708 D10 -0.01079 -0.00002 -0.00077 -0.00190 -0.00264 -0.01343 D11 3.13883 -0.00028 -0.00500 -0.00092 -0.00587 3.13296 D12 -0.01175 0.00002 -0.00218 0.00269 0.00048 -0.01126 D13 -3.03136 -0.00012 0.01553 -0.01074 0.00492 -3.02644 D14 0.00514 -0.00002 0.00184 -0.00414 -0.00228 0.00285 D15 -3.12434 -0.00015 -0.00042 -0.00314 -0.00355 -3.12789 D16 0.01486 0.00005 0.00197 -0.00039 0.00159 0.01645 D17 -3.13427 0.00028 0.00594 -0.00133 0.00460 -3.12968 D18 3.02366 -0.00030 -0.01912 0.01430 -0.00475 3.01892 D19 -0.12547 -0.00006 -0.01516 0.01336 -0.00174 -0.12721 D20 1.77507 -0.00127 -0.03242 0.00898 -0.02344 1.75162 D21 -0.35230 0.00028 -0.02310 0.01350 -0.00961 -0.36191 D22 -2.43593 0.00010 -0.02565 0.01405 -0.01160 -2.44753 D23 -1.21995 -0.00127 -0.00993 -0.00766 -0.01757 -1.23752 D24 2.93587 0.00028 -0.00060 -0.00314 -0.00374 2.93213 D25 0.85224 0.00010 -0.00315 -0.00259 -0.00573 0.84651 D26 0.01155 0.00001 0.00330 -0.00980 -0.00653 0.00503 D27 -3.06080 -0.00038 -0.00617 -0.01111 -0.01730 -3.07811 D28 -0.00770 -0.00016 -0.00222 -0.00494 -0.00717 -0.01486 D29 -3.13781 -0.00003 -0.00212 0.00406 0.00192 -3.13589 D30 1.20356 0.00048 -0.00297 0.02728 0.02433 1.22789 D31 -0.90733 0.00490 0.01610 0.02191 0.03802 -0.86931 D32 -2.94763 -0.00286 -0.00313 0.01910 0.01595 -2.93169 D33 -2.98226 -0.00067 -0.01084 0.02112 0.01030 -2.97195 D34 1.19004 0.00375 0.00823 0.01575 0.02399 1.21403 D35 -0.85026 -0.00400 -0.01100 0.01294 0.00192 -0.84834 D36 -0.88518 -0.00064 -0.01128 0.02370 0.01243 -0.87275 D37 -2.99607 0.00378 0.00779 0.01833 0.02612 -2.96994 D38 1.24682 -0.00397 -0.01144 0.01552 0.00405 1.25087 D39 -0.19619 0.00201 0.10951 0.00419 0.11368 -0.08251 D40 3.02542 0.00356 0.13580 -0.00162 0.13428 -3.12349 D41 1.82668 0.00231 0.09875 0.00863 0.10729 1.93397 D42 -1.23490 0.00386 0.12505 0.00283 0.12789 -1.10701 D43 -2.36588 0.00445 0.12225 0.00479 0.12699 -2.23888 D44 0.85573 0.00600 0.14855 -0.00101 0.14759 1.00332 D45 0.13098 0.00150 0.00686 -0.00961 -0.00273 0.12825 D46 -3.02467 0.00170 0.01694 -0.00702 0.00993 -3.01474 D47 -1.91036 -0.00129 -0.00165 -0.00396 -0.00564 -1.91600 D48 1.21718 -0.00109 0.00843 -0.00137 0.00702 1.22419 D49 2.29509 0.00009 -0.00834 -0.00529 -0.01361 2.28148 D50 -0.86056 0.00029 0.00174 -0.00270 -0.00095 -0.86151 D51 -3.08364 -0.00009 0.01804 -0.00567 0.01233 -3.07130 D52 0.00999 0.00036 -0.00232 0.00528 0.00292 0.01291 D53 -0.01933 -0.00096 -0.00819 0.00055 -0.00751 -0.02685 D54 3.07429 -0.00051 -0.02855 0.01150 -0.01692 3.05737 D55 0.01283 0.00304 0.01269 0.00908 0.02183 0.03466 D56 3.13122 -0.00123 -0.01591 0.00284 -0.01304 3.11817 D57 -3.04943 0.00494 0.03937 0.00313 0.04253 -3.00690 D58 0.06895 0.00066 0.01076 -0.00312 0.00766 0.07661 D59 3.11435 0.00116 0.01191 0.01126 0.02319 3.13754 D60 -0.05685 0.00031 -0.00270 0.00353 0.00087 -0.05598 D61 0.01930 0.00075 0.03155 0.00055 0.03214 0.05144 D62 3.13129 -0.00009 0.01694 -0.00718 0.00981 3.14110 D63 -3.08563 -0.00042 -0.00657 -0.01162 -0.01815 -3.10378 D64 0.09449 -0.00055 0.00677 -0.01353 -0.00674 0.08776 D65 0.08610 0.00040 0.00813 -0.00376 0.00439 0.09049 D66 -3.01696 0.00027 0.02146 -0.00566 0.01580 -3.00115 D67 -0.03681 -0.00060 -0.00483 0.00080 -0.00402 -0.04083 D68 3.06437 -0.00047 -0.01879 0.00278 -0.01599 3.04838 D69 3.07778 -0.00425 -0.03389 -0.00385 -0.03765 3.04013 D70 -0.04013 0.00000 -0.00453 0.00245 -0.00211 -0.04224 D71 0.08089 -0.00022 -0.00360 0.00067 -0.00293 0.07796 D72 -3.13906 0.00012 0.00698 0.00212 0.00912 -3.12995 D73 -3.04690 -0.00042 -0.01351 -0.00184 -0.01536 -3.06226 D74 0.01634 -0.00008 -0.00292 -0.00039 -0.00332 0.01302 D75 0.00024 0.00022 0.00002 0.01817 0.01818 0.01842 D76 3.12971 0.00008 -0.00014 0.00869 0.00852 3.13823 D77 -3.12504 0.00017 0.00788 0.00089 0.00878 -3.11627 D78 0.00443 0.00003 0.00772 -0.00859 -0.00088 0.00355 D79 -2.97216 -0.00006 -0.00008 -0.00480 -0.00489 -2.97704 D80 0.16851 -0.00010 -0.00049 -0.00521 -0.00570 0.16281 D81 0.18221 0.00009 0.00003 0.00522 0.00525 0.18745 D82 -2.96032 0.00005 -0.00038 0.00482 0.00444 -2.95588 D83 -3.13941 -0.00001 0.00202 -0.00126 0.00075 -3.13866 D84 0.01265 0.00006 0.00461 -0.00163 0.00299 0.01563 D85 0.00311 0.00004 0.00242 -0.00085 0.00156 0.00467 D86 -3.12801 0.00011 0.00501 -0.00122 0.00380 -3.12422 D87 3.13989 -0.00001 -0.00198 0.00082 -0.00116 3.13873 D88 0.00277 -0.00005 -0.00386 0.00135 -0.00251 0.00026 D89 -0.00262 -0.00005 -0.00237 0.00042 -0.00195 -0.00457 D90 -3.13974 -0.00009 -0.00425 0.00095 -0.00329 3.14015 D91 -0.00139 -0.00000 -0.00068 0.00053 -0.00015 -0.00155 D92 -3.13974 0.00003 0.00036 0.00043 0.00080 -3.13895 D93 3.12997 -0.00008 -0.00327 0.00089 -0.00238 3.12760 D94 -0.00838 -0.00004 -0.00222 0.00079 -0.00142 -0.00980 D95 -0.00084 -0.00002 -0.00113 0.00023 -0.00090 -0.00174 D96 3.14092 0.00003 0.00007 0.00050 0.00057 3.14149 D97 3.13750 -0.00005 -0.00215 0.00033 -0.00183 3.13568 D98 -0.00392 -0.00000 -0.00095 0.00060 -0.00036 -0.00428 D99 0.00133 0.00001 0.00117 -0.00066 0.00051 0.00184 D100 3.13959 0.00005 0.00208 -0.00028 0.00180 3.14139 D101 -3.14043 -0.00004 -0.00003 -0.00093 -0.00096 -3.14139 D102 -0.00218 0.00001 0.00088 -0.00055 0.00033 -0.00184 D103 0.00041 0.00003 0.00060 0.00033 0.00092 0.00134 D104 3.13751 0.00007 0.00247 -0.00021 0.00226 3.13977 D105 -3.13784 -0.00001 -0.00031 -0.00006 -0.00036 -3.13820 D106 -0.00074 0.00003 0.00156 -0.00059 0.00097 0.00023 Item Value Threshold Converged? Maximum Force 0.011426 0.000002 NO RMS Force 0.002212 0.000001 NO Maximum Displacement 0.549379 0.000006 NO RMS Displacement 0.091743 0.000004 NO Predicted change in Energy=-5.777844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187686 5.332606 7.764361 2 9 0 -0.099256 7.393837 1.291783 3 9 0 2.997811 10.141848 4.837080 4 8 0 2.686358 5.898986 5.084097 5 1 0 1.736830 5.726228 5.048517 6 7 0 4.825131 6.220354 1.533959 7 7 0 4.830474 8.220945 2.598562 8 7 0 4.681500 7.209072 3.481259 9 7 0 1.883693 7.715798 8.780480 10 7 0 -0.081471 9.156910 15.979560 11 6 0 4.913676 7.574786 1.450438 12 6 0 4.668466 6.030302 2.831041 13 6 0 4.408902 7.474255 4.869317 14 6 0 2.901716 7.289906 5.175123 15 6 0 2.057891 8.085868 4.120387 16 6 0 1.301881 7.380623 3.180717 17 6 0 0.623584 8.086795 2.196321 18 6 0 0.625641 9.485720 2.163177 19 6 0 1.411294 10.166447 3.073757 20 6 0 2.128388 9.476264 4.013014 21 6 0 2.550500 7.824776 6.502080 22 6 0 2.195369 7.104124 7.628299 23 6 0 1.752122 5.492635 9.386461 24 6 0 1.645740 6.838710 9.765772 25 6 0 1.280312 7.316022 11.106692 26 6 0 1.215837 6.443121 12.202244 27 6 0 0.865407 6.914028 13.458710 28 6 0 0.575691 8.274782 13.631801 29 6 0 0.640735 9.157978 12.544083 30 6 0 0.991923 8.676096 11.293081 31 6 0 0.213863 8.764709 14.925217 32 1 0 5.053367 8.101211 0.516490 33 1 0 4.548502 5.087358 3.342200 34 1 0 1.269629 6.298068 3.163498 35 1 0 -0.029051 9.988476 1.451261 36 1 0 2.568775 8.902023 6.626774 37 1 0 1.585447 4.614604 9.996543 38 1 0 1.449883 5.390303 12.087140 39 1 0 0.818624 6.237299 14.305035 40 1 0 0.415134 10.209642 12.684944 41 1 0 1.044095 9.348525 10.443846 42 1 0 4.720805 8.494378 5.079484 43 1 0 4.972097 6.779583 5.496397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167499 0.000000 3 F 5.688065 5.450919 0.000000 4 O 2.784470 4.937192 4.261443 0.000000 5 H 2.781011 4.501686 4.597007 0.965771 0.000000 6 N 6.823644 5.068067 5.443145 4.157055 4.704666 7 N 6.481690 5.166625 3.472677 4.020773 4.668675 8 N 5.299546 5.261518 3.643382 2.875066 3.650507 9 N 2.608547 7.753472 4.762077 4.196228 4.231726 10 N 9.341513 14.793226 11.602023 11.704105 11.600151 11 C 7.233534 5.018705 4.661512 4.579599 5.143509 12 C 5.565850 5.192275 4.870328 3.003707 3.688380 13 C 4.231045 5.755754 3.017991 2.344091 3.198074 14 C 3.323404 4.908866 2.873514 1.410434 1.953990 15 C 4.569009 3.623974 2.371530 2.471064 2.555857 16 C 5.097922 2.351900 3.639241 2.781165 2.532761 17 C 6.405860 1.349399 4.102902 4.169027 3.866084 18 C 7.145740 2.379238 3.634206 5.063891 4.867618 19 C 6.780159 3.625542 2.372119 4.886561 4.870440 20 C 5.589814 4.087053 1.370395 3.775641 3.910032 21 C 2.817073 5.861238 2.888102 2.395371 2.679330 22 C 1.776752 6.745419 4.202688 2.857690 2.960428 23 C 1.687167 8.518567 6.622974 4.421341 4.344256 24 C 2.562752 8.669583 6.085296 4.887131 4.847516 25 C 3.991045 9.911695 7.088239 6.344809 6.279915 26 C 4.676809 11.030480 8.432180 7.288796 7.208411 27 C 6.055983 12.214537 9.449787 8.630198 8.538244 28 C 6.758830 12.389821 9.311268 9.119351 9.028629 29 C 6.314449 11.413765 8.119218 8.393866 8.316360 30 C 5.006060 10.142032 6.917511 7.009632 6.946308 31 C 8.182492 13.705760 10.555443 10.543872 10.445143 32 H 8.270969 5.258420 5.201635 5.596030 6.097477 33 H 5.018875 5.579042 5.494287 2.675916 3.350399 34 H 4.789873 2.564737 4.534549 2.419728 2.024493 35 H 8.151458 2.600483 4.544138 6.106952 5.850242 36 H 3.765644 6.152653 2.219064 3.378152 3.642623 37 H 2.420920 9.291674 7.691895 5.195553 5.073617 38 H 4.385670 11.088450 8.805489 7.129533 7.052475 39 H 6.743384 13.096748 10.470747 9.414276 9.315977 40 H 7.151193 11.747232 8.262190 9.028460 8.953374 41 H 4.961355 9.428059 5.990175 6.582041 6.535327 42 H 4.860253 6.228231 2.396169 3.297736 4.070347 43 H 3.871737 6.616246 3.954407 2.483958 3.431779 6 7 8 9 10 6 N 0.000000 7 N 2.266224 0.000000 8 N 2.188646 1.351013 0.000000 9 N 7.962442 6.866936 6.013837 0.000000 10 N 15.536200 14.284759 13.516193 7.600357 0.000000 11 C 1.359891 1.320088 2.076509 7.932855 15.445064 12 C 1.320260 2.208894 1.346274 6.781717 14.325541 13 C 3.587496 2.427261 1.439213 4.661783 12.100921 14 C 4.254591 3.350464 2.458320 3.770458 11.363141 15 C 4.222247 3.165662 2.839116 4.678009 12.098099 16 C 4.058488 3.673692 3.397289 5.639875 12.995354 17 C 4.644924 4.228204 4.346049 6.713915 13.842685 18 C 5.356702 4.412464 4.834300 6.964483 13.838373 19 C 5.440304 3.962522 4.427908 6.228605 13.031011 20 C 4.900928 3.298147 3.455619 5.088010 12.173072 21 C 5.694764 4.537916 3.747747 2.376471 9.925950 22 C 6.696095 5.786996 4.836300 1.341196 8.896150 23 C 8.463731 7.936971 6.811667 2.308025 7.762598 24 C 8.846109 7.963793 6.989142 1.340413 6.853355 25 C 10.266618 9.263413 8.350254 2.436217 5.384066 26 C 11.264499 10.414268 9.415576 3.711362 4.828641 27 C 12.584129 11.634974 10.686400 4.854439 3.504537 28 C 12.986000 11.825331 11.001223 5.055556 2.592679 29 C 12.139260 10.832605 10.112407 4.217764 3.510568 30 C 10.768687 9.515056 8.762973 2.833830 4.831816 31 C 14.389695 13.174035 12.383212 6.453398 1.163049 32 H 2.150571 2.097389 3.118342 8.859396 16.327510 33 H 2.151730 3.232936 2.130422 6.601878 14.060611 34 H 3.911909 4.086102 3.545668 5.825592 13.200374 35 H 6.145622 5.296739 5.833975 7.908293 14.552172 36 H 6.182173 4.669652 4.150175 2.552433 9.724370 37 H 9.202679 8.846808 7.665880 3.344423 7.694651 38 H 11.110847 10.462985 9.370830 4.065726 5.628793 39 H 13.384797 12.532810 11.533442 5.817306 3.484011 40 H 12.637522 11.188622 10.578899 4.860120 3.494189 41 H 10.171911 8.783882 8.141596 2.477399 5.652234 42 H 4.213410 2.498353 2.051312 4.727871 11.929479 43 H 4.004404 3.239604 2.080790 4.604340 11.878003 11 12 13 14 15 11 C 0.000000 12 C 2.086055 0.000000 13 C 3.457403 2.511363 0.000000 14 C 4.242925 3.194171 1.548906 0.000000 15 C 3.942757 3.564108 2.542089 1.567821 0.000000 16 C 4.009566 3.644110 3.537472 2.558389 1.397104 17 C 4.384447 4.581823 4.674263 3.833820 2.399847 18 C 4.748358 5.360074 5.067766 4.367372 2.800285 19 C 4.649575 5.270273 4.411075 3.861551 2.417091 20 C 4.235593 4.441139 3.153100 2.593973 1.396317 21 C 5.582668 4.602439 2.498487 1.473178 2.446078 22 C 6.765847 5.502998 3.556502 2.559593 3.645295 23 C 8.792681 7.194976 5.602668 4.720924 5.877915 24 C 8.964708 7.607949 5.658114 4.780702 5.796175 25 C 10.320442 9.034327 6.979825 6.149239 7.071474 26 C 11.426111 9.995525 8.064163 7.275965 8.290000 27 C 12.689511 11.322172 9.308485 8.538481 9.486807 28 C 12.949661 11.766262 9.597681 8.825859 9.628064 29 C 11.993059 10.970331 8.714129 7.931160 8.609089 30 C 10.652260 9.598089 7.374613 6.557305 7.275452 31 C 14.320399 13.175339 10.971998 10.220760 10.982059 32 H 1.081155 3.129530 4.444717 5.195255 4.686276 33 H 3.146334 1.079268 2.837050 3.304955 3.974894 34 H 4.224176 3.425540 3.761418 2.773821 2.175597 35 H 5.500586 6.295840 6.140019 5.453331 3.885804 36 H 5.835630 5.202219 2.917747 2.194781 2.684975 37 H 9.637203 7.928027 6.514441 5.668853 6.841205 38 H 11.397774 9.820603 8.074381 7.313843 8.432373 39 H 13.557249 12.104407 10.171182 9.423511 10.424973 40 H 12.385212 11.517687 9.193289 8.432400 8.975562 41 H 9.949934 9.060986 6.775706 5.953832 6.527497 42 H 3.748710 3.336152 1.087247 2.183801 2.859696 43 H 4.123778 2.785271 1.092240 2.156415 3.477411 16 17 18 19 20 16 C 0.000000 17 C 1.388453 0.000000 18 C 2.433952 1.399319 0.000000 19 C 2.790022 2.390677 1.381954 0.000000 20 C 2.401571 2.737779 2.383325 1.368495 0.000000 21 C 3.575999 4.724534 5.028906 4.305184 3.016793 22 C 4.544861 5.739559 6.164707 5.544046 4.324560 23 C 6.502190 7.726667 8.330037 7.861991 6.699612 24 C 6.616257 7.739451 8.114599 7.477423 6.346957 25 C 7.926267 8.967725 9.226193 8.524677 7.463654 26 C 9.070516 10.157309 10.506599 9.860560 8.780444 27 C 10.297833 11.325867 11.587069 10.896030 9.868199 28 C 10.514372 11.437125 11.532485 10.758667 9.817101 29 C 9.553466 10.403072 10.386089 9.554990 8.665653 30 C 8.220995 9.123266 9.173048 8.363868 7.411558 31 C 11.875721 12.753518 12.789022 11.993990 11.101706 32 H 4.657359 4.737617 4.922723 4.906069 4.761508 33 H 3.978151 5.070960 6.010368 5.975892 5.056624 34 H 1.083173 2.133623 3.402424 3.872012 3.400012 35 H 3.400485 2.144164 1.090050 2.176870 3.388139 36 H 3.974290 4.906860 4.903078 3.944928 2.712090 37 H 7.361165 8.592133 9.274191 8.875711 7.728721 38 H 9.127302 10.285045 10.767398 10.200692 9.074523 39 H 11.193354 12.250700 12.570370 11.913483 10.868858 40 H 9.955903 10.703324 10.548742 9.662769 8.869918 41 H 7.529417 8.354068 8.292370 7.424422 6.522852 42 H 4.066301 5.026527 5.124254 4.215640 2.970200 43 H 4.381108 5.613276 6.109437 5.478992 4.190370 21 22 23 24 25 21 C 0.000000 22 C 1.383412 0.000000 23 C 3.794199 2.425798 0.000000 24 C 3.527407 2.222909 1.402537 0.000000 25 C 4.803609 3.602977 2.550792 1.469500 0.000000 26 C 6.015162 4.724128 3.019878 2.505535 1.402265 27 C 7.215518 5.983195 4.403389 3.775233 2.421928 28 C 7.411835 6.327387 5.210302 4.260691 2.791396 29 C 6.475371 5.549787 4.963919 3.756069 2.422386 30 C 5.109560 4.165334 3.787813 2.477123 1.402751 31 C 8.791620 7.741377 6.614418 5.690309 4.221036 32 H 6.493693 7.729176 9.817294 9.937557 11.269642 33 H 4.633607 5.289161 6.672112 7.263300 8.714089 34 H 3.888136 4.630461 6.293392 6.635041 8.008163 35 H 6.070128 7.171007 9.292608 9.047488 10.103652 36 H 1.084594 2.091633 4.461695 3.868147 4.923941 37 H 4.842293 3.489740 1.082090 2.236858 2.936528 38 H 6.191197 4.834686 2.719465 2.743172 2.167586 39 H 8.148963 6.872090 5.061454 4.653034 3.406788 40 H 6.962412 6.195413 5.909119 4.625921 3.407705 41 H 4.486489 3.780221 4.060450 2.668508 2.150868 42 H 2.679994 3.847999 6.031052 5.844532 7.039372 43 H 2.822758 3.515758 5.211245 5.412551 6.737393 26 27 28 29 30 26 C 0.000000 27 C 1.386817 0.000000 28 C 2.410063 1.401980 0.000000 29 C 2.796076 2.433584 1.402639 0.000000 30 C 2.421341 2.794788 2.409131 1.385839 0.000000 31 C 3.715952 2.449524 1.429641 2.450853 3.715594 32 H 12.410993 13.654650 13.859693 12.855002 11.530860 33 H 9.562695 10.919968 11.481236 10.794222 9.420446 34 H 9.040070 10.321540 10.675875 9.827002 8.474801 35 H 11.388719 12.427032 12.315357 11.144013 9.981290 36 H 6.241996 7.316347 7.310008 6.228755 4.930712 37 H 2.888807 4.218105 5.256578 5.293835 4.304532 38 H 1.084644 2.131797 3.386800 3.880579 3.411260 39 H 2.149854 1.084628 2.159537 3.415108 3.879386 40 H 3.880825 3.415045 2.160092 1.084775 2.149821 41 H 3.400416 3.879189 3.396378 2.147092 1.084473 42 H 8.199157 9.358046 9.506436 8.532735 7.248887 43 H 7.693575 8.959990 9.367434 8.607401 7.282863 31 32 33 34 35 31 C 0.000000 32 H 15.214218 0.000000 33 H 12.902646 4.162071 0.000000 34 H 12.063871 4.957283 3.499823 0.000000 35 H 13.531596 5.501503 6.967826 4.270531 0.000000 36 H 8.627202 6.644552 5.409198 4.523566 5.891945 37 H 6.587598 10.679620 7.299552 7.044451 10.222863 38 H 4.579197 12.418295 9.282628 8.971506 11.681283 39 H 2.671734 14.544112 11.636929 11.150827 13.416758 40 H 2.673418 13.192041 11.428447 10.329013 11.244636 41 H 4.594868 10.778796 8.992874 7.896811 9.078973 42 H 10.831623 4.591960 3.828268 4.517234 6.160963 43 H 10.746356 5.152939 2.771935 4.402561 7.188296 36 37 38 39 40 36 H 0.000000 37 H 5.541140 0.000000 38 H 6.587845 2.233984 0.000000 39 H 8.313813 4.667362 2.456613 0.000000 40 H 6.561209 6.316770 4.965291 4.308946 0.000000 41 H 4.134495 4.785723 4.304951 4.963804 2.481861 42 H 2.681700 7.004326 8.333154 10.268020 8.906400 43 H 3.399775 6.033891 7.600920 9.753847 9.176407 41 42 43 41 H 0.000000 42 H 6.559279 0.000000 43 H 6.819525 1.782551 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3394153 0.0578625 0.0550598 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.5276500871 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4828400836 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.036459 -0.016520 0.011009 Rot= 0.999999 0.000248 -0.000192 -0.001528 Ang= 0.18 deg. B after Tr= 0.015474 -0.020521 0.012261 Rot= 1.000000 0.000643 -0.000252 -0.000344 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1918 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3075 3053. Error on total polarization charges = 0.00892 SCF Done: E(RAPFD) = -1753.58672009 A.U. after 13 cycles NFock= 13 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 -0.000897978 -0.000391481 -0.000375872 2 9 0.000329171 0.000562044 0.000452113 3 9 0.000450688 -0.000691414 0.000952736 4 8 0.001221819 -0.000205563 -0.000548741 5 1 -0.001272641 0.000202038 -0.000413060 6 7 -0.000409458 0.001181962 0.000808267 7 7 -0.000347913 -0.001252824 -0.000431028 8 7 -0.000110021 -0.000221956 0.001914712 9 7 -0.000279135 -0.000637156 0.000527440 10 7 0.000145359 0.000059559 -0.000474679 11 6 0.000567036 0.000465358 -0.001803895 12 6 0.000424512 -0.000117636 -0.000072630 13 6 -0.000139687 0.000130346 -0.000822137 14 6 0.000044720 0.001246672 -0.000971673 15 6 0.000419786 -0.000420888 0.000920933 16 6 -0.000333659 0.000070992 0.000437942 17 6 -0.000278992 -0.000043276 -0.000331804 18 6 0.000172612 -0.000098338 -0.000049587 19 6 -0.000414574 -0.000956680 -0.000247259 20 6 0.000247075 -0.000304987 -0.000447757 21 6 -0.000284847 0.000186757 0.000657750 22 6 0.000875549 0.000740519 -0.000217385 23 6 0.000946444 -0.000001123 0.000945733 24 6 -0.000733188 0.000285712 -0.000571604 25 6 0.000072025 -0.000302772 -0.000124989 26 6 -0.000137756 0.000589765 0.000052901 27 6 0.000042974 0.000225508 -0.000519120 28 6 -0.000054343 0.000414565 0.000154569 29 6 0.000175512 -0.000722561 -0.000139570 30 6 -0.000034029 0.000037569 0.000109250 31 6 -0.000220896 -0.000247004 0.000802594 32 1 0.000042070 0.000092013 -0.000258220 33 1 -0.000181644 -0.000253268 0.000115620 34 1 0.000191855 -0.000208130 -0.000273772 35 1 -0.000004393 0.000077850 -0.000027069 36 1 -0.000100543 0.000192047 -0.000171322 37 1 -0.000070663 0.000067769 0.000264990 38 1 0.000129659 -0.000244038 -0.000116480 39 1 -0.000049133 0.000017752 0.000230688 40 1 -0.000056956 0.000131688 0.000159615 41 1 0.000095240 -0.000058873 -0.000212239 42 1 -0.000174569 0.000553144 -0.000128447 43 1 -0.000007087 -0.000151658 0.000242485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914712 RMS 0.000516762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002376911 RMS 0.000464936 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 1 3 2 4 DE= -2.84D-04 DEPred=-5.78D-04 R= 4.92D-01 Trust test= 4.92D-01 RLast= 1.54D-01 DXMaxT set to 2.34D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00883 0.01143 0.01166 0.01201 Eigenvalues --- 0.01412 0.01500 0.01572 0.01613 0.01664 Eigenvalues --- 0.01690 0.01790 0.01802 0.01831 0.01954 Eigenvalues --- 0.02040 0.02064 0.02065 0.02112 0.02124 Eigenvalues --- 0.02132 0.02165 0.02166 0.02167 0.02189 Eigenvalues --- 0.02197 0.02200 0.02221 0.02237 0.02255 Eigenvalues --- 0.02268 0.02319 0.02446 0.02472 0.02517 Eigenvalues --- 0.02559 0.03041 0.04558 0.05510 0.06406 Eigenvalues --- 0.07106 0.07493 0.09228 0.11757 0.12656 Eigenvalues --- 0.15986 0.15991 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16015 0.16159 Eigenvalues --- 0.16298 0.17210 0.19548 0.22003 0.22049 Eigenvalues --- 0.22215 0.22988 0.23455 0.23579 0.23688 Eigenvalues --- 0.23800 0.24102 0.24690 0.24855 0.24947 Eigenvalues --- 0.24970 0.24995 0.24998 0.25000 0.25323 Eigenvalues --- 0.26678 0.27207 0.27910 0.28554 0.34195 Eigenvalues --- 0.34395 0.34892 0.34989 0.35109 0.35259 Eigenvalues --- 0.35301 0.35316 0.35380 0.35527 0.35724 Eigenvalues --- 0.35758 0.35794 0.35905 0.36139 0.38123 Eigenvalues --- 0.40121 0.41006 0.41542 0.42131 0.42318 Eigenvalues --- 0.43620 0.43877 0.44361 0.45324 0.45486 Eigenvalues --- 0.46327 0.46518 0.46596 0.47047 0.48049 Eigenvalues --- 0.48089 0.48952 0.51490 0.52014 0.52088 Eigenvalues --- 0.53866 0.53893 0.54109 0.55539 0.57000 Eigenvalues --- 0.59601 0.63311 1.26238 RFO step: Lambda=-1.66322026D-04 EMin= 2.41560138D-03 Quartic linear search produced a step of -0.23075. Iteration 1 RMS(Cart)= 0.02453094 RMS(Int)= 0.00016003 Iteration 2 RMS(Cart)= 0.00033114 RMS(Int)= 0.00000793 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35757 0.00060 0.00182 -0.00122 0.00060 3.35817 R2 3.18828 0.00074 0.00297 -0.00277 0.00020 3.18849 R3 2.54999 -0.00077 -0.00187 0.00184 -0.00003 2.54996 R4 2.58967 0.00052 -0.00314 0.00570 0.00256 2.59223 R5 1.82504 0.00123 0.00070 0.00076 0.00146 1.82651 R6 2.66533 0.00007 0.00167 -0.00267 -0.00099 2.66434 R7 2.56982 -0.00046 0.00002 -0.00074 -0.00071 2.56911 R8 2.49493 0.00047 -0.00030 0.00055 0.00025 2.49518 R9 2.55304 0.00073 0.00085 -0.00068 0.00017 2.55322 R10 2.49460 0.00022 -0.00020 0.00057 0.00037 2.49497 R11 2.54409 -0.00005 0.00040 -0.00038 0.00002 2.54411 R12 2.71972 -0.00025 -0.00052 0.00020 -0.00032 2.71940 R13 2.53449 0.00017 -0.00136 0.00243 0.00108 2.53557 R14 2.53301 -0.00050 0.00122 -0.00253 -0.00131 2.53171 R15 2.19784 -0.00045 -0.00007 -0.00018 -0.00025 2.19759 R16 2.04309 0.00027 0.00018 0.00020 0.00038 2.04347 R17 2.03952 0.00030 0.00023 0.00026 0.00049 2.04001 R18 2.92701 -0.00019 -0.00053 0.00031 -0.00022 2.92679 R19 2.05460 0.00044 0.00034 0.00042 0.00076 2.05536 R20 2.06403 0.00023 0.00016 0.00041 0.00057 2.06461 R21 2.96275 -0.00238 0.00057 -0.00741 -0.00684 2.95591 R22 2.78390 0.00112 -0.00033 0.00284 0.00251 2.78642 R23 2.64014 -0.00001 -0.00026 0.00056 0.00031 2.64045 R24 2.63866 -0.00167 0.00023 -0.00304 -0.00281 2.63585 R25 2.62380 0.00018 0.00027 -0.00010 0.00018 2.62397 R26 2.04690 0.00021 0.00018 0.00015 0.00033 2.04723 R27 2.64433 -0.00030 0.00133 -0.00285 -0.00152 2.64281 R28 2.61152 -0.00035 -0.00297 0.00406 0.00109 2.61260 R29 2.05990 0.00006 -0.00021 0.00045 0.00024 2.06014 R30 2.58608 -0.00016 -0.00168 0.00242 0.00074 2.58682 R31 2.61427 0.00043 0.00095 -0.00078 0.00016 2.61443 R32 2.04959 0.00017 -0.00001 0.00028 0.00027 2.04985 R33 2.65041 -0.00028 -0.00218 0.00291 0.00073 2.65114 R34 2.04485 0.00011 -0.00007 0.00036 0.00030 2.04515 R35 2.77695 -0.00013 0.00009 -0.00041 -0.00031 2.77664 R36 2.64990 -0.00026 -0.00002 -0.00045 -0.00047 2.64943 R37 2.65082 -0.00015 0.00018 -0.00068 -0.00050 2.65032 R38 2.62070 0.00002 -0.00030 0.00062 0.00032 2.62103 R39 2.04968 0.00028 0.00025 0.00026 0.00051 2.05019 R40 2.64936 -0.00018 0.00020 -0.00074 -0.00054 2.64882 R41 2.04965 0.00017 0.00017 0.00014 0.00031 2.04996 R42 2.65060 -0.00014 -0.00004 -0.00024 -0.00028 2.65033 R43 2.70163 0.00025 -0.00011 0.00074 0.00063 2.70226 R44 2.61886 0.00013 -0.00016 0.00061 0.00045 2.61930 R45 2.04993 0.00016 0.00019 0.00006 0.00026 2.05018 R46 2.04936 0.00013 0.00006 0.00026 0.00031 2.04967 A1 1.55097 0.00015 -0.00062 0.00188 0.00121 1.55217 A2 1.90594 -0.00074 -0.00181 -0.00114 -0.00295 1.90299 A3 1.78384 0.00116 0.00155 0.00005 0.00160 1.78544 A4 1.78093 0.00133 0.00179 0.00032 0.00210 1.78303 A5 1.91909 -0.00090 -0.00127 -0.00008 -0.00134 1.91775 A6 2.10950 0.00045 -0.00028 0.00092 0.00066 2.11015 A7 2.24632 0.00045 0.00092 -0.00019 0.00075 2.24707 A8 1.95444 0.00062 0.00004 0.00188 0.00188 1.95633 A9 2.01529 -0.00143 -0.00193 -0.00030 -0.00224 2.01305 A10 2.14888 0.00067 0.00084 0.00018 0.00101 2.14989 A11 2.11896 0.00076 0.00110 0.00017 0.00126 2.12023 A12 1.92550 -0.00015 -0.00014 0.00004 -0.00011 1.92539 A13 2.21963 0.00007 0.00012 -0.00039 -0.00027 2.21936 A14 2.13805 0.00009 0.00003 0.00037 0.00039 2.13844 A15 1.93135 0.00008 0.00042 -0.00046 -0.00004 1.93131 A16 1.88071 0.00006 0.00057 -0.00115 -0.00058 1.88013 A17 1.91650 -0.00000 0.00001 0.00046 0.00046 1.91697 A18 1.93120 -0.00019 -0.00021 -0.00138 -0.00159 1.92961 A19 1.88883 -0.00009 -0.00076 0.00101 0.00026 1.88908 A20 1.91542 0.00015 -0.00002 0.00154 0.00152 1.91694 A21 1.82679 0.00015 -0.00013 0.00247 0.00234 1.82913 A22 1.95526 -0.00025 -0.00175 0.00051 -0.00124 1.95402 A23 1.96035 0.00061 0.00036 0.00436 0.00472 1.96508 A24 1.90760 -0.00024 -0.00103 -0.00214 -0.00318 1.90442 A25 1.94616 -0.00001 0.00276 -0.00371 -0.00096 1.94520 A26 1.86850 -0.00026 -0.00021 -0.00165 -0.00187 1.86663 A27 2.07995 0.00161 0.00007 0.00407 0.00414 2.08409 A28 2.12951 -0.00221 -0.00221 -0.00255 -0.00475 2.12475 A29 2.06946 0.00059 0.00184 -0.00159 0.00025 2.06971 A30 2.07655 -0.00050 0.00087 -0.00252 -0.00163 2.07492 A31 2.13094 0.00035 -0.00076 0.00225 0.00149 2.13243 A32 2.07430 0.00014 -0.00033 0.00027 -0.00007 2.07423 A33 2.06663 0.00024 0.00070 -0.00038 0.00031 2.06694 A34 2.09243 -0.00025 0.00022 -0.00132 -0.00111 2.09132 A35 2.12297 0.00001 -0.00088 0.00166 0.00078 2.12375 A36 2.06880 -0.00015 -0.00380 0.00552 0.00172 2.07052 A37 2.06653 0.00013 0.00216 -0.00296 -0.00080 2.06573 A38 2.14670 0.00001 0.00156 -0.00252 -0.00095 2.14575 A39 2.09637 0.00017 0.00808 -0.01192 -0.00386 2.09251 A40 2.05943 -0.00138 0.00240 -0.00723 -0.00483 2.05460 A41 2.09464 0.00151 0.00385 -0.00170 0.00216 2.09680 A42 2.12765 -0.00012 -0.00629 0.00914 0.00284 2.13049 A43 2.22101 0.00164 0.00114 0.00302 0.00417 2.22517 A44 2.04896 -0.00098 0.00018 -0.00349 -0.00331 2.04565 A45 2.01321 -0.00066 -0.00132 0.00046 -0.00085 2.01236 A46 1.96918 -0.00066 0.00009 -0.00226 -0.00220 1.96698 A47 2.19302 0.00117 0.00015 0.00306 0.00322 2.19624 A48 2.11933 -0.00050 -0.00022 -0.00052 -0.00072 2.11861 A49 1.95048 -0.00025 -0.00035 -0.00030 -0.00070 1.94978 A50 2.10001 0.00039 0.00017 0.00144 0.00160 2.10162 A51 2.23267 -0.00014 0.00011 -0.00120 -0.00109 2.23158 A52 1.99955 0.00015 0.00084 -0.00099 -0.00017 1.99938 A53 2.09712 -0.00012 -0.00114 0.00150 0.00038 2.09749 A54 2.18631 -0.00003 0.00032 -0.00042 -0.00009 2.18622 A55 2.12017 0.00021 0.00016 0.00064 0.00080 2.12097 A56 2.07979 -0.00004 0.00026 -0.00062 -0.00036 2.07943 A57 2.08322 -0.00017 -0.00042 -0.00002 -0.00044 2.08278 A58 2.10375 0.00013 0.00028 0.00003 0.00030 2.10406 A59 2.10761 -0.00017 -0.00047 -0.00006 -0.00053 2.10707 A60 2.07176 0.00004 0.00019 0.00003 0.00022 2.07198 A61 2.08708 0.00019 0.00027 0.00024 0.00051 2.08759 A62 2.10132 0.00007 0.00016 0.00038 0.00053 2.10185 A63 2.09478 -0.00026 -0.00042 -0.00062 -0.00104 2.09373 A64 2.10114 -0.00039 -0.00061 -0.00047 -0.00108 2.10006 A65 2.09049 0.00004 0.00015 0.00004 0.00019 2.09068 A66 2.09156 0.00034 0.00046 0.00043 0.00089 2.09245 A67 2.08614 0.00027 0.00043 0.00040 0.00084 2.08697 A68 2.09452 -0.00028 -0.00046 -0.00063 -0.00109 2.09343 A69 2.10253 0.00001 0.00003 0.00022 0.00025 2.10278 A70 2.10503 -0.00003 0.00006 -0.00019 -0.00013 2.10490 A71 2.07973 -0.00018 -0.00051 -0.00023 -0.00075 2.07898 A72 2.09842 0.00022 0.00046 0.00042 0.00088 2.09930 A73 3.13594 0.00048 0.00181 0.01644 0.01825 3.15419 A74 3.13982 0.00010 0.00045 0.00310 0.00355 3.14337 D1 0.00450 -0.00050 -0.00411 -0.01393 -0.01803 -0.01353 D2 3.08470 -0.00034 -0.00371 -0.00868 -0.01239 3.07231 D3 -0.01233 0.00054 0.00448 0.01464 0.01913 0.00680 D4 3.12295 0.00012 0.00031 0.00491 0.00522 3.12817 D5 -2.90173 0.00047 0.00138 0.01130 0.01269 -2.88905 D6 -0.83665 0.00014 -0.00082 0.01048 0.00965 -0.82700 D7 1.26719 0.00006 -0.00209 0.01181 0.00971 1.27690 D8 0.00655 -0.00021 -0.00095 -0.00417 -0.00511 0.00143 D9 3.13708 -0.00003 -0.00055 0.00056 0.00002 3.13710 D10 -0.01343 0.00015 0.00038 0.00326 0.00364 -0.00980 D11 3.13296 -0.00005 -0.00017 -0.00159 -0.00175 3.13121 D12 -0.01126 -0.00005 -0.00077 -0.00095 -0.00173 -0.01299 D13 -3.02644 -0.00005 0.00359 -0.00586 -0.00226 -3.02870 D14 0.00285 0.00017 0.00109 0.00323 0.00432 0.00717 D15 -3.12789 -0.00001 0.00069 -0.00141 -0.00071 -3.12860 D16 0.01645 -0.00008 0.00023 -0.00158 -0.00134 0.01511 D17 -3.12968 0.00011 0.00075 0.00300 0.00375 -3.12593 D18 3.01892 -0.00010 -0.00472 0.00393 -0.00079 3.01812 D19 -0.12721 0.00010 -0.00421 0.00851 0.00430 -0.12291 D20 1.75162 -0.00008 -0.00446 0.00439 -0.00006 1.75156 D21 -0.36191 0.00007 -0.00481 0.00709 0.00228 -0.35963 D22 -2.44753 -0.00014 -0.00513 0.00565 0.00052 -2.44701 D23 -1.23752 0.00003 0.00103 -0.00156 -0.00053 -1.23805 D24 2.93213 0.00018 0.00068 0.00113 0.00181 2.93395 D25 0.84651 -0.00003 0.00036 -0.00031 0.00006 0.84657 D26 0.00503 0.00032 0.00251 0.00912 0.01161 0.01664 D27 -3.07811 0.00009 0.00212 0.00398 0.00609 -3.07201 D28 -0.01486 0.00010 0.00098 0.00229 0.00326 -0.01160 D29 -3.13589 -0.00009 -0.00109 -0.00247 -0.00356 -3.13946 D30 1.22789 -0.00051 -0.00652 -0.02660 -0.03312 1.19477 D31 -0.86931 -0.00017 -0.00387 -0.02748 -0.03135 -0.90067 D32 -2.93169 0.00031 -0.00463 -0.02183 -0.02647 -2.95816 D33 -2.97195 -0.00051 -0.00568 -0.02922 -0.03489 -3.00685 D34 1.21403 -0.00018 -0.00303 -0.03010 -0.03313 1.18090 D35 -0.84834 0.00031 -0.00379 -0.02445 -0.02824 -0.87659 D36 -0.87275 -0.00050 -0.00630 -0.02752 -0.03383 -0.90657 D37 -2.96994 -0.00016 -0.00366 -0.02841 -0.03206 -3.00200 D38 1.25087 0.00032 -0.00442 -0.02276 -0.02718 1.22369 D39 -0.08251 0.00014 0.00709 0.00213 0.00922 -0.07330 D40 -3.12349 0.00021 0.01034 0.00299 0.01334 -3.11015 D41 1.93397 0.00003 0.00529 0.00413 0.00941 1.94338 D42 -1.10701 0.00009 0.00854 0.00499 0.01354 -1.09347 D43 -2.23888 -0.00028 0.00789 -0.00252 0.00537 -2.23351 D44 1.00332 -0.00021 0.01114 -0.00165 0.00950 1.01282 D45 0.12825 0.00032 0.00272 0.00313 0.00584 0.13410 D46 -3.01474 0.00030 0.00286 0.00299 0.00585 -3.00889 D47 -1.91600 -0.00026 0.00080 -0.00038 0.00042 -1.91558 D48 1.22419 -0.00027 0.00095 -0.00052 0.00042 1.22462 D49 2.28148 0.00021 0.00060 0.00540 0.00600 2.28749 D50 -0.86151 0.00019 0.00075 0.00526 0.00601 -0.85550 D51 -3.07130 0.00023 0.00264 0.00162 0.00427 -3.06703 D52 0.01291 0.00001 -0.00138 0.00143 0.00004 0.01296 D53 -0.02685 -0.00000 -0.00076 0.00072 -0.00002 -0.02687 D54 3.05737 -0.00022 -0.00478 0.00052 -0.00425 3.05312 D55 0.03466 -0.00022 -0.00117 -0.00593 -0.00709 0.02757 D56 3.11817 -0.00000 -0.00183 -0.00177 -0.00358 3.11459 D57 -3.00690 -0.00021 0.00217 -0.00539 -0.00322 -3.01012 D58 0.07661 0.00000 0.00151 -0.00122 0.00029 0.07690 D59 3.13754 -0.00004 -0.00173 0.00306 0.00134 3.13888 D60 -0.05598 0.00001 -0.00102 0.00198 0.00096 -0.05502 D61 0.05144 0.00016 0.00218 0.00318 0.00537 0.05681 D62 3.14110 0.00021 0.00289 0.00210 0.00499 -3.13709 D63 -3.10378 0.00001 0.00219 -0.00444 -0.00225 -3.10603 D64 0.08776 0.00004 0.00361 -0.00525 -0.00164 0.08612 D65 0.09049 -0.00006 0.00146 -0.00337 -0.00191 0.08858 D66 -3.00115 -0.00003 0.00288 -0.00418 -0.00130 -3.00246 D67 -0.04083 0.00005 -0.00054 0.00261 0.00207 -0.03876 D68 3.04838 0.00003 -0.00203 0.00347 0.00144 3.04982 D69 3.04013 0.00010 -0.00162 0.00366 0.00206 3.04218 D70 -0.04224 -0.00002 -0.00089 -0.00041 -0.00131 -0.04355 D71 0.07796 -0.00013 -0.00042 -0.00371 -0.00413 0.07383 D72 -3.12995 0.00004 0.00002 0.00191 0.00194 -3.12801 D73 -3.06226 -0.00012 -0.00057 -0.00357 -0.00413 -3.06639 D74 0.01302 0.00006 -0.00012 0.00206 0.00194 0.01496 D75 0.01842 -0.00050 -0.00419 -0.01317 -0.01735 0.00106 D76 3.13823 -0.00030 -0.00201 -0.00811 -0.01012 3.12811 D77 -3.11627 -0.00004 0.00037 -0.00254 -0.00216 -3.11843 D78 0.00355 0.00015 0.00255 0.00252 0.00507 0.00861 D79 -2.97704 0.00011 0.00110 0.00267 0.00377 -2.97327 D80 0.16281 0.00008 0.00117 0.00156 0.00273 0.16553 D81 0.18745 -0.00010 -0.00120 -0.00262 -0.00383 0.18363 D82 -2.95588 -0.00013 -0.00114 -0.00373 -0.00487 -2.96075 D83 -3.13866 -0.00001 0.00044 -0.00090 -0.00046 -3.13912 D84 0.01563 0.00001 0.00071 -0.00069 0.00002 0.01565 D85 0.00467 0.00002 0.00038 0.00021 0.00059 0.00526 D86 -3.12422 0.00004 0.00065 0.00042 0.00107 -3.12315 D87 3.13873 0.00001 -0.00034 0.00092 0.00059 3.13931 D88 0.00026 -0.00001 -0.00060 0.00069 0.00009 0.00035 D89 -0.00457 -0.00001 -0.00027 -0.00017 -0.00044 -0.00501 D90 3.14015 -0.00003 -0.00053 -0.00040 -0.00093 3.13922 D91 -0.00155 -0.00001 -0.00017 -0.00019 -0.00036 -0.00191 D92 -3.13895 0.00000 -0.00007 0.00015 0.00008 -3.13886 D93 3.12760 -0.00003 -0.00045 -0.00039 -0.00084 3.12676 D94 -0.00980 -0.00002 -0.00035 -0.00005 -0.00040 -0.01019 D95 -0.00174 -0.00000 -0.00014 0.00012 -0.00002 -0.00176 D96 3.14149 0.00001 -0.00011 0.00051 0.00040 -3.14129 D97 3.13568 -0.00001 -0.00023 -0.00022 -0.00046 3.13522 D98 -0.00428 -0.00000 -0.00021 0.00017 -0.00004 -0.00432 D99 0.00184 0.00001 0.00024 -0.00007 0.00017 0.00201 D100 3.14139 0.00001 0.00022 0.00015 0.00037 -3.14143 D101 -3.14139 -0.00000 0.00021 -0.00046 -0.00025 3.14154 D102 -0.00184 0.00000 0.00019 -0.00024 -0.00005 -0.00189 D103 0.00134 -0.00000 -0.00003 0.00010 0.00006 0.00140 D104 3.13977 0.00002 0.00023 0.00033 0.00056 3.14033 D105 -3.13820 -0.00000 -0.00001 -0.00012 -0.00013 -3.13833 D106 0.00023 0.00001 0.00025 0.00011 0.00036 0.00059 Item Value Threshold Converged? Maximum Force 0.002377 0.000002 NO RMS Force 0.000465 0.000001 NO Maximum Displacement 0.118594 0.000006 NO RMS Displacement 0.024529 0.000004 NO Predicted change in Energy=-1.107962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185874 5.326240 7.763808 2 9 0 -0.110456 7.432845 1.287771 3 9 0 3.002093 10.133857 4.854700 4 8 0 2.685639 5.904367 5.062497 5 1 0 1.736114 5.730544 5.013520 6 7 0 4.848155 6.176912 1.558227 7 7 0 4.821128 8.197461 2.580217 8 7 0 4.682090 7.203079 3.484295 9 7 0 1.869012 7.708058 8.776296 10 7 0 -0.079835 9.173917 15.971759 11 6 0 4.921738 7.529759 1.445671 12 6 0 4.689257 6.011103 2.858494 13 6 0 4.399455 7.493757 4.865044 14 6 0 2.893689 7.294836 5.168109 15 6 0 2.050437 8.093640 4.120462 16 6 0 1.290728 7.397519 3.176741 17 6 0 0.617885 8.114609 2.196370 18 6 0 0.629841 9.512837 2.170580 19 6 0 1.417997 10.185604 3.085776 20 6 0 2.129299 9.482649 4.020521 21 6 0 2.537207 7.821473 6.498428 22 6 0 2.187508 7.097842 7.624544 23 6 0 1.773293 5.486130 9.392029 24 6 0 1.644907 6.832413 9.765173 25 6 0 1.279567 7.309921 11.105865 26 6 0 1.233349 6.441813 12.205820 27 6 0 0.883029 6.913636 13.462162 28 6 0 0.575294 8.270629 13.631315 29 6 0 0.622527 9.148951 12.538929 30 6 0 0.973594 8.666473 11.287860 31 6 0 0.213994 8.761208 14.924997 32 1 0 5.058596 8.038454 0.501303 33 1 0 4.576834 5.076993 3.387808 34 1 0 1.254162 6.315112 3.150361 35 1 0 -0.020621 10.023209 1.460014 36 1 0 2.547010 8.898840 6.624261 37 1 0 1.622066 4.608938 10.007597 38 1 0 1.482256 5.391763 12.094108 39 1 0 0.850375 6.240634 14.312323 40 1 0 0.383289 10.198124 12.676881 41 1 0 1.012620 9.335355 10.434915 42 1 0 4.694229 8.523567 5.053667 43 1 0 4.969775 6.820929 5.509781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186791 0.000000 3 F 5.678230 5.450359 0.000000 4 O 2.807325 4.939934 4.246399 0.000000 5 H 2.815995 4.493201 4.584440 0.966546 0.000000 6 N 6.805925 5.122337 5.471023 4.126822 4.671520 7 N 6.485220 5.155150 3.497397 3.997537 4.639392 8 N 5.297910 5.276932 3.645526 2.857130 3.631208 9 N 2.607410 7.750616 4.748398 4.208620 4.252847 10 N 9.343903 14.786878 11.576215 11.719633 11.629165 11 C 7.229060 5.035603 4.699771 4.552304 5.110277 12 C 5.549600 5.246500 4.881440 2.980521 3.666593 13 C 4.242746 5.756725 2.987114 2.345701 3.197554 14 C 3.333770 4.909273 2.858324 1.409908 1.952150 15 C 4.577206 3.623568 2.367961 2.466541 2.545697 16 C 5.112011 2.352185 3.637563 2.780531 2.520105 17 C 6.421055 1.349383 4.102259 4.168387 3.856233 18 C 7.157725 2.377763 3.635622 5.060686 4.859206 19 C 6.788742 3.625834 2.375106 4.882962 4.864663 20 C 5.593847 4.084865 1.371749 3.768199 3.901145 21 C 2.819718 5.857653 2.874905 2.399839 2.686762 22 C 1.777068 6.748893 4.189626 2.869948 2.981729 23 C 1.687274 8.545011 6.610497 4.444339 4.385483 24 C 2.562550 8.678028 6.070768 4.905054 4.878590 25 C 3.990705 9.916766 7.072395 6.361990 6.310272 26 C 4.677957 11.044988 8.414191 7.309245 7.244851 27 C 6.057101 12.225890 9.431259 8.649994 8.573623 28 C 6.759514 12.390933 9.294618 9.136596 9.059025 29 C 6.313395 11.404861 8.104304 8.407187 8.340106 30 C 5.004570 10.134041 6.903157 7.022498 6.969108 31 C 8.183517 13.705611 10.538906 10.561226 10.475646 32 H 8.267563 5.263496 5.250903 5.566843 6.060152 33 H 4.992814 5.650742 5.495767 2.658148 3.337628 34 H 4.809349 2.565298 4.532422 2.423654 2.011307 35 H 8.165044 2.597638 4.546751 6.104636 5.842987 36 H 3.767288 6.139168 2.205382 3.380117 3.645564 37 H 2.422188 9.327993 7.679944 5.221431 5.119747 38 H 4.387582 11.112141 8.786716 7.152234 7.093233 39 H 6.745571 13.114249 10.451493 9.436131 9.354810 40 H 7.150024 11.730404 8.249168 9.039690 8.973099 41 H 4.958259 9.410159 5.977826 6.590413 6.550544 42 H 4.884629 6.201342 2.344343 3.300715 4.068542 43 H 3.881345 6.633894 3.908502 2.501485 3.448446 6 7 8 9 10 6 N 0.000000 7 N 2.264467 0.000000 8 N 2.188682 1.351104 0.000000 9 N 7.957400 6.880835 6.014457 0.000000 10 N 15.524723 14.293575 13.509141 7.597463 0.000000 11 C 1.359514 1.320282 2.078494 7.942858 15.450768 12 C 1.320392 2.207938 1.346286 6.771544 14.307528 13 C 3.587541 2.427641 1.439044 4.663363 12.093225 14 C 4.254520 3.350662 2.458054 3.773556 11.361850 15 C 4.250426 3.171728 2.850159 4.675295 12.089595 16 C 4.094479 3.668715 3.410826 5.637895 12.990247 17 C 4.696497 4.221546 4.359748 6.710143 13.833665 18 C 5.412721 4.411905 4.845777 6.959041 13.823568 19 C 5.492631 3.973613 4.439434 6.222834 13.012131 20 C 4.937911 3.312420 3.464205 5.082747 12.157618 21 C 5.696547 4.550828 3.750725 2.376558 9.920787 22 C 6.687851 5.795718 4.834840 1.341766 8.895332 23 C 8.443957 7.939861 6.805170 2.307650 7.767026 24 C 8.834276 7.973414 6.986509 1.339722 6.854129 25 C 10.255531 9.274538 8.347270 2.435744 5.385107 26 C 11.247588 10.421453 9.409482 3.710671 4.834370 27 C 12.568558 11.643605 10.680566 4.853927 3.511988 28 C 12.976919 11.838886 10.998521 5.055829 2.592837 29 C 12.135269 10.849402 10.112017 4.217500 3.504034 30 C 10.764567 9.531345 8.762996 2.833424 4.827641 31 C 14.381397 13.188521 12.380684 6.454049 1.162916 32 H 2.150979 2.098466 3.120552 8.874577 16.340984 33 H 2.151930 3.232523 2.130876 6.579559 14.029440 34 H 3.933291 4.073272 3.556781 5.828334 13.203808 35 H 6.205532 5.294407 5.845198 7.903077 14.536697 36 H 6.194260 4.692316 4.158553 2.551255 9.713481 37 H 9.179218 8.847455 7.658119 3.343894 7.701087 38 H 11.088306 10.465855 9.362088 4.064810 5.637463 39 H 13.366124 12.539472 11.526255 5.817091 3.496165 40 H 12.638418 11.208910 10.580814 4.860284 3.481337 41 H 10.172643 8.803170 8.143877 2.476393 5.645897 42 H 4.212907 2.498080 2.051040 4.743930 11.933959 43 H 4.005537 3.240259 2.081201 4.590408 11.852768 11 12 13 14 15 11 C 0.000000 12 C 2.087207 0.000000 13 C 3.459218 2.511671 0.000000 14 C 4.245553 3.194739 1.548789 0.000000 15 C 3.964447 3.590668 2.536168 1.564202 0.000000 16 C 4.024715 3.684213 3.538899 2.558432 1.397265 17 C 4.407806 4.630250 4.669855 3.831781 2.398911 18 C 4.783145 5.405018 5.054385 4.362307 2.798973 19 C 4.692511 5.308413 4.393281 3.856205 2.418029 20 C 4.270989 4.467138 3.134089 2.586073 1.394831 21 C 5.594769 4.599769 2.498661 1.474508 2.442487 22 C 6.770602 5.491355 3.558693 2.563507 3.645407 23 C 8.788273 7.173948 5.605433 4.729503 5.887728 24 C 8.968725 7.592419 5.660051 4.786051 5.798096 25 C 10.326330 9.018428 6.979637 6.153256 7.071373 26 C 11.426665 9.975035 8.063362 7.281054 8.292719 27 C 12.691999 11.302199 9.306569 8.542797 9.488025 28 C 12.958796 11.750907 9.595584 8.829098 9.626199 29 C 12.006889 10.958796 8.711680 7.932522 8.603674 30 C 10.665302 9.587041 7.373219 6.558926 7.270442 31 C 14.330791 13.160226 10.969374 10.223888 10.979807 32 H 1.081356 3.130960 4.446729 5.197968 4.706419 33 H 3.147526 1.079525 2.838034 3.304736 4.002452 34 H 4.222849 3.460850 3.771234 2.778347 2.176766 35 H 5.535740 6.343161 6.126127 5.448596 3.884649 36 H 5.859310 5.206654 2.915588 2.193945 2.676554 37 H 9.629414 7.904644 6.517815 5.679059 6.854561 38 H 11.392554 9.796173 8.073896 7.320061 8.438128 39 H 13.556865 12.082214 10.169433 9.428845 10.428222 40 H 12.403942 11.509701 9.190646 8.432843 8.967750 41 H 9.967342 9.053754 6.773890 5.953266 6.518531 42 H 3.749274 3.336358 1.087648 2.182847 2.836432 43 H 4.125741 2.786365 1.092542 2.156724 3.474556 16 17 18 19 20 16 C 0.000000 17 C 1.388547 0.000000 18 C 2.433866 1.398517 0.000000 19 C 2.792470 2.391702 1.382530 0.000000 20 C 2.400611 2.735586 2.381506 1.368884 0.000000 21 C 3.573101 4.719897 5.022850 4.299759 3.010965 22 C 4.547194 5.741307 6.164759 5.543179 4.321998 23 C 6.520436 7.747347 8.346926 7.872745 6.704625 24 C 6.622101 7.745035 8.117442 7.477280 6.345030 25 C 7.929616 8.970198 9.225741 8.521182 7.459550 26 C 9.079699 10.166914 10.511967 9.860287 8.777729 27 C 10.304865 11.332727 11.589641 10.893178 9.863954 28 C 10.515335 11.436088 11.527988 10.751077 9.810773 29 C 9.548014 10.394153 10.374735 9.543035 8.657078 30 C 8.215904 9.115167 9.162931 8.353408 7.403784 31 C 11.876049 12.751438 12.783311 11.985228 11.094885 32 H 4.665361 4.753837 4.957234 4.954162 4.801185 33 H 4.028384 5.130294 6.061115 6.013932 5.079425 34 H 1.083345 2.133808 3.402233 3.874496 3.399460 35 H 3.400153 2.143050 1.090177 2.176947 3.386822 36 H 3.964543 4.893133 4.887515 3.930814 2.700884 37 H 7.385564 8.620521 9.297934 8.891144 7.736628 38 H 9.142165 10.301759 10.778974 10.204660 9.073964 39 H 11.204173 12.262225 12.576879 11.913032 10.865887 40 H 9.945827 10.688179 10.531512 9.646764 8.859628 41 H 7.517555 8.337845 8.275098 7.409257 6.512535 42 H 4.046561 4.994794 5.080364 4.167572 2.926789 43 H 4.394419 5.620609 6.101775 5.460033 4.167847 21 22 23 24 25 21 C 0.000000 22 C 1.383499 0.000000 23 C 3.796093 2.427590 0.000000 24 C 3.527898 2.224221 1.402924 0.000000 25 C 4.803313 3.604016 2.550923 1.469334 0.000000 26 C 6.014801 4.725345 3.020313 2.505735 1.402016 27 C 7.214850 5.984428 4.404126 3.775551 2.422069 28 C 7.411405 6.328978 5.211543 4.261407 2.792285 29 C 6.474245 5.550441 4.964222 3.755707 2.422273 30 C 5.108578 4.165823 3.787912 2.476493 1.402489 31 C 8.791331 7.743266 6.615987 5.691358 4.222257 32 H 6.509224 7.737471 9.815935 9.946210 11.281337 33 H 4.622576 5.267128 6.639120 7.235225 8.684834 34 H 3.889072 4.637037 6.317842 6.646504 8.017502 35 H 6.064300 7.171823 9.312362 9.051565 10.104201 36 H 1.084735 2.091268 4.461588 3.866425 4.920961 37 H 4.844805 3.491892 1.082248 2.236768 2.935781 38 H 6.190965 4.835813 2.719345 2.743331 2.167265 39 H 8.148706 6.873800 5.062642 4.653822 3.407192 40 H 6.961401 6.196213 5.909758 4.625768 3.407803 41 H 4.484655 3.779552 4.059897 2.667032 2.150306 42 H 2.689426 3.863386 6.048080 5.861455 7.054215 43 H 2.809964 3.505698 5.202984 5.400300 6.721079 26 27 28 29 30 26 C 0.000000 27 C 1.386988 0.000000 28 C 2.410319 1.401694 0.000000 29 C 2.795113 2.432458 1.402493 0.000000 30 C 2.420586 2.794321 2.409795 1.386076 0.000000 31 C 3.716531 2.449698 1.429972 2.451645 3.716818 32 H 12.416823 13.663251 13.876279 12.876970 11.551254 33 H 9.528849 10.886233 11.451684 10.768491 9.395666 34 H 9.056369 10.335821 10.683412 9.827249 8.475052 35 H 11.396104 12.431315 12.311264 11.131951 9.970745 36 H 6.238309 7.312097 7.306239 6.224909 4.927352 37 H 2.888377 4.218036 5.256905 5.293245 4.303857 38 H 1.084914 2.132309 3.387249 3.879878 3.410645 39 H 2.150464 1.084791 2.158778 3.413963 3.879079 40 H 3.879996 3.413835 2.159409 1.084910 2.150300 41 H 3.399619 3.878884 3.397332 2.147975 1.084639 42 H 8.213689 9.371228 9.518700 8.543946 7.261454 43 H 7.677340 8.941502 9.347321 8.586453 7.263725 31 32 33 34 35 31 C 0.000000 32 H 15.232712 0.000000 33 H 12.873017 4.163443 0.000000 34 H 12.070932 4.945820 3.553796 0.000000 35 H 13.526030 5.536861 7.022680 4.269933 0.000000 36 H 8.623464 6.673750 5.403825 4.518305 5.875915 37 H 6.588235 10.674312 7.264388 7.075879 10.250558 38 H 4.579911 12.417259 9.245278 8.994177 11.695850 39 H 2.670888 14.549418 11.601103 11.169512 13.425661 40 H 2.673465 13.219961 11.406080 10.324281 11.225500 41 H 4.596552 10.804098 8.972123 7.889546 9.060330 42 H 10.843069 4.592616 3.829849 4.509313 6.114988 43 H 10.725131 5.155105 2.774614 4.430405 7.180478 36 37 38 39 40 36 H 0.000000 37 H 5.541277 0.000000 38 H 6.584263 2.232911 0.000000 39 H 8.309689 4.667827 2.457709 0.000000 40 H 6.557746 6.316537 4.964721 4.307501 0.000000 41 H 4.131100 4.784667 4.304113 4.963659 2.483312 42 H 2.686660 7.021675 8.348220 10.281523 8.916374 43 H 3.380765 6.027471 7.586743 9.736064 9.154704 41 42 43 41 H 0.000000 42 H 6.570470 0.000000 43 H 6.799879 1.784080 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3374361 0.0579425 0.0550182 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2814.6447143315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2814.5999753963 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-11637.chk" B after Tr= -0.044073 0.021268 -0.010957 Rot= 0.999999 -0.000380 0.000083 0.001582 Ang= -0.19 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 66. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2869 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 66. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2532 361. Error on total polarization charges = 0.00894 SCF Done: E(RAPFD) = -1753.58678260 A.U. after 11 cycles NFock= 11 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 0.000674981 -0.000317499 -0.000692369 2 9 0.000391575 0.000407331 0.000400900 3 9 -0.000106134 0.000223421 0.000249254 4 8 0.000187785 -0.000578686 0.000700751 5 1 -0.000318238 0.000037747 0.000018892 6 7 0.000228664 0.000403401 0.000672503 7 7 0.000199642 -0.000346111 -0.000280300 8 7 -0.000358272 -0.000160791 0.001012714 9 7 0.000215065 -0.000113172 0.000110723 10 7 0.000027433 -0.000538757 0.000034976 11 6 -0.000280457 0.000371888 -0.000762759 12 6 -0.000004196 -0.000290130 -0.000394277 13 6 0.000373459 -0.000215878 -0.000216926 14 6 0.000418462 0.001002180 -0.000782567 15 6 -0.000150029 -0.000846243 -0.000006532 16 6 -0.000135383 0.000171719 0.000319410 17 6 -0.000366915 -0.000529277 -0.000185122 18 6 0.000128649 0.000747980 0.000046077 19 6 -0.000041923 -0.001211352 -0.000079794 20 6 -0.000057165 0.000817150 -0.000399362 21 6 -0.000366315 0.000017305 0.000545140 22 6 -0.000507846 0.000465747 0.000029804 23 6 -0.000570696 0.000192154 0.000309542 24 6 0.000353522 -0.000115589 -0.000456369 25 6 0.000140965 -0.000218316 -0.000028178 26 6 -0.000109728 0.000169165 0.000195923 27 6 0.000119334 -0.000083879 -0.000485680 28 6 -0.000062817 -0.000382384 0.000425429 29 6 0.000069559 -0.000205339 -0.000197301 30 6 -0.000127195 0.000273019 0.000262764 31 6 -0.000026687 0.001067263 -0.000259871 32 1 0.000048765 0.000042036 -0.000068146 33 1 -0.000023249 -0.000050570 0.000002343 34 1 0.000081728 -0.000081266 -0.000222548 35 1 0.000035653 0.000047897 0.000009825 36 1 -0.000024402 -0.000012878 0.000056529 37 1 -0.000072658 0.000059171 0.000029559 38 1 0.000042751 -0.000088405 -0.000038237 39 1 -0.000010249 -0.000026806 0.000067114 40 1 -0.000027793 0.000074322 0.000053597 41 1 0.000036528 -0.000024900 -0.000038380 42 1 -0.000088029 -0.000055618 0.000077469 43 1 0.000061855 -0.000097049 -0.000036519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211352 RMS 0.000356455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001192375 RMS 0.000235041 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 1 3 2 4 5 DE= -6.25D-05 DEPred=-1.11D-04 R= 5.64D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 3.9346D-01 3.3581D-01 Trust test= 5.64D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00262 0.00853 0.01145 0.01166 0.01204 Eigenvalues --- 0.01383 0.01440 0.01565 0.01579 0.01689 Eigenvalues --- 0.01737 0.01791 0.01830 0.01886 0.02030 Eigenvalues --- 0.02062 0.02064 0.02101 0.02124 0.02132 Eigenvalues --- 0.02160 0.02166 0.02166 0.02187 0.02197 Eigenvalues --- 0.02200 0.02203 0.02222 0.02245 0.02265 Eigenvalues --- 0.02299 0.02365 0.02445 0.02498 0.02523 Eigenvalues --- 0.02649 0.03388 0.04519 0.05505 0.06765 Eigenvalues --- 0.07043 0.07833 0.09220 0.11844 0.12731 Eigenvalues --- 0.15985 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16012 0.16090 Eigenvalues --- 0.16213 0.17094 0.19327 0.22002 0.22039 Eigenvalues --- 0.22974 0.23148 0.23468 0.23577 0.23701 Eigenvalues --- 0.23800 0.24015 0.24742 0.24869 0.24947 Eigenvalues --- 0.24970 0.24998 0.24999 0.25000 0.25993 Eigenvalues --- 0.27075 0.27617 0.28068 0.28516 0.34319 Eigenvalues --- 0.34403 0.34889 0.34927 0.35014 0.35251 Eigenvalues --- 0.35300 0.35314 0.35378 0.35524 0.35540 Eigenvalues --- 0.35731 0.35767 0.35834 0.35957 0.37403 Eigenvalues --- 0.40135 0.40989 0.41544 0.42307 0.42496 Eigenvalues --- 0.43591 0.43727 0.44329 0.45327 0.45467 Eigenvalues --- 0.46085 0.46517 0.46638 0.46754 0.48043 Eigenvalues --- 0.48621 0.49173 0.51416 0.52023 0.52122 Eigenvalues --- 0.53441 0.53891 0.54265 0.55741 0.56839 Eigenvalues --- 0.59572 0.63208 1.26182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.06186319D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67213 0.32787 Iteration 1 RMS(Cart)= 0.01131344 RMS(Int)= 0.00007379 Iteration 2 RMS(Cart)= 0.00008908 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35817 0.00016 -0.00020 0.00094 0.00075 3.35892 R2 3.18849 0.00038 -0.00007 0.00112 0.00105 3.18954 R3 2.54996 -0.00069 0.00001 -0.00093 -0.00092 2.54904 R4 2.59223 0.00019 -0.00084 0.00121 0.00037 2.59260 R5 1.82651 0.00030 -0.00048 0.00123 0.00075 1.82725 R6 2.66434 0.00050 0.00033 0.00034 0.00066 2.66501 R7 2.56911 -0.00006 0.00023 -0.00047 -0.00023 2.56888 R8 2.49518 -0.00004 -0.00008 0.00010 0.00002 2.49520 R9 2.55322 0.00048 -0.00006 0.00077 0.00071 2.55393 R10 2.49497 -0.00006 -0.00012 0.00013 0.00001 2.49498 R11 2.54411 0.00018 -0.00001 0.00022 0.00022 2.54433 R12 2.71940 -0.00021 0.00011 -0.00052 -0.00041 2.71898 R13 2.53557 -0.00038 -0.00035 0.00002 -0.00034 2.53523 R14 2.53171 -0.00035 0.00043 -0.00092 -0.00050 2.53121 R15 2.19759 -0.00017 0.00008 -0.00022 -0.00014 2.19746 R16 2.04347 0.00008 -0.00012 0.00038 0.00025 2.04372 R17 2.04001 0.00005 -0.00016 0.00038 0.00022 2.04022 R18 2.92679 0.00010 0.00007 -0.00002 0.00005 2.92684 R19 2.05536 -0.00006 -0.00025 0.00040 0.00016 2.05551 R20 2.06461 0.00007 -0.00019 0.00043 0.00025 2.06485 R21 2.95591 -0.00010 0.00224 -0.00381 -0.00157 2.95435 R22 2.78642 0.00006 -0.00082 0.00152 0.00070 2.78711 R23 2.64045 -0.00001 -0.00010 0.00011 0.00001 2.64046 R24 2.63585 0.00049 0.00092 -0.00082 0.00010 2.63595 R25 2.62397 0.00007 -0.00006 0.00024 0.00018 2.62415 R26 2.04723 0.00008 -0.00011 0.00036 0.00025 2.04747 R27 2.64281 0.00013 0.00050 -0.00048 0.00002 2.64283 R28 2.61260 -0.00068 -0.00036 -0.00058 -0.00094 2.61166 R29 2.06014 -0.00001 -0.00008 0.00010 0.00002 2.06015 R30 2.58682 -0.00055 -0.00024 -0.00043 -0.00067 2.58615 R31 2.61443 -0.00069 -0.00005 -0.00058 -0.00064 2.61380 R32 2.04985 -0.00001 -0.00009 0.00006 -0.00003 2.04982 R33 2.65114 -0.00016 -0.00024 -0.00008 -0.00032 2.65082 R34 2.04515 -0.00002 -0.00010 0.00012 0.00002 2.04517 R35 2.77664 -0.00002 0.00010 -0.00019 -0.00008 2.77656 R36 2.64943 -0.00008 0.00015 -0.00035 -0.00020 2.64923 R37 2.65032 0.00018 0.00016 -0.00001 0.00015 2.65047 R38 2.62103 -0.00019 -0.00011 -0.00010 -0.00021 2.62082 R39 2.05019 0.00010 -0.00017 0.00046 0.00030 2.05049 R40 2.64882 0.00014 0.00018 -0.00009 0.00009 2.64891 R41 2.04996 0.00007 -0.00010 0.00030 0.00020 2.05015 R42 2.65033 -0.00004 0.00009 -0.00020 -0.00011 2.65021 R43 2.70226 -0.00002 -0.00021 0.00029 0.00008 2.70234 R44 2.61930 -0.00019 -0.00015 -0.00000 -0.00015 2.61915 R45 2.05018 0.00009 -0.00008 0.00030 0.00022 2.05040 R46 2.04967 0.00002 -0.00010 0.00020 0.00010 2.04977 A1 1.55217 -0.00040 -0.00040 -0.00016 -0.00054 1.55164 A2 1.90299 -0.00018 0.00097 -0.00247 -0.00151 1.90149 A3 1.78544 0.00059 -0.00053 0.00247 0.00194 1.78739 A4 1.78303 0.00051 -0.00069 0.00279 0.00210 1.78513 A5 1.91775 -0.00037 0.00044 -0.00167 -0.00123 1.91652 A6 2.11015 -0.00017 -0.00021 -0.00003 -0.00024 2.10991 A7 2.24707 0.00054 -0.00025 0.00173 0.00149 2.24856 A8 1.95633 -0.00024 -0.00062 0.00038 -0.00023 1.95610 A9 2.01305 -0.00059 0.00073 -0.00313 -0.00240 2.01065 A10 2.14989 0.00030 -0.00033 0.00148 0.00115 2.15105 A11 2.12023 0.00029 -0.00041 0.00164 0.00123 2.12145 A12 1.92539 -0.00014 0.00004 -0.00045 -0.00042 1.92497 A13 2.21936 0.00005 0.00009 0.00000 0.00009 2.21945 A14 2.13844 0.00009 -0.00013 0.00045 0.00032 2.13876 A15 1.93131 -0.00009 0.00001 -0.00022 -0.00021 1.93110 A16 1.88013 0.00003 0.00019 -0.00058 -0.00039 1.87973 A17 1.91697 0.00004 -0.00015 0.00083 0.00068 1.91765 A18 1.92961 -0.00009 0.00052 -0.00179 -0.00126 1.92834 A19 1.88908 0.00010 -0.00008 0.00078 0.00070 1.88978 A20 1.91694 0.00001 -0.00050 0.00100 0.00050 1.91744 A21 1.82913 0.00000 -0.00077 0.00124 0.00047 1.82960 A22 1.95402 0.00017 0.00041 -0.00092 -0.00052 1.95350 A23 1.96508 -0.00049 -0.00155 -0.00077 -0.00232 1.96276 A24 1.90442 0.00005 0.00104 -0.00065 0.00039 1.90481 A25 1.94520 0.00029 0.00031 0.00116 0.00148 1.94668 A26 1.86663 -0.00001 0.00061 -0.00005 0.00057 1.86720 A27 2.08409 0.00018 -0.00136 0.00210 0.00074 2.08484 A28 2.12475 -0.00001 0.00156 -0.00244 -0.00088 2.12387 A29 2.06971 -0.00017 -0.00008 0.00008 -0.00000 2.06970 A30 2.07492 -0.00001 0.00054 -0.00062 -0.00009 2.07483 A31 2.13243 0.00013 -0.00049 0.00086 0.00037 2.13280 A32 2.07423 -0.00013 0.00002 -0.00053 -0.00051 2.07372 A33 2.06694 0.00005 -0.00010 0.00036 0.00026 2.06719 A34 2.09132 -0.00013 0.00036 -0.00085 -0.00049 2.09083 A35 2.12375 0.00008 -0.00026 0.00060 0.00034 2.12409 A36 2.07052 -0.00029 -0.00056 -0.00037 -0.00094 2.06959 A37 2.06573 0.00020 0.00026 0.00046 0.00073 2.06646 A38 2.14575 0.00009 0.00031 -0.00011 0.00020 2.14595 A39 2.09251 0.00062 0.00127 0.00023 0.00149 2.09400 A40 2.05460 0.00026 0.00158 -0.00149 0.00010 2.05470 A41 2.09680 -0.00005 -0.00071 0.00142 0.00071 2.09752 A42 2.13049 -0.00021 -0.00093 0.00024 -0.00069 2.12980 A43 2.22517 -0.00119 -0.00137 -0.00056 -0.00192 2.22325 A44 2.04565 0.00066 0.00109 0.00003 0.00112 2.04677 A45 2.01236 0.00053 0.00028 0.00052 0.00080 2.01316 A46 1.96698 0.00041 0.00072 -0.00033 0.00040 1.96738 A47 2.19624 -0.00080 -0.00106 0.00004 -0.00102 2.19522 A48 2.11861 0.00039 0.00024 0.00033 0.00057 2.11917 A49 1.94978 -0.00000 0.00023 -0.00037 -0.00013 1.94966 A50 2.10162 0.00008 -0.00053 0.00116 0.00064 2.10225 A51 2.23158 -0.00007 0.00036 -0.00082 -0.00046 2.23112 A52 1.99938 0.00023 0.00006 0.00048 0.00054 1.99992 A53 2.09749 -0.00019 -0.00012 -0.00035 -0.00048 2.09702 A54 2.18622 -0.00005 0.00003 -0.00010 -0.00007 2.18615 A55 2.12097 0.00006 -0.00026 0.00056 0.00030 2.12127 A56 2.07943 -0.00002 0.00012 -0.00018 -0.00006 2.07937 A57 2.08278 -0.00004 0.00015 -0.00038 -0.00023 2.08255 A58 2.10406 -0.00001 -0.00010 0.00016 0.00006 2.10411 A59 2.10707 -0.00003 0.00017 -0.00044 -0.00026 2.10681 A60 2.07198 0.00004 -0.00007 0.00028 0.00020 2.07218 A61 2.08759 0.00010 -0.00017 0.00053 0.00037 2.08795 A62 2.10185 -0.00002 -0.00017 0.00027 0.00010 2.10195 A63 2.09373 -0.00007 0.00034 -0.00080 -0.00046 2.09327 A64 2.10006 -0.00011 0.00035 -0.00091 -0.00055 2.09951 A65 2.09068 0.00027 -0.00006 0.00071 0.00065 2.09132 A66 2.09245 -0.00016 -0.00029 0.00020 -0.00009 2.09236 A67 2.08697 0.00005 -0.00027 0.00061 0.00034 2.08732 A68 2.09343 -0.00007 0.00036 -0.00085 -0.00049 2.09293 A69 2.10278 0.00002 -0.00008 0.00024 0.00015 2.10293 A70 2.10490 0.00002 0.00004 -0.00002 0.00002 2.10492 A71 2.07898 -0.00006 0.00025 -0.00067 -0.00042 2.07856 A72 2.09930 0.00004 -0.00029 0.00069 0.00040 2.09970 A73 3.15419 -0.00112 -0.00598 -0.02516 -0.03115 3.12304 A74 3.14337 -0.00013 -0.00116 -0.00204 -0.00320 3.14017 D1 -0.01353 0.00028 0.00591 -0.00133 0.00458 -0.00895 D2 3.07231 0.00019 0.00406 -0.00058 0.00348 3.07579 D3 0.00680 -0.00029 -0.00627 0.00180 -0.00448 0.00233 D4 3.12817 -0.00010 -0.00171 -0.00023 -0.00193 3.12624 D5 -2.88905 -0.00004 -0.00416 0.00658 0.00241 -2.88664 D6 -0.82700 0.00011 -0.00316 0.00606 0.00290 -0.82410 D7 1.27690 -0.00012 -0.00318 0.00479 0.00161 1.27851 D8 0.00143 0.00017 0.00168 0.00057 0.00225 0.00368 D9 3.13710 -0.00003 -0.00001 -0.00073 -0.00073 3.13637 D10 -0.00980 -0.00011 -0.00119 -0.00021 -0.00140 -0.01120 D11 3.13121 -0.00006 0.00057 -0.00206 -0.00149 3.12972 D12 -0.01299 0.00007 0.00057 0.00050 0.00107 -0.01192 D13 -3.02870 -0.00001 0.00074 0.00007 0.00081 -3.02788 D14 0.00717 -0.00015 -0.00142 -0.00067 -0.00209 0.00509 D15 -3.12860 0.00004 0.00023 0.00060 0.00084 -3.12777 D16 0.01511 0.00002 0.00044 -0.00022 0.00022 0.01533 D17 -3.12593 -0.00002 -0.00123 0.00154 0.00030 -3.12562 D18 3.01812 0.00004 0.00026 0.00006 0.00032 3.01844 D19 -0.12291 -0.00001 -0.00141 0.00181 0.00040 -0.12251 D20 1.75156 -0.00010 0.00002 -0.00221 -0.00218 1.74937 D21 -0.35963 0.00005 -0.00075 0.00048 -0.00026 -0.35989 D22 -2.44701 0.00000 -0.00017 -0.00085 -0.00102 -2.44803 D23 -1.23805 -0.00011 0.00017 -0.00242 -0.00225 -1.24030 D24 2.93395 0.00004 -0.00059 0.00027 -0.00033 2.93362 D25 0.84657 -0.00001 -0.00002 -0.00107 -0.00108 0.84548 D26 0.01664 -0.00019 -0.00381 0.00046 -0.00335 0.01329 D27 -3.07201 -0.00006 -0.00200 -0.00025 -0.00225 -3.07426 D28 -0.01160 -0.00003 -0.00107 0.00095 -0.00012 -0.01172 D29 -3.13946 0.00003 0.00117 -0.00076 0.00041 -3.13905 D30 1.19477 0.00035 0.01086 0.00199 0.01285 1.20761 D31 -0.90067 0.00012 0.01028 0.00271 0.01299 -0.88767 D32 -2.95816 -0.00008 0.00868 0.00248 0.01116 -2.94700 D33 -3.00685 0.00027 0.01144 -0.00003 0.01141 -2.99544 D34 1.18090 0.00004 0.01086 0.00070 0.01156 1.19246 D35 -0.87659 -0.00016 0.00926 0.00047 0.00973 -0.86686 D36 -0.90657 0.00029 0.01109 0.00061 0.01170 -0.89487 D37 -3.00200 0.00006 0.01051 0.00134 0.01185 -2.99015 D38 1.22369 -0.00014 0.00891 0.00111 0.01002 1.23371 D39 -0.07330 -0.00032 -0.00302 -0.00000 -0.00302 -0.07632 D40 -3.11015 -0.00033 -0.00437 0.00296 -0.00141 -3.11156 D41 1.94338 -0.00018 -0.00309 0.00058 -0.00251 1.94088 D42 -1.09347 -0.00020 -0.00444 0.00355 -0.00089 -1.09436 D43 -2.23351 0.00019 -0.00176 0.00158 -0.00018 -2.23369 D44 1.01282 0.00018 -0.00311 0.00455 0.00143 1.01426 D45 0.13410 -0.00008 -0.00192 0.00076 -0.00116 0.13294 D46 -3.00889 -0.00006 -0.00192 0.00114 -0.00078 -3.00967 D47 -1.91558 0.00004 -0.00014 -0.00108 -0.00122 -1.91680 D48 1.22462 0.00006 -0.00014 -0.00071 -0.00085 1.22377 D49 2.28749 -0.00018 -0.00197 -0.00093 -0.00290 2.28459 D50 -0.85550 -0.00016 -0.00197 -0.00055 -0.00252 -0.85802 D51 -3.06703 0.00003 -0.00140 0.00359 0.00219 -3.06485 D52 0.01296 -0.00010 -0.00001 -0.00211 -0.00213 0.01083 D53 -0.02687 0.00005 0.00001 0.00056 0.00057 -0.02630 D54 3.05312 -0.00008 0.00139 -0.00514 -0.00375 3.04937 D55 0.02757 -0.00019 0.00232 -0.00744 -0.00512 0.02245 D56 3.11459 -0.00004 0.00118 -0.00360 -0.00243 3.11216 D57 -3.01012 -0.00023 0.00106 -0.00461 -0.00356 -3.01368 D58 0.07690 -0.00007 -0.00009 -0.00078 -0.00087 0.07603 D59 3.13888 -0.00008 -0.00044 -0.00144 -0.00188 3.13700 D60 -0.05502 0.00001 -0.00032 0.00083 0.00052 -0.05450 D61 0.05681 0.00004 -0.00176 0.00402 0.00226 0.05906 D62 -3.13709 0.00013 -0.00164 0.00629 0.00465 -3.13243 D63 -3.10603 0.00003 0.00074 0.00030 0.00104 -3.10499 D64 0.08612 0.00005 0.00054 0.00070 0.00124 0.08735 D65 0.08858 -0.00006 0.00063 -0.00204 -0.00141 0.08717 D66 -3.00246 -0.00004 0.00043 -0.00164 -0.00122 -3.00367 D67 -0.03876 0.00005 -0.00068 0.00182 0.00114 -0.03762 D68 3.04982 0.00004 -0.00047 0.00142 0.00095 3.05077 D69 3.04218 0.00019 -0.00067 0.00340 0.00272 3.04490 D70 -0.04355 0.00002 0.00043 -0.00044 -0.00001 -0.04356 D71 0.07383 -0.00002 0.00135 -0.00288 -0.00152 0.07231 D72 -3.12801 -0.00013 -0.00063 -0.00209 -0.00272 -3.13073 D73 -3.06639 -0.00004 0.00135 -0.00325 -0.00189 -3.06828 D74 0.01496 -0.00014 -0.00063 -0.00246 -0.00309 0.01187 D75 0.00106 0.00025 0.00569 -0.00199 0.00370 0.00476 D76 3.12811 0.00019 0.00332 -0.00019 0.00313 3.13124 D77 -3.11843 0.00004 0.00071 0.00019 0.00090 -3.11753 D78 0.00861 -0.00003 -0.00166 0.00199 0.00033 0.00895 D79 -2.97327 -0.00005 -0.00124 0.00038 -0.00086 -2.97413 D80 0.16553 -0.00003 -0.00089 0.00017 -0.00072 0.16481 D81 0.18363 0.00002 0.00125 -0.00153 -0.00028 0.18335 D82 -2.96075 0.00003 0.00160 -0.00173 -0.00013 -2.96089 D83 -3.13912 0.00001 0.00015 0.00010 0.00025 -3.13887 D84 0.01565 0.00002 -0.00001 0.00053 0.00053 0.01618 D85 0.00526 -0.00000 -0.00019 0.00031 0.00011 0.00537 D86 -3.12315 0.00000 -0.00035 0.00073 0.00038 -3.12276 D87 3.13931 -0.00001 -0.00019 -0.00008 -0.00028 3.13904 D88 0.00035 -0.00002 -0.00003 -0.00053 -0.00056 -0.00021 D89 -0.00501 -0.00000 0.00014 -0.00028 -0.00014 -0.00514 D90 3.13922 -0.00001 0.00030 -0.00073 -0.00042 3.13880 D91 -0.00191 0.00000 0.00012 -0.00014 -0.00003 -0.00193 D92 -3.13886 0.00000 -0.00003 0.00006 0.00003 -3.13883 D93 3.12676 -0.00000 0.00027 -0.00057 -0.00029 3.12647 D94 -0.01019 -0.00000 0.00013 -0.00037 -0.00024 -0.01043 D95 -0.00176 -0.00000 0.00001 -0.00005 -0.00004 -0.00180 D96 -3.14129 -0.00000 -0.00013 0.00017 0.00004 -3.14126 D97 3.13522 0.00000 0.00015 -0.00024 -0.00009 3.13513 D98 -0.00432 0.00000 0.00001 -0.00003 -0.00002 -0.00433 D99 0.00201 -0.00000 -0.00005 0.00007 0.00001 0.00202 D100 -3.14143 0.00000 -0.00012 0.00024 0.00012 -3.14131 D101 3.14154 -0.00000 0.00008 -0.00014 -0.00006 3.14148 D102 -0.00189 0.00000 0.00002 0.00003 0.00005 -0.00185 D103 0.00140 0.00000 -0.00002 0.00010 0.00007 0.00148 D104 3.14033 0.00001 -0.00018 0.00055 0.00036 3.14069 D105 -3.13833 0.00000 0.00004 -0.00008 -0.00003 -3.13837 D106 0.00059 0.00001 -0.00012 0.00037 0.00025 0.00085 Item Value Threshold Converged? Maximum Force 0.001192 0.000002 NO RMS Force 0.000235 0.000001 NO Maximum Displacement 0.056400 0.000006 NO RMS Displacement 0.011310 0.000004 NO Predicted change in Energy=-4.041084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181501 5.328204 7.764291 2 9 0 -0.102889 7.417678 1.287251 3 9 0 3.002428 10.129115 4.852446 4 8 0 2.685422 5.901154 5.072575 5 1 0 1.735005 5.730217 5.022946 6 7 0 4.839599 6.198222 1.547596 7 7 0 4.817912 8.208361 2.586080 8 7 0 4.679833 7.206989 3.483121 9 7 0 1.871775 7.710717 8.778756 10 7 0 -0.075521 9.147305 15.985790 11 6 0 4.913274 7.551706 1.444648 12 6 0 4.683675 6.020524 2.846664 13 6 0 4.401787 7.487773 4.866619 14 6 0 2.895953 7.292090 5.171592 15 6 0 2.052910 8.086367 4.121574 16 6 0 1.293666 7.387449 3.179540 17 6 0 0.623082 8.101634 2.195374 18 6 0 0.637100 9.499725 2.163427 19 6 0 1.423987 10.174048 3.077820 20 6 0 2.133063 9.474990 4.016651 21 6 0 2.539309 7.822690 6.500700 22 6 0 2.187513 7.100313 7.626553 23 6 0 1.763273 5.488541 9.391604 24 6 0 1.642373 6.834993 9.765991 25 6 0 1.278436 7.313101 11.106803 26 6 0 1.225601 6.444363 12.205828 27 6 0 0.876434 6.917020 13.462055 28 6 0 0.576442 8.275619 13.632609 29 6 0 0.630469 9.154460 12.541034 30 6 0 0.980328 8.671329 11.289966 31 6 0 0.216322 8.767492 14.926179 32 1 0 5.048675 8.068299 0.504214 33 1 0 4.571128 5.081636 3.367665 34 1 0 1.258649 6.304825 3.154612 35 1 0 -0.010700 10.008575 1.449331 36 1 0 2.550542 8.900194 6.625094 37 1 0 1.605901 4.611881 10.006408 38 1 0 1.468758 5.392897 12.093258 39 1 0 0.838663 6.243437 14.311677 40 1 0 0.397314 10.204980 12.680037 41 1 0 1.024906 9.340676 10.437593 42 1 0 4.699277 8.515677 5.061737 43 1 0 4.971822 6.808731 5.505287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.178885 0.000000 3 F 5.674638 5.450275 0.000000 4 O 2.797775 4.939960 4.245540 0.000000 5 H 2.806412 4.492304 4.581019 0.966941 0.000000 6 N 6.816869 5.097356 5.454278 4.141763 4.683544 7 N 6.485356 5.150380 3.481622 4.006667 4.645840 8 N 5.300935 5.266940 3.636971 2.865177 3.636471 9 N 2.607957 7.752924 4.747941 4.203846 4.248200 10 N 9.341988 14.799980 11.592630 11.715741 11.624907 11 C 7.234945 5.020421 4.680541 4.566126 5.120882 12 C 5.560866 5.224462 4.871373 2.993651 3.676293 13 C 4.241452 5.754033 2.989163 2.346420 3.197682 14 C 3.330072 4.908862 2.856904 1.410260 1.951754 15 C 4.570928 3.623258 2.368244 2.465692 2.542632 16 C 5.103791 2.352029 3.638024 2.780223 2.517805 17 C 6.413534 1.348894 4.102682 4.168171 3.854239 18 C 7.152373 2.377012 3.636170 5.060483 4.857101 19 C 6.783734 3.624232 2.375457 4.881383 4.860852 20 C 5.589542 4.084316 1.371944 3.767278 3.898000 21 C 2.819069 5.858780 2.872424 2.398582 2.684978 22 C 1.777464 6.747845 4.187291 2.865083 2.976692 23 C 1.687831 8.537252 6.608661 4.435609 4.375430 24 C 2.562787 8.676088 6.069919 4.897771 4.870892 25 C 3.990956 9.916784 7.072416 6.354928 6.302959 26 C 4.678334 11.042081 8.414674 7.301332 7.236249 27 C 6.057397 12.224386 9.432008 8.642211 8.565292 28 C 6.760224 12.393766 9.295812 9.130174 9.052494 29 C 6.313732 11.410603 8.104969 8.401471 8.334692 30 C 5.004967 10.139000 6.903311 7.016921 6.963851 31 C 8.184331 13.709276 10.540233 10.554898 10.469263 32 H 8.272697 5.251196 5.228882 5.581344 6.071735 33 H 5.010132 5.624202 5.490213 2.670994 3.347267 34 H 4.801519 2.565008 4.533057 2.424297 2.011905 35 H 8.160290 2.597598 4.546940 6.104743 5.841451 36 H 3.767370 6.142566 2.203799 3.379756 3.644274 37 H 2.423122 9.317519 7.678117 5.212513 5.109035 38 H 4.387727 11.105837 8.787108 7.143430 7.083360 39 H 6.746046 13.111104 10.452628 9.428079 9.345981 40 H 7.150583 11.739456 8.250064 9.035034 8.969056 41 H 4.958245 9.417994 5.977132 6.585670 6.546607 42 H 4.878830 6.205896 2.350804 3.300221 4.067825 43 H 3.883420 6.626865 3.915312 2.497711 3.445697 6 7 8 9 10 6 N 0.000000 7 N 2.262648 0.000000 8 N 2.188468 1.351479 0.000000 9 N 7.961488 6.875799 6.015204 0.000000 10 N 15.534379 14.296137 13.516470 7.602440 0.000000 11 C 1.359391 1.320287 2.080553 7.941357 15.455706 12 C 1.320404 2.207387 1.346399 6.778883 14.320033 13 C 3.587553 2.427605 1.438824 4.664277 12.101087 14 C 4.255309 3.349381 2.457723 3.773039 11.367425 15 C 4.237463 3.165101 2.842825 4.675817 12.100224 16 C 4.080581 3.666934 3.404534 5.638256 12.998916 17 C 4.671361 4.214338 4.349243 6.712151 13.847637 18 C 5.379606 4.396071 4.831347 6.963301 13.845207 19 C 5.460328 3.952779 4.423601 6.226491 13.035276 20 C 4.915158 3.295345 3.451742 5.085133 12.175611 21 C 5.697672 4.545880 3.750562 2.376484 9.927682 22 C 6.693358 5.792508 4.836431 1.341587 8.898783 23 C 8.455524 7.939988 6.809520 2.307688 7.762152 24 C 8.841366 7.970026 6.988490 1.339459 6.854476 25 C 10.261738 9.269957 8.348729 2.435149 5.385353 26 C 11.256974 10.419018 9.412700 3.710258 4.825653 27 C 12.576871 11.640002 10.683120 4.853241 3.499947 28 C 12.982204 11.833022 10.999632 5.055383 2.592750 29 C 12.137206 10.841166 10.111170 4.216630 3.516365 30 C 10.766801 9.523604 8.762275 2.832601 4.836541 31 C 14.386185 13.182007 12.381505 6.453534 1.162844 32 H 2.151639 2.099294 3.122785 8.870660 16.343220 33 H 2.152091 3.232366 2.131261 6.593821 14.047708 34 H 3.926457 4.076154 3.553353 5.829533 13.209801 35 H 6.168779 5.277164 5.829776 7.908498 14.562096 36 H 6.190429 4.683293 4.156057 2.552223 9.725220 37 H 9.193735 8.849460 7.664001 3.343740 7.690921 38 H 11.100545 10.465663 9.366770 4.064558 5.624250 39 H 13.376520 12.537343 11.529988 5.816652 3.474311 40 H 12.638008 11.198935 10.578808 4.859565 3.502892 41 H 10.171477 8.792912 8.140995 2.475014 5.659578 42 H 4.211825 2.497478 2.050627 4.739088 11.938701 43 H 4.006684 3.241053 2.081591 4.597768 11.865309 11 12 13 14 15 11 C 0.000000 12 C 2.088752 0.000000 13 C 3.460577 2.512469 0.000000 14 C 4.245833 3.196580 1.548818 0.000000 15 C 3.953920 3.579669 2.535870 1.563373 0.000000 16 C 4.017262 3.670348 3.537898 2.558259 1.397271 17 C 4.389962 4.609080 4.668083 3.831342 2.398935 18 C 4.753639 5.380188 5.052531 4.361780 2.799364 19 C 4.660371 5.284957 4.391261 3.854380 2.417308 20 C 4.247799 4.450599 3.133463 2.584752 1.394886 21 C 5.592210 4.604138 2.500243 1.474876 2.442612 22 C 6.771225 5.499465 3.559547 2.562323 3.643529 23 C 8.793934 7.186654 5.606619 4.726972 5.882670 24 C 8.969795 7.601971 5.660772 4.784235 5.796026 25 C 10.325997 9.027530 6.980381 6.151709 7.070443 26 C 11.429267 9.986584 8.064790 7.279367 8.290704 27 C 12.693187 11.313060 9.307814 8.541131 9.486625 28 C 12.956797 11.759738 9.596695 8.828152 9.626815 29 C 12.001709 10.964982 8.711907 7.931551 8.605316 30 C 10.660766 9.593274 7.373370 6.557928 7.271758 31 C 14.327986 13.168818 10.970440 10.222974 10.980732 32 H 1.081488 3.132680 4.448152 5.198185 4.696832 33 H 3.149017 1.079639 2.839901 3.308545 3.992269 34 H 4.223147 3.450574 3.769570 2.779149 2.177099 35 H 5.502885 6.316189 6.123916 5.448224 3.885132 36 H 5.851320 5.207618 2.917923 2.194988 2.679097 37 H 9.637688 7.919526 6.519598 5.676548 6.848586 38 H 11.398160 9.809644 8.075610 7.318011 8.434676 39 H 13.560032 12.094640 10.171202 9.427262 10.426360 40 H 12.396279 11.514243 9.190676 8.432370 8.970886 41 H 9.959563 9.057164 6.772912 5.952167 6.520903 42 H 3.749449 3.336552 1.087730 2.182020 2.841034 43 H 4.128466 2.787934 1.092673 2.157364 3.473768 16 17 18 19 20 16 C 0.000000 17 C 1.388643 0.000000 18 C 2.434189 1.398526 0.000000 19 C 2.791499 2.390619 1.382033 0.000000 20 C 2.400660 2.735544 2.381797 1.368530 0.000000 21 C 3.573677 4.720760 5.024220 4.299877 3.010919 22 C 4.545034 5.740018 6.164958 5.542725 4.321279 23 C 6.512766 7.740415 8.342926 7.869750 6.702137 24 C 6.618772 7.743228 8.118519 7.478544 6.345492 25 C 7.927626 8.970220 9.229118 8.524715 7.461528 26 C 9.075677 10.164584 10.513391 9.862578 8.778998 27 C 10.301723 11.331620 11.592526 10.896807 9.866002 28 C 10.515223 11.438654 11.534482 10.757600 9.814694 29 C 9.549854 10.399095 10.383351 9.551003 8.661733 30 C 8.217393 9.119418 9.170484 8.360284 7.407819 31 C 11.876393 12.754694 12.790664 11.992518 11.099200 32 H 4.660581 4.737828 4.925846 4.918942 4.776692 33 H 4.011723 5.107027 6.037075 5.993427 5.066251 34 H 1.083477 2.133684 3.402375 3.873515 3.399655 35 H 3.400779 2.143521 1.090186 2.176622 3.386970 36 H 3.967364 4.896450 4.891541 3.933826 2.703452 37 H 7.376136 8.611420 9.292037 8.886851 7.733363 38 H 9.135823 10.296628 10.777720 10.204878 9.073939 39 H 11.200012 12.259860 12.578713 11.916034 10.867657 40 H 9.949943 10.695943 10.542959 9.656997 8.865662 41 H 7.521081 8.344511 8.284777 7.417550 6.517250 42 H 4.051388 5.000284 5.086239 4.172966 2.932224 43 H 4.390085 5.615930 6.099122 5.459404 4.169356 21 22 23 24 25 21 C 0.000000 22 C 1.383161 0.000000 23 C 3.795762 2.427590 0.000000 24 C 3.527345 2.223683 1.402753 0.000000 25 C 4.802672 3.603309 2.550685 1.469290 0.000000 26 C 6.014490 4.724965 3.020354 2.505812 1.401911 27 C 7.214281 5.983779 4.404044 3.775484 2.421921 28 C 7.410946 6.328476 5.211765 4.261731 2.792657 29 C 6.473245 5.549416 4.963981 3.755627 2.422288 30 C 5.107610 4.164851 3.787733 2.476476 1.402569 31 C 8.790768 7.742714 6.616350 5.691723 4.222674 32 H 6.505005 7.736341 9.820118 9.945072 11.278294 33 H 4.632232 5.281553 6.658638 7.251927 8.701466 34 H 3.891056 4.636146 6.310392 6.643693 8.015881 35 H 6.066051 7.172741 9.308995 9.053790 10.109115 36 H 1.084719 2.091479 4.462371 3.867178 4.921670 37 H 4.844639 3.492029 1.082257 2.236371 2.935079 38 H 6.190854 4.835631 2.719342 2.743347 2.167141 39 H 8.148472 6.873464 5.062794 4.653939 3.407169 40 H 6.960435 6.195278 5.909690 4.625867 3.407991 41 H 4.482948 3.777940 4.059338 2.666601 2.150158 42 H 2.686318 3.858821 6.044123 5.856566 7.049196 43 H 2.817105 3.512431 5.209717 5.407358 6.728482 26 27 28 29 30 26 C 0.000000 27 C 1.386878 0.000000 28 C 2.410521 1.401740 0.000000 29 C 2.794847 2.432060 1.402433 0.000000 30 C 2.420400 2.793987 2.409914 1.385996 0.000000 31 C 3.716972 2.450235 1.430017 2.451567 3.716853 32 H 12.416957 13.661577 13.870783 12.867996 11.543290 33 H 9.547915 10.904866 11.468571 10.782735 9.409708 34 H 9.052352 10.332679 10.683533 9.829544 8.477134 35 H 11.398871 12.435846 12.319909 11.143001 9.980404 36 H 6.239484 7.312979 7.307013 6.224924 4.927372 37 H 2.887917 4.217498 5.256624 5.292524 4.303252 38 H 1.085071 2.132465 3.387613 3.879767 3.410566 39 H 2.150510 1.084895 2.158624 3.413587 3.878848 40 H 3.879842 3.413472 2.159147 1.085024 2.150416 41 H 3.399347 3.878598 3.397587 2.148189 1.084690 42 H 8.209433 9.366706 9.513950 8.538332 7.255732 43 H 7.685322 8.949530 9.355453 8.593691 7.270751 31 32 33 34 35 31 C 0.000000 32 H 15.226082 0.000000 33 H 12.889884 4.165041 0.000000 34 H 12.071494 4.949621 3.537527 0.000000 35 H 13.535777 5.500472 6.996276 4.270479 0.000000 36 H 8.624048 6.663174 5.410637 4.522076 5.880220 37 H 6.588184 10.681348 7.286024 7.066382 10.245060 38 H 4.580603 12.420931 9.265935 8.987500 11.695575 39 H 2.671286 14.549926 11.621207 11.165136 13.428985 40 H 2.672880 13.207998 11.418828 10.328932 11.239831 41 H 4.596711 10.792668 8.983262 7.893849 9.072344 42 H 10.838243 4.592738 3.831311 4.512528 6.120629 43 H 10.733347 5.157824 2.777200 4.423488 7.177416 36 37 38 39 40 36 H 0.000000 37 H 5.542135 0.000000 38 H 6.585758 2.232429 0.000000 39 H 8.310984 4.667544 2.458012 0.000000 40 H 6.557530 6.315990 4.964721 4.307071 0.000000 41 H 4.129981 4.783825 4.303858 4.963477 2.483837 42 H 2.684958 7.018431 8.344477 10.277587 8.910618 43 H 3.389805 6.034539 7.594564 9.744489 9.161750 41 42 43 41 H 0.000000 42 H 6.563647 0.000000 43 H 6.805625 1.784568 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3392025 0.0578764 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 2815.4946222717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4498267708 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.012631 -0.006279 0.002804 Rot= 1.000000 0.000070 -0.000033 -0.000469 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1353. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2383 2251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 938. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3177 1048. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58680016 A.U. after 10 cycles NFock= 10 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 0.000226728 -0.000259107 -0.000218118 2 9 0.000142658 0.000145788 0.000226150 3 9 -0.000091660 0.000111875 -0.000050592 4 8 -0.000033475 -0.000521257 0.000253089 5 1 0.000028365 0.000006876 -0.000051886 6 7 -0.000038637 -0.000247568 0.000220139 7 7 0.000043740 0.000313893 0.000042112 8 7 0.000006009 -0.000044798 -0.000031526 9 7 0.000037737 0.000012443 -0.000096374 10 7 -0.000039291 0.000683592 -0.000241496 11 6 -0.000050501 -0.000143918 0.000413230 12 6 0.000016350 -0.000053281 -0.000491797 13 6 0.000173942 0.000054060 -0.000137125 14 6 0.000242383 0.000658742 -0.000313964 15 6 -0.000197856 -0.000451496 -0.000068093 16 6 -0.000010107 0.000131674 0.000102685 17 6 -0.000120100 -0.000389432 -0.000194630 18 6 0.000066747 0.000539060 0.000024218 19 6 0.000058767 -0.000654201 0.000034160 20 6 -0.000172375 0.000661020 0.000004514 21 6 -0.000102072 0.000005394 0.000216656 22 6 -0.000157911 0.000251760 0.000108699 23 6 -0.000199901 0.000116383 0.000164217 24 6 0.000173373 -0.000164089 -0.000169400 25 6 0.000053157 -0.000042395 -0.000006237 26 6 -0.000067324 0.000067855 0.000148161 27 6 0.000042081 -0.000177090 0.000032224 28 6 -0.000095040 0.000944400 -0.000228816 29 6 0.000091196 -0.000178748 -0.000233555 30 6 -0.000078536 0.000241426 0.000091571 31 6 0.000102403 -0.001503339 0.000482009 32 1 -0.000010994 -0.000009796 0.000066061 33 1 0.000006103 -0.000006476 -0.000035007 34 1 0.000016145 -0.000008643 -0.000101511 35 1 0.000016051 0.000002197 0.000021857 36 1 -0.000014516 -0.000029293 0.000031796 37 1 -0.000031909 0.000041624 -0.000012021 38 1 -0.000006033 0.000008084 0.000026888 39 1 -0.000000390 -0.000003928 0.000006395 40 1 -0.000000092 0.000017201 -0.000011765 41 1 0.000006890 -0.000028635 0.000004074 42 1 0.000002632 -0.000084600 0.000050106 43 1 -0.000034735 -0.000013258 -0.000077101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001503339 RMS 0.000252013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001595205 RMS 0.000157074 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 1 3 2 4 5 6 DE= -1.76D-05 DEPred=-4.04D-05 R= 4.35D-01 Trust test= 4.35D-01 RLast= 5.06D-02 DXMaxT set to 3.36D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00262 0.00886 0.01138 0.01161 0.01193 Eigenvalues --- 0.01279 0.01435 0.01574 0.01683 0.01701 Eigenvalues --- 0.01778 0.01795 0.01827 0.02019 0.02042 Eigenvalues --- 0.02062 0.02064 0.02086 0.02119 0.02125 Eigenvalues --- 0.02132 0.02166 0.02166 0.02178 0.02192 Eigenvalues --- 0.02197 0.02200 0.02241 0.02251 0.02268 Eigenvalues --- 0.02327 0.02443 0.02479 0.02513 0.02568 Eigenvalues --- 0.03030 0.04372 0.05482 0.06363 0.06802 Eigenvalues --- 0.07063 0.07816 0.09208 0.12252 0.12891 Eigenvalues --- 0.15617 0.15985 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16017 0.16054 Eigenvalues --- 0.16217 0.17082 0.19582 0.21814 0.22065 Eigenvalues --- 0.22303 0.22991 0.23399 0.23500 0.23615 Eigenvalues --- 0.23717 0.23954 0.24396 0.24871 0.24943 Eigenvalues --- 0.24962 0.24995 0.24997 0.25494 0.25813 Eigenvalues --- 0.27017 0.27593 0.28004 0.29463 0.34232 Eigenvalues --- 0.34365 0.34475 0.34892 0.35048 0.35203 Eigenvalues --- 0.35277 0.35307 0.35347 0.35383 0.35531 Eigenvalues --- 0.35732 0.35778 0.35851 0.35945 0.37229 Eigenvalues --- 0.40124 0.40990 0.41546 0.42302 0.42774 Eigenvalues --- 0.43510 0.43633 0.44242 0.45325 0.45440 Eigenvalues --- 0.45891 0.46517 0.46616 0.46663 0.48019 Eigenvalues --- 0.48537 0.49684 0.51196 0.51815 0.52188 Eigenvalues --- 0.53308 0.53894 0.54310 0.55829 0.56496 Eigenvalues --- 0.59623 0.63790 1.26125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.59865820D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.73962 0.15139 0.10899 Iteration 1 RMS(Cart)= 0.00526842 RMS(Int)= 0.00003719 Iteration 2 RMS(Cart)= 0.00003929 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35892 0.00019 -0.00026 0.00095 0.00069 3.35961 R2 3.18954 0.00016 -0.00030 0.00097 0.00067 3.19021 R3 2.54904 -0.00030 0.00024 -0.00091 -0.00066 2.54838 R4 2.59260 -0.00004 -0.00037 0.00091 0.00054 2.59314 R5 1.82725 -0.00003 -0.00035 0.00085 0.00050 1.82775 R6 2.66501 0.00049 -0.00006 0.00077 0.00070 2.66571 R7 2.56888 0.00007 0.00014 -0.00028 -0.00014 2.56874 R8 2.49520 -0.00048 -0.00003 -0.00023 -0.00027 2.49494 R9 2.55393 -0.00014 -0.00020 0.00049 0.00028 2.55421 R10 2.49498 -0.00009 -0.00004 0.00002 -0.00002 2.49496 R11 2.54433 0.00022 -0.00006 0.00034 0.00028 2.54461 R12 2.71898 -0.00015 0.00014 -0.00053 -0.00039 2.71860 R13 2.53523 -0.00018 -0.00003 -0.00015 -0.00018 2.53505 R14 2.53121 -0.00004 0.00027 -0.00074 -0.00047 2.53074 R15 2.19746 0.00001 0.00006 -0.00015 -0.00009 2.19737 R16 2.04372 -0.00006 -0.00011 0.00020 0.00009 2.04381 R17 2.04022 -0.00001 -0.00011 0.00025 0.00014 2.04036 R18 2.92684 0.00008 0.00001 0.00012 0.00013 2.92698 R19 2.05551 -0.00007 -0.00012 0.00020 0.00008 2.05559 R20 2.06485 -0.00005 -0.00013 0.00024 0.00011 2.06496 R21 2.95435 0.00020 0.00115 -0.00220 -0.00105 2.95330 R22 2.78711 0.00011 -0.00046 0.00124 0.00079 2.78790 R23 2.64046 -0.00000 -0.00004 0.00007 0.00004 2.64050 R24 2.63595 0.00045 0.00028 0.00004 0.00031 2.63627 R25 2.62415 0.00001 -0.00007 0.00018 0.00012 2.62427 R26 2.04747 0.00001 -0.00010 0.00028 0.00018 2.04766 R27 2.64283 0.00019 0.00016 -0.00016 -0.00000 2.64283 R28 2.61166 -0.00032 0.00013 -0.00072 -0.00059 2.61107 R29 2.06015 -0.00002 -0.00003 0.00004 0.00001 2.06017 R30 2.58615 -0.00036 0.00009 -0.00062 -0.00053 2.58562 R31 2.61380 -0.00016 0.00015 -0.00067 -0.00052 2.61327 R32 2.04982 -0.00003 -0.00002 -0.00006 -0.00008 2.04974 R33 2.65082 -0.00011 0.00000 -0.00013 -0.00013 2.65069 R34 2.04517 -0.00004 -0.00004 0.00003 -0.00001 2.04516 R35 2.77656 0.00007 0.00006 -0.00005 0.00001 2.77657 R36 2.64923 0.00007 0.00010 -0.00018 -0.00008 2.64915 R37 2.65047 0.00011 0.00001 0.00013 0.00014 2.65062 R38 2.62082 -0.00015 0.00002 -0.00023 -0.00021 2.62061 R39 2.05049 -0.00001 -0.00013 0.00031 0.00018 2.05067 R40 2.64891 0.00005 0.00004 0.00001 0.00004 2.64895 R41 2.05015 0.00001 -0.00008 0.00022 0.00013 2.05029 R42 2.65021 0.00009 0.00006 -0.00006 -0.00000 2.65021 R43 2.70234 -0.00008 -0.00009 0.00011 0.00002 2.70236 R44 2.61915 -0.00013 -0.00001 -0.00014 -0.00015 2.61900 R45 2.05040 0.00002 -0.00008 0.00023 0.00015 2.05055 R46 2.04977 -0.00002 -0.00006 0.00011 0.00005 2.04982 A1 1.55164 -0.00016 0.00001 -0.00042 -0.00041 1.55123 A2 1.90149 0.00000 0.00071 -0.00173 -0.00102 1.90047 A3 1.78739 -0.00016 -0.00068 0.00152 0.00084 1.78823 A4 1.78513 -0.00034 -0.00078 0.00152 0.00074 1.78587 A5 1.91652 0.00015 0.00047 -0.00094 -0.00048 1.91604 A6 2.10991 -0.00016 -0.00001 -0.00035 -0.00036 2.10955 A7 2.24856 0.00002 -0.00047 0.00136 0.00089 2.24945 A8 1.95610 -0.00008 -0.00015 0.00001 -0.00013 1.95596 A9 2.01065 0.00032 0.00087 -0.00176 -0.00089 2.00976 A10 2.15105 -0.00014 -0.00041 0.00088 0.00047 2.15152 A11 2.12145 -0.00019 -0.00046 0.00086 0.00041 2.12186 A12 1.92497 0.00003 0.00012 -0.00033 -0.00021 1.92476 A13 2.21945 -0.00005 0.00001 -0.00008 -0.00007 2.21938 A14 2.13876 0.00002 -0.00013 0.00041 0.00028 2.13904 A15 1.93110 -0.00005 0.00006 -0.00028 -0.00022 1.93088 A16 1.87973 0.00008 0.00017 0.00010 0.00027 1.88000 A17 1.91765 -0.00005 -0.00023 0.00014 -0.00008 1.91756 A18 1.92834 0.00005 0.00050 -0.00097 -0.00047 1.92787 A19 1.88978 -0.00002 -0.00021 0.00032 0.00011 1.88989 A20 1.91744 -0.00001 -0.00030 0.00070 0.00040 1.91784 A21 1.82960 -0.00021 -0.00038 0.00015 -0.00023 1.82938 A22 1.95350 0.00008 0.00027 -0.00073 -0.00046 1.95304 A23 1.96276 -0.00008 0.00009 -0.00205 -0.00196 1.96080 A24 1.90481 0.00024 0.00024 0.00068 0.00092 1.90574 A25 1.94668 0.00012 -0.00028 0.00136 0.00108 1.94776 A26 1.86720 -0.00014 0.00006 0.00066 0.00071 1.86791 A27 2.08484 0.00002 -0.00064 0.00101 0.00037 2.08520 A28 2.12387 0.00012 0.00075 -0.00092 -0.00017 2.12370 A29 2.06970 -0.00014 -0.00003 -0.00025 -0.00028 2.06943 A30 2.07483 0.00007 0.00020 -0.00019 0.00001 2.07484 A31 2.13280 0.00004 -0.00026 0.00058 0.00033 2.13313 A32 2.07372 -0.00011 0.00014 -0.00065 -0.00051 2.07321 A33 2.06719 -0.00001 -0.00010 0.00021 0.00011 2.06730 A34 2.09083 0.00002 0.00025 -0.00059 -0.00034 2.09048 A35 2.12409 -0.00001 -0.00017 0.00047 0.00029 2.12439 A36 2.06959 -0.00015 0.00006 -0.00061 -0.00055 2.06903 A37 2.06646 0.00009 -0.00010 0.00056 0.00045 2.06692 A38 2.14595 0.00006 0.00005 0.00004 0.00009 2.14605 A39 2.09400 0.00036 0.00003 0.00075 0.00078 2.09478 A40 2.05470 0.00024 0.00050 -0.00036 0.00014 2.05483 A41 2.09752 -0.00012 -0.00042 0.00043 0.00000 2.09752 A42 2.12980 -0.00012 -0.00013 0.00001 -0.00012 2.12968 A43 2.22325 -0.00024 0.00005 -0.00136 -0.00131 2.22194 A44 2.04677 0.00016 0.00007 0.00072 0.00078 2.04756 A45 2.01316 0.00008 -0.00012 0.00064 0.00052 2.01369 A46 1.96738 0.00013 0.00014 0.00010 0.00024 1.96761 A47 2.19522 -0.00016 -0.00009 -0.00048 -0.00057 2.19465 A48 2.11917 0.00003 -0.00007 0.00036 0.00029 2.11947 A49 1.94966 0.00002 0.00011 -0.00017 -0.00006 1.94960 A50 2.10225 0.00001 -0.00034 0.00085 0.00051 2.10277 A51 2.23112 -0.00003 0.00024 -0.00066 -0.00042 2.23069 A52 1.99992 0.00009 -0.00012 0.00050 0.00038 2.00030 A53 2.09702 -0.00005 0.00008 -0.00035 -0.00027 2.09675 A54 2.18615 -0.00004 0.00003 -0.00015 -0.00012 2.18602 A55 2.12127 -0.00000 -0.00016 0.00037 0.00021 2.12147 A56 2.07937 0.00002 0.00006 -0.00010 -0.00005 2.07932 A57 2.08255 -0.00001 0.00011 -0.00027 -0.00016 2.08238 A58 2.10411 0.00005 -0.00005 0.00019 0.00014 2.10426 A59 2.10681 -0.00000 0.00013 -0.00027 -0.00015 2.10666 A60 2.07218 -0.00005 -0.00008 0.00008 0.00000 2.07218 A61 2.08795 -0.00004 -0.00015 0.00030 0.00015 2.08810 A62 2.10195 0.00002 -0.00008 0.00022 0.00013 2.10209 A63 2.09327 0.00002 0.00023 -0.00052 -0.00029 2.09299 A64 2.09951 0.00000 0.00026 -0.00063 -0.00036 2.09914 A65 2.09132 -0.00035 -0.00019 -0.00003 -0.00022 2.09110 A66 2.09236 0.00035 -0.00007 0.00066 0.00059 2.09294 A67 2.08732 0.00004 -0.00018 0.00050 0.00032 2.08763 A68 2.09293 -0.00001 0.00025 -0.00059 -0.00034 2.09259 A69 2.10293 -0.00004 -0.00007 0.00009 0.00002 2.10296 A70 2.10492 -0.00005 0.00001 -0.00010 -0.00009 2.10483 A71 2.07856 0.00000 0.00019 -0.00048 -0.00029 2.07827 A72 2.09970 0.00005 -0.00020 0.00058 0.00037 2.10008 A73 3.12304 0.00160 0.00612 0.01753 0.02365 3.14670 A74 3.14017 0.00008 0.00045 -0.00002 0.00043 3.14060 D1 -0.00895 0.00009 0.00077 0.00260 0.00338 -0.00558 D2 3.07579 0.00006 0.00044 0.00225 0.00269 3.07849 D3 0.00233 -0.00010 -0.00092 -0.00253 -0.00345 -0.00112 D4 3.12624 -0.00004 -0.00007 -0.00151 -0.00157 3.12467 D5 -2.88664 -0.00005 -0.00201 0.00515 0.00314 -2.88350 D6 -0.82410 0.00016 -0.00181 0.00568 0.00387 -0.82023 D7 1.27851 -0.00002 -0.00148 0.00455 0.00307 1.28158 D8 0.00368 0.00000 -0.00003 0.00085 0.00083 0.00451 D9 3.13637 0.00000 0.00019 -0.00057 -0.00038 3.13599 D10 -0.01120 0.00000 -0.00003 -0.00040 -0.00043 -0.01163 D11 3.12972 0.00000 0.00058 -0.00149 -0.00091 3.12881 D12 -0.01192 0.00000 -0.00009 0.00061 0.00052 -0.01140 D13 -3.02788 -0.00000 0.00003 0.00007 0.00010 -3.02778 D14 0.00509 -0.00000 0.00007 -0.00092 -0.00084 0.00424 D15 -3.12777 -0.00000 -0.00014 0.00048 0.00034 -3.12743 D16 0.01533 0.00000 0.00009 -0.00014 -0.00006 0.01527 D17 -3.12562 0.00000 -0.00049 0.00088 0.00040 -3.12523 D18 3.01844 -0.00001 0.00000 0.00027 0.00027 3.01872 D19 -0.12251 -0.00001 -0.00057 0.00130 0.00072 -0.12179 D20 1.74937 0.00009 0.00058 -0.00027 0.00030 1.74967 D21 -0.35989 0.00001 -0.00018 0.00102 0.00084 -0.35905 D22 -2.44803 -0.00000 0.00021 0.00004 0.00024 -2.44779 D23 -1.24030 0.00008 0.00064 -0.00071 -0.00007 -1.24037 D24 2.93362 -0.00001 -0.00011 0.00059 0.00047 2.93409 D25 0.84548 -0.00001 0.00028 -0.00040 -0.00012 0.84536 D26 0.01329 -0.00005 -0.00039 -0.00192 -0.00231 0.01098 D27 -3.07426 -0.00002 -0.00008 -0.00155 -0.00163 -3.07589 D28 -0.01172 -0.00003 -0.00032 -0.00005 -0.00037 -0.01209 D29 -3.13905 0.00001 0.00028 0.00001 0.00030 -3.13875 D30 1.20761 0.00001 0.00026 0.00261 0.00287 1.21049 D31 -0.88767 -0.00009 0.00003 0.00304 0.00307 -0.88460 D32 -2.94700 -0.00015 -0.00002 0.00098 0.00096 -2.94604 D33 -2.99544 0.00011 0.00083 0.00193 0.00276 -2.99267 D34 1.19246 0.00000 0.00060 0.00236 0.00296 1.19543 D35 -0.86686 -0.00005 0.00055 0.00031 0.00085 -0.86601 D36 -0.89487 0.00012 0.00064 0.00240 0.00304 -0.89183 D37 -2.99015 0.00001 0.00041 0.00283 0.00324 -2.98691 D38 1.23371 -0.00004 0.00035 0.00077 0.00113 1.23483 D39 -0.07632 -0.00011 -0.00022 -0.00502 -0.00523 -0.08155 D40 -3.11156 -0.00013 -0.00109 -0.00324 -0.00432 -3.11588 D41 1.94088 -0.00017 -0.00037 -0.00484 -0.00521 1.93566 D42 -1.09436 -0.00020 -0.00124 -0.00306 -0.00430 -1.09867 D43 -2.23369 0.00003 -0.00054 -0.00244 -0.00298 -2.23667 D44 1.01426 0.00000 -0.00141 -0.00066 -0.00207 1.01219 D45 0.13294 -0.00008 -0.00034 -0.00033 -0.00067 0.13227 D46 -3.00967 -0.00007 -0.00043 0.00000 -0.00043 -3.01011 D47 -1.91680 0.00016 0.00027 -0.00008 0.00019 -1.91661 D48 1.22377 0.00017 0.00017 0.00025 0.00043 1.22419 D49 2.28459 -0.00012 0.00010 -0.00209 -0.00199 2.28260 D50 -0.85802 -0.00011 0.00000 -0.00176 -0.00176 -0.85978 D51 -3.06485 0.00000 -0.00104 0.00258 0.00154 -3.06331 D52 0.01083 -0.00005 0.00055 -0.00213 -0.00158 0.00924 D53 -0.02630 0.00004 -0.00015 0.00081 0.00066 -0.02564 D54 3.04937 -0.00001 0.00144 -0.00390 -0.00246 3.04691 D55 0.02245 -0.00002 0.00211 -0.00462 -0.00251 0.01994 D56 3.11216 -0.00002 0.00102 -0.00311 -0.00209 3.11006 D57 -3.01368 -0.00005 0.00128 -0.00293 -0.00165 -3.01533 D58 0.07603 -0.00006 0.00020 -0.00142 -0.00123 0.07480 D59 3.13700 -0.00000 0.00034 -0.00111 -0.00076 3.13623 D60 -0.05450 -0.00000 -0.00024 0.00077 0.00053 -0.05397 D61 0.05906 0.00004 -0.00117 0.00339 0.00222 0.06128 D62 -3.13243 0.00004 -0.00176 0.00527 0.00351 -3.12892 D63 -3.10499 -0.00002 -0.00003 0.00012 0.00010 -3.10489 D64 0.08735 -0.00000 -0.00014 0.00039 0.00024 0.08760 D65 0.08717 -0.00002 0.00058 -0.00180 -0.00123 0.08594 D66 -3.00367 -0.00000 0.00046 -0.00154 -0.00108 -3.00476 D67 -0.03762 0.00001 -0.00052 0.00121 0.00069 -0.03693 D68 3.05077 -0.00001 -0.00040 0.00095 0.00055 3.05132 D69 3.04490 0.00003 -0.00093 0.00191 0.00097 3.04587 D70 -0.04356 0.00003 0.00014 0.00039 0.00054 -0.04302 D71 0.07231 0.00001 0.00085 -0.00193 -0.00108 0.07123 D72 -3.13073 -0.00002 0.00050 -0.00232 -0.00183 -3.13256 D73 -3.06828 0.00000 0.00094 -0.00225 -0.00131 -3.06959 D74 0.01187 -0.00003 0.00059 -0.00265 -0.00206 0.00981 D75 0.00476 0.00009 0.00093 0.00208 0.00301 0.00777 D76 3.13124 0.00006 0.00029 0.00201 0.00230 3.13354 D77 -3.11753 0.00003 0.00000 0.00094 0.00094 -3.11659 D78 0.00895 -0.00001 -0.00064 0.00087 0.00023 0.00918 D79 -2.97413 -0.00003 -0.00019 -0.00081 -0.00100 -2.97513 D80 0.16481 -0.00002 -0.00011 -0.00069 -0.00079 0.16402 D81 0.18335 0.00001 0.00049 -0.00075 -0.00026 0.18309 D82 -2.96089 0.00002 0.00057 -0.00062 -0.00006 -2.96094 D83 -3.13887 0.00001 -0.00002 0.00025 0.00023 -3.13864 D84 0.01618 0.00001 -0.00014 0.00054 0.00040 0.01658 D85 0.00537 -0.00000 -0.00009 0.00012 0.00003 0.00540 D86 -3.12276 -0.00000 -0.00022 0.00041 0.00019 -3.12257 D87 3.13904 -0.00001 0.00001 -0.00025 -0.00024 3.13879 D88 -0.00021 -0.00001 0.00014 -0.00056 -0.00043 -0.00063 D89 -0.00514 0.00000 0.00008 -0.00012 -0.00004 -0.00518 D90 3.13880 0.00000 0.00021 -0.00043 -0.00022 3.13857 D91 -0.00193 0.00000 0.00005 -0.00001 0.00004 -0.00189 D92 -3.13883 -0.00000 -0.00002 -0.00000 -0.00002 -3.13885 D93 3.12647 0.00000 0.00017 -0.00029 -0.00012 3.12634 D94 -0.01043 -0.00000 0.00011 -0.00029 -0.00018 -0.01061 D95 -0.00180 -0.00000 0.00001 -0.00011 -0.00009 -0.00189 D96 -3.14126 -0.00001 -0.00005 -0.00010 -0.00015 -3.14141 D97 3.13513 0.00000 0.00007 -0.00011 -0.00004 3.13509 D98 -0.00433 -0.00000 0.00001 -0.00010 -0.00010 -0.00443 D99 0.00202 0.00000 -0.00002 0.00010 0.00008 0.00210 D100 -3.14131 -0.00000 -0.00007 0.00014 0.00006 -3.14124 D101 3.14148 0.00001 0.00004 0.00010 0.00014 -3.14156 D102 -0.00185 0.00001 -0.00001 0.00013 0.00012 -0.00172 D103 0.00148 -0.00000 -0.00003 0.00001 -0.00001 0.00146 D104 3.14069 -0.00000 -0.00016 0.00033 0.00017 3.14086 D105 -3.13837 0.00000 0.00002 -0.00002 0.00000 -3.13837 D106 0.00085 0.00000 -0.00011 0.00029 0.00019 0.00104 Item Value Threshold Converged? Maximum Force 0.001595 0.000002 NO RMS Force 0.000157 0.000001 NO Maximum Displacement 0.035414 0.000006 NO RMS Displacement 0.005267 0.000004 NO Predicted change in Energy=-2.298918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180680 5.330383 7.762366 2 9 0 -0.094538 7.411180 1.283197 3 9 0 2.993510 10.132115 4.855906 4 8 0 2.685509 5.903170 5.077733 5 1 0 1.734699 5.733522 5.026125 6 7 0 4.836037 6.201262 1.546779 7 7 0 4.817292 8.209855 2.586760 8 7 0 4.678699 7.207987 3.483394 9 7 0 1.873739 7.712120 8.780644 10 7 0 -0.075175 9.166046 15.979281 11 6 0 4.910562 7.554663 1.444327 12 6 0 4.680857 6.022074 2.845589 13 6 0 4.402460 7.488738 4.867048 14 6 0 2.896592 7.294646 5.173233 15 6 0 2.052572 8.085767 4.122441 16 6 0 1.297011 7.384700 3.179014 17 6 0 0.626966 8.096949 2.192991 18 6 0 0.638154 9.495034 2.159746 19 6 0 1.420766 10.171059 3.076075 20 6 0 2.128929 9.474748 4.017228 21 6 0 2.539770 7.826170 6.502385 22 6 0 2.187812 7.103066 7.627382 23 6 0 1.758626 5.489084 9.389220 24 6 0 1.641965 6.835196 9.765921 25 6 0 1.278944 7.311947 11.107470 26 6 0 1.222390 6.441498 12.204901 27 6 0 0.873920 6.912904 13.461671 28 6 0 0.578222 8.272145 13.634775 29 6 0 0.636086 9.152645 12.544734 30 6 0 0.985218 8.670884 11.293026 31 6 0 0.218674 8.762245 14.929188 32 1 0 5.046015 8.071997 0.504253 33 1 0 4.567310 5.082555 3.365386 34 1 0 1.266532 6.301881 3.152430 35 1 0 -0.008381 10.002285 1.443361 36 1 0 2.550863 8.903606 6.626988 37 1 0 1.597797 4.612126 10.002694 38 1 0 1.462312 5.389384 12.090538 39 1 0 0.833250 6.237912 14.310130 40 1 0 0.406294 10.203727 12.685705 41 1 0 1.032909 9.341520 10.441800 42 1 0 4.700764 8.516435 5.062237 43 1 0 4.972387 6.808771 5.504926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.175373 0.000000 3 F 5.671405 5.450117 0.000000 4 O 2.791092 4.939763 4.245944 0.000000 5 H 2.801506 4.491120 4.578340 0.967203 0.000000 6 N 6.814901 5.083694 5.458647 4.145028 4.684327 7 N 6.483053 5.144243 3.488594 4.008770 4.645977 8 N 5.298594 5.259843 3.643374 2.866578 3.636097 9 N 2.608404 7.757345 4.744874 4.200336 4.246245 10 N 9.344457 14.800501 11.579274 11.709461 11.620219 11 C 7.233070 5.009748 4.685853 4.569456 5.121712 12 C 5.559139 5.212972 4.876571 2.996334 3.676662 13 C 4.240008 5.750913 2.995447 2.346558 3.197348 14 C 3.327833 4.908444 2.856803 1.410631 1.951600 15 C 4.567013 3.623045 2.368729 2.465140 2.539831 16 C 5.099824 2.351858 3.638456 2.779926 2.515905 17 C 6.409825 1.348544 4.102871 4.167973 3.852208 18 C 7.149340 2.376473 3.636324 5.060414 4.854638 19 C 6.780188 3.623188 2.375466 4.880685 4.857261 20 C 5.586099 4.083754 1.372229 3.767044 3.894877 21 C 2.818767 5.861034 2.869522 2.397665 2.684522 22 C 1.777830 6.749277 4.183941 2.861497 2.974475 23 C 1.688185 8.534417 6.605574 4.429391 4.370003 24 C 2.562988 8.677777 6.066679 4.892521 4.867027 25 C 3.991171 9.920315 7.069309 6.349867 6.299357 26 C 4.678570 11.043469 8.412208 7.295687 7.231772 27 C 6.057562 12.227077 9.429484 8.636656 8.560976 28 C 6.760697 12.399813 9.293097 9.125551 9.049360 29 C 6.313993 11.418789 8.101536 8.397341 8.332277 30 C 5.005361 10.146399 6.899634 7.012924 6.961600 31 C 8.184771 13.716288 10.537897 10.550391 10.466239 32 H 8.270840 5.241061 5.233904 5.585025 6.072940 33 H 5.009078 5.611670 5.495139 2.673334 3.347461 34 H 4.799061 2.564584 4.533759 2.424718 2.013193 35 H 8.157726 2.597480 4.546831 6.104789 5.839252 36 H 3.767498 6.146673 2.200432 3.379487 3.643943 37 H 2.423781 9.312805 7.675137 5.206261 5.103186 38 H 4.387779 11.104506 8.785099 7.137200 7.078033 39 H 6.746287 13.112526 10.450545 9.422318 9.341294 40 H 7.151028 11.750164 8.246488 9.031659 8.967529 41 H 4.958423 9.427479 5.972538 6.582290 6.545204 42 H 4.877751 6.204648 2.359600 3.300098 4.067364 43 H 3.882692 6.622660 3.921963 2.496481 3.445001 6 7 8 9 10 6 N 0.000000 7 N 2.261937 0.000000 8 N 2.188316 1.351628 0.000000 9 N 7.961576 6.875787 6.015215 0.000000 10 N 15.530842 14.290211 13.512235 7.598193 0.000000 11 C 1.359317 1.320276 2.081283 7.941576 15.450534 12 C 1.320263 2.207259 1.346547 6.779457 14.317760 13 C 3.587446 2.427305 1.438620 4.664822 12.097285 14 C 4.255361 3.349110 2.457432 3.772788 11.362404 15 C 4.234745 3.165026 2.841729 4.676585 12.094584 16 C 4.073011 3.663881 3.399955 5.640752 12.996265 17 C 4.661276 4.210301 4.344184 6.715632 13.845496 18 C 5.370929 4.393088 4.827901 6.967191 13.841843 19 C 5.455466 3.952486 4.422650 6.228457 13.028454 20 C 4.913986 3.297497 3.453189 5.085481 12.167337 21 C 5.698350 4.546035 3.751196 2.376356 9.921933 22 C 6.693286 5.791979 4.836131 1.341492 8.895572 23 C 8.454675 7.939238 6.808835 2.307705 7.766065 24 C 8.840716 7.969488 6.987909 1.339211 6.854726 25 C 10.261254 9.269770 8.348394 2.434756 5.385709 26 C 11.256630 10.419167 9.412665 3.710023 4.832471 27 C 12.576543 11.640272 10.683137 4.852875 3.509386 28 C 12.982187 11.833522 10.999859 5.055154 2.592815 29 C 12.136938 10.841245 10.110999 4.216073 3.507446 30 C 10.766484 9.523466 8.761976 2.832095 4.830176 31 C 14.386366 13.182865 12.381992 6.453417 1.162798 32 H 2.151883 2.099560 3.123574 8.870822 16.337075 33 H 2.151987 3.232453 2.131618 6.595071 14.047701 34 H 3.915304 4.070411 3.545906 5.833890 13.211045 35 H 6.158478 5.273262 5.825681 7.913467 14.560108 36 H 6.191381 4.684168 4.157522 2.552718 9.717527 37 H 9.193152 8.849004 7.663663 3.343578 7.697832 38 H 11.100090 10.465789 9.366717 4.064452 5.634657 39 H 13.376351 12.537885 11.530253 5.816453 3.490740 40 H 12.637959 11.199157 10.578773 4.859116 3.486579 41 H 10.170860 8.792262 8.140219 2.474142 5.649986 42 H 4.211504 2.497109 2.050674 4.739784 11.933711 43 H 4.006817 3.240799 2.081398 4.598694 11.863673 11 12 13 14 15 11 C 0.000000 12 C 2.089288 0.000000 13 C 3.460857 2.512947 0.000000 14 C 4.245989 3.197024 1.548889 0.000000 15 C 3.952528 3.577298 2.536308 1.562820 0.000000 16 C 4.011954 3.663104 3.536113 2.558061 1.397291 17 C 4.382210 4.600545 4.666354 3.831023 2.399012 18 C 4.746613 5.373572 5.052198 4.361577 2.799783 19 C 4.656910 5.281609 4.392372 3.853555 2.417128 20 C 4.247827 4.450397 3.136140 2.584280 1.395052 21 C 5.592702 4.605558 2.501559 1.475292 2.443130 22 C 6.771076 5.499942 3.559895 2.561625 3.642609 23 C 8.793329 7.186280 5.607006 4.725417 5.879466 24 C 8.969408 7.601778 5.660955 4.783092 5.794945 25 C 10.325884 9.027484 6.980721 6.150793 7.070214 26 C 11.429423 9.986673 8.065584 7.278405 8.289691 27 C 12.693419 11.313158 9.308583 8.540207 9.486097 28 C 12.957275 11.760144 9.597477 8.827687 9.627718 29 C 12.001822 10.965130 8.712120 7.931021 8.606956 30 C 10.660729 9.593390 7.373480 6.557382 7.273163 31 C 14.328766 13.169395 10.971442 10.222708 10.982103 32 H 1.081536 3.133269 4.448408 5.198429 4.695974 33 H 3.149540 1.079712 2.841106 3.309524 3.989526 34 H 4.214977 3.439485 3.765978 2.779626 2.177390 35 H 5.494257 6.308508 6.123322 5.448131 3.885620 36 H 5.852162 5.209518 2.920214 2.195834 2.681401 37 H 9.637353 7.919430 6.520421 5.675075 6.844733 38 H 11.398274 9.809608 8.076544 7.316850 8.432642 39 H 13.560501 12.094890 10.172297 9.426397 10.425465 40 H 12.396554 11.514599 9.190860 8.432176 8.973599 41 H 9.959095 9.056968 6.772336 5.951538 6.523107 42 H 3.749439 3.337028 1.087770 2.181772 2.842818 43 H 4.129000 2.788540 1.092731 2.157549 3.473802 16 17 18 19 20 16 C 0.000000 17 C 1.388705 0.000000 18 C 2.434442 1.398525 0.000000 19 C 2.791005 2.389956 1.381720 0.000000 20 C 2.400623 2.735336 2.381818 1.368252 0.000000 21 C 3.575492 4.722608 5.025909 4.300032 3.010417 22 C 4.545418 5.740788 6.165873 5.542142 4.319902 23 C 6.509463 7.737398 8.340766 7.867073 6.699324 24 C 6.618783 7.744128 8.120115 7.478700 6.344434 25 C 7.928810 8.972694 9.232456 8.526308 7.461348 26 C 9.075342 10.165304 10.515253 9.863288 8.778406 27 C 10.302166 11.333406 11.595537 10.898404 9.865880 28 C 10.517944 11.443230 11.540162 10.761129 9.815710 29 C 9.554013 10.405440 10.390631 9.555543 8.663181 30 C 8.221233 9.125152 9.176954 8.364121 7.408881 31 C 11.879689 12.760096 12.797327 11.996919 11.100793 32 H 4.656367 4.730798 4.918834 4.915564 4.776829 33 H 4.003681 5.097783 6.030075 5.989768 5.065764 34 H 1.083574 2.133503 3.402426 3.873004 3.399807 35 H 3.401219 2.143809 1.090193 2.176397 3.386913 36 H 3.970862 4.900246 4.895354 3.936056 2.704640 37 H 7.371584 8.606856 9.288462 8.883194 7.730007 38 H 9.133667 10.295152 10.777579 10.204248 9.072646 39 H 11.199640 12.260654 12.580888 11.917165 10.867370 40 H 9.955776 10.704405 10.552337 9.663085 8.867998 41 H 7.526417 8.352042 8.292877 7.422430 6.518752 42 H 4.051282 5.000438 5.087918 4.176244 2.936792 43 H 4.387476 5.613466 6.098509 5.460615 4.172042 21 22 23 24 25 21 C 0.000000 22 C 1.382885 0.000000 23 C 3.795520 2.427594 0.000000 24 C 3.526861 2.223298 1.402687 0.000000 25 C 4.802178 3.602872 2.550550 1.469295 0.000000 26 C 6.014274 4.724764 3.020381 2.505926 1.401868 27 C 7.213929 5.983427 4.403955 3.775513 2.421888 28 C 7.410638 6.328214 5.211863 4.261972 2.792895 29 C 6.472522 5.548782 4.963773 3.755552 2.422223 30 C 5.106899 4.164280 3.787676 2.476513 1.402646 31 C 8.790605 7.742528 6.616364 5.691976 4.222921 32 H 6.505327 7.736092 9.819420 9.944633 11.278151 33 H 4.634555 5.282905 6.658870 7.252327 8.701920 34 H 3.894456 4.638518 6.308752 6.645573 8.018918 35 H 6.068137 7.174319 9.307415 9.056440 10.113858 36 H 1.084674 2.091540 4.462794 3.867469 4.921979 37 H 4.844539 3.492135 1.082253 2.236080 2.934491 38 H 6.190823 4.835578 2.719349 2.743445 2.167094 39 H 8.148353 6.873315 5.062847 4.654096 3.407232 40 H 6.959738 6.194719 5.909609 4.625908 3.408040 41 H 4.481730 3.776959 4.059045 2.666349 2.150073 42 H 2.687078 3.859082 6.045148 5.857258 7.050141 43 H 2.819157 3.513587 5.211293 5.408187 6.729280 26 27 28 29 30 26 C 0.000000 27 C 1.386767 0.000000 28 C 2.410552 1.401763 0.000000 29 C 2.794558 2.431826 1.402433 0.000000 30 C 2.420315 2.793904 2.410068 1.385915 0.000000 31 C 3.716860 2.450105 1.430026 2.451992 3.717204 32 H 12.417077 13.661791 13.871259 12.868118 11.543239 33 H 9.548416 10.905332 11.469379 10.783348 9.410365 34 H 9.053655 10.334792 10.688090 9.835634 8.482961 35 H 11.401963 12.440358 12.327533 11.152476 9.988783 36 H 6.240187 7.313544 7.307471 6.224798 4.927202 37 H 2.887430 4.216882 5.256167 5.291803 4.302758 38 H 1.085166 2.132445 3.387713 3.879572 3.410555 39 H 2.150550 1.084966 2.158529 3.413380 3.878835 40 H 3.879633 3.413256 2.159005 1.085104 2.150422 41 H 3.399199 3.878540 3.397851 2.148366 1.084718 42 H 8.211096 9.368380 9.515432 8.538978 7.256161 43 H 7.686809 8.950869 9.356527 8.593961 7.270976 31 32 33 34 35 31 C 0.000000 32 H 15.226897 0.000000 33 H 12.890782 4.165573 0.000000 34 H 12.076565 4.942736 3.525230 0.000000 35 H 13.544622 5.491344 6.988196 4.270751 0.000000 36 H 8.624709 6.663725 5.413366 4.526702 5.884456 37 H 6.587550 10.680884 7.286506 7.063365 10.241866 38 H 4.580476 12.421003 9.266252 8.986699 11.696332 39 H 2.670803 14.550378 11.621768 11.166293 13.432521 40 H 2.673254 13.208295 11.419668 10.336719 11.251793 41 H 4.597303 10.792198 8.983674 7.901196 9.082555 42 H 10.840031 4.592596 3.832576 4.510605 6.122097 43 H 10.734550 5.158283 2.778766 4.418658 7.176552 36 37 38 39 40 36 H 0.000000 37 H 5.542610 0.000000 38 H 6.586735 2.231945 0.000000 39 H 8.311847 4.667090 2.458111 0.000000 40 H 6.557251 6.315397 4.964604 4.306824 0.000000 41 H 4.129012 4.783208 4.303731 4.963489 2.484182 42 H 2.687085 7.019983 8.346438 10.279731 8.911044 43 H 3.392806 6.036806 7.596418 9.746279 9.161797 41 42 43 41 H 0.000000 42 H 6.563050 0.000000 43 H 6.804927 1.784900 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396511 0.0578724 0.0550327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.7896452123 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.7448435410 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.007047 -0.004464 0.003419 Rot= 1.000000 0.000116 -0.000010 -0.000263 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2950 1246. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2457 1716. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58681559 A.U. after 10 cycles NFock= 10 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 -0.000120211 -0.000188426 0.000089350 2 9 -0.000012747 -0.000040333 0.000075747 3 9 -0.000069709 -0.000037571 -0.000234839 4 8 -0.000226751 -0.000423334 -0.000010005 5 1 0.000254191 -0.000012353 -0.000080103 6 7 -0.000118636 -0.000491683 -0.000084484 7 7 -0.000058855 0.000537103 0.000169452 8 7 0.000151447 0.000050011 -0.000500814 9 7 -0.000061493 0.000118138 -0.000230905 10 7 0.000020687 -0.000153449 0.000186774 11 6 0.000052733 -0.000294457 0.000816293 12 6 -0.000010031 0.000053353 -0.000370995 13 6 -0.000013306 0.000124336 -0.000024463 14 6 0.000050156 0.000383089 0.000061804 15 6 -0.000151564 -0.000117351 -0.000134788 16 6 0.000084747 0.000083091 -0.000045927 17 6 0.000014717 -0.000261527 -0.000162901 18 6 -0.000010123 0.000389446 0.000006106 19 6 0.000087422 -0.000293943 0.000089471 20 6 -0.000050646 0.000477989 0.000236267 21 6 0.000111934 -0.000034592 -0.000077174 22 6 0.000100057 0.000079458 0.000153196 23 6 0.000092298 0.000074627 0.000062358 24 6 -0.000004039 -0.000209070 0.000060677 25 6 -0.000007755 0.000004911 0.000034470 26 6 0.000013347 -0.000130051 0.000048875 27 6 0.000020946 -0.000109343 0.000034281 28 6 0.000033797 -0.000210900 0.000143586 29 6 -0.000012836 0.000164707 -0.000042619 30 6 -0.000031125 0.000102189 0.000079565 31 6 -0.000039657 0.000330704 -0.000390532 32 1 -0.000035174 -0.000034270 0.000110546 33 1 0.000034490 0.000044631 -0.000042416 34 1 -0.000022847 0.000038052 0.000005791 35 1 0.000004698 -0.000029805 0.000023483 36 1 -0.000018415 -0.000026416 0.000016029 37 1 0.000004422 0.000020072 -0.000039267 38 1 -0.000025697 0.000063656 0.000027009 39 1 0.000010825 -0.000004214 -0.000052266 40 1 0.000011661 -0.000024088 -0.000029820 41 1 -0.000020448 -0.000003187 0.000053227 42 1 0.000038347 -0.000064760 0.000025157 43 1 -0.000070858 0.000055558 -0.000055194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816293 RMS 0.000171269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636164 RMS 0.000124316 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 1 3 2 4 5 6 7 DE= -1.54D-05 DEPred=-2.30D-05 R= 6.71D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 5.6476D-01 9.0600D-02 Trust test= 6.71D-01 RLast= 3.02D-02 DXMaxT set to 3.36D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00274 0.00841 0.01133 0.01153 0.01178 Eigenvalues --- 0.01292 0.01469 0.01574 0.01689 0.01704 Eigenvalues --- 0.01784 0.01797 0.01834 0.02016 0.02028 Eigenvalues --- 0.02063 0.02065 0.02106 0.02124 0.02132 Eigenvalues --- 0.02136 0.02166 0.02167 0.02174 0.02196 Eigenvalues --- 0.02198 0.02200 0.02242 0.02256 0.02284 Eigenvalues --- 0.02325 0.02450 0.02478 0.02515 0.02610 Eigenvalues --- 0.03281 0.04682 0.05496 0.06539 0.07065 Eigenvalues --- 0.07769 0.08274 0.09199 0.12528 0.13085 Eigenvalues --- 0.15605 0.15985 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16016 0.16113 Eigenvalues --- 0.16224 0.17225 0.19603 0.21953 0.22067 Eigenvalues --- 0.22626 0.23007 0.23361 0.23499 0.23604 Eigenvalues --- 0.23715 0.24020 0.24408 0.24930 0.24953 Eigenvalues --- 0.24994 0.24996 0.25349 0.25623 0.25874 Eigenvalues --- 0.26879 0.27810 0.28550 0.32914 0.33712 Eigenvalues --- 0.34356 0.34479 0.34898 0.35047 0.35180 Eigenvalues --- 0.35275 0.35306 0.35356 0.35406 0.35549 Eigenvalues --- 0.35733 0.35790 0.35930 0.36200 0.37039 Eigenvalues --- 0.40068 0.41018 0.41548 0.42294 0.42617 Eigenvalues --- 0.43408 0.43591 0.44237 0.45323 0.45410 Eigenvalues --- 0.46410 0.46530 0.46655 0.47052 0.48015 Eigenvalues --- 0.48712 0.49644 0.51088 0.51608 0.52206 Eigenvalues --- 0.53712 0.53923 0.54208 0.55678 0.56371 Eigenvalues --- 0.59873 0.65652 1.26196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.36753771D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83181 0.17481 0.08702 -0.09363 Iteration 1 RMS(Cart)= 0.00531368 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35961 0.00017 -0.00006 0.00058 0.00053 3.36014 R2 3.19021 -0.00001 -0.00009 0.00044 0.00036 3.19056 R3 2.54838 -0.00002 0.00010 -0.00037 -0.00027 2.54811 R4 2.59314 -0.00021 0.00015 -0.00085 -0.00070 2.59244 R5 1.82775 -0.00024 0.00006 -0.00028 -0.00022 1.82753 R6 2.66571 0.00043 -0.00021 0.00100 0.00079 2.66650 R7 2.56874 0.00014 -0.00004 0.00021 0.00017 2.56891 R8 2.49494 -0.00050 0.00007 -0.00056 -0.00049 2.49444 R9 2.55421 -0.00036 -0.00003 -0.00023 -0.00026 2.55395 R10 2.49496 -0.00009 0.00004 -0.00016 -0.00012 2.49484 R11 2.54461 0.00017 -0.00004 0.00028 0.00024 2.54484 R12 2.71860 -0.00007 0.00003 -0.00018 -0.00015 2.71845 R13 2.53505 -0.00003 0.00013 -0.00038 -0.00025 2.53480 R14 2.53074 0.00019 -0.00005 0.00043 0.00038 2.53112 R15 2.19737 0.00011 -0.00001 0.00006 0.00005 2.19742 R16 2.04381 -0.00012 0.00002 -0.00020 -0.00017 2.04363 R17 2.04036 -0.00006 0.00002 -0.00011 -0.00009 2.04028 R18 2.92698 -0.00004 -0.00004 -0.00006 -0.00010 2.92687 R19 2.05559 -0.00005 0.00006 -0.00013 -0.00007 2.05552 R20 2.06496 -0.00010 0.00004 -0.00020 -0.00017 2.06480 R21 2.95330 0.00027 -0.00047 0.00148 0.00100 2.95430 R22 2.78790 0.00005 0.00011 -0.00018 -0.00008 2.78782 R23 2.64050 -0.00001 0.00002 -0.00007 -0.00005 2.64045 R24 2.63627 0.00027 -0.00032 0.00084 0.00053 2.63680 R25 2.62427 -0.00001 -0.00000 0.00002 0.00001 2.62429 R26 2.04766 -0.00004 0.00000 -0.00005 -0.00004 2.04761 R27 2.64283 0.00023 -0.00014 0.00064 0.00050 2.64333 R28 2.61107 -0.00005 0.00020 -0.00069 -0.00049 2.61058 R29 2.06017 -0.00003 0.00002 -0.00011 -0.00009 2.06008 R30 2.58562 -0.00018 0.00015 -0.00059 -0.00043 2.58519 R31 2.61327 0.00019 0.00010 0.00019 0.00029 2.61356 R32 2.04974 -0.00002 0.00004 -0.00011 -0.00007 2.04967 R33 2.65069 -0.00007 0.00009 -0.00047 -0.00039 2.65031 R34 2.04516 -0.00004 0.00003 -0.00011 -0.00008 2.04508 R35 2.77657 0.00010 -0.00003 0.00021 0.00018 2.77675 R36 2.64915 0.00007 -0.00003 0.00015 0.00011 2.64926 R37 2.65062 0.00012 -0.00007 0.00025 0.00018 2.65080 R38 2.62061 -0.00005 0.00006 -0.00018 -0.00012 2.62049 R39 2.05067 -0.00007 0.00002 -0.00012 -0.00010 2.05057 R40 2.64895 0.00009 -0.00006 0.00021 0.00015 2.64910 R41 2.05029 -0.00004 0.00001 -0.00006 -0.00005 2.05024 R42 2.65021 0.00005 -0.00003 0.00010 0.00008 2.65029 R43 2.70236 -0.00012 0.00006 -0.00025 -0.00020 2.70216 R44 2.61900 -0.00010 0.00007 -0.00022 -0.00015 2.61885 R45 2.05055 -0.00003 -0.00000 -0.00003 -0.00003 2.05052 R46 2.04982 -0.00004 0.00002 -0.00009 -0.00007 2.04975 A1 1.55123 0.00001 0.00018 -0.00034 -0.00016 1.55107 A2 1.90047 0.00011 -0.00011 0.00039 0.00028 1.90074 A3 1.78823 -0.00046 0.00002 -0.00097 -0.00095 1.78727 A4 1.78587 -0.00061 0.00009 -0.00134 -0.00125 1.78462 A5 1.91604 0.00033 -0.00005 0.00067 0.00062 1.91666 A6 2.10955 -0.00017 0.00012 -0.00057 -0.00045 2.10909 A7 2.24945 -0.00017 -0.00007 -0.00021 -0.00028 2.24916 A8 1.95596 0.00002 0.00020 -0.00024 -0.00004 1.95592 A9 2.00976 0.00064 -0.00008 0.00146 0.00139 2.01115 A10 2.15152 -0.00029 0.00002 -0.00064 -0.00062 2.15090 A11 2.12186 -0.00034 0.00006 -0.00082 -0.00076 2.12110 A12 1.92476 0.00010 0.00002 0.00017 0.00020 1.92496 A13 2.21938 -0.00007 -0.00001 -0.00013 -0.00015 2.21923 A14 2.13904 -0.00003 -0.00001 -0.00004 -0.00005 2.13899 A15 1.93088 -0.00005 0.00003 -0.00008 -0.00005 1.93083 A16 1.88000 0.00006 -0.00010 0.00086 0.00075 1.88075 A17 1.91756 -0.00002 0.00006 -0.00063 -0.00057 1.91699 A18 1.92787 0.00008 -0.00008 0.00079 0.00071 1.92858 A19 1.88989 -0.00004 0.00001 -0.00067 -0.00066 1.88923 A20 1.91784 -0.00002 0.00008 -0.00026 -0.00019 1.91766 A21 1.82938 -0.00015 0.00026 -0.00116 -0.00090 1.82847 A22 1.95304 0.00002 -0.00004 0.00002 -0.00002 1.95302 A23 1.96080 0.00010 0.00076 -0.00081 -0.00006 1.96074 A24 1.90574 0.00011 -0.00045 0.00090 0.00045 1.90619 A25 1.94776 -0.00004 -0.00026 0.00049 0.00023 1.94799 A26 1.86791 -0.00004 -0.00029 0.00060 0.00031 1.86822 A27 2.08520 -0.00004 0.00033 -0.00071 -0.00038 2.08482 A28 2.12370 0.00009 -0.00042 0.00073 0.00031 2.12401 A29 2.06943 -0.00005 0.00007 0.00000 0.00007 2.06950 A30 2.07484 0.00010 -0.00016 0.00063 0.00048 2.07532 A31 2.13313 -0.00004 0.00009 -0.00034 -0.00025 2.13287 A32 2.07321 -0.00006 0.00008 -0.00028 -0.00021 2.07300 A33 2.06730 -0.00004 0.00001 -0.00005 -0.00004 2.06726 A34 2.09048 0.00012 -0.00005 0.00036 0.00031 2.09079 A35 2.12439 -0.00008 0.00003 -0.00034 -0.00031 2.12407 A36 2.06903 -0.00007 0.00025 -0.00099 -0.00074 2.06829 A37 2.06692 0.00002 -0.00015 0.00050 0.00035 2.06727 A38 2.14605 0.00005 -0.00010 0.00049 0.00038 2.14643 A39 2.09478 0.00019 -0.00048 0.00209 0.00161 2.09638 A40 2.05483 0.00015 -0.00047 0.00138 0.00091 2.05574 A41 2.09752 -0.00006 0.00021 -0.00010 0.00011 2.09763 A42 2.12968 -0.00009 0.00028 -0.00142 -0.00114 2.12854 A43 2.22194 0.00035 0.00060 0.00004 0.00064 2.22258 A44 2.04756 -0.00015 -0.00043 0.00037 -0.00007 2.04749 A45 2.01369 -0.00020 -0.00016 -0.00041 -0.00057 2.01312 A46 1.96761 -0.00006 -0.00024 0.00027 0.00003 1.96764 A47 2.19465 0.00025 0.00039 -0.00007 0.00032 2.19497 A48 2.11947 -0.00019 -0.00011 -0.00023 -0.00034 2.11912 A49 1.94960 0.00004 -0.00006 0.00013 0.00007 1.94967 A50 2.10277 -0.00004 0.00007 -0.00023 -0.00016 2.10260 A51 2.23069 -0.00000 -0.00003 0.00011 0.00008 2.23077 A52 2.00030 -0.00002 -0.00008 0.00017 0.00009 2.00039 A53 2.09675 0.00004 0.00008 -0.00016 -0.00008 2.09667 A54 2.18602 -0.00002 0.00001 -0.00002 -0.00001 2.18602 A55 2.12147 -0.00005 0.00004 -0.00015 -0.00011 2.12136 A56 2.07932 0.00003 -0.00003 0.00014 0.00012 2.07944 A57 2.08238 0.00001 -0.00002 0.00001 -0.00000 2.08238 A58 2.10426 -0.00002 0.00000 -0.00001 -0.00000 2.10426 A59 2.10666 0.00003 -0.00003 0.00009 0.00006 2.10673 A60 2.07218 -0.00001 0.00002 -0.00008 -0.00006 2.07213 A61 2.08810 -0.00003 0.00002 -0.00010 -0.00007 2.08803 A62 2.10209 -0.00002 0.00003 -0.00011 -0.00008 2.10201 A63 2.09299 0.00005 -0.00005 0.00020 0.00015 2.09314 A64 2.09914 0.00008 -0.00004 0.00018 0.00013 2.09928 A65 2.09110 0.00006 0.00006 -0.00006 -0.00000 2.09110 A66 2.09294 -0.00013 -0.00002 -0.00012 -0.00013 2.09281 A67 2.08763 -0.00006 0.00003 -0.00014 -0.00011 2.08752 A68 2.09259 0.00006 -0.00005 0.00020 0.00015 2.09275 A69 2.10296 0.00000 0.00002 -0.00006 -0.00004 2.10291 A70 2.10483 0.00003 0.00000 0.00005 0.00005 2.10489 A71 2.07827 0.00002 -0.00002 0.00008 0.00006 2.07833 A72 2.10008 -0.00005 0.00002 -0.00013 -0.00011 2.09997 A73 3.14670 -0.00047 -0.00248 -0.00363 -0.00611 3.14059 A74 3.14060 0.00005 0.00024 0.00144 0.00168 3.14227 D1 -0.00558 -0.00006 -0.00223 0.00105 -0.00118 -0.00676 D2 3.07849 -0.00005 -0.00159 0.00056 -0.00103 3.07745 D3 -0.00112 0.00005 0.00234 -0.00142 0.00092 -0.00020 D4 3.12467 0.00001 0.00074 -0.00067 0.00006 3.12473 D5 -2.88350 0.00000 0.00068 0.00047 0.00115 -2.88234 D6 -0.82023 0.00006 0.00027 0.00087 0.00114 -0.81909 D7 1.28158 0.00009 0.00040 0.00108 0.00148 1.28306 D8 0.00451 -0.00006 -0.00060 -0.00049 -0.00109 0.00342 D9 3.13599 0.00002 0.00006 0.00024 0.00030 3.13628 D10 -0.01163 0.00004 0.00040 0.00019 0.00059 -0.01104 D11 3.12881 0.00003 -0.00002 0.00069 0.00067 3.12948 D12 -0.01140 -0.00003 -0.00024 -0.00042 -0.00066 -0.01206 D13 -3.02778 -0.00000 -0.00022 0.00046 0.00023 -3.02754 D14 0.00424 0.00006 0.00053 0.00057 0.00110 0.00534 D15 -3.12743 -0.00002 -0.00012 -0.00014 -0.00026 -3.12769 D16 0.01527 0.00000 -0.00011 0.00016 0.00005 0.01532 D17 -3.12523 0.00001 0.00029 -0.00032 -0.00003 -3.12526 D18 3.01872 -0.00002 -0.00012 -0.00083 -0.00095 3.01777 D19 -0.12179 -0.00002 0.00028 -0.00131 -0.00103 -0.12281 D20 1.74967 0.00009 -0.00007 0.00117 0.00109 1.75077 D21 -0.35905 -0.00001 0.00007 -0.00029 -0.00022 -0.35927 D22 -2.44779 -0.00001 0.00000 -0.00012 -0.00012 -2.44790 D23 -1.24037 0.00009 -0.00005 0.00216 0.00211 -1.23826 D24 2.93409 -0.00001 0.00009 0.00071 0.00080 2.93489 D25 0.84536 -0.00001 0.00002 0.00088 0.00090 0.84626 D26 0.01098 0.00006 0.00145 -0.00035 0.00110 0.01209 D27 -3.07589 0.00003 0.00083 0.00011 0.00094 -3.07495 D28 -0.01209 -0.00002 0.00037 -0.00077 -0.00040 -0.01249 D29 -3.13875 -0.00002 -0.00038 0.00004 -0.00034 -3.13909 D30 1.21049 -0.00009 -0.00350 -0.00223 -0.00573 1.20475 D31 -0.88460 -0.00009 -0.00337 -0.00207 -0.00544 -0.89004 D32 -2.94604 -0.00008 -0.00257 -0.00368 -0.00625 -2.95228 D33 -2.99267 0.00000 -0.00366 -0.00072 -0.00438 -2.99705 D34 1.19543 0.00000 -0.00352 -0.00056 -0.00408 1.19135 D35 -0.86601 0.00001 -0.00272 -0.00216 -0.00489 -0.87090 D36 -0.89183 -0.00000 -0.00360 -0.00099 -0.00459 -0.89642 D37 -2.98691 -0.00000 -0.00347 -0.00082 -0.00429 -2.99121 D38 1.23483 0.00001 -0.00267 -0.00243 -0.00510 1.22974 D39 -0.08155 0.00005 0.00172 -0.00409 -0.00237 -0.08392 D40 -3.11588 0.00005 0.00197 -0.00434 -0.00237 -3.11826 D41 1.93566 -0.00005 0.00174 -0.00495 -0.00321 1.93245 D42 -1.09867 -0.00005 0.00199 -0.00520 -0.00321 -1.10188 D43 -2.23667 -0.00006 0.00100 -0.00350 -0.00249 -2.23917 D44 1.01219 -0.00006 0.00125 -0.00374 -0.00250 1.00969 D45 0.13227 -0.00004 0.00065 0.00023 0.00088 0.13315 D46 -3.01011 -0.00005 0.00061 0.00001 0.00062 -3.00948 D47 -1.91661 0.00011 -0.00000 0.00191 0.00190 -1.91471 D48 1.22419 0.00010 -0.00004 0.00169 0.00165 1.22585 D49 2.28260 0.00002 0.00088 0.00015 0.00103 2.28363 D50 -0.85978 0.00002 0.00084 -0.00007 0.00078 -0.85901 D51 -3.06331 -0.00001 0.00016 -0.00036 -0.00020 -3.06351 D52 0.00924 0.00001 0.00026 -0.00014 0.00011 0.00936 D53 -0.02564 -0.00000 -0.00011 -0.00007 -0.00018 -0.02582 D54 3.04691 0.00002 -0.00001 0.00014 0.00013 3.04704 D55 0.01994 0.00009 -0.00028 0.00285 0.00258 0.02252 D56 3.11006 -0.00000 0.00000 -0.00008 -0.00008 3.10998 D57 -3.01533 0.00009 -0.00005 0.00265 0.00260 -3.01273 D58 0.07480 -0.00001 0.00023 -0.00028 -0.00006 0.07474 D59 3.13623 0.00004 0.00024 0.00056 0.00080 3.13704 D60 -0.05397 -0.00000 0.00000 -0.00016 -0.00016 -0.05412 D61 0.06128 0.00002 0.00014 0.00036 0.00051 0.06179 D62 -3.12892 -0.00003 -0.00009 -0.00036 -0.00045 -3.12937 D63 -3.10489 -0.00003 -0.00022 -0.00014 -0.00036 -3.10524 D64 0.08760 -0.00003 -0.00019 -0.00001 -0.00020 0.08740 D65 0.08594 0.00002 0.00002 0.00061 0.00063 0.08657 D66 -3.00476 0.00002 0.00005 0.00073 0.00078 -3.00398 D67 -0.03693 -0.00003 0.00009 -0.00092 -0.00083 -0.03776 D68 3.05132 -0.00003 0.00005 -0.00105 -0.00100 3.05032 D69 3.04587 -0.00007 0.00005 -0.00219 -0.00214 3.04374 D70 -0.04302 0.00002 -0.00021 0.00078 0.00056 -0.04246 D71 0.07123 0.00000 -0.00022 0.00044 0.00022 0.07145 D72 -3.13256 0.00003 0.00047 -0.00008 0.00039 -3.13216 D73 -3.06959 0.00001 -0.00018 0.00065 0.00047 -3.06912 D74 0.00981 0.00003 0.00051 0.00013 0.00064 0.01045 D75 0.00777 -0.00004 -0.00211 0.00159 -0.00052 0.00725 D76 3.13354 -0.00003 -0.00131 0.00073 -0.00059 3.13295 D77 -3.11659 0.00001 -0.00035 0.00077 0.00042 -3.11617 D78 0.00918 0.00001 0.00044 -0.00008 0.00035 0.00953 D79 -2.97513 -0.00001 0.00052 -0.00086 -0.00034 -2.97548 D80 0.16402 -0.00000 0.00038 -0.00059 -0.00021 0.16381 D81 0.18309 -0.00001 -0.00032 0.00004 -0.00028 0.18281 D82 -2.96094 -0.00001 -0.00045 0.00031 -0.00014 -2.96108 D83 -3.13864 -0.00000 -0.00008 0.00017 0.00009 -3.13854 D84 0.01658 -0.00000 -0.00006 0.00009 0.00002 0.01660 D85 0.00540 -0.00000 0.00005 -0.00010 -0.00004 0.00536 D86 -3.12257 -0.00001 0.00007 -0.00018 -0.00011 -3.12268 D87 3.13879 0.00000 0.00009 -0.00015 -0.00005 3.13874 D88 -0.00063 0.00000 0.00008 -0.00008 -0.00000 -0.00064 D89 -0.00518 0.00000 -0.00004 0.00012 0.00008 -0.00510 D90 3.13857 0.00001 -0.00005 0.00018 0.00013 3.13870 D91 -0.00189 0.00000 -0.00004 0.00007 0.00002 -0.00187 D92 -3.13885 -0.00000 0.00001 -0.00008 -0.00007 -3.13892 D93 3.12634 0.00000 -0.00006 0.00015 0.00009 3.12644 D94 -0.01061 0.00000 -0.00001 0.00001 -0.00000 -0.01061 D95 -0.00189 -0.00000 0.00001 -0.00005 -0.00004 -0.00193 D96 -3.14141 -0.00000 0.00006 -0.00022 -0.00015 -3.14156 D97 3.13509 0.00000 -0.00004 0.00009 0.00005 3.13514 D98 -0.00443 -0.00000 0.00001 -0.00007 -0.00006 -0.00449 D99 0.00210 0.00000 0.00000 0.00007 0.00008 0.00218 D100 -3.14124 -0.00000 0.00002 -0.00006 -0.00004 -3.14128 D101 -3.14156 0.00001 -0.00005 0.00024 0.00019 -3.14138 D102 -0.00172 0.00000 -0.00003 0.00010 0.00007 -0.00165 D103 0.00146 -0.00000 0.00001 -0.00010 -0.00010 0.00137 D104 3.14086 -0.00001 0.00003 -0.00017 -0.00015 3.14072 D105 -3.13837 0.00000 -0.00001 0.00003 0.00002 -3.13835 D106 0.00104 -0.00000 0.00000 -0.00003 -0.00003 0.00101 Item Value Threshold Converged? Maximum Force 0.000636 0.000002 NO RMS Force 0.000124 0.000001 NO Maximum Displacement 0.031852 0.000006 NO RMS Displacement 0.005313 0.000004 NO Predicted change in Energy=-6.836168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182531 5.331076 7.761846 2 9 0 -0.090601 7.414888 1.278078 3 9 0 2.987366 10.138254 4.857757 4 8 0 2.685182 5.906376 5.075056 5 1 0 1.734718 5.735966 5.021777 6 7 0 4.836931 6.189155 1.553026 7 7 0 4.818983 8.203398 2.584273 8 7 0 4.679238 7.205307 3.484727 9 7 0 1.872176 7.712674 8.779839 10 7 0 -0.073557 9.157867 15.982280 11 6 0 4.913177 7.542155 1.445484 12 6 0 4.680901 6.016356 2.852334 13 6 0 4.401317 7.492341 4.866674 14 6 0 2.895349 7.298307 5.172124 15 6 0 2.050995 8.090192 4.121387 16 6 0 1.298789 7.389130 3.175316 17 6 0 0.628169 8.101114 2.189483 18 6 0 0.635402 9.499553 2.159121 19 6 0 1.415331 10.174897 3.077845 20 6 0 2.124087 9.479853 4.019153 21 6 0 2.537969 7.828046 6.501795 22 6 0 2.187156 7.104040 7.626758 23 6 0 1.762022 5.489571 9.389315 24 6 0 1.642873 6.835362 9.765623 25 6 0 1.279702 7.311809 11.107345 26 6 0 1.225336 6.441358 12.204963 27 6 0 0.876627 6.912251 13.461791 28 6 0 0.578432 8.271045 13.634774 29 6 0 0.634089 9.151605 12.544613 30 6 0 0.983441 8.670298 11.292882 31 6 0 0.218449 8.760661 14.929134 32 1 0 5.049505 8.055141 0.503262 33 1 0 4.566435 5.079385 3.376418 34 1 0 1.271172 6.306308 3.146798 35 1 0 -0.011821 10.006755 1.443391 36 1 0 2.547719 8.905344 6.627388 37 1 0 1.603101 4.612457 10.002988 38 1 0 1.467095 5.389711 12.090671 39 1 0 0.837616 6.237234 14.310276 40 1 0 0.402354 10.202262 12.685454 41 1 0 1.029305 9.340914 10.441589 42 1 0 4.699480 8.520688 5.058412 43 1 0 4.970458 6.814896 5.507780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.179738 0.000000 3 F 5.673663 5.450201 0.000000 4 O 2.793289 4.939395 4.248215 0.000000 5 H 2.805789 4.490640 4.579975 0.967089 0.000000 6 N 6.806731 5.085134 5.471519 4.136990 4.675611 7 N 6.481386 5.141196 3.502459 4.004175 4.641372 8 N 5.295284 5.259713 3.653741 2.862277 3.632035 9 N 2.608570 7.759999 4.744451 4.201084 4.248447 10 N 9.343972 14.807155 11.579527 11.711122 11.623764 11 C 7.227844 5.008195 4.700222 4.562185 5.114176 12 C 5.551105 5.215497 4.886699 2.989228 3.669482 13 C 4.239823 5.749899 3.000032 2.346024 3.196820 14 C 3.329379 4.908470 2.858775 1.411051 1.952070 15 C 4.569787 3.623102 2.369302 2.465914 2.540297 16 C 5.104198 2.351719 3.638623 2.780226 2.516426 17 C 6.414077 1.348404 4.103101 4.168299 3.852306 18 C 7.152645 2.376793 3.636249 5.061147 4.854676 19 C 6.781671 3.622794 2.375021 4.880743 4.856438 20 C 5.587800 4.084411 1.371860 3.768222 3.895323 21 C 2.819384 5.862363 2.870867 2.397931 2.685603 22 C 1.778109 6.752077 4.184992 2.862449 2.976954 23 C 1.688373 8.539978 6.606569 4.431566 4.374568 24 C 2.563051 8.682120 6.066623 4.893960 4.870440 25 C 3.991336 9.924860 7.068399 6.351309 6.302734 26 C 4.678701 11.048813 8.411494 7.297460 7.235690 27 C 6.057629 12.232377 9.428241 8.638285 8.564684 28 C 6.760757 12.404375 9.291149 9.126818 9.052477 29 C 6.314189 11.422617 8.099331 8.398380 8.334929 30 C 5.005640 10.150168 6.897931 7.014025 6.964300 31 C 8.184723 13.720712 10.535525 10.551519 10.469172 32 H 8.266021 5.237456 5.249133 5.577501 6.064929 33 H 4.997832 5.616546 5.502725 2.666158 3.340199 34 H 4.804198 2.564272 4.533930 2.424366 2.013879 35 H 8.160883 2.598328 4.546461 6.105402 5.839082 36 H 3.767725 6.147951 2.201125 3.379711 3.644711 37 H 2.423814 9.319136 7.676199 5.208612 5.108039 38 H 4.387939 11.110352 8.784927 7.139294 7.082427 39 H 6.746247 13.118179 10.449378 9.424025 9.345174 40 H 7.151182 11.753326 8.243739 9.032392 8.969668 41 H 4.958806 9.430466 5.970673 6.583134 6.547337 42 H 4.880288 6.201499 2.363920 3.300349 4.067657 43 H 3.880087 6.623041 3.924270 2.497027 3.445330 6 7 8 9 10 6 N 0.000000 7 N 2.262955 0.000000 8 N 2.188356 1.351492 0.000000 9 N 7.958499 6.878191 6.014584 0.000000 10 N 15.528346 14.295263 13.512601 7.599317 0.000000 11 C 1.359407 1.320211 2.080074 7.941633 15.453042 12 C 1.320003 2.207731 1.346673 6.775082 14.313261 13 C 3.587244 2.426808 1.438543 4.664543 12.097735 14 C 4.254154 3.349108 2.457278 3.772822 11.363619 15 C 4.239323 3.168168 2.845350 4.677143 12.096877 16 C 4.073108 3.661164 3.399553 5.643060 13.001157 17 C 4.666299 4.210611 4.346411 6.717978 13.851008 18 C 5.383208 4.400355 4.834605 6.968246 13.845545 19 C 5.469786 3.964249 4.431378 6.227679 13.029796 20 C 4.926459 3.309182 3.462365 5.084339 12.167568 21 C 5.697500 4.548724 3.751737 2.376147 9.923109 22 C 6.689436 5.793251 4.834992 1.341358 8.896279 23 C 8.447006 7.938417 6.805737 2.307766 7.764853 24 C 8.835516 7.970632 6.986131 1.339413 6.854706 25 C 10.256668 9.271687 8.347005 2.434955 5.385558 26 C 11.250378 10.420017 9.410397 3.710273 4.830597 27 C 12.570822 11.641719 10.681177 4.853089 3.506923 28 C 12.978355 11.836401 10.998902 5.055289 2.592746 29 C 12.134867 10.845313 10.111026 4.216267 3.509752 30 C 10.764305 9.527289 8.761986 2.832363 4.831710 31 C 14.382742 13.186016 12.381123 6.453442 1.162823 32 H 2.151533 2.098983 3.122251 8.872115 16.342025 33 H 2.151632 3.232759 2.131666 6.587124 14.038209 34 H 3.907489 4.062308 3.540807 5.836970 13.217008 35 H 6.172235 5.281134 5.832770 7.914273 14.563781 36 H 6.194136 4.690218 4.160507 2.551836 9.718481 37 H 9.183981 8.847264 7.659844 3.343627 7.695704 38 H 11.092199 10.465351 9.363574 4.064709 5.631806 39 H 13.369527 12.538589 11.527694 5.816611 3.486536 40 H 12.637305 11.204282 10.579549 4.859245 3.490890 41 H 10.170455 8.797330 8.141299 2.474472 5.652351 42 H 4.212205 2.497262 2.051127 4.742947 11.938123 43 H 4.006178 3.240027 2.080858 4.594750 11.859459 11 12 13 14 15 11 C 0.000000 12 C 2.088359 0.000000 13 C 3.459628 2.512820 0.000000 14 C 4.244872 3.195781 1.548835 0.000000 15 C 3.956374 3.581577 2.537103 1.563350 0.000000 16 C 4.009930 3.664356 3.535113 2.558221 1.397265 17 C 4.384891 4.605456 4.666327 3.831547 2.399335 18 C 4.758156 5.383240 5.053896 4.362457 2.800124 19 C 4.672351 5.292284 4.394557 3.853729 2.416412 20 C 4.261159 4.460334 3.139152 2.585213 1.395332 21 C 5.593713 4.603579 2.501676 1.475252 2.443810 22 C 6.769881 5.495175 3.559684 2.562129 3.643990 23 C 8.789047 7.178403 5.606358 4.726591 5.881989 24 C 8.967673 7.595653 5.660419 4.783644 5.796427 25 C 10.325055 9.021727 6.980190 6.151207 7.071378 26 C 11.427088 9.979641 8.064857 7.279020 8.291234 27 C 12.691815 11.306445 9.307845 8.540659 9.487351 28 C 12.957626 11.754781 9.596895 8.827840 9.628378 29 C 12.003816 10.961147 8.711827 7.931054 8.607262 30 C 10.662401 9.589445 7.373304 6.557547 7.273688 31 C 14.329482 13.164109 10.970785 10.222696 10.982492 32 H 1.081444 3.132197 4.447050 5.197255 4.699268 33 H 3.148646 1.079667 2.840859 3.307673 3.993417 34 H 4.205472 3.434682 3.763304 2.779202 2.177198 35 H 5.507256 6.319023 6.125107 5.448925 3.885883 36 H 5.857116 5.210350 2.921047 2.195725 2.681651 37 H 9.631751 7.910476 6.519622 5.676349 6.847516 38 H 11.394231 9.801433 8.075695 7.317714 8.434632 39 H 13.557872 12.087350 10.171375 9.426874 10.426849 40 H 12.400026 11.511647 9.190686 8.431970 8.973411 41 H 9.962425 9.054481 6.772545 5.951607 6.523275 42 H 3.749193 3.337485 1.087733 2.182209 2.842151 43 H 4.127280 2.787992 1.092643 2.156949 3.474439 16 17 18 19 20 16 C 0.000000 17 C 1.388712 0.000000 18 C 2.434466 1.398788 0.000000 19 C 2.789907 2.389433 1.381460 0.000000 20 C 2.400895 2.736126 2.382497 1.368022 0.000000 21 C 3.576825 4.724187 5.027178 4.300170 3.010527 22 C 4.548165 5.743567 6.167778 5.542426 4.320101 23 C 6.514345 7.742310 8.344156 7.868109 6.700155 24 C 6.622477 7.747881 8.122302 7.478680 6.344037 25 C 7.932429 8.976401 9.234288 8.525758 7.460285 26 C 9.079548 10.169624 10.517582 9.863047 8.777681 27 C 10.306173 11.337551 11.597529 10.897771 9.864692 28 C 10.521261 11.446660 11.541364 10.759823 9.813787 29 C 9.556771 10.408280 10.391320 9.553909 8.660907 30 C 8.224093 9.128092 9.177930 8.362846 7.406995 31 C 11.882780 12.763290 12.798165 11.995234 11.098484 32 H 4.653097 4.732195 4.930770 4.932450 4.790550 33 H 4.006604 5.103881 6.039265 5.998571 5.073686 34 H 1.083550 2.133362 3.402430 3.871889 3.399979 35 H 3.401356 2.144227 1.090147 2.176344 3.387371 36 H 3.971842 4.901680 4.896473 3.936156 2.704147 37 H 7.376966 8.612322 9.292277 8.884459 7.731057 38 H 9.138356 10.299953 10.780455 10.204495 9.072502 39 H 11.203877 12.265053 12.583091 11.916646 10.866314 40 H 9.957913 10.706598 10.552337 9.660902 8.865157 41 H 7.528665 8.354357 8.293347 7.420867 6.516558 42 H 4.048601 4.998238 5.087318 4.176685 2.938147 43 H 4.387628 5.614350 6.100296 5.461970 4.173707 21 22 23 24 25 21 C 0.000000 22 C 1.383039 0.000000 23 C 3.795831 2.427727 0.000000 24 C 3.526924 2.223325 1.402483 0.000000 25 C 4.802169 3.602933 2.550453 1.469392 0.000000 26 C 6.014320 4.724850 3.020233 2.505984 1.401929 27 C 7.213895 5.983467 4.403749 3.775540 2.421886 28 C 7.410494 6.328202 5.211660 4.261988 2.792814 29 C 6.472420 5.548859 4.963732 3.755718 2.422273 30 C 5.106903 4.164439 3.787714 2.476764 1.402743 31 C 8.790335 7.742408 6.616059 5.691889 4.222736 32 H 6.507056 7.735750 9.815887 9.944060 11.278765 33 H 4.630096 5.274997 6.647399 7.242417 8.692155 34 H 3.895699 4.641707 6.314825 6.650331 8.023803 35 H 6.069238 7.176021 9.310702 9.058438 10.115472 36 H 1.084638 2.091278 4.462407 3.866794 4.921101 37 H 4.844827 3.492216 1.082210 2.235896 2.934397 38 H 6.190944 4.835693 2.719242 2.743474 2.167142 39 H 8.148267 6.873283 5.062547 4.654037 3.407186 40 H 6.959554 6.194748 5.909542 4.626048 3.408062 41 H 4.481832 3.777234 4.059187 2.666681 2.150163 42 H 2.689839 3.862003 6.047566 5.860120 7.053074 43 H 2.816299 3.510049 5.207386 5.403931 6.724859 26 27 28 29 30 26 C 0.000000 27 C 1.386706 0.000000 28 C 2.410518 1.401844 0.000000 29 C 2.794705 2.432026 1.402474 0.000000 30 C 2.420450 2.793977 2.409957 1.385834 0.000000 31 C 3.716731 2.450084 1.429923 2.451842 3.716948 32 H 12.416053 13.661720 13.873489 12.872151 11.546740 33 H 9.537354 10.894440 11.459700 10.775070 9.402282 34 H 9.059288 10.340305 10.692881 9.839742 8.487044 35 H 11.404124 12.442156 12.328459 11.152830 9.989451 36 H 6.239333 7.312595 7.306427 6.223840 4.926363 37 H 2.887261 4.216649 5.255956 5.291758 4.302775 38 H 1.085114 2.132311 3.387634 3.879667 3.410665 39 H 2.150426 1.084940 2.158672 3.413583 3.878882 40 H 3.879764 3.413475 2.159122 1.085088 2.150310 41 H 3.399315 3.878574 3.397695 2.148196 1.084680 42 H 8.213798 9.371129 9.518368 8.542170 7.259473 43 H 7.682300 8.946241 9.351913 8.589606 7.266789 31 32 33 34 35 31 C 0.000000 32 H 15.229663 0.000000 33 H 12.881072 4.164554 0.000000 34 H 12.081205 4.931785 3.523752 0.000000 35 H 13.545148 5.505421 6.998286 4.270946 0.000000 36 H 8.623538 6.669835 5.411283 4.527590 5.885421 37 H 6.587242 10.675887 7.273981 7.070124 10.245639 38 H 4.580316 12.417980 9.254210 8.992852 11.699096 39 H 2.670962 14.549172 11.610079 11.172107 13.434565 40 H 2.673225 13.214082 11.412344 10.340177 11.251389 41 H 4.596981 10.797480 8.977113 7.904512 9.082668 42 H 10.842895 4.592238 3.832672 4.506778 6.121531 43 H 10.729841 5.156516 2.778117 4.417875 7.178463 36 37 38 39 40 36 H 0.000000 37 H 5.542189 0.000000 38 H 6.585961 2.231824 0.000000 39 H 8.310838 4.666754 2.457882 0.000000 40 H 6.556276 6.315325 4.964684 4.307081 0.000000 41 H 4.128369 4.783296 4.303852 4.963498 2.483932 42 H 2.690673 7.022155 8.348892 10.282273 8.914301 43 H 3.390156 6.032970 7.592046 9.741561 9.157556 41 42 43 41 H 0.000000 42 H 6.566700 0.000000 43 H 6.801171 1.784681 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3393305 0.0578821 0.0550124 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4001737903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.3553894426 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= -0.002627 0.002483 -0.001993 Rot= 1.000000 -0.000064 0.000007 0.000095 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2685 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2314 24. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682173 A.U. after 10 cycles NFock= 10 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 -0.000061339 -0.000053042 0.000061382 2 9 -0.000014127 -0.000043344 -0.000002032 3 9 0.000006483 -0.000056381 -0.000029487 4 8 -0.000175496 -0.000192757 0.000095412 5 1 0.000145588 0.000001687 -0.000028554 6 7 0.000038904 -0.000089245 -0.000055532 7 7 0.000004547 0.000073674 0.000013407 8 7 -0.000019864 0.000036110 -0.000073686 9 7 -0.000013888 0.000055046 -0.000046785 10 7 -0.000050858 0.000039375 0.000036762 11 6 -0.000039451 0.000013304 0.000089980 12 6 -0.000037509 -0.000001789 -0.000024937 13 6 -0.000028636 -0.000028159 0.000058348 14 6 -0.000081418 0.000210008 -0.000022564 15 6 0.000055819 -0.000057808 0.000005503 16 6 0.000055593 0.000056920 -0.000025729 17 6 -0.000021938 -0.000059919 -0.000061951 18 6 -0.000039764 0.000084093 0.000000596 19 6 0.000043725 -0.000027137 0.000068105 20 6 0.000042773 0.000070365 -0.000012177 21 6 0.000074557 -0.000046003 -0.000058535 22 6 0.000063244 0.000005857 -0.000016672 23 6 0.000052825 0.000004610 -0.000058021 24 6 -0.000019284 -0.000026436 0.000065483 25 6 -0.000015616 0.000018195 0.000014506 26 6 0.000019693 -0.000055476 -0.000013610 27 6 -0.000012002 -0.000029880 0.000077346 28 6 -0.000034220 0.000018473 -0.000013058 29 6 -0.000014752 0.000065091 -0.000006031 30 6 0.000012985 0.000006401 -0.000001412 31 6 0.000100447 -0.000082872 -0.000056812 32 1 -0.000006190 -0.000008225 0.000017299 33 1 0.000020834 0.000044761 -0.000005040 34 1 -0.000017119 0.000018260 0.000013920 35 1 0.000004579 -0.000020082 0.000001522 36 1 -0.000020168 0.000009884 0.000002036 37 1 0.000005473 0.000000234 -0.000015083 38 1 -0.000013187 0.000031158 0.000015959 39 1 0.000003816 0.000003099 -0.000024946 40 1 0.000006350 -0.000017982 -0.000014855 41 1 -0.000008343 -0.000001032 0.000018447 42 1 -0.000000231 -0.000008345 -0.000002896 43 1 -0.000012834 0.000039311 0.000014392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210008 RMS 0.000051269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188615 RMS 0.000036491 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 1 3 2 4 5 6 7 8 DE= -6.13D-06 DEPred=-6.84D-06 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.6476D-01 5.9227D-02 Trust test= 8.97D-01 RLast= 1.97D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00322 0.00864 0.01135 0.01150 0.01191 Eigenvalues --- 0.01286 0.01478 0.01574 0.01690 0.01738 Eigenvalues --- 0.01793 0.01798 0.01834 0.02022 0.02038 Eigenvalues --- 0.02063 0.02066 0.02099 0.02125 0.02132 Eigenvalues --- 0.02148 0.02166 0.02167 0.02181 0.02197 Eigenvalues --- 0.02200 0.02215 0.02251 0.02257 0.02296 Eigenvalues --- 0.02325 0.02445 0.02485 0.02516 0.02656 Eigenvalues --- 0.03288 0.05138 0.05500 0.06760 0.07117 Eigenvalues --- 0.07832 0.08378 0.09188 0.11852 0.12731 Eigenvalues --- 0.15685 0.15987 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16017 0.16079 Eigenvalues --- 0.16152 0.17294 0.20611 0.21882 0.22046 Eigenvalues --- 0.22740 0.22982 0.23339 0.23545 0.23612 Eigenvalues --- 0.23708 0.24025 0.24274 0.24923 0.24982 Eigenvalues --- 0.24994 0.25005 0.25363 0.25661 0.25893 Eigenvalues --- 0.26946 0.27851 0.28629 0.31693 0.34148 Eigenvalues --- 0.34376 0.34514 0.34892 0.35066 0.35245 Eigenvalues --- 0.35290 0.35309 0.35366 0.35401 0.35545 Eigenvalues --- 0.35730 0.35766 0.35894 0.35964 0.37019 Eigenvalues --- 0.39926 0.40977 0.41405 0.41548 0.42308 Eigenvalues --- 0.43479 0.43626 0.44240 0.45345 0.45381 Eigenvalues --- 0.46315 0.46517 0.46689 0.46795 0.47995 Eigenvalues --- 0.48606 0.49653 0.51335 0.51569 0.52125 Eigenvalues --- 0.53468 0.53875 0.54164 0.55802 0.56418 Eigenvalues --- 0.59809 0.64531 1.26181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.02988885D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70282 0.30841 0.03570 -0.11733 0.07040 Iteration 1 RMS(Cart)= 0.00510908 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00001339 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36014 0.00004 -0.00016 0.00053 0.00037 3.36051 R2 3.19056 -0.00005 -0.00006 0.00012 0.00006 3.19062 R3 2.54811 0.00003 0.00003 -0.00015 -0.00012 2.54799 R4 2.59244 -0.00004 0.00005 -0.00028 -0.00023 2.59221 R5 1.82753 -0.00014 0.00000 -0.00023 -0.00022 1.82731 R6 2.66650 0.00019 -0.00013 0.00082 0.00069 2.66719 R7 2.56891 0.00005 -0.00001 0.00012 0.00011 2.56901 R8 2.49444 -0.00001 0.00013 -0.00031 -0.00019 2.49426 R9 2.55395 -0.00002 0.00010 -0.00017 -0.00007 2.55388 R10 2.49484 -0.00001 0.00001 -0.00007 -0.00006 2.49478 R11 2.54484 0.00001 -0.00006 0.00017 0.00011 2.54495 R12 2.71845 0.00002 0.00004 -0.00010 -0.00006 2.71839 R13 2.53480 0.00004 -0.00002 -0.00003 -0.00005 2.53475 R14 2.53112 0.00008 -0.00005 0.00022 0.00017 2.53130 R15 2.19742 0.00006 -0.00000 0.00005 0.00004 2.19746 R16 2.04363 -0.00002 0.00004 -0.00012 -0.00009 2.04355 R17 2.04028 -0.00004 0.00000 -0.00010 -0.00010 2.04017 R18 2.92687 -0.00007 0.00005 -0.00027 -0.00022 2.92665 R19 2.05552 -0.00001 -0.00002 -0.00002 -0.00004 2.05548 R20 2.06480 -0.00002 0.00002 -0.00012 -0.00010 2.06470 R21 2.95430 -0.00005 0.00010 -0.00015 -0.00005 2.95425 R22 2.78782 -0.00007 -0.00011 0.00003 -0.00008 2.78774 R23 2.64045 -0.00001 -0.00001 -0.00003 -0.00004 2.64041 R24 2.63680 -0.00002 0.00005 0.00006 0.00011 2.63690 R25 2.62429 0.00001 -0.00001 0.00005 0.00004 2.62433 R26 2.04761 -0.00002 0.00000 -0.00004 -0.00004 2.04758 R27 2.64333 0.00008 -0.00004 0.00036 0.00032 2.64364 R28 2.61058 0.00006 0.00002 -0.00015 -0.00013 2.61045 R29 2.06008 -0.00001 0.00001 -0.00007 -0.00006 2.06002 R30 2.58519 -0.00004 0.00004 -0.00031 -0.00027 2.58492 R31 2.61356 0.00002 -0.00013 0.00021 0.00007 2.61364 R32 2.04967 0.00001 -0.00000 0.00002 0.00002 2.04969 R33 2.65031 0.00002 0.00005 -0.00016 -0.00011 2.65020 R34 2.04508 -0.00001 0.00000 -0.00005 -0.00005 2.04503 R35 2.77675 0.00003 -0.00004 0.00016 0.00013 2.77688 R36 2.64926 0.00003 -0.00001 0.00009 0.00008 2.64934 R37 2.65080 0.00001 -0.00001 0.00012 0.00011 2.65091 R38 2.62049 0.00001 -0.00000 -0.00005 -0.00005 2.62045 R39 2.05057 -0.00004 0.00001 -0.00010 -0.00009 2.05048 R40 2.64910 0.00001 -0.00000 0.00008 0.00008 2.64918 R41 2.05024 -0.00002 0.00000 -0.00005 -0.00005 2.05019 R42 2.65029 0.00003 -0.00001 0.00008 0.00007 2.65036 R43 2.70216 -0.00005 0.00002 -0.00017 -0.00015 2.70201 R44 2.61885 -0.00001 0.00001 -0.00010 -0.00009 2.61875 R45 2.05052 -0.00002 0.00000 -0.00004 -0.00004 2.05048 R46 2.04975 -0.00002 0.00000 -0.00006 -0.00005 2.04970 A1 1.55107 0.00001 -0.00007 -0.00005 -0.00011 1.55096 A2 1.90074 0.00005 0.00004 0.00018 0.00022 1.90096 A3 1.78727 -0.00007 0.00027 -0.00066 -0.00039 1.78688 A4 1.78462 -0.00006 0.00033 -0.00079 -0.00046 1.78416 A5 1.91666 0.00003 -0.00015 0.00035 0.00020 1.91686 A6 2.10909 -0.00007 0.00007 -0.00044 -0.00037 2.10873 A7 2.24916 0.00004 0.00011 0.00001 0.00012 2.24928 A8 1.95592 -0.00001 -0.00013 0.00011 -0.00002 1.95590 A9 2.01115 0.00007 -0.00038 0.00091 0.00053 2.01169 A10 2.15090 -0.00004 0.00017 -0.00041 -0.00024 2.15066 A11 2.12110 -0.00004 0.00020 -0.00049 -0.00029 2.12080 A12 1.92496 0.00002 -0.00007 0.00018 0.00011 1.92507 A13 2.21923 0.00001 0.00007 -0.00007 -0.00000 2.21923 A14 2.13899 -0.00003 0.00000 -0.00011 -0.00011 2.13889 A15 1.93083 -0.00005 0.00001 -0.00022 -0.00021 1.93062 A16 1.88075 -0.00002 -0.00020 0.00000 -0.00020 1.88056 A17 1.91699 0.00007 0.00017 0.00035 0.00052 1.91751 A18 1.92858 -0.00000 -0.00016 0.00004 -0.00012 1.92846 A19 1.88923 0.00002 0.00021 -0.00009 0.00012 1.88935 A20 1.91766 -0.00001 -0.00002 -0.00008 -0.00010 1.91755 A21 1.82847 0.00008 0.00012 -0.00009 0.00004 1.82851 A22 1.95302 0.00004 0.00006 0.00054 0.00060 1.95363 A23 1.96074 -0.00005 -0.00045 0.00034 -0.00010 1.96064 A24 1.90619 -0.00013 0.00012 -0.00059 -0.00047 1.90572 A25 1.94799 -0.00005 0.00008 -0.00043 -0.00035 1.94764 A26 1.86822 0.00010 0.00007 0.00018 0.00025 1.86847 A27 2.08482 0.00008 -0.00014 0.00056 0.00042 2.08524 A28 2.12401 -0.00009 0.00020 -0.00067 -0.00047 2.12354 A29 2.06950 0.00000 -0.00004 0.00004 -0.00001 2.06950 A30 2.07532 0.00004 -0.00003 0.00029 0.00025 2.07557 A31 2.13287 -0.00002 -0.00001 -0.00003 -0.00004 2.13283 A32 2.07300 -0.00002 0.00004 -0.00023 -0.00019 2.07281 A33 2.06726 -0.00002 0.00000 -0.00006 -0.00006 2.06720 A34 2.09079 0.00007 -0.00004 0.00030 0.00026 2.09105 A35 2.12407 -0.00005 0.00006 -0.00028 -0.00022 2.12385 A36 2.06829 -0.00001 0.00005 -0.00037 -0.00032 2.06797 A37 2.06727 -0.00001 -0.00001 0.00011 0.00010 2.06737 A38 2.14643 0.00002 -0.00004 0.00026 0.00022 2.14665 A39 2.09638 0.00002 -0.00013 0.00076 0.00063 2.09702 A40 2.05574 -0.00005 0.00008 -0.00004 0.00004 2.05578 A41 2.09763 0.00005 -0.00015 0.00048 0.00033 2.09796 A42 2.12854 -0.00000 0.00010 -0.00050 -0.00039 2.12815 A43 2.22258 0.00003 -0.00059 0.00088 0.00029 2.22287 A44 2.04749 -0.00001 0.00031 -0.00037 -0.00005 2.04744 A45 2.01312 -0.00002 0.00027 -0.00051 -0.00024 2.01288 A46 1.96764 -0.00001 0.00017 -0.00016 0.00001 1.96765 A47 2.19497 0.00003 -0.00038 0.00057 0.00019 2.19516 A48 2.11912 -0.00002 0.00018 -0.00036 -0.00018 2.11894 A49 1.94967 0.00004 0.00002 0.00010 0.00013 1.94980 A50 2.10260 -0.00003 -0.00003 -0.00008 -0.00011 2.10249 A51 2.23077 -0.00001 0.00003 -0.00006 -0.00003 2.23074 A52 2.00039 -0.00003 0.00002 -0.00002 -0.00000 2.00039 A53 2.09667 0.00004 -0.00003 0.00008 0.00005 2.09672 A54 2.18602 -0.00001 0.00000 -0.00005 -0.00004 2.18598 A55 2.12136 -0.00002 -0.00001 -0.00006 -0.00007 2.12129 A56 2.07944 0.00001 -0.00001 0.00007 0.00006 2.07950 A57 2.08238 0.00001 0.00002 -0.00001 0.00001 2.08239 A58 2.10426 -0.00000 -0.00002 0.00002 0.00001 2.10426 A59 2.10673 0.00001 0.00001 0.00007 0.00007 2.10680 A60 2.07213 -0.00001 0.00001 -0.00009 -0.00008 2.07205 A61 2.08803 -0.00002 0.00000 -0.00008 -0.00007 2.08796 A62 2.10201 -0.00000 -0.00001 -0.00004 -0.00005 2.10196 A63 2.09314 0.00002 0.00000 0.00011 0.00012 2.09326 A64 2.09928 0.00003 0.00001 0.00010 0.00011 2.09939 A65 2.09110 -0.00003 0.00001 -0.00011 -0.00009 2.09101 A66 2.09281 0.00000 -0.00002 0.00000 -0.00002 2.09279 A67 2.08752 -0.00002 -0.00001 -0.00007 -0.00008 2.08745 A68 2.09275 0.00002 0.00000 0.00011 0.00011 2.09286 A69 2.10291 -0.00000 0.00000 -0.00004 -0.00004 2.10288 A70 2.10489 0.00000 -0.00001 0.00003 0.00003 2.10491 A71 2.07833 0.00001 0.00001 0.00003 0.00004 2.07837 A72 2.09997 -0.00002 -0.00001 -0.00006 -0.00007 2.09990 A73 3.14059 0.00006 -0.00067 0.00155 0.00089 3.14148 A74 3.14227 -0.00006 -0.00089 -0.00138 -0.00227 3.14000 D1 -0.00676 -0.00002 0.00187 -0.00317 -0.00130 -0.00805 D2 3.07745 -0.00001 0.00137 -0.00239 -0.00102 3.07643 D3 -0.00020 0.00002 -0.00187 0.00298 0.00111 0.00091 D4 3.12473 0.00001 -0.00049 0.00075 0.00026 3.12499 D5 -2.88234 0.00004 -0.00109 0.00286 0.00177 -2.88057 D6 -0.81909 -0.00005 -0.00084 0.00238 0.00154 -0.81755 D7 1.28306 0.00007 -0.00101 0.00324 0.00223 1.28529 D8 0.00342 0.00002 0.00080 -0.00049 0.00031 0.00373 D9 3.13628 0.00001 -0.00013 0.00034 0.00021 3.13650 D10 -0.01104 -0.00002 -0.00050 0.00016 -0.00035 -0.01139 D11 3.12948 0.00000 -0.00016 0.00041 0.00025 3.12973 D12 -0.01206 0.00000 0.00037 -0.00046 -0.00008 -0.01215 D13 -3.02754 0.00000 0.00013 0.00015 0.00028 -3.02726 D14 0.00534 -0.00002 -0.00074 0.00059 -0.00014 0.00520 D15 -3.12769 -0.00000 0.00017 -0.00022 -0.00005 -3.12773 D16 0.01532 0.00001 0.00009 0.00020 0.00029 0.01561 D17 -3.12526 -0.00001 -0.00024 -0.00003 -0.00027 -3.12553 D18 3.01777 0.00000 0.00036 -0.00051 -0.00016 3.01761 D19 -0.12281 -0.00002 0.00003 -0.00075 -0.00072 -0.12353 D20 1.75077 -0.00004 -0.00042 -0.00040 -0.00082 1.74995 D21 -0.35927 0.00001 -0.00010 -0.00032 -0.00042 -0.35969 D22 -2.44790 -0.00000 -0.00005 -0.00043 -0.00048 -2.44838 D23 -1.23826 -0.00004 -0.00070 0.00032 -0.00037 -1.23863 D24 2.93489 0.00001 -0.00037 0.00040 0.00003 2.93492 D25 0.84626 -0.00000 -0.00032 0.00029 -0.00003 0.84623 D26 0.01209 0.00002 -0.00133 0.00244 0.00111 0.01320 D27 -3.07495 0.00001 -0.00083 0.00167 0.00084 -3.07411 D28 -0.01249 -0.00001 -0.00012 -0.00013 -0.00025 -0.01275 D29 -3.13909 -0.00001 0.00037 -0.00090 -0.00052 -3.13961 D30 1.20475 0.00008 0.00467 0.00132 0.00599 1.21074 D31 -0.89004 0.00006 0.00447 0.00103 0.00550 -0.88454 D32 -2.95228 0.00005 0.00425 0.00144 0.00569 -2.94659 D33 -2.99705 0.00003 0.00432 0.00121 0.00553 -2.99152 D34 1.19135 -0.00000 0.00412 0.00092 0.00504 1.19639 D35 -0.87090 -0.00001 0.00391 0.00133 0.00524 -0.86566 D36 -0.89642 0.00002 0.00433 0.00108 0.00540 -0.89101 D37 -2.99121 -0.00001 0.00413 0.00079 0.00492 -2.98629 D38 1.22974 -0.00002 0.00391 0.00120 0.00511 1.23485 D39 -0.08392 0.00001 -0.00015 -0.00003 -0.00018 -0.08410 D40 -3.11826 0.00003 -0.00035 0.00077 0.00042 -3.11784 D41 1.93245 0.00006 0.00011 -0.00018 -0.00007 1.93238 D42 -1.10188 0.00007 -0.00009 0.00061 0.00052 -1.10135 D43 -2.23917 -0.00002 0.00032 -0.00092 -0.00060 -2.23977 D44 1.00969 -0.00000 0.00012 -0.00012 -0.00001 1.00968 D45 0.13315 -0.00000 -0.00073 0.00140 0.00067 0.13382 D46 -3.00948 -0.00001 -0.00064 0.00091 0.00027 -3.00921 D47 -1.91471 -0.00004 -0.00065 0.00157 0.00092 -1.91379 D48 1.22585 -0.00005 -0.00056 0.00108 0.00052 1.22637 D49 2.28363 0.00008 -0.00089 0.00242 0.00153 2.28516 D50 -0.85901 0.00007 -0.00079 0.00192 0.00113 -0.85787 D51 -3.06351 -0.00000 -0.00012 0.00007 -0.00005 -3.06356 D52 0.00936 0.00002 -0.00015 0.00050 0.00035 0.00970 D53 -0.02582 -0.00002 0.00009 -0.00075 -0.00066 -0.02648 D54 3.04704 -0.00000 0.00006 -0.00032 -0.00026 3.04678 D55 0.02252 0.00002 -0.00054 0.00103 0.00049 0.02301 D56 3.10998 0.00001 0.00014 -0.00012 0.00002 3.11000 D57 -3.01273 0.00003 -0.00073 0.00179 0.00106 -3.01167 D58 0.07474 0.00002 -0.00006 0.00064 0.00058 0.07532 D59 3.13704 0.00001 -0.00043 0.00105 0.00062 3.13766 D60 -0.05412 0.00001 0.00001 0.00012 0.00013 -0.05399 D61 0.06179 -0.00001 -0.00040 0.00063 0.00023 0.06202 D62 -3.12937 -0.00002 0.00004 -0.00030 -0.00026 -3.12963 D63 -3.10524 0.00000 0.00031 -0.00035 -0.00004 -3.10528 D64 0.08740 -0.00001 0.00024 -0.00056 -0.00032 0.08707 D65 0.08657 0.00001 -0.00013 0.00060 0.00047 0.08704 D66 -3.00398 0.00000 -0.00021 0.00040 0.00019 -3.00379 D67 -0.03776 -0.00002 0.00016 -0.00072 -0.00056 -0.03832 D68 3.05032 -0.00000 0.00025 -0.00052 -0.00027 3.05005 D69 3.04374 -0.00002 0.00063 -0.00109 -0.00046 3.04328 D70 -0.04246 -0.00000 -0.00007 0.00011 0.00004 -0.04242 D71 0.07145 -0.00002 0.00014 -0.00098 -0.00084 0.07061 D72 -3.13216 -0.00001 -0.00040 -0.00013 -0.00054 -3.13270 D73 -3.06912 -0.00001 0.00005 -0.00050 -0.00045 -3.06957 D74 0.01045 -0.00001 -0.00049 0.00035 -0.00014 0.01031 D75 0.00725 -0.00001 0.00158 -0.00234 -0.00076 0.00649 D76 3.13295 -0.00001 0.00106 -0.00153 -0.00047 3.13248 D77 -3.11617 0.00000 0.00008 0.00009 0.00017 -3.11600 D78 0.00953 0.00001 -0.00044 0.00090 0.00045 0.00999 D79 -2.97548 -0.00000 -0.00021 -0.00012 -0.00033 -2.97581 D80 0.16381 -0.00000 -0.00017 -0.00023 -0.00040 0.16341 D81 0.18281 -0.00001 0.00034 -0.00097 -0.00063 0.18218 D82 -2.96108 -0.00001 0.00038 -0.00108 -0.00070 -2.96178 D83 -3.13854 -0.00000 0.00002 -0.00010 -0.00008 -3.13862 D84 0.01660 -0.00000 0.00002 -0.00015 -0.00013 0.01648 D85 0.00536 -0.00000 -0.00002 0.00001 -0.00001 0.00534 D86 -3.12268 -0.00000 -0.00002 -0.00004 -0.00006 -3.12274 D87 3.13874 0.00000 -0.00004 0.00014 0.00010 3.13884 D88 -0.00064 0.00000 -0.00004 0.00016 0.00013 -0.00051 D89 -0.00510 0.00000 -0.00000 0.00004 0.00004 -0.00507 D90 3.13870 0.00000 0.00000 0.00006 0.00006 3.13876 D91 -0.00187 -0.00000 0.00002 -0.00006 -0.00004 -0.00191 D92 -3.13892 0.00000 0.00002 -0.00003 -0.00002 -3.13894 D93 3.12644 0.00000 0.00002 -0.00001 0.00001 3.12644 D94 -0.01061 0.00000 0.00002 0.00001 0.00003 -0.01059 D95 -0.00193 0.00000 0.00001 0.00006 0.00007 -0.00186 D96 -3.14156 0.00000 0.00002 0.00010 0.00012 -3.14144 D97 3.13514 0.00000 0.00001 0.00003 0.00005 3.13519 D98 -0.00449 0.00000 0.00002 0.00008 0.00010 -0.00439 D99 0.00218 -0.00000 -0.00003 -0.00001 -0.00004 0.00214 D100 -3.14128 -0.00000 -0.00001 -0.00001 -0.00002 -3.14130 D101 -3.14138 -0.00000 -0.00004 -0.00006 -0.00010 -3.14147 D102 -0.00165 -0.00000 -0.00001 -0.00006 -0.00007 -0.00172 D103 0.00137 0.00000 0.00003 -0.00004 -0.00001 0.00136 D104 3.14072 -0.00000 0.00002 -0.00006 -0.00003 3.14069 D105 -3.13835 -0.00000 0.00000 -0.00003 -0.00003 -3.13838 D106 0.00101 -0.00000 -0.00000 -0.00005 -0.00006 0.00095 Item Value Threshold Converged? Maximum Force 0.000189 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.032503 0.000006 NO RMS Displacement 0.005110 0.000004 NO Predicted change in Energy=-1.510055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179629 5.328170 7.763891 2 9 0 -0.087417 7.413049 1.274908 3 9 0 2.990106 10.133199 4.857532 4 8 0 2.683461 5.901750 5.076119 5 1 0 1.733230 5.731503 5.020372 6 7 0 4.834103 6.200934 1.548209 7 7 0 4.818014 8.210119 2.590185 8 7 0 4.677760 7.207273 3.485206 9 7 0 1.870152 7.710927 8.779844 10 7 0 -0.072229 9.162782 15.981840 11 6 0 4.911231 7.554510 1.448099 12 6 0 4.678107 6.021616 2.846537 13 6 0 4.400204 7.487494 4.868591 14 6 0 2.893996 7.294037 5.172622 15 6 0 2.051539 8.086339 4.120717 16 6 0 1.300027 7.386177 3.173459 17 6 0 0.631155 8.098706 2.186799 18 6 0 0.639656 9.497314 2.156738 19 6 0 1.419567 10.171353 3.076334 20 6 0 2.126544 9.475956 4.018512 21 6 0 2.536001 7.824387 6.501835 22 6 0 2.185036 7.101218 7.627336 23 6 0 1.761055 5.488408 9.391721 24 6 0 1.641645 6.834482 9.766709 25 6 0 1.279318 7.312135 11.108304 26 6 0 1.225493 6.442519 12.206664 27 6 0 0.877701 6.914438 13.463333 28 6 0 0.579939 8.273490 13.635380 29 6 0 0.635011 9.153259 12.544502 30 6 0 0.983419 8.670879 11.292974 31 6 0 0.221060 8.764148 14.929565 32 1 0 5.047617 8.072341 0.508591 33 1 0 4.563261 5.082091 3.365832 34 1 0 1.271309 6.303405 3.144846 35 1 0 -0.006308 10.005325 1.440491 36 1 0 2.545695 8.901763 6.626868 37 1 0 1.602611 4.611902 10.006339 38 1 0 1.466905 5.390762 12.093104 39 1 0 0.839109 6.240058 14.312309 40 1 0 0.403608 10.204068 12.684606 41 1 0 1.028794 9.340827 10.441163 42 1 0 4.699560 8.514513 5.065398 43 1 0 4.968322 6.806372 5.506614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.182835 0.000000 3 F 5.673808 5.450281 0.000000 4 O 2.794093 4.940749 4.248173 0.000000 5 H 2.808709 4.491198 4.580523 0.966971 0.000000 6 N 6.814885 5.075951 5.460279 4.142574 4.678856 7 N 6.483359 5.140868 3.490035 4.008086 4.643839 8 N 5.298947 5.256870 3.645888 2.865768 3.633854 9 N 2.608728 7.761756 4.744074 4.201448 4.250940 10 N 9.343971 14.810659 11.578853 11.711656 11.627000 11 C 7.232391 5.003648 4.686639 4.566958 5.117049 12 C 5.559104 5.207334 4.878377 2.993997 3.671788 13 C 4.239858 5.749682 2.998042 2.346243 3.196763 14 C 3.330109 4.908683 2.858210 1.411418 1.952453 15 C 4.571281 3.623132 2.369270 2.466687 2.540857 16 C 5.106971 2.351642 3.638488 2.781641 2.517280 17 C 6.416977 1.348338 4.103246 4.169742 3.853227 18 C 7.154959 2.377061 3.636379 5.062411 4.855681 19 C 6.782869 3.622758 2.375019 4.881197 4.856948 20 C 5.588811 4.084675 1.371737 3.768771 3.896068 21 C 2.819732 5.862788 2.870637 2.398112 2.686883 22 C 1.778306 6.753859 4.184837 2.862840 2.979346 23 C 1.688405 8.544223 6.606325 4.432393 4.378192 24 C 2.563139 8.685337 6.066292 4.894589 4.873670 25 C 3.991462 9.928435 7.068052 6.352012 6.306135 26 C 4.678716 11.053007 8.410989 7.298135 7.239208 27 C 6.057632 12.236739 9.427752 8.638962 8.568247 28 C 6.760791 12.408344 9.290751 9.127481 9.055945 29 C 6.314379 11.426021 8.099152 8.399118 8.338286 30 C 5.005901 10.153348 6.897832 7.014806 6.967617 31 C 8.184669 13.724805 10.535073 10.552115 10.472616 32 H 8.270139 5.233592 5.233906 5.582384 6.068019 33 H 5.008511 5.606615 5.496697 2.670313 3.341903 34 H 4.807463 2.564004 4.533749 2.425967 2.014458 35 H 8.163301 2.598825 4.546539 6.106716 5.840128 36 H 3.767943 6.147603 2.201019 3.379923 3.645748 37 H 2.423750 9.324189 7.675942 5.209512 5.111793 38 H 4.387935 11.114806 8.784324 7.139971 7.085941 39 H 6.746133 13.122812 10.448740 9.424611 9.348699 40 H 7.151367 11.756364 8.243669 9.033091 8.972859 41 H 4.959195 9.433053 5.970891 6.583986 6.550452 42 H 4.876956 6.204530 2.363384 3.300197 4.067714 43 H 3.880360 6.620868 3.924592 2.494846 3.443487 6 7 8 9 10 6 N 0.000000 7 N 2.263359 0.000000 8 N 2.188405 1.351456 0.000000 9 N 7.960001 6.873933 6.014110 0.000000 10 N 15.529788 14.288403 13.511191 7.599307 0.000000 11 C 1.359463 1.320179 2.079636 7.938962 15.448334 12 C 1.319904 2.207903 1.346729 6.778090 14.316731 13 C 3.587260 2.426496 1.438511 4.663581 12.096014 14 C 4.253852 3.348139 2.456973 3.772811 11.363533 15 C 4.232636 3.164053 2.841420 4.677745 12.097741 16 C 4.066439 3.659961 3.396803 5.644648 13.003616 17 C 4.655546 4.207721 4.342295 6.719652 13.853886 18 C 5.369339 4.393565 4.828602 6.969277 13.847459 19 C 5.455130 3.953760 4.423660 6.227901 13.030532 20 C 4.915185 3.299465 3.455437 5.084421 12.167739 21 C 5.696953 4.545039 3.750735 2.376037 9.922936 22 C 6.692073 5.790952 4.835510 1.341332 8.896237 23 C 8.454112 7.938111 6.807980 2.307788 7.764767 24 C 8.839508 7.967697 6.986719 1.339504 6.854648 25 C 10.259955 9.267529 8.346978 2.435128 5.385436 26 C 11.255359 10.416684 9.410996 3.710464 4.830720 27 C 12.575070 11.637449 10.681256 4.853290 3.507177 28 C 12.980489 11.830538 10.997955 5.055429 2.592689 29 C 12.135363 10.838609 10.109477 4.216461 3.509355 30 C 10.765168 9.521290 8.760796 2.832601 4.831338 31 C 14.384398 13.179500 12.379798 6.453514 1.162846 32 H 2.151408 2.098745 3.121757 8.867949 16.334727 33 H 2.151492 3.232814 2.131609 6.593568 14.046475 34 H 3.905541 4.064766 3.540725 5.838915 13.220043 35 H 6.157480 5.274338 5.826701 7.915268 14.565886 36 H 6.190643 4.683654 4.157768 2.551422 9.717878 37 H 9.192797 8.847900 7.662746 3.343624 7.695597 38 H 11.099063 10.463468 9.365106 4.064906 5.631992 39 H 13.374744 12.534793 11.528093 5.816759 3.487145 40 H 12.636205 11.196434 10.577245 4.859390 3.490337 41 H 10.169756 8.790594 8.139555 2.474761 5.651818 42 H 4.212051 2.496672 2.050942 4.737975 11.931426 43 H 4.006687 3.240163 2.081163 4.596837 11.861289 11 12 13 14 15 11 C 0.000000 12 C 2.087999 0.000000 13 C 3.459105 2.512912 0.000000 14 C 4.243720 3.195744 1.548716 0.000000 15 C 3.950135 3.575678 2.536564 1.563323 0.000000 16 C 4.005745 3.657913 3.534803 2.558492 1.397245 17 C 4.377314 4.596453 4.665974 3.831851 2.399517 18 C 4.745841 5.372651 5.053240 4.362572 2.800264 19 C 4.657331 5.281213 4.393118 3.853222 2.416074 20 C 4.248936 4.451569 3.137856 2.584903 1.395388 21 C 5.590599 4.604324 2.501247 1.475208 2.443981 22 C 6.769090 5.498816 3.559052 2.562308 3.644812 23 C 8.791674 7.185607 5.605370 4.727013 5.883631 24 C 8.967045 7.600633 5.659296 4.783848 5.797618 25 C 10.323231 9.026295 6.978876 6.151409 7.072629 26 C 11.426632 9.985474 8.063380 7.279199 8.292589 27 C 12.690347 11.311789 9.306236 8.540810 9.488716 28 C 12.954029 11.758616 9.595250 8.827937 9.629613 29 C 11.998842 10.963773 8.710399 7.931225 8.608427 30 C 10.658122 9.592268 7.372077 6.557797 7.274877 31 C 14.325182 13.167623 10.968969 10.222707 10.983682 32 H 1.081399 3.131773 4.446435 5.195866 4.692987 33 H 3.148276 1.079613 2.840921 3.308117 3.987994 34 H 4.206335 3.431424 3.763422 2.779630 2.177139 35 H 5.494428 6.307983 6.124433 5.449004 3.885982 36 H 5.850683 5.208966 2.920770 2.195661 2.681398 37 H 9.635839 7.918885 6.518590 5.676825 6.849364 38 H 11.395671 9.808608 8.074287 7.317931 8.436046 39 H 13.557208 12.093369 10.169628 9.426946 10.428197 40 H 12.393462 11.513116 9.189268 8.432094 8.974444 41 H 9.956880 9.056103 6.771618 5.951962 6.524399 42 H 3.748502 3.337415 1.087712 2.181999 2.843901 43 H 4.127289 2.788562 1.092593 2.156895 3.473708 16 17 18 19 20 16 C 0.000000 17 C 1.388735 0.000000 18 C 2.434483 1.398956 0.000000 19 C 2.789432 2.389295 1.381393 0.000000 20 C 2.400921 2.736454 2.382749 1.367880 0.000000 21 C 3.577393 4.724746 5.027392 4.299852 3.010353 22 C 4.549885 5.745343 6.169028 5.542860 4.320464 23 C 6.517734 7.746046 8.347086 7.869607 6.701156 24 C 6.625104 7.750767 8.124426 7.479649 6.344625 25 C 7.935217 8.979535 9.236596 8.526860 7.460902 26 C 9.082667 10.173195 10.520266 9.864320 8.778352 27 C 10.309336 11.341230 11.600302 10.899123 9.865375 28 C 10.524146 11.450030 11.543853 10.761056 9.814380 29 C 9.559355 10.411249 10.393461 9.555012 8.661483 30 C 8.226617 9.130931 9.179977 8.363900 7.407609 31 C 11.885663 12.766717 12.800697 11.996488 11.099036 32 H 4.649384 4.724639 4.917016 4.915475 4.777274 33 H 3.999314 5.094266 6.029160 5.988924 5.066520 34 H 1.083531 2.133250 3.402410 3.871395 3.399970 35 H 3.401415 2.144418 1.090117 2.176388 3.387548 36 H 3.971740 4.901487 4.895888 3.935266 2.703498 37 H 7.380814 8.616655 9.295739 8.886281 7.732244 38 H 9.141640 10.303704 10.783296 10.205804 9.073200 39 H 11.207141 12.268896 12.586000 11.918019 10.866958 40 H 9.960220 10.709261 10.554204 9.661891 8.865654 41 H 7.530853 8.356764 8.295036 7.421805 6.517190 42 H 4.050852 5.001115 5.090090 4.178499 2.939516 43 H 4.385906 5.612693 6.099195 5.461046 4.173347 21 22 23 24 25 21 C 0.000000 22 C 1.383077 0.000000 23 C 3.795891 2.427751 0.000000 24 C 3.526923 2.223362 1.402423 0.000000 25 C 4.802209 3.603048 2.550432 1.469459 0.000000 26 C 6.014322 4.724919 3.020109 2.506033 1.401971 27 C 7.213905 5.983551 4.403623 3.775584 2.421905 28 C 7.410489 6.328283 5.211560 4.261993 2.792750 29 C 6.472518 5.549052 4.963781 3.755818 2.422299 30 C 5.107061 4.164688 3.787823 2.476914 1.402799 31 C 8.790264 7.742422 6.615872 5.691815 4.222592 32 H 6.502973 7.733949 9.817749 9.942116 11.275278 33 H 4.632978 5.281405 6.657987 7.251064 8.700761 34 H 3.896435 4.643717 6.318823 6.653439 8.027095 35 H 6.069351 7.177247 9.313870 9.060678 10.117940 36 H 1.084650 2.091166 4.462182 3.866466 4.920762 37 H 4.844877 3.492216 1.082184 2.235802 2.934298 38 H 6.190944 4.835748 2.719103 2.743534 2.167186 39 H 8.148194 6.873281 5.062326 4.654019 3.407167 40 H 6.959643 6.194929 5.909585 4.626118 3.408060 41 H 4.482139 3.777615 4.059392 2.666878 2.150216 42 H 2.687120 3.857947 6.042285 5.854543 7.047019 43 H 2.818334 3.511563 5.207461 5.405181 6.726327 26 27 28 29 30 26 C 0.000000 27 C 1.386681 0.000000 28 C 2.410482 1.401886 0.000000 29 C 2.794801 2.432173 1.402513 0.000000 30 C 2.420541 2.794051 2.409892 1.385785 0.000000 31 C 3.716589 2.449987 1.429843 2.451793 3.716811 32 H 12.414099 13.658487 13.867703 12.864782 11.540315 33 H 9.547344 10.904145 11.468021 10.782093 9.409264 34 H 9.063002 10.344054 10.696286 9.842767 8.489982 35 H 11.407077 12.445232 12.331191 11.155105 9.991583 36 H 6.238986 7.312245 7.306037 6.223532 4.926110 37 H 2.887007 4.216394 5.255762 5.291734 4.302805 38 H 1.085067 2.132201 3.387543 3.879715 3.410739 39 H 2.150354 1.084914 2.158761 3.413728 3.878931 40 H 3.879841 3.413626 2.159211 1.085070 2.150229 41 H 3.399393 3.878621 3.397602 2.148087 1.084652 42 H 8.207313 9.364409 9.511780 8.536132 7.253748 43 H 7.683218 8.947304 9.353458 8.591701 7.268961 31 32 33 34 35 31 C 0.000000 32 H 15.222967 0.000000 33 H 12.889227 4.164135 0.000000 34 H 12.084613 4.933506 3.518152 0.000000 35 H 13.547964 5.490630 6.987569 4.270988 0.000000 36 H 8.623088 6.661896 5.412469 4.527692 5.884647 37 H 6.586956 10.679416 7.285798 7.074675 10.249458 38 H 4.580107 12.418264 9.265418 8.996804 11.702252 39 H 2.670958 14.546870 11.620480 11.176003 13.437845 40 H 2.673300 13.204787 11.418270 10.342876 11.253339 41 H 4.596819 10.789624 8.982739 7.907021 9.084333 42 H 10.836100 4.591421 3.832574 4.508928 6.124350 43 H 10.731327 5.156471 2.778519 4.415748 7.177298 36 37 38 39 40 36 H 0.000000 37 H 5.541944 0.000000 38 H 6.585640 2.231507 0.000000 39 H 8.310423 4.666392 2.457704 0.000000 40 H 6.555969 6.315302 4.964714 4.307256 0.000000 41 H 4.128271 4.783417 4.303936 4.963519 2.483762 42 H 2.688361 7.016721 8.342453 10.275291 8.908542 43 H 3.393339 6.032515 7.592478 9.742248 9.159941 41 42 43 41 H 0.000000 42 H 6.561720 0.000000 43 H 6.803905 1.784559 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397672 0.0578609 0.0550133 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.6285051547 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.5836817847 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000769 -0.001199 0.000950 Rot= 1.000000 0.000032 0.000011 -0.000018 Ang= 0.00 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2889 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3182 1049. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682203 A.U. after 9 cycles NFock= 9 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 0.000037015 0.000046655 0.000040486 2 9 -0.000015313 -0.000034699 -0.000043409 3 9 -0.000013520 -0.000001492 -0.000004325 4 8 -0.000036731 0.000016916 -0.000008617 5 1 0.000026903 0.000016061 -0.000001486 6 7 -0.000006032 0.000083144 -0.000053801 7 7 0.000039513 -0.000152519 -0.000066180 8 7 0.000052846 -0.000054423 0.000066257 9 7 0.000028792 0.000015912 0.000037255 10 7 0.000044934 0.000007079 0.000026173 11 6 0.000012822 0.000097049 -0.000168234 12 6 -0.000013695 0.000026202 0.000153097 13 6 -0.000025293 0.000007540 0.000019131 14 6 -0.000108689 0.000028343 0.000045314 15 6 0.000037511 -0.000033943 0.000036381 16 6 0.000034100 0.000027105 0.000012488 17 6 -0.000008971 0.000066949 0.000015250 18 6 -0.000001864 -0.000086104 -0.000003421 19 6 -0.000008345 0.000099835 0.000035120 20 6 0.000016018 -0.000051905 -0.000015868 21 6 -0.000007030 -0.000060807 -0.000012162 22 6 -0.000013924 -0.000038583 -0.000069616 23 6 -0.000032259 -0.000019321 -0.000092799 24 6 0.000004874 0.000034017 0.000068181 25 6 -0.000006584 0.000018700 -0.000001764 26 6 0.000008677 -0.000012214 -0.000048709 27 6 -0.000009275 0.000035288 0.000045508 28 6 0.000050352 -0.000026736 -0.000008331 29 6 -0.000010510 0.000023259 0.000039884 30 6 0.000022411 -0.000061221 -0.000037087 31 6 -0.000091533 -0.000005046 -0.000025916 32 1 0.000002681 0.000004183 -0.000024240 33 1 -0.000001363 0.000004579 0.000026876 34 1 -0.000015962 -0.000007612 0.000030894 35 1 -0.000005198 -0.000007111 -0.000004164 36 1 -0.000008221 -0.000000189 0.000002716 37 1 0.000001777 -0.000012881 -0.000001173 38 1 -0.000004041 0.000002220 0.000000810 39 1 0.000002492 0.000003640 -0.000003637 40 1 0.000004206 -0.000009377 0.000000071 41 1 -0.000002061 0.000004039 -0.000003351 42 1 0.000021737 -0.000000133 -0.000020179 43 1 -0.000003248 0.000007600 0.000016582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168234 RMS 0.000042564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164515 RMS 0.000034543 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 1 3 2 4 5 6 7 8 9 DE= -3.08D-07 DEPred=-1.51D-06 R= 2.04D-01 Trust test= 2.04D-01 RLast= 1.75D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00432 0.00812 0.01077 0.01150 0.01189 Eigenvalues --- 0.01278 0.01475 0.01574 0.01668 0.01783 Eigenvalues --- 0.01794 0.01833 0.01937 0.02021 0.02063 Eigenvalues --- 0.02063 0.02081 0.02117 0.02127 0.02133 Eigenvalues --- 0.02160 0.02166 0.02167 0.02177 0.02197 Eigenvalues --- 0.02200 0.02213 0.02237 0.02267 0.02293 Eigenvalues --- 0.02327 0.02471 0.02485 0.02524 0.02666 Eigenvalues --- 0.03316 0.05317 0.05495 0.06588 0.07179 Eigenvalues --- 0.07889 0.08369 0.09237 0.11456 0.12864 Eigenvalues --- 0.15760 0.15958 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16019 0.16088 Eigenvalues --- 0.16233 0.17285 0.20874 0.22037 0.22210 Eigenvalues --- 0.22556 0.22956 0.23311 0.23518 0.23593 Eigenvalues --- 0.23689 0.24003 0.24778 0.24888 0.24958 Eigenvalues --- 0.24993 0.25058 0.25400 0.25760 0.25891 Eigenvalues --- 0.27023 0.28090 0.28699 0.32848 0.34358 Eigenvalues --- 0.34418 0.34884 0.34934 0.35052 0.35236 Eigenvalues --- 0.35299 0.35310 0.35373 0.35507 0.35671 Eigenvalues --- 0.35734 0.35790 0.35955 0.36645 0.37230 Eigenvalues --- 0.40204 0.40564 0.41055 0.41557 0.42310 Eigenvalues --- 0.43498 0.43600 0.44257 0.45332 0.45453 Eigenvalues --- 0.46277 0.46519 0.46675 0.46711 0.48229 Eigenvalues --- 0.48606 0.49764 0.51305 0.51797 0.52268 Eigenvalues --- 0.53202 0.53858 0.54197 0.55916 0.56489 Eigenvalues --- 0.60062 0.67215 1.26132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.46586596D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58593 0.48304 -0.05326 -0.01776 0.01063 RFO-DIIS coefs: -0.00857 Iteration 1 RMS(Cart)= 0.00284577 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36051 -0.00005 -0.00010 -0.00002 -0.00012 3.36039 R2 3.19062 -0.00005 0.00001 -0.00019 -0.00018 3.19044 R3 2.54799 0.00006 0.00002 0.00008 0.00011 2.54810 R4 2.59221 -0.00001 0.00008 0.00003 0.00011 2.59231 R5 1.82731 -0.00003 0.00010 -0.00016 -0.00006 1.82725 R6 2.66719 -0.00003 -0.00023 0.00018 -0.00005 2.66714 R7 2.56901 -0.00001 -0.00004 0.00003 -0.00001 2.56900 R8 2.49426 0.00016 0.00004 0.00010 0.00015 2.49440 R9 2.55388 0.00008 0.00002 0.00003 0.00005 2.55393 R10 2.49478 0.00002 0.00002 0.00000 0.00002 2.49480 R11 2.54495 -0.00009 -0.00002 -0.00007 -0.00010 2.54485 R12 2.71839 0.00008 0.00001 0.00010 0.00011 2.71850 R13 2.53475 0.00004 0.00001 0.00009 0.00010 2.53485 R14 2.53130 0.00002 -0.00006 0.00004 -0.00002 2.53128 R15 2.19746 0.00002 -0.00002 0.00003 0.00001 2.19747 R16 2.04355 0.00002 0.00003 -0.00000 0.00003 2.04358 R17 2.04017 0.00001 0.00004 -0.00004 -0.00000 2.04017 R18 2.92665 0.00009 0.00009 0.00006 0.00014 2.92679 R19 2.05548 0.00000 0.00002 -0.00002 -0.00000 2.05547 R20 2.06470 0.00000 0.00003 -0.00003 0.00000 2.06471 R21 2.95425 -0.00007 0.00002 -0.00028 -0.00026 2.95399 R22 2.78774 -0.00006 0.00006 -0.00014 -0.00008 2.78766 R23 2.64041 -0.00004 0.00002 -0.00005 -0.00004 2.64037 R24 2.63690 -0.00001 -0.00003 -0.00004 -0.00007 2.63683 R25 2.62433 0.00000 -0.00001 0.00001 -0.00000 2.62433 R26 2.04758 0.00001 0.00002 -0.00001 0.00000 2.04758 R27 2.64364 -0.00004 -0.00011 0.00003 -0.00008 2.64356 R28 2.61045 0.00006 0.00002 0.00015 0.00018 2.61063 R29 2.06002 0.00000 0.00002 -0.00001 0.00001 2.06003 R30 2.58492 0.00004 0.00008 0.00000 0.00009 2.58500 R31 2.61364 -0.00004 -0.00002 -0.00006 -0.00008 2.61356 R32 2.04969 -0.00000 -0.00001 0.00002 0.00001 2.04970 R33 2.65020 0.00004 0.00003 0.00009 0.00012 2.65031 R34 2.04503 0.00001 0.00002 -0.00000 0.00002 2.04505 R35 2.77688 -0.00002 -0.00004 0.00001 -0.00003 2.77685 R36 2.64934 -0.00001 -0.00003 0.00002 -0.00001 2.64933 R37 2.65091 -0.00004 -0.00003 -0.00002 -0.00005 2.65085 R38 2.62045 0.00004 0.00001 0.00005 0.00006 2.62051 R39 2.05048 -0.00000 0.00004 -0.00005 -0.00002 2.05046 R40 2.64918 -0.00002 -0.00003 -0.00001 -0.00004 2.64914 R41 2.05019 -0.00001 0.00002 -0.00004 -0.00002 2.05018 R42 2.65036 -0.00001 -0.00003 0.00002 -0.00000 2.65036 R43 2.70201 0.00001 0.00005 -0.00004 0.00002 2.70203 R44 2.61875 0.00004 0.00003 0.00002 0.00005 2.61880 R45 2.05048 -0.00001 0.00002 -0.00004 -0.00002 2.05046 R46 2.04970 0.00001 0.00002 -0.00001 0.00001 2.04970 A1 1.55096 0.00001 0.00004 -0.00000 0.00004 1.55100 A2 1.90096 -0.00002 -0.00011 0.00010 -0.00001 1.90095 A3 1.78688 0.00007 0.00012 0.00001 0.00013 1.78701 A4 1.78416 0.00015 0.00013 0.00013 0.00026 1.78442 A5 1.91686 -0.00008 -0.00006 -0.00008 -0.00014 1.91672 A6 2.10873 0.00013 0.00012 0.00012 0.00024 2.10897 A7 2.24928 -0.00006 -0.00005 -0.00003 -0.00009 2.24919 A8 1.95590 -0.00001 0.00002 -0.00002 0.00000 1.95590 A9 2.01169 -0.00014 -0.00015 -0.00010 -0.00026 2.01143 A10 2.15066 0.00006 0.00007 0.00003 0.00010 2.15076 A11 2.12080 0.00008 0.00008 0.00007 0.00015 2.12096 A12 1.92507 0.00000 -0.00004 0.00005 0.00001 1.92508 A13 2.21923 0.00003 -0.00001 0.00009 0.00008 2.21931 A14 2.13889 -0.00003 0.00005 -0.00014 -0.00009 2.13879 A15 1.93062 0.00009 0.00008 0.00009 0.00017 1.93079 A16 1.88056 -0.00003 0.00013 -0.00018 -0.00005 1.88051 A17 1.91751 -0.00003 -0.00025 0.00020 -0.00005 1.91746 A18 1.92846 0.00002 0.00008 0.00004 0.00012 1.92858 A19 1.88935 -0.00005 -0.00009 -0.00004 -0.00013 1.88922 A20 1.91755 0.00001 0.00005 -0.00010 -0.00006 1.91750 A21 1.82851 -0.00000 -0.00006 0.00011 0.00004 1.82855 A22 1.95363 -0.00003 -0.00027 0.00026 -0.00001 1.95362 A23 1.96064 -0.00002 0.00005 -0.00025 -0.00019 1.96045 A24 1.90572 0.00004 0.00021 -0.00011 0.00010 1.90582 A25 1.94764 -0.00000 0.00016 -0.00025 -0.00009 1.94755 A26 1.86847 0.00002 -0.00009 0.00024 0.00015 1.86862 A27 2.08524 -0.00007 -0.00016 0.00017 0.00001 2.08525 A28 2.12354 0.00007 0.00017 -0.00009 0.00008 2.12362 A29 2.06950 0.00000 0.00001 -0.00006 -0.00006 2.06944 A30 2.07557 0.00002 -0.00009 0.00008 -0.00000 2.07557 A31 2.13283 -0.00003 0.00002 -0.00003 -0.00001 2.13282 A32 2.07281 0.00001 0.00006 -0.00002 0.00004 2.07285 A33 2.06720 -0.00000 0.00003 -0.00005 -0.00002 2.06718 A34 2.09105 0.00002 -0.00010 0.00014 0.00004 2.09109 A35 2.12385 -0.00001 0.00008 -0.00010 -0.00002 2.12383 A36 2.06797 0.00003 0.00009 0.00010 0.00019 2.06816 A37 2.06737 -0.00002 -0.00002 -0.00012 -0.00014 2.06723 A38 2.14665 -0.00000 -0.00007 0.00003 -0.00005 2.14661 A39 2.09702 -0.00005 -0.00017 -0.00018 -0.00036 2.09666 A40 2.05578 -0.00000 0.00001 -0.00017 -0.00016 2.05562 A41 2.09796 -0.00001 -0.00011 0.00005 -0.00006 2.09790 A42 2.12815 0.00001 0.00011 0.00014 0.00024 2.12840 A43 2.22287 -0.00010 -0.00006 -0.00019 -0.00025 2.22262 A44 2.04744 0.00006 -0.00000 0.00010 0.00010 2.04754 A45 2.01288 0.00005 0.00006 0.00009 0.00015 2.01303 A46 1.96765 0.00001 -0.00002 0.00002 -0.00000 1.96765 A47 2.19516 -0.00007 -0.00004 -0.00009 -0.00012 2.19504 A48 2.11894 0.00006 0.00005 0.00007 0.00012 2.11907 A49 1.94980 0.00001 -0.00005 0.00010 0.00005 1.94984 A50 2.10249 -0.00002 0.00006 -0.00009 -0.00004 2.10246 A51 2.23074 0.00000 0.00000 0.00000 0.00000 2.23074 A52 2.00039 -0.00002 0.00001 -0.00009 -0.00008 2.00031 A53 2.09672 0.00000 -0.00003 0.00008 0.00006 2.09677 A54 2.18598 0.00002 0.00001 0.00000 0.00002 2.18600 A55 2.12129 0.00001 0.00003 -0.00000 0.00003 2.12132 A56 2.07950 -0.00002 -0.00002 -0.00002 -0.00004 2.07946 A57 2.08239 0.00000 -0.00001 0.00002 0.00001 2.08240 A58 2.10426 -0.00000 0.00000 -0.00001 -0.00001 2.10425 A59 2.10680 0.00000 -0.00003 0.00006 0.00002 2.10682 A60 2.07205 0.00000 0.00003 -0.00004 -0.00001 2.07203 A61 2.08796 -0.00000 0.00003 -0.00004 -0.00001 2.08795 A62 2.10196 0.00000 0.00002 -0.00002 0.00000 2.10196 A63 2.09326 -0.00000 -0.00005 0.00006 0.00001 2.09326 A64 2.09939 -0.00000 -0.00005 0.00007 0.00002 2.09940 A65 2.09101 0.00001 0.00003 -0.00004 -0.00000 2.09100 A66 2.09279 -0.00000 0.00002 -0.00003 -0.00001 2.09277 A67 2.08745 -0.00000 0.00004 -0.00005 -0.00002 2.08743 A68 2.09286 0.00000 -0.00005 0.00006 0.00001 2.09287 A69 2.10288 0.00000 0.00001 -0.00001 0.00000 2.10288 A70 2.10491 0.00000 -0.00001 0.00002 0.00001 2.10492 A71 2.07837 -0.00000 -0.00002 0.00004 0.00001 2.07838 A72 2.09990 -0.00000 0.00003 -0.00005 -0.00002 2.09988 A73 3.14148 -0.00001 -0.00020 0.00002 -0.00018 3.14130 A74 3.14000 0.00009 0.00110 0.00081 0.00191 3.14191 D1 -0.00805 0.00003 0.00034 0.00056 0.00090 -0.00715 D2 3.07643 0.00003 0.00028 0.00062 0.00090 3.07733 D3 0.00091 -0.00003 -0.00028 -0.00061 -0.00088 0.00002 D4 3.12499 -0.00001 -0.00008 -0.00013 -0.00021 3.12478 D5 -2.88057 -0.00001 -0.00050 0.00066 0.00016 -2.88042 D6 -0.81755 0.00002 -0.00042 0.00072 0.00030 -0.81725 D7 1.28529 0.00000 -0.00069 0.00104 0.00035 1.28563 D8 0.00373 -0.00000 -0.00024 0.00038 0.00014 0.00387 D9 3.13650 -0.00000 -0.00007 0.00001 -0.00006 3.13644 D10 -0.01139 0.00001 0.00021 -0.00016 0.00005 -0.01133 D11 3.12973 0.00000 -0.00008 0.00001 -0.00007 3.12966 D12 -0.01215 0.00001 -0.00002 0.00030 0.00028 -0.01186 D13 -3.02726 0.00002 -0.00012 0.00030 0.00018 -3.02709 D14 0.00520 -0.00001 0.00016 -0.00043 -0.00026 0.00493 D15 -3.12773 -0.00000 -0.00000 -0.00007 -0.00007 -3.12780 D16 0.01561 -0.00002 -0.00013 -0.00009 -0.00022 0.01539 D17 -3.12553 -0.00001 0.00015 -0.00025 -0.00011 -3.12563 D18 3.01761 -0.00001 -0.00000 -0.00007 -0.00008 3.01754 D19 -0.12353 0.00000 0.00027 -0.00023 0.00004 -0.12349 D20 1.74995 0.00004 0.00042 0.00009 0.00051 1.75046 D21 -0.35969 -0.00002 0.00019 0.00011 0.00030 -0.35939 D22 -2.44838 0.00001 0.00020 0.00023 0.00043 -2.44795 D23 -1.23863 0.00004 0.00030 0.00008 0.00038 -1.23825 D24 2.93492 -0.00001 0.00007 0.00010 0.00017 2.93509 D25 0.84623 0.00001 0.00008 0.00022 0.00030 0.84652 D26 0.01320 -0.00003 -0.00031 -0.00034 -0.00065 0.01254 D27 -3.07411 -0.00002 -0.00025 -0.00039 -0.00064 -3.07476 D28 -0.01275 0.00000 0.00010 -0.00013 -0.00003 -0.01278 D29 -3.13961 0.00001 0.00017 0.00004 0.00020 -3.13941 D30 1.21074 -0.00004 -0.00314 0.00029 -0.00285 1.20789 D31 -0.88454 -0.00002 -0.00290 -0.00002 -0.00292 -0.88746 D32 -2.94659 -0.00006 -0.00302 -0.00009 -0.00311 -2.94970 D33 -2.99152 -0.00000 -0.00287 0.00014 -0.00273 -2.99425 D34 1.19639 0.00001 -0.00263 -0.00017 -0.00280 1.19359 D35 -0.86566 -0.00003 -0.00275 -0.00023 -0.00299 -0.86865 D36 -0.89101 -0.00001 -0.00282 0.00001 -0.00281 -0.89382 D37 -2.98629 0.00000 -0.00258 -0.00030 -0.00288 -2.98917 D38 1.23485 -0.00004 -0.00270 -0.00036 -0.00307 1.23178 D39 -0.08410 -0.00000 -0.00009 0.00062 0.00053 -0.08357 D40 -3.11784 -0.00002 -0.00029 0.00046 0.00018 -3.11766 D41 1.93238 -0.00000 -0.00019 0.00083 0.00064 1.93303 D42 -1.10135 -0.00001 -0.00039 0.00068 0.00029 -1.10106 D43 -2.23977 0.00003 0.00008 0.00060 0.00068 -2.23909 D44 1.00968 0.00002 -0.00012 0.00045 0.00032 1.01000 D45 0.13382 0.00000 -0.00017 0.00001 -0.00016 0.13365 D46 -3.00921 0.00000 -0.00002 -0.00016 -0.00018 -3.00939 D47 -1.91379 0.00002 -0.00024 0.00021 -0.00003 -1.91382 D48 1.22637 0.00002 -0.00009 0.00004 -0.00005 1.22632 D49 2.28516 -0.00003 -0.00054 0.00034 -0.00019 2.28496 D50 -0.85787 -0.00003 -0.00039 0.00018 -0.00021 -0.85808 D51 -3.06356 -0.00001 0.00006 -0.00034 -0.00028 -3.06384 D52 0.00970 0.00000 -0.00016 0.00026 0.00011 0.00981 D53 -0.02648 0.00000 0.00027 -0.00020 0.00007 -0.02641 D54 3.04678 0.00002 0.00005 0.00041 0.00046 3.04724 D55 0.02301 -0.00000 -0.00012 0.00008 -0.00003 0.02298 D56 3.11000 0.00001 -0.00007 0.00056 0.00049 3.11049 D57 -3.01167 -0.00001 -0.00030 -0.00008 -0.00039 -3.01206 D58 0.07532 0.00001 -0.00026 0.00040 0.00014 0.07546 D59 3.13766 -0.00001 -0.00020 0.00011 -0.00009 3.13757 D60 -0.05399 -0.00001 -0.00005 -0.00006 -0.00011 -0.05411 D61 0.06202 -0.00002 0.00001 -0.00047 -0.00046 0.06156 D62 -3.12963 -0.00002 0.00017 -0.00065 -0.00048 -3.13011 D63 -3.10528 0.00000 -0.00003 -0.00003 -0.00005 -3.10534 D64 0.08707 0.00000 0.00011 -0.00016 -0.00005 0.08702 D65 0.08704 0.00000 -0.00018 0.00015 -0.00003 0.08701 D66 -3.00379 0.00000 -0.00005 0.00002 -0.00003 -3.00381 D67 -0.03832 0.00001 0.00020 0.00002 0.00023 -0.03810 D68 3.05005 0.00001 0.00006 0.00016 0.00022 3.05027 D69 3.04328 0.00000 0.00007 0.00018 0.00025 3.04352 D70 -0.04242 -0.00001 0.00002 -0.00031 -0.00029 -0.04271 D71 0.07061 -0.00001 0.00031 -0.00066 -0.00035 0.07026 D72 -3.13270 -0.00001 0.00024 -0.00060 -0.00035 -3.13305 D73 -3.06957 -0.00001 0.00017 -0.00050 -0.00033 -3.06990 D74 0.01031 -0.00001 0.00009 -0.00044 -0.00034 0.00997 D75 0.00649 0.00002 0.00017 0.00057 0.00074 0.00722 D76 3.13248 0.00002 0.00010 0.00039 0.00049 3.13297 D77 -3.11600 -0.00000 -0.00005 0.00005 -0.00000 -3.11600 D78 0.00999 -0.00001 -0.00012 -0.00013 -0.00025 0.00974 D79 -2.97581 -0.00001 0.00013 -0.00047 -0.00034 -2.97615 D80 0.16341 -0.00001 0.00016 -0.00056 -0.00039 0.16301 D81 0.18218 -0.00000 0.00021 -0.00029 -0.00008 0.18210 D82 -2.96178 -0.00000 0.00024 -0.00037 -0.00013 -2.96192 D83 -3.13862 -0.00000 0.00004 -0.00011 -0.00007 -3.13870 D84 0.01648 -0.00000 0.00006 -0.00016 -0.00010 0.01638 D85 0.00534 -0.00000 0.00001 -0.00003 -0.00002 0.00532 D86 -3.12274 -0.00000 0.00003 -0.00007 -0.00004 -3.12279 D87 3.13884 0.00000 -0.00004 0.00010 0.00005 3.13890 D88 -0.00051 0.00000 -0.00006 0.00013 0.00007 -0.00044 D89 -0.00507 0.00000 -0.00001 0.00002 0.00000 -0.00506 D90 3.13876 0.00000 -0.00003 0.00005 0.00002 3.13879 D91 -0.00191 0.00000 0.00002 0.00002 0.00003 -0.00188 D92 -3.13894 -0.00000 0.00000 -0.00000 0.00000 -3.13894 D93 3.12644 0.00000 -0.00000 0.00006 0.00006 3.12650 D94 -0.01059 0.00000 -0.00002 0.00004 0.00003 -0.01056 D95 -0.00186 -0.00000 -0.00003 0.00000 -0.00003 -0.00189 D96 -3.14144 -0.00000 -0.00006 0.00000 -0.00006 -3.14150 D97 3.13519 -0.00000 -0.00002 0.00002 0.00000 3.13519 D98 -0.00439 -0.00000 -0.00005 0.00002 -0.00002 -0.00441 D99 0.00214 0.00000 0.00003 -0.00001 0.00002 0.00215 D100 -3.14130 0.00000 0.00001 0.00001 0.00002 -3.14129 D101 -3.14147 0.00000 0.00005 -0.00001 0.00004 -3.14143 D102 -0.00172 0.00000 0.00004 0.00000 0.00004 -0.00168 D103 0.00136 -0.00000 -0.00000 0.00000 -0.00000 0.00136 D104 3.14069 -0.00000 0.00001 -0.00003 -0.00002 3.14067 D105 -3.13838 0.00000 0.00001 -0.00001 -0.00000 -3.13838 D106 0.00095 -0.00000 0.00003 -0.00005 -0.00002 0.00093 Item Value Threshold Converged? Maximum Force 0.000165 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.017120 0.000006 NO RMS Displacement 0.002846 0.000004 NO Predicted change in Energy=-7.321118D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180405 5.329980 7.762489 2 9 0 -0.089273 7.413174 1.275944 3 9 0 2.988886 10.135462 4.856444 4 8 0 2.684067 5.904141 5.076051 5 1 0 1.733954 5.733440 5.020206 6 7 0 4.836837 6.194846 1.551713 7 7 0 4.818918 8.206930 2.587663 8 7 0 4.678695 7.206745 3.485701 9 7 0 1.870628 7.712129 8.779726 10 7 0 -0.070674 9.160012 15.982811 11 6 0 4.913047 7.548158 1.447460 12 6 0 4.680302 6.019251 2.850563 13 6 0 4.400090 7.490736 4.868167 14 6 0 2.893914 7.296526 5.172257 15 6 0 2.050975 8.088128 4.120417 16 6 0 1.299178 7.387423 3.173815 17 6 0 0.629520 8.099417 2.187302 18 6 0 0.637451 9.497978 2.156893 19 6 0 1.417500 10.172828 3.075915 20 6 0 2.125343 9.477707 4.017714 21 6 0 2.535845 7.826659 6.501490 22 6 0 2.185349 7.103028 7.626790 23 6 0 1.760799 5.489236 9.390052 24 6 0 1.641825 6.835139 9.766022 25 6 0 1.279379 7.311966 11.107863 26 6 0 1.224852 6.441596 12.205584 27 6 0 0.877028 6.912825 13.462539 28 6 0 0.579921 8.271890 13.635457 29 6 0 0.635698 9.152405 12.545220 30 6 0 0.984151 8.670706 11.293416 31 6 0 0.220948 8.761825 14.929898 32 1 0 5.049588 8.063282 0.506472 33 1 0 4.565811 5.081232 3.372650 34 1 0 1.270535 6.304632 3.145795 35 1 0 -0.009109 10.005419 1.440772 36 1 0 2.545084 8.904028 6.626674 37 1 0 1.602073 4.612332 10.004045 38 1 0 1.465700 5.389792 12.091343 39 1 0 0.837889 6.237872 14.311025 40 1 0 0.404814 10.203226 12.686004 41 1 0 1.030049 9.341238 10.442089 42 1 0 4.698400 8.518603 5.062105 43 1 0 4.968607 6.812058 5.508440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.180975 0.000000 3 F 5.673746 5.450311 0.000000 4 O 2.792899 4.940588 4.247966 0.000000 5 H 2.807528 4.490564 4.580334 0.966939 0.000000 6 N 6.810166 5.082020 5.464853 4.140035 4.676668 7 N 6.482085 5.142081 3.495086 4.006557 4.642458 8 N 5.296661 5.259198 3.648530 2.864356 3.632745 9 N 2.608710 7.761271 4.745016 4.200918 4.250632 10 N 9.343992 14.810258 11.580520 11.710965 11.626555 11 C 7.229609 5.007079 4.692304 4.564846 5.115110 12 C 5.554422 5.212609 4.881356 2.991822 3.670151 13 C 4.239454 5.750171 2.997701 2.346324 3.196793 14 C 3.329520 4.908591 2.858026 1.411392 1.952399 15 C 4.570429 3.623155 2.369175 2.466545 2.540605 16 C 5.105444 2.351675 3.638416 2.781465 2.516714 17 C 6.415429 1.348394 4.103218 4.169565 3.852657 18 C 7.153714 2.377100 3.636373 5.062192 4.855165 19 C 6.782269 3.622976 2.375064 4.881232 4.856807 20 C 5.588382 4.084621 1.371793 3.768637 3.895858 21 C 2.819550 5.862469 2.870887 2.397899 2.686781 22 C 1.778240 6.753025 4.185229 2.862223 2.978894 23 C 1.688311 8.541842 6.606755 4.431160 4.376747 24 C 2.563146 8.684023 6.067178 4.893757 4.872884 25 C 3.991446 9.927240 7.069284 6.351210 6.305390 26 C 4.678661 11.051151 8.412272 7.297151 7.238116 27 C 6.057620 12.235080 9.429220 8.638056 8.567278 28 C 6.760779 12.407368 9.292313 9.126724 9.055278 29 C 6.314393 11.425721 8.100689 8.398542 8.337944 30 C 5.005888 10.152998 6.899208 7.014216 6.967273 31 C 8.184668 13.723905 10.536737 10.551380 10.471977 32 H 8.267584 5.236661 5.240485 5.580201 6.065921 33 H 5.002272 5.612836 5.498507 2.668279 3.340544 34 H 4.805380 2.564037 4.533685 2.425769 2.013563 35 H 8.161973 2.598717 4.546614 6.106466 5.839556 36 H 3.767875 6.147585 2.201613 3.379803 3.645723 37 H 2.423646 9.321219 7.676327 5.208129 5.110081 38 H 4.387865 11.112375 8.785513 7.138858 7.084563 39 H 6.746105 13.120758 10.450219 9.423613 9.347550 40 H 7.151380 11.756614 8.245242 9.032636 8.972739 41 H 4.959210 9.433374 5.972207 6.583599 6.550458 42 H 4.878493 6.203129 2.361984 3.300476 4.067779 43 H 3.879609 6.622501 3.922934 2.496076 3.444527 6 7 8 9 10 6 N 0.000000 7 N 2.263182 0.000000 8 N 2.188437 1.351482 0.000000 9 N 7.958939 6.875964 6.013930 0.000000 10 N 15.528441 14.291483 13.511089 7.599307 0.000000 11 C 1.359459 1.320191 2.079882 7.940108 15.450307 12 C 1.319981 2.207774 1.346679 6.776066 14.314052 13 C 3.587331 2.426737 1.438570 4.663419 12.095848 14 C 4.254055 3.348821 2.457229 3.772754 11.363514 15 C 4.236010 3.166222 2.843346 4.677933 12.098212 16 C 4.070440 3.661112 3.398684 5.644309 13.003421 17 C 4.661853 4.209858 4.344942 6.719404 13.853924 18 C 5.376966 4.397390 4.831887 6.969354 13.848166 19 C 5.462544 3.958887 4.427297 6.228468 13.031824 20 C 4.920420 3.303827 3.458311 5.085165 12.169099 21 C 5.697163 4.546985 3.751144 2.376129 9.923065 22 C 6.690422 5.791985 4.834889 1.341385 8.896286 23 C 8.449820 7.937913 6.806271 2.307773 7.764880 24 C 8.837021 7.968976 6.985922 1.339494 6.854645 25 C 10.257849 9.269472 8.346482 2.435145 5.385447 26 C 11.252213 10.418163 9.410146 3.710497 4.830695 27 C 12.572325 11.639422 10.680653 4.853336 3.507101 28 C 12.978918 11.833304 10.997819 5.055431 2.592702 29 C 12.134822 10.841872 10.109713 4.216443 3.509424 30 C 10.764471 9.524214 8.760893 2.832552 4.831408 31 C 14.383034 13.182565 12.379800 6.453521 1.162851 32 H 2.151475 2.098857 3.122023 8.869939 16.338207 33 H 2.151605 3.232685 2.131509 6.589545 14.040998 34 H 3.907897 4.064637 3.541878 5.838008 13.218965 35 H 6.165708 5.278235 5.830079 7.915354 14.566723 36 H 6.192497 4.687203 4.159179 2.551695 9.718283 37 H 9.187490 8.847144 7.660639 3.343624 7.695785 38 H 11.094885 10.464238 9.363853 4.064976 5.631921 39 H 13.371367 12.536466 11.527278 5.816808 3.487012 40 H 12.636549 11.200268 10.577832 4.859340 3.490462 41 H 10.170064 8.793986 8.140025 2.474676 5.651906 42 H 4.212109 2.496904 2.050953 4.739978 11.933872 43 H 4.006745 3.240218 2.081178 4.594443 11.858318 11 12 13 14 15 11 C 0.000000 12 C 2.088163 0.000000 13 C 3.459431 2.512869 0.000000 14 C 4.244329 3.195759 1.548791 0.000000 15 C 3.953192 3.578567 2.536602 1.563186 0.000000 16 C 4.008265 3.661747 3.535132 2.558362 1.397226 17 C 4.381764 4.601722 4.666340 3.831719 2.399498 18 C 4.752454 5.378417 5.053463 4.362390 2.800206 19 C 4.664719 5.286668 4.393361 3.853253 2.416246 20 C 4.254488 4.455444 3.137802 2.584807 1.395353 21 C 5.592126 4.603769 2.501199 1.475166 2.443967 22 C 6.769240 5.496518 3.558848 2.562077 3.644603 23 C 8.789801 7.181179 5.605293 4.726526 5.882814 24 C 8.967038 7.597472 5.659224 4.783647 5.797434 25 C 10.323890 9.023324 6.978868 6.151291 7.072637 26 C 11.426483 9.981730 8.063530 7.279036 8.292375 27 C 12.690754 11.308289 9.306405 8.540716 9.488663 28 C 12.955580 11.755911 9.595273 8.827891 9.629837 29 C 12.001233 10.961835 8.710277 7.931230 8.608890 30 C 10.660168 9.590282 7.371892 6.557755 7.275261 31 C 14.327070 13.165025 10.969017 10.222691 10.983977 32 H 1.081413 3.131964 4.446802 5.196576 4.696052 33 H 3.148437 1.079612 2.840730 3.307771 3.990612 34 H 4.206970 3.434402 3.763977 2.779525 2.177115 35 H 5.501436 6.314081 6.124680 5.448819 3.885929 36 H 5.854049 5.209616 2.920751 2.195694 2.681634 37 H 9.633108 7.913736 6.518539 5.676260 6.848339 38 H 11.394516 9.804178 8.074583 7.317731 8.435593 39 H 13.557104 12.089421 10.169882 9.426827 10.428016 40 H 12.396710 11.511791 9.189037 8.432136 8.975119 41 H 9.959727 9.054900 6.771273 5.951972 6.525037 42 H 3.748800 3.337365 1.087709 2.182149 2.842701 43 H 4.127528 2.788543 1.092596 2.156868 3.473837 16 17 18 19 20 16 C 0.000000 17 C 1.388735 0.000000 18 C 2.434431 1.398914 0.000000 19 C 2.789635 2.389472 1.381486 0.000000 20 C 2.400834 2.736344 2.382623 1.367925 0.000000 21 C 3.577107 4.724477 5.027199 4.299972 3.010584 22 C 4.549194 5.744686 6.168594 5.542899 4.320663 23 C 6.515966 7.744188 8.345689 7.869067 6.700956 24 C 6.624169 7.749849 8.123936 7.479841 6.345077 25 C 7.934431 8.978797 9.236373 8.527356 7.461655 26 C 9.081463 10.171960 10.519635 9.864586 8.778956 27 C 10.308312 11.340204 11.599916 10.899619 9.866186 28 C 10.523572 11.449561 11.544005 10.761925 9.815462 29 C 9.559215 10.411305 10.394074 9.556161 8.662749 30 C 8.226419 9.130906 9.180449 8.364896 7.408738 31 C 11.885161 12.766341 12.800979 11.997482 11.100224 32 H 4.651568 4.729006 4.924348 4.923849 4.783371 33 H 4.003616 5.099890 6.034710 5.993685 5.069614 34 H 1.083532 2.133275 3.402379 3.871617 3.399904 35 H 3.401317 2.144294 1.090121 2.176449 3.387476 36 H 3.971726 4.901510 4.895997 3.935630 2.704064 37 H 7.378680 8.614354 9.293968 8.885503 7.731872 38 H 9.140053 10.302004 10.782231 10.205768 9.073570 39 H 11.205877 12.267576 12.585364 11.918369 10.867673 40 H 9.960440 10.709773 10.555268 9.663346 8.867121 41 H 7.531111 8.357275 8.295974 7.423084 6.518503 42 H 4.049682 4.999599 5.088295 4.176807 2.937900 43 H 4.387053 5.613816 6.099668 5.460981 4.172781 21 22 23 24 25 21 C 0.000000 22 C 1.383037 0.000000 23 C 3.795792 2.427686 0.000000 24 C 3.526975 2.223397 1.402485 0.000000 25 C 4.802321 3.603096 2.550486 1.469444 0.000000 26 C 6.014466 4.724976 3.020174 2.506034 1.401966 27 C 7.214081 5.983631 4.403726 3.775604 2.421921 28 C 7.410625 6.328326 5.211631 4.261974 2.792746 29 C 6.472621 5.549082 4.963843 3.755789 2.422300 30 C 5.107125 4.164689 3.787839 2.476847 1.402770 31 C 8.790413 7.742472 6.615956 5.691804 4.222597 32 H 6.505009 7.734655 9.816306 9.942860 11.276899 33 H 4.631174 5.277497 6.651593 7.245764 8.695420 34 H 3.895929 4.642590 6.316326 6.651819 8.025542 35 H 6.069155 7.176791 9.312333 9.060135 10.117684 36 H 1.084656 2.091230 4.462305 3.866741 4.921151 37 H 4.844762 3.492151 1.082193 2.235868 2.934376 38 H 6.191122 4.835836 2.719181 2.743568 2.167188 39 H 8.148382 6.873364 5.062429 4.654040 3.407174 40 H 6.959711 6.194931 5.909627 4.626067 3.408046 41 H 4.482153 3.777593 4.059396 2.666809 2.150201 42 H 2.688356 3.859649 6.044642 5.856922 7.049600 43 H 2.816717 3.509786 5.206420 5.403241 6.724124 26 27 28 29 30 26 C 0.000000 27 C 1.386713 0.000000 28 C 2.410487 1.401867 0.000000 29 C 2.794806 2.432167 1.402510 0.000000 30 C 2.420520 2.794050 2.409899 1.385809 0.000000 31 C 3.716608 2.449977 1.429852 2.451788 3.716825 32 H 12.414818 13.659923 13.870534 12.868569 11.543609 33 H 9.541139 10.898060 11.462671 10.777582 9.404847 34 H 9.060940 10.342144 10.694861 9.841850 8.489054 35 H 11.406344 12.444768 12.331359 11.155813 9.992127 36 H 6.239457 7.312753 7.306470 6.223876 4.926402 37 H 2.887088 4.216531 5.255883 5.291853 4.302871 38 H 1.085058 2.132216 3.387534 3.879712 3.410715 39 H 2.150377 1.084906 2.158742 3.413715 3.878922 40 H 3.879835 3.413610 2.159209 1.085059 2.150244 41 H 3.399380 3.878624 3.397605 2.148099 1.084655 42 H 8.210285 9.367427 9.514468 8.538399 7.255895 43 H 7.681451 8.945326 9.350940 8.588806 7.266114 31 32 33 34 35 31 C 0.000000 32 H 15.226259 0.000000 33 H 12.883889 4.164329 0.000000 34 H 12.083233 4.933571 3.522359 0.000000 35 H 13.548283 5.498657 6.993544 4.270880 0.000000 36 H 8.623536 6.666053 5.411633 4.527455 5.884772 37 H 6.587095 10.677000 7.278669 7.071732 10.247485 38 H 4.580111 12.417772 9.258591 8.994323 11.701014 39 H 2.670947 14.547722 11.613925 11.173808 13.437083 40 H 2.673295 13.209629 11.414345 10.342344 11.254585 41 H 4.596825 10.793811 8.979211 7.906625 9.085411 42 H 10.838822 4.591781 3.832409 4.508234 6.122525 43 H 10.728734 5.156725 2.778417 4.417614 7.177822 36 37 38 39 40 36 H 0.000000 37 H 5.542072 0.000000 38 H 6.586163 2.231558 0.000000 39 H 8.310966 4.666522 2.457717 0.000000 40 H 6.556230 6.315411 4.964700 4.307235 0.000000 41 H 4.128423 4.783476 4.303924 4.963514 2.483766 42 H 2.689460 7.019185 8.345657 10.278511 8.910481 43 H 3.391201 6.031816 7.591298 9.740535 9.156727 41 42 43 41 H 0.000000 42 H 6.563364 0.000000 43 H 6.800727 1.784523 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3395460 0.0578671 0.0550126 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.5092074651 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4644032352 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= -0.000636 0.000485 -0.000399 Rot= 1.000000 -0.000012 -0.000013 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2868 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2312 24. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682276 A.U. after 9 cycles NFock= 9 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 -0.000026058 0.000012313 0.000026367 2 9 0.000001553 -0.000009448 -0.000015961 3 9 -0.000016166 0.000005785 -0.000011285 4 8 0.000003746 0.000020193 -0.000003145 5 1 0.000001219 0.000007422 -0.000009836 6 7 -0.000015654 0.000017705 -0.000018451 7 7 -0.000025319 -0.000021558 -0.000023972 8 7 0.000025987 -0.000016185 0.000008530 9 7 -0.000000196 0.000006386 0.000009762 10 7 -0.000019787 -0.000004227 -0.000003508 11 6 0.000031123 0.000033124 -0.000025831 12 6 -0.000014616 0.000001365 0.000046225 13 6 -0.000001473 -0.000019680 0.000014100 14 6 -0.000056959 0.000030913 -0.000004043 15 6 0.000022314 -0.000049796 -0.000006077 16 6 0.000022798 0.000012902 0.000007774 17 6 -0.000017854 0.000032436 0.000013038 18 6 0.000001783 -0.000034512 -0.000000226 19 6 -0.000005731 0.000027953 0.000002191 20 6 0.000014252 0.000001534 0.000008496 21 6 0.000010876 -0.000024625 -0.000000786 22 6 0.000023573 -0.000014382 -0.000012836 23 6 0.000028052 -0.000004971 -0.000029050 24 6 -0.000023520 0.000011169 0.000025343 25 6 -0.000000211 0.000008582 -0.000005116 26 6 0.000006849 -0.000001827 -0.000019950 27 6 -0.000007934 0.000015185 0.000013132 28 6 -0.000012342 -0.000015029 -0.000016189 29 6 -0.000007344 0.000005424 0.000015781 30 6 0.000014011 -0.000024038 -0.000012632 31 6 0.000038873 0.000009134 0.000017336 32 1 0.000001692 0.000001950 -0.000007594 33 1 0.000002374 -0.000000971 0.000008668 34 1 -0.000006983 -0.000006268 0.000009924 35 1 -0.000002663 -0.000000138 -0.000002048 36 1 -0.000005172 -0.000000775 0.000003423 37 1 0.000003316 -0.000006565 0.000001000 38 1 -0.000001036 -0.000002939 0.000000164 39 1 0.000000232 -0.000000647 -0.000000842 40 1 0.000000068 -0.000002621 0.000000299 41 1 -0.000000439 0.000002298 -0.000001670 42 1 0.000002371 -0.000002145 -0.000001525 43 1 0.000010393 -0.000000424 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056959 RMS 0.000016363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043591 RMS 0.000010534 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 1 3 2 4 5 6 7 8 9 10 DE= -7.23D-07 DEPred=-7.32D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 9.50D-03 DXMaxT set to 3.36D-01 ITU= 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00423 0.00776 0.01001 0.01152 0.01192 Eigenvalues --- 0.01278 0.01482 0.01572 0.01679 0.01786 Eigenvalues --- 0.01796 0.01833 0.02012 0.02025 0.02058 Eigenvalues --- 0.02063 0.02099 0.02106 0.02123 0.02133 Eigenvalues --- 0.02159 0.02166 0.02167 0.02190 0.02198 Eigenvalues --- 0.02200 0.02206 0.02232 0.02276 0.02321 Eigenvalues --- 0.02445 0.02480 0.02505 0.02632 0.03007 Eigenvalues --- 0.03397 0.05461 0.05522 0.06509 0.07144 Eigenvalues --- 0.07977 0.08383 0.09212 0.12432 0.12938 Eigenvalues --- 0.15733 0.15873 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16018 0.16091 Eigenvalues --- 0.16239 0.17283 0.21064 0.22031 0.22184 Eigenvalues --- 0.22775 0.22908 0.23126 0.23551 0.23687 Eigenvalues --- 0.23820 0.23987 0.24707 0.24882 0.24952 Eigenvalues --- 0.25015 0.25034 0.25400 0.25874 0.25900 Eigenvalues --- 0.26872 0.28026 0.29263 0.33079 0.34190 Eigenvalues --- 0.34393 0.34726 0.34888 0.35063 0.35245 Eigenvalues --- 0.35294 0.35309 0.35377 0.35525 0.35729 Eigenvalues --- 0.35739 0.35826 0.36006 0.36171 0.37302 Eigenvalues --- 0.40302 0.40944 0.41171 0.41555 0.42309 Eigenvalues --- 0.43330 0.43586 0.44243 0.45314 0.45409 Eigenvalues --- 0.46341 0.46525 0.46643 0.46761 0.48010 Eigenvalues --- 0.48630 0.49570 0.51343 0.51900 0.52287 Eigenvalues --- 0.53184 0.53858 0.54257 0.55794 0.56439 Eigenvalues --- 0.59894 0.66105 1.26126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-2.53760581D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04530 0.00739 0.05750 -0.06944 -0.03097 RFO-DIIS coefs: -0.00411 -0.00567 Iteration 1 RMS(Cart)= 0.00101194 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36039 -0.00001 0.00011 -0.00013 -0.00002 3.36037 R2 3.19044 -0.00002 0.00007 -0.00020 -0.00013 3.19032 R3 2.54810 0.00001 -0.00007 0.00011 0.00004 2.54814 R4 2.59231 -0.00001 -0.00004 0.00007 0.00002 2.59234 R5 1.82725 -0.00000 -0.00000 -0.00005 -0.00005 1.82720 R6 2.66714 -0.00003 0.00015 -0.00012 0.00003 2.66717 R7 2.56900 0.00001 0.00001 0.00001 0.00002 2.56903 R8 2.49440 0.00004 -0.00007 0.00014 0.00007 2.49448 R9 2.55393 0.00003 -0.00001 0.00005 0.00004 2.55397 R10 2.49480 -0.00000 -0.00001 0.00001 -0.00001 2.49479 R11 2.54485 -0.00003 0.00004 -0.00009 -0.00005 2.54480 R12 2.71850 0.00001 -0.00004 0.00008 0.00005 2.71855 R13 2.53485 0.00002 -0.00003 0.00010 0.00007 2.53492 R14 2.53128 0.00000 0.00002 -0.00001 0.00001 2.53128 R15 2.19747 0.00000 0.00000 0.00001 0.00001 2.19748 R16 2.04358 0.00001 -0.00001 0.00003 0.00001 2.04359 R17 2.04017 0.00001 -0.00000 0.00001 0.00000 2.04017 R18 2.92679 0.00002 -0.00001 0.00010 0.00009 2.92688 R19 2.05547 -0.00000 -0.00000 -0.00001 -0.00001 2.05546 R20 2.06471 0.00001 -0.00001 0.00002 0.00001 2.06472 R21 2.95399 -0.00002 -0.00000 -0.00022 -0.00022 2.95377 R22 2.78766 -0.00000 0.00004 -0.00006 -0.00002 2.78764 R23 2.64037 -0.00002 -0.00001 -0.00005 -0.00005 2.64032 R24 2.63683 0.00002 0.00006 -0.00001 0.00005 2.63688 R25 2.62433 0.00001 0.00001 0.00000 0.00001 2.62434 R26 2.04758 0.00001 0.00000 0.00001 0.00002 2.04759 R27 2.64356 -0.00002 0.00006 -0.00011 -0.00005 2.64351 R28 2.61063 0.00001 -0.00008 0.00016 0.00008 2.61071 R29 2.06003 0.00000 -0.00001 0.00001 0.00000 2.06003 R30 2.58500 0.00002 -0.00008 0.00011 0.00003 2.58503 R31 2.61356 0.00000 0.00001 -0.00004 -0.00003 2.61353 R32 2.04970 -0.00000 -0.00001 0.00001 0.00000 2.04970 R33 2.65031 0.00001 -0.00005 0.00011 0.00007 2.65038 R34 2.04505 0.00001 -0.00001 0.00002 0.00001 2.04506 R35 2.77685 -0.00002 0.00002 -0.00006 -0.00003 2.77681 R36 2.64933 -0.00001 0.00001 -0.00002 -0.00001 2.64932 R37 2.65085 -0.00002 0.00003 -0.00007 -0.00004 2.65081 R38 2.62051 0.00001 -0.00002 0.00007 0.00005 2.62055 R39 2.05046 0.00000 -0.00000 -0.00001 -0.00001 2.05045 R40 2.64914 -0.00001 0.00002 -0.00004 -0.00003 2.64912 R41 2.05018 -0.00000 0.00000 -0.00001 -0.00001 2.05016 R42 2.65036 -0.00000 0.00001 -0.00001 -0.00000 2.65036 R43 2.70203 0.00001 -0.00002 0.00003 0.00001 2.70204 R44 2.61880 0.00001 -0.00002 0.00006 0.00003 2.61883 R45 2.05046 -0.00000 0.00000 -0.00002 -0.00002 2.05045 R46 2.04970 0.00000 -0.00001 0.00001 0.00000 2.04971 A1 1.55100 0.00001 -0.00004 0.00006 0.00003 1.55102 A2 1.90095 -0.00001 -0.00003 -0.00004 -0.00007 1.90089 A3 1.78701 0.00002 -0.00006 0.00010 0.00004 1.78706 A4 1.78442 0.00003 -0.00009 0.00017 0.00009 1.78450 A5 1.91672 -0.00001 0.00003 -0.00007 -0.00004 1.91669 A6 2.10897 0.00002 -0.00007 0.00015 0.00008 2.10904 A7 2.24919 -0.00001 0.00003 -0.00009 -0.00007 2.24913 A8 1.95590 0.00000 -0.00000 0.00002 0.00002 1.95592 A9 2.01143 -0.00003 0.00010 -0.00019 -0.00009 2.01134 A10 2.15076 0.00001 -0.00004 0.00007 0.00003 2.15079 A11 2.12096 0.00002 -0.00006 0.00012 0.00007 2.12102 A12 1.92508 -0.00001 0.00001 -0.00002 -0.00001 1.92508 A13 2.21931 0.00001 -0.00002 0.00009 0.00007 2.21938 A14 2.13879 -0.00000 0.00000 -0.00007 -0.00007 2.13872 A15 1.93079 -0.00000 -0.00002 0.00006 0.00004 1.93083 A16 1.88051 -0.00000 0.00007 -0.00014 -0.00007 1.88044 A17 1.91746 -0.00000 -0.00003 0.00005 0.00001 1.91747 A18 1.92858 0.00000 0.00004 0.00002 0.00005 1.92863 A19 1.88922 0.00000 -0.00006 0.00008 0.00002 1.88924 A20 1.91750 -0.00000 0.00000 -0.00005 -0.00005 1.91745 A21 1.82855 0.00000 -0.00009 -0.00002 -0.00011 1.82844 A22 1.95362 -0.00002 -0.00000 -0.00014 -0.00014 1.95348 A23 1.96045 0.00001 -0.00010 -0.00006 -0.00015 1.96029 A24 1.90582 0.00001 0.00005 0.00005 0.00011 1.90593 A25 1.94755 -0.00002 0.00006 -0.00016 -0.00010 1.94745 A26 1.86862 0.00002 0.00008 0.00031 0.00039 1.86900 A27 2.08525 -0.00004 0.00003 -0.00010 -0.00007 2.08518 A28 2.12362 0.00004 -0.00003 0.00020 0.00017 2.12380 A29 2.06944 -0.00001 -0.00000 -0.00007 -0.00007 2.06937 A30 2.07557 0.00001 0.00006 0.00001 0.00007 2.07564 A31 2.13282 -0.00001 -0.00001 -0.00003 -0.00003 2.13278 A32 2.07285 -0.00000 -0.00006 0.00004 -0.00002 2.07283 A33 2.06718 -0.00000 0.00000 -0.00002 -0.00002 2.06717 A34 2.09109 0.00000 0.00002 0.00004 0.00006 2.09115 A35 2.12383 0.00000 -0.00003 -0.00001 -0.00004 2.12379 A36 2.06816 0.00001 -0.00011 0.00018 0.00007 2.06823 A37 2.06723 -0.00001 0.00006 -0.00013 -0.00007 2.06716 A38 2.14661 -0.00000 0.00005 -0.00005 0.00000 2.14661 A39 2.09666 -0.00001 0.00022 -0.00033 -0.00011 2.09654 A40 2.05562 0.00002 0.00007 -0.00006 0.00001 2.05563 A41 2.09790 -0.00002 0.00005 -0.00013 -0.00008 2.09782 A42 2.12840 -0.00000 -0.00013 0.00022 0.00009 2.12848 A43 2.22262 0.00002 0.00003 -0.00003 -0.00000 2.22262 A44 2.04754 -0.00000 0.00002 0.00001 0.00003 2.04757 A45 2.01303 -0.00001 -0.00004 0.00002 -0.00003 2.01300 A46 1.96765 -0.00001 0.00000 -0.00004 -0.00003 1.96761 A47 2.19504 0.00001 0.00003 0.00001 0.00004 2.19508 A48 2.11907 -0.00001 -0.00003 0.00003 0.00001 2.11907 A49 1.94984 0.00000 0.00001 0.00004 0.00005 1.94989 A50 2.10246 -0.00001 0.00001 -0.00005 -0.00004 2.10241 A51 2.23074 0.00000 -0.00002 0.00001 -0.00001 2.23074 A52 2.00031 -0.00001 0.00003 -0.00008 -0.00006 2.00025 A53 2.09677 -0.00000 -0.00002 0.00005 0.00003 2.09680 A54 2.18600 0.00001 -0.00001 0.00004 0.00003 2.18603 A55 2.12132 0.00000 0.00000 0.00001 0.00001 2.12133 A56 2.07946 -0.00000 0.00001 -0.00003 -0.00002 2.07944 A57 2.08240 0.00000 -0.00001 0.00002 0.00001 2.08241 A58 2.10425 -0.00000 0.00001 -0.00002 -0.00001 2.10424 A59 2.10682 0.00000 0.00000 0.00003 0.00003 2.10685 A60 2.07203 0.00000 -0.00001 -0.00001 -0.00002 2.07202 A61 2.08795 0.00000 0.00000 -0.00000 -0.00000 2.08795 A62 2.10196 -0.00000 -0.00000 -0.00001 -0.00001 2.10196 A63 2.09326 -0.00000 0.00000 0.00001 0.00001 2.09328 A64 2.09940 -0.00000 -0.00000 0.00002 0.00001 2.09942 A65 2.09100 0.00000 -0.00001 -0.00000 -0.00001 2.09100 A66 2.09277 0.00000 0.00001 -0.00002 -0.00000 2.09277 A67 2.08743 -0.00000 0.00000 -0.00002 -0.00002 2.08741 A68 2.09287 0.00000 -0.00000 0.00002 0.00001 2.09289 A69 2.10288 0.00000 -0.00000 0.00001 0.00000 2.10288 A70 2.10492 0.00000 0.00000 0.00001 0.00001 2.10493 A71 2.07838 0.00000 -0.00001 0.00002 0.00001 2.07839 A72 2.09988 -0.00000 0.00001 -0.00003 -0.00002 2.09986 A73 3.14130 0.00000 0.00013 -0.00009 0.00003 3.14133 A74 3.14191 -0.00004 0.00016 -0.00174 -0.00158 3.14033 D1 -0.00715 -0.00001 -0.00008 -0.00008 -0.00016 -0.00731 D2 3.07733 -0.00000 -0.00005 0.00016 0.00010 3.07743 D3 0.00002 0.00001 0.00004 0.00015 0.00019 0.00021 D4 3.12478 0.00000 -0.00004 0.00014 0.00010 3.12488 D5 -2.88042 -0.00000 0.00045 0.00035 0.00080 -2.87962 D6 -0.81725 0.00000 0.00046 0.00033 0.00079 -0.81646 D7 1.28563 0.00002 0.00049 0.00059 0.00108 1.28672 D8 0.00387 -0.00001 -0.00007 -0.00032 -0.00040 0.00347 D9 3.13644 -0.00000 0.00002 0.00000 0.00002 3.13646 D10 -0.01133 0.00001 0.00004 0.00012 0.00016 -0.01117 D11 3.12966 0.00001 0.00002 0.00017 0.00020 3.12986 D12 -0.01186 -0.00001 -0.00004 -0.00028 -0.00032 -0.01219 D13 -3.02709 -0.00000 0.00005 -0.00017 -0.00013 -3.02721 D14 0.00493 0.00001 0.00007 0.00038 0.00045 0.00539 D15 -3.12780 0.00000 -0.00002 0.00006 0.00004 -3.12776 D16 0.01539 0.00000 0.00000 0.00010 0.00010 0.01549 D17 -3.12563 0.00000 0.00002 0.00005 0.00007 -3.12557 D18 3.01754 -0.00000 -0.00011 0.00001 -0.00010 3.01744 D19 -0.12349 -0.00000 -0.00009 -0.00005 -0.00014 -0.12363 D20 1.75046 -0.00000 0.00009 0.00003 0.00012 1.75058 D21 -0.35939 -0.00000 0.00001 0.00007 0.00008 -0.35931 D22 -2.44795 0.00000 -0.00002 0.00019 0.00017 -2.44778 D23 -1.23825 0.00000 0.00020 0.00015 0.00036 -1.23789 D24 2.93509 0.00000 0.00012 0.00019 0.00031 2.93540 D25 0.84652 0.00001 0.00010 0.00031 0.00041 0.84693 D26 0.01254 0.00000 0.00009 -0.00001 0.00008 0.01262 D27 -3.07476 -0.00000 0.00006 -0.00023 -0.00017 -3.07493 D28 -0.01278 0.00000 -0.00006 0.00012 0.00007 -0.01271 D29 -3.13941 -0.00000 -0.00006 -0.00000 -0.00006 -3.13947 D30 1.20789 -0.00001 -0.00039 0.00012 -0.00027 1.20762 D31 -0.88746 0.00002 -0.00037 0.00027 -0.00009 -0.88755 D32 -2.94970 -0.00001 -0.00053 -0.00005 -0.00058 -2.95027 D33 -2.99425 -0.00001 -0.00029 -0.00001 -0.00030 -2.99454 D34 1.19359 0.00002 -0.00026 0.00014 -0.00012 1.19347 D35 -0.86865 -0.00001 -0.00043 -0.00018 -0.00061 -0.86925 D36 -0.89382 -0.00001 -0.00030 -0.00001 -0.00032 -0.89414 D37 -2.98917 0.00002 -0.00028 0.00013 -0.00014 -2.98931 D38 1.23178 -0.00001 -0.00044 -0.00019 -0.00063 1.23115 D39 -0.08357 0.00001 -0.00044 0.00024 -0.00019 -0.08376 D40 -3.11766 0.00000 -0.00035 -0.00018 -0.00053 -3.11819 D41 1.93303 -0.00000 -0.00051 0.00017 -0.00034 1.93268 D42 -1.10106 -0.00001 -0.00042 -0.00026 -0.00068 -1.10174 D43 -2.23909 -0.00000 -0.00037 0.00019 -0.00018 -2.23927 D44 1.01000 -0.00001 -0.00028 -0.00024 -0.00051 1.00949 D45 0.13365 0.00000 0.00012 0.00000 0.00012 0.13378 D46 -3.00939 0.00000 0.00008 -0.00015 -0.00007 -3.00946 D47 -1.91382 0.00001 0.00026 0.00018 0.00043 -1.91339 D48 1.22632 0.00001 0.00022 0.00002 0.00024 1.22656 D49 2.28496 -0.00001 0.00011 0.00001 0.00012 2.28508 D50 -0.85808 -0.00001 0.00007 -0.00015 -0.00008 -0.85816 D51 -3.06384 -0.00001 0.00007 -0.00037 -0.00030 -3.06414 D52 0.00981 -0.00000 -0.00005 0.00010 0.00005 0.00986 D53 -0.02641 0.00000 -0.00002 0.00006 0.00004 -0.02637 D54 3.04724 0.00001 -0.00014 0.00053 0.00039 3.04763 D55 0.02298 -0.00000 0.00012 0.00000 0.00012 0.02310 D56 3.11049 0.00000 -0.00012 0.00049 0.00038 3.11087 D57 -3.01206 -0.00000 0.00020 -0.00042 -0.00021 -3.01227 D58 0.07546 0.00000 -0.00003 0.00007 0.00005 0.07550 D59 3.13757 -0.00001 0.00008 -0.00025 -0.00018 3.13739 D60 -0.05411 -0.00000 0.00002 -0.00003 -0.00001 -0.05412 D61 0.06156 -0.00001 0.00019 -0.00070 -0.00051 0.06105 D62 -3.13011 -0.00000 0.00013 -0.00048 -0.00035 -3.13046 D63 -3.10534 0.00000 -0.00004 0.00011 0.00007 -3.10527 D64 0.08702 0.00000 -0.00003 0.00011 0.00008 0.08710 D65 0.08701 -0.00000 0.00002 -0.00011 -0.00009 0.08692 D66 -3.00381 -0.00000 0.00003 -0.00012 -0.00009 -3.00390 D67 -0.03810 0.00000 -0.00006 0.00024 0.00018 -0.03792 D68 3.05027 0.00000 -0.00007 0.00024 0.00017 3.05044 D69 3.04352 0.00000 -0.00017 0.00028 0.00011 3.04363 D70 -0.04271 -0.00000 0.00007 -0.00022 -0.00016 -0.04287 D71 0.07026 -0.00001 -0.00012 -0.00058 -0.00070 0.06956 D72 -3.13305 -0.00000 -0.00009 -0.00033 -0.00042 -3.13347 D73 -3.06990 -0.00001 -0.00008 -0.00043 -0.00051 -3.07041 D74 0.00997 -0.00000 -0.00006 -0.00017 -0.00023 0.00974 D75 0.00722 -0.00001 -0.00000 -0.00019 -0.00019 0.00703 D76 3.13297 -0.00000 -0.00000 -0.00006 -0.00006 3.13291 D77 -3.11600 -0.00000 0.00009 -0.00018 -0.00009 -3.11609 D78 0.00974 0.00000 0.00009 -0.00005 0.00005 0.00979 D79 -2.97615 -0.00000 -0.00010 -0.00040 -0.00050 -2.97665 D80 0.16301 -0.00000 -0.00009 -0.00046 -0.00054 0.16247 D81 0.18210 -0.00001 -0.00010 -0.00054 -0.00064 0.18146 D82 -2.96192 -0.00001 -0.00009 -0.00060 -0.00069 -2.96260 D83 -3.13870 -0.00000 0.00001 -0.00007 -0.00006 -3.13875 D84 0.01638 -0.00000 0.00001 -0.00014 -0.00012 0.01626 D85 0.00532 -0.00000 -0.00000 -0.00001 -0.00001 0.00531 D86 -3.12279 -0.00000 0.00000 -0.00008 -0.00008 -3.12287 D87 3.13890 0.00000 -0.00001 0.00007 0.00006 3.13896 D88 -0.00044 0.00000 -0.00001 0.00008 0.00007 -0.00037 D89 -0.00506 0.00000 0.00001 0.00001 0.00002 -0.00505 D90 3.13879 0.00000 0.00000 0.00002 0.00002 3.13881 D91 -0.00188 -0.00000 0.00000 -0.00003 -0.00003 -0.00191 D92 -3.13894 0.00000 -0.00001 0.00001 -0.00000 -3.13894 D93 3.12650 0.00000 0.00000 0.00003 0.00003 3.12653 D94 -0.01056 0.00000 -0.00001 0.00007 0.00006 -0.01050 D95 -0.00189 0.00000 -0.00001 0.00008 0.00007 -0.00182 D96 -3.14150 0.00000 -0.00002 0.00014 0.00012 -3.14138 D97 3.13519 0.00000 0.00000 0.00004 0.00004 3.13523 D98 -0.00441 0.00000 -0.00001 0.00010 0.00009 -0.00432 D99 0.00215 -0.00000 0.00001 -0.00008 -0.00007 0.00208 D100 -3.14129 -0.00000 0.00000 -0.00001 -0.00001 -3.14130 D101 -3.14143 -0.00000 0.00002 -0.00014 -0.00012 -3.14155 D102 -0.00168 -0.00000 0.00001 -0.00007 -0.00006 -0.00175 D103 0.00136 0.00000 -0.00001 0.00003 0.00002 0.00138 D104 3.14067 0.00000 -0.00000 0.00002 0.00002 3.14068 D105 -3.13838 -0.00000 -0.00000 -0.00003 -0.00003 -3.13841 D106 0.00093 -0.00000 0.00001 -0.00004 -0.00004 0.00089 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.004325 0.000006 NO RMS Displacement 0.001012 0.000004 NO Predicted change in Energy=-1.267953D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179400 5.330410 7.762033 2 9 0 -0.088213 7.412056 1.274815 3 9 0 2.987000 10.136440 4.856301 4 8 0 2.683718 5.904831 5.076054 5 1 0 1.733688 5.734152 5.019201 6 7 0 4.837427 6.194243 1.552668 7 7 0 4.819548 8.206679 2.587805 8 7 0 4.678874 7.206888 3.486238 9 7 0 1.870394 7.712432 8.779783 10 7 0 -0.070227 9.159247 15.983291 11 6 0 4.914250 7.547493 1.447894 12 6 0 4.680387 6.019174 2.851568 13 6 0 4.399732 7.491408 4.868512 14 6 0 2.893413 7.297260 5.172173 15 6 0 2.050730 8.088420 4.119968 16 6 0 1.299592 7.387301 3.173190 17 6 0 0.629765 8.098833 2.186448 18 6 0 0.636885 9.497369 2.156000 19 6 0 1.416199 10.172811 3.075279 20 6 0 2.124253 9.478066 4.017216 21 6 0 2.535176 7.827237 6.501410 22 6 0 2.184853 7.103471 7.626659 23 6 0 1.760253 5.489445 9.389665 24 6 0 1.641516 6.835316 9.765953 25 6 0 1.279411 7.311940 11.107939 26 6 0 1.224256 6.441253 12.205370 27 6 0 0.876821 6.912352 13.462508 28 6 0 0.580795 8.271582 13.635872 29 6 0 0.637163 9.152405 12.545914 30 6 0 0.985213 8.670823 11.293933 31 6 0 0.222377 8.761398 14.930518 32 1 0 5.051300 8.062211 0.506750 33 1 0 4.565491 5.081419 3.374041 34 1 0 1.271332 6.304487 3.145398 35 1 0 -0.009741 10.004341 1.439605 36 1 0 2.544295 8.904592 6.626722 37 1 0 1.601509 4.612427 10.003505 38 1 0 1.464235 5.389292 12.090792 39 1 0 0.837192 6.237155 14.310768 40 1 0 0.407102 10.203352 12.687038 41 1 0 1.031574 9.341599 10.442821 42 1 0 4.697986 8.519349 5.062103 43 1 0 4.968074 6.813041 5.509278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.180482 0.000000 3 F 5.673925 5.450344 0.000000 4 O 2.792629 4.940117 4.248152 0.000000 5 H 2.807988 4.489444 4.580117 0.966913 0.000000 6 N 6.809371 5.081555 5.466168 4.139622 4.675653 7 N 6.481971 5.142129 3.496897 4.006453 4.641940 8 N 5.296316 5.259049 3.649903 2.864178 3.632223 9 N 2.608702 7.762146 4.745137 4.200776 4.251383 10 N 9.343976 14.811896 11.580649 11.710817 11.627410 11 C 7.229330 5.007288 4.694058 4.564774 5.114529 12 C 5.553557 5.212084 4.882458 2.991337 3.669183 13 C 4.239369 5.750009 2.998693 2.346274 3.196630 14 C 3.329517 4.908429 2.858230 1.411407 1.952349 15 C 4.570319 3.623181 2.369214 2.466341 2.540022 16 C 5.105130 2.351689 3.638403 2.781083 2.515770 17 C 6.415036 1.348418 4.103232 4.169196 3.851603 18 C 7.153356 2.377139 3.636355 5.061875 4.854142 19 C 6.782108 3.623078 2.375032 4.881123 4.856061 20 C 5.588358 4.084627 1.371806 3.768574 3.895306 21 C 2.819555 5.862751 2.871054 2.397780 2.687068 22 C 1.778230 6.753368 4.185358 2.862026 2.979501 23 C 1.688242 8.541900 6.606880 4.430866 4.377391 24 C 2.563153 8.684700 6.067325 4.893582 4.873676 25 C 3.991431 9.928281 7.069416 6.351037 6.306229 26 C 4.678623 11.051791 8.412520 7.296912 7.238822 27 C 6.057612 12.236048 9.429443 8.637858 8.568070 28 C 6.760770 12.408952 9.292383 9.126570 9.056199 29 C 6.314400 11.427714 8.100630 8.398448 8.338958 30 C 5.005872 10.154776 6.899151 7.014104 6.968251 31 C 8.184667 13.725721 10.536779 10.551238 10.472941 32 H 8.267387 5.237100 5.242362 5.580168 6.065362 33 H 5.000991 5.612092 5.499270 2.667569 3.339419 34 H 4.804865 2.564012 4.533715 2.425282 2.012508 35 H 8.161561 2.598703 4.546616 6.106102 5.838456 36 H 3.767871 6.148225 2.201778 3.379730 3.645943 37 H 2.423562 9.321111 7.676458 5.207807 5.110678 38 H 4.387833 11.112472 8.785902 7.138590 7.085121 39 H 6.746083 13.121465 10.450505 9.423377 9.348259 40 H 7.151382 11.759060 8.245046 9.032571 8.973812 41 H 4.959210 9.435539 5.971990 6.583551 6.551511 42 H 4.878753 6.203011 2.363221 3.300481 4.067705 43 H 3.879407 6.622351 3.923776 2.496159 3.444623 6 7 8 9 10 6 N 0.000000 7 N 2.263123 0.000000 8 N 2.188442 1.351501 0.000000 9 N 7.958603 6.876218 6.013713 0.000000 10 N 15.528013 14.291827 13.510810 7.599330 0.000000 11 C 1.359472 1.320187 2.079966 7.940331 15.450583 12 C 1.320019 2.207740 1.346652 6.775464 14.313299 13 C 3.587343 2.426826 1.438594 4.663093 12.095475 14 C 4.254016 3.349030 2.457319 3.772769 11.363557 15 C 4.236109 3.166681 2.843564 4.678436 12.098907 16 C 4.070105 3.661168 3.398543 5.644946 13.004418 17 C 4.661927 4.210345 4.345146 6.720158 13.855227 18 C 5.377658 4.398523 4.832547 6.970082 13.849487 19 C 5.463712 3.960567 4.428389 6.229055 13.032787 20 C 4.921261 3.305186 3.459230 5.085661 12.169812 21 C 5.697112 4.547378 3.751205 2.376151 9.923126 22 C 6.690008 5.792127 4.834658 1.341422 8.896341 23 C 8.448921 7.937755 6.805764 2.307761 7.764921 24 C 8.836452 7.969087 6.985588 1.339497 6.854634 25 C 10.257286 9.269618 8.346120 2.435152 5.385454 26 C 11.251493 10.418274 9.409775 3.710531 4.830720 27 C 12.571649 11.639568 10.680277 4.853374 3.507104 28 C 12.978369 11.833471 10.997404 5.055425 2.592712 29 C 12.134430 10.842079 10.109312 4.216411 3.509417 30 C 10.764072 9.524402 8.760499 2.832492 4.831416 31 C 14.382483 13.182726 12.379354 6.453513 1.162855 32 H 2.151509 2.098897 3.122119 8.870376 16.338814 33 H 2.151679 3.232641 2.131446 6.588461 14.039649 34 H 3.907170 4.064368 3.541446 5.838448 13.219717 35 H 6.166415 5.279393 5.830743 7.916184 14.568344 36 H 6.192775 4.687932 4.159479 2.551678 9.718331 37 H 9.186400 8.846866 7.660037 3.343625 7.695850 38 H 11.094071 10.464347 9.363541 4.065062 5.631934 39 H 13.370596 12.536589 11.526897 5.816851 3.487028 40 H 12.636254 11.200486 10.577407 4.859274 3.490456 41 H 10.169817 8.794207 8.139646 2.474571 5.651904 42 H 4.212089 2.496936 2.050919 4.739993 11.933887 43 H 4.006837 3.240261 2.081212 4.593553 11.857238 11 12 13 14 15 11 C 0.000000 12 C 2.088241 0.000000 13 C 3.459552 2.512827 0.000000 14 C 4.244603 3.195620 1.548838 0.000000 15 C 3.953774 3.578507 2.536642 1.563069 0.000000 16 C 4.008498 3.661282 3.534943 2.558184 1.397199 17 C 4.382493 4.601619 4.666377 3.831602 2.399530 18 C 4.753870 5.378807 5.053772 4.362304 2.800226 19 C 4.666587 5.287501 4.393982 3.853300 2.416338 20 C 4.255892 4.456062 3.138362 2.584850 1.395378 21 C 5.592520 4.603517 2.501141 1.475155 2.444212 22 C 6.769335 5.495897 3.558589 2.562052 3.644859 23 C 8.789482 7.180147 5.604956 4.726467 5.882921 24 C 8.967056 7.596680 5.658900 4.783666 5.797834 25 C 10.323953 9.022502 6.978471 6.151304 7.073160 26 C 11.426422 9.980812 8.063248 7.279059 8.292765 27 C 12.690752 11.307384 9.306072 8.540753 9.489165 28 C 12.955692 11.755050 9.594767 8.827894 9.630508 29 C 12.001469 10.961073 8.709669 7.931222 8.609692 30 C 10.660379 9.589529 7.371295 6.557732 7.276008 31 C 14.327190 13.164143 10.968461 10.222692 10.984706 32 H 1.081420 3.132052 4.446946 5.196903 4.696749 33 H 3.148522 1.079613 2.840593 3.307427 3.990299 34 H 4.206832 3.433569 3.763614 2.779309 2.177077 35 H 5.502896 6.314467 6.125005 5.448730 3.885954 36 H 5.854798 5.209636 2.920794 2.195703 2.682081 37 H 9.632619 7.912561 6.518185 5.676188 6.848382 38 H 11.394372 9.803246 8.074488 7.317799 8.435834 39 H 13.557025 12.088463 10.169614 9.426865 10.428435 40 H 12.397029 11.511071 9.188312 8.432100 8.976031 41 H 9.960055 9.054251 6.770570 5.951932 6.525918 42 H 3.748837 3.337311 1.087702 2.182224 2.842760 43 H 4.127609 2.788621 1.092601 2.156925 3.473856 16 17 18 19 20 16 C 0.000000 17 C 1.388742 0.000000 18 C 2.434387 1.398886 0.000000 19 C 2.789668 2.389536 1.381530 0.000000 20 C 2.400780 2.736328 2.382596 1.367939 0.000000 21 C 3.577326 4.724749 5.027468 4.300256 3.010866 22 C 4.549466 5.744992 6.168878 5.543170 4.320931 23 C 6.516029 7.744240 8.345737 7.869166 6.701105 24 C 6.624661 7.750420 8.124481 7.480292 6.345482 25 C 7.935133 8.979657 9.237216 8.528008 7.462185 26 C 9.081903 10.172502 10.520204 9.865087 8.779413 27 C 10.308947 11.341001 11.600733 10.900278 9.866738 28 C 10.524559 11.450831 11.545266 10.762839 9.816130 29 C 9.560458 10.412905 10.395639 9.557251 8.663497 30 C 8.227560 9.132349 9.181848 8.365883 7.409431 31 C 11.886265 12.767782 12.802413 11.998499 11.100941 32 H 4.651959 4.729979 4.926131 4.926046 4.784937 33 H 4.002940 5.099519 6.034748 5.994128 5.069894 34 H 1.083540 2.133277 3.402342 3.871671 3.399875 35 H 3.401259 2.144226 1.090123 2.176492 3.387474 36 H 3.972196 4.902112 4.896626 3.936207 2.704594 37 H 7.378637 8.614272 9.293895 8.885523 7.731970 38 H 9.140174 10.302134 10.782434 10.206068 9.073936 39 H 11.206351 12.268170 12.586004 11.918929 10.868176 40 H 9.961926 10.711720 10.557176 9.664632 8.867945 41 H 7.532507 8.359044 8.297677 7.424253 6.519277 42 H 4.049519 4.999664 5.088663 4.177503 2.938541 43 H 4.386895 5.613856 6.099942 5.461522 4.173239 21 22 23 24 25 21 C 0.000000 22 C 1.383021 0.000000 23 C 3.795760 2.427666 0.000000 24 C 3.527006 2.223444 1.402519 0.000000 25 C 4.802352 3.603137 2.550522 1.469427 0.000000 26 C 6.014534 4.725027 3.020170 2.506022 1.401961 27 C 7.214155 5.983695 4.403767 3.775607 2.421930 28 C 7.410640 6.328359 5.211687 4.261955 2.792744 29 C 6.472599 5.549103 4.963921 3.755769 2.422305 30 C 5.107083 4.164688 3.787887 2.476800 1.402750 31 C 8.790423 7.742505 6.616025 5.691790 4.222601 32 H 6.505540 7.734908 9.816125 9.943075 11.277201 33 H 4.630566 5.276447 6.650082 7.244469 8.694063 34 H 3.896009 4.642693 6.316186 6.652110 8.026025 35 H 6.069453 7.177112 9.312391 9.060764 10.118677 36 H 1.084657 2.091198 4.462265 3.866741 4.921157 37 H 4.844729 3.492132 1.082201 2.235904 2.934432 38 H 6.191258 4.835926 2.719143 2.743590 2.167195 39 H 8.148471 6.873428 5.062446 4.654039 3.407174 40 H 6.959641 6.194924 5.909704 4.626032 3.408040 41 H 4.482056 3.777570 4.059459 2.666765 2.150191 42 H 2.688564 3.859727 6.044700 5.856978 7.049584 43 H 2.816366 3.509127 5.205711 5.402386 6.723105 26 27 28 29 30 26 C 0.000000 27 C 1.386737 0.000000 28 C 2.410494 1.401853 0.000000 29 C 2.794815 2.432163 1.402510 0.000000 30 C 2.420504 2.794045 2.409901 1.385827 0.000000 31 C 3.716620 2.449963 1.429857 2.451789 3.716836 32 H 12.414971 13.660166 13.870944 12.869133 11.544124 33 H 9.539674 10.896595 11.461244 10.776267 9.403558 34 H 9.061127 10.342528 10.695623 9.842891 8.489996 35 H 11.407018 12.445746 12.332888 11.157705 9.993798 36 H 6.239541 7.312829 7.306451 6.223777 4.926281 37 H 2.887063 4.216578 5.255983 5.291994 4.302975 38 H 1.085053 2.132222 3.387526 3.879716 3.410702 39 H 2.150389 1.084899 2.158731 3.413708 3.878910 40 H 3.879836 3.413601 2.159210 1.085050 2.150255 41 H 3.399370 3.878621 3.397604 2.148105 1.084658 42 H 8.210454 9.367527 9.514314 8.538060 7.255573 43 H 7.680629 8.944388 9.349710 8.587413 7.264762 31 32 33 34 35 31 C 0.000000 32 H 15.226702 0.000000 33 H 12.882432 4.164431 0.000000 34 H 12.084112 4.933581 3.521314 0.000000 35 H 13.550038 5.500566 6.993565 4.270808 0.000000 36 H 8.623505 6.666988 5.411268 4.527759 5.885468 37 H 6.587216 10.676630 7.277015 7.071472 10.247402 38 H 4.580104 12.417792 9.257123 8.994157 11.701242 39 H 2.670934 14.547868 11.612405 11.174010 13.437851 40 H 2.673305 13.210317 11.413076 10.343642 11.256914 41 H 4.596831 10.794468 8.978049 7.907839 9.087435 42 H 10.838601 4.591845 3.832293 4.507918 6.122939 43 H 10.727418 5.156805 2.778458 4.417291 7.178111 36 37 38 39 40 36 H 0.000000 37 H 5.542038 0.000000 38 H 6.586344 2.231396 0.000000 39 H 8.311077 4.666523 2.457712 0.000000 40 H 6.556051 6.315567 4.964696 4.307226 0.000000 41 H 4.128185 4.783606 4.303921 4.963504 2.483765 42 H 2.689763 7.019236 8.346069 10.278714 8.909948 43 H 3.390866 6.031131 7.590802 9.739716 9.155157 41 42 43 41 H 0.000000 42 H 6.562835 0.000000 43 H 6.799227 1.784489 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3395522 0.0578633 0.0550107 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4702758840 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4254755653 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000545 -0.000315 0.000095 Rot= 1.000000 0.000005 -0.000003 -0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2867 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3168 987. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682280 A.U. after 8 cycles NFock= 8 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 0.000000421 0.000006669 0.000003653 2 9 0.000002104 0.000004076 0.000000711 3 9 -0.000003133 -0.000016480 -0.000009562 4 8 0.000023827 0.000012547 0.000010443 5 1 -0.000021948 -0.000002617 0.000000353 6 7 0.000025049 -0.000002858 0.000005776 7 7 0.000023736 0.000017011 0.000009153 8 7 -0.000010859 0.000005094 -0.000006960 9 7 -0.000004276 -0.000003396 0.000006280 10 7 0.000039712 0.000001545 -0.000001828 11 6 -0.000042283 -0.000004346 0.000012807 12 6 -0.000006644 -0.000004672 -0.000006297 13 6 -0.000002599 0.000003836 -0.000003962 14 6 -0.000023603 -0.000015967 -0.000006358 15 6 0.000002594 0.000007507 -0.000010504 16 6 0.000000371 -0.000010309 -0.000003625 17 6 -0.000002554 0.000019264 0.000009904 18 6 -0.000001367 -0.000014946 0.000000523 19 6 -0.000012400 -0.000002702 -0.000019510 20 6 0.000020109 0.000001243 0.000025656 21 6 0.000010434 -0.000006360 0.000006469 22 6 0.000003476 -0.000007353 0.000000838 23 6 0.000003180 -0.000002655 -0.000001431 24 6 0.000000571 0.000007090 -0.000006909 25 6 0.000006976 0.000000128 -0.000004872 26 6 -0.000007654 0.000004148 0.000002605 27 6 0.000007004 0.000002534 -0.000010848 28 6 0.000033657 0.000003745 0.000000181 29 6 0.000005765 -0.000007116 0.000001299 30 6 -0.000002739 0.000001962 0.000002463 31 6 -0.000074832 -0.000006311 0.000002354 32 1 0.000001052 0.000000709 -0.000000181 33 1 0.000000384 -0.000004253 -0.000002552 34 1 0.000001836 0.000000425 -0.000008772 35 1 0.000000372 0.000005467 -0.000001672 36 1 -0.000001648 0.000002981 0.000000804 37 1 0.000002551 -0.000001510 0.000000123 38 1 -0.000000486 -0.000005911 -0.000000397 39 1 0.000001594 -0.000002849 0.000002697 40 1 0.000000249 0.000002718 0.000001356 41 1 -0.000000080 0.000000520 -0.000000464 42 1 -0.000004427 0.000012998 0.000005307 43 1 0.000006505 -0.000001605 -0.000005051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074832 RMS 0.000012104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066744 RMS 0.000008882 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 1 3 2 4 5 6 7 8 9 10 11 DE= -3.85D-08 DEPred=-1.27D-07 R= 3.04D-01 Trust test= 3.04D-01 RLast= 3.61D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00473 0.00533 0.00969 0.01152 0.01223 Eigenvalues --- 0.01279 0.01479 0.01571 0.01673 0.01792 Eigenvalues --- 0.01812 0.01830 0.01963 0.02026 0.02062 Eigenvalues --- 0.02065 0.02091 0.02119 0.02123 0.02133 Eigenvalues --- 0.02163 0.02166 0.02166 0.02197 0.02199 Eigenvalues --- 0.02202 0.02234 0.02269 0.02298 0.02359 Eigenvalues --- 0.02452 0.02496 0.02512 0.02624 0.03349 Eigenvalues --- 0.04625 0.05439 0.05524 0.06297 0.07452 Eigenvalues --- 0.07958 0.08385 0.09214 0.12470 0.12982 Eigenvalues --- 0.15756 0.15782 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16080 0.16102 Eigenvalues --- 0.16244 0.17163 0.20961 0.22046 0.22246 Eigenvalues --- 0.22823 0.23016 0.23452 0.23561 0.23691 Eigenvalues --- 0.23956 0.24018 0.24771 0.24920 0.24969 Eigenvalues --- 0.25075 0.25099 0.25549 0.25894 0.26389 Eigenvalues --- 0.26745 0.28440 0.29213 0.33081 0.34129 Eigenvalues --- 0.34394 0.34840 0.34894 0.35181 0.35269 Eigenvalues --- 0.35304 0.35332 0.35383 0.35526 0.35728 Eigenvalues --- 0.35736 0.35871 0.36107 0.36324 0.37643 Eigenvalues --- 0.40378 0.41035 0.41557 0.41916 0.42327 Eigenvalues --- 0.43290 0.44059 0.44301 0.45337 0.45465 Eigenvalues --- 0.46386 0.46509 0.46635 0.46843 0.48048 Eigenvalues --- 0.48721 0.49514 0.51478 0.52166 0.52401 Eigenvalues --- 0.53847 0.53893 0.54743 0.55681 0.56489 Eigenvalues --- 0.59840 0.66095 1.26275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.79252053D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77895 0.66325 -0.15592 -0.22694 -0.03172 RFO-DIIS coefs: -0.01885 -0.01441 0.00565 Iteration 1 RMS(Cart)= 0.00079083 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36037 -0.00001 0.00011 -0.00011 0.00000 3.36037 R2 3.19032 -0.00000 0.00001 -0.00006 -0.00005 3.19027 R3 2.54814 -0.00000 -0.00004 0.00004 0.00000 2.54814 R4 2.59234 -0.00002 -0.00006 0.00005 -0.00001 2.59233 R5 1.82720 0.00002 -0.00008 0.00008 0.00000 1.82720 R6 2.66717 -0.00001 0.00025 -0.00022 0.00003 2.66720 R7 2.56903 0.00000 0.00003 -0.00002 0.00001 2.56904 R8 2.49448 -0.00001 -0.00004 0.00005 0.00001 2.49448 R9 2.55397 -0.00001 -0.00001 0.00002 0.00001 2.55398 R10 2.49479 -0.00000 -0.00002 0.00001 -0.00001 2.49478 R11 2.54480 0.00001 0.00002 -0.00003 -0.00001 2.54480 R12 2.71855 -0.00002 0.00000 -0.00001 -0.00001 2.71854 R13 2.53492 -0.00000 -0.00001 0.00003 0.00002 2.53494 R14 2.53128 -0.00002 0.00005 -0.00006 -0.00001 2.53127 R15 2.19748 -0.00001 0.00002 -0.00002 -0.00000 2.19748 R16 2.04359 0.00000 -0.00002 0.00003 0.00000 2.04359 R17 2.04017 0.00000 -0.00003 0.00004 0.00000 2.04018 R18 2.92688 -0.00001 -0.00002 0.00004 0.00002 2.92690 R19 2.05546 0.00001 -0.00002 0.00003 0.00001 2.05547 R20 2.06472 0.00000 -0.00004 0.00004 0.00000 2.06472 R21 2.95377 0.00000 -0.00003 -0.00006 -0.00009 2.95368 R22 2.78764 -0.00000 -0.00004 0.00004 -0.00000 2.78764 R23 2.64032 0.00001 -0.00002 0.00001 -0.00001 2.64031 R24 2.63688 -0.00001 0.00005 -0.00003 0.00002 2.63690 R25 2.62434 0.00001 0.00001 -0.00000 0.00001 2.62436 R26 2.04759 -0.00000 -0.00001 0.00002 0.00001 2.04760 R27 2.64351 -0.00001 0.00011 -0.00013 -0.00003 2.64348 R28 2.61071 -0.00001 -0.00004 0.00005 0.00001 2.61072 R29 2.06003 0.00000 -0.00002 0.00002 0.00000 2.06004 R30 2.58503 0.00001 -0.00010 0.00010 0.00001 2.58504 R31 2.61353 -0.00001 -0.00001 -0.00001 -0.00002 2.61351 R32 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R33 2.65038 0.00000 -0.00003 0.00005 0.00002 2.65040 R34 2.04506 0.00000 -0.00002 0.00002 0.00001 2.04507 R35 2.77681 -0.00001 0.00004 -0.00006 -0.00002 2.77680 R36 2.64932 -0.00000 0.00003 -0.00003 -0.00001 2.64932 R37 2.65081 0.00000 0.00003 -0.00004 -0.00001 2.65081 R38 2.62055 -0.00001 -0.00001 0.00002 0.00001 2.62056 R39 2.05045 0.00000 -0.00003 0.00003 0.00000 2.05045 R40 2.64912 -0.00000 0.00003 -0.00003 -0.00001 2.64911 R41 2.05016 0.00000 -0.00002 0.00002 -0.00000 2.05016 R42 2.65036 -0.00000 0.00002 -0.00003 -0.00000 2.65036 R43 2.70204 0.00001 -0.00005 0.00006 0.00001 2.70205 R44 2.61883 -0.00000 -0.00003 0.00004 0.00001 2.61884 R45 2.05045 0.00000 -0.00001 0.00001 -0.00000 2.05045 R46 2.04971 0.00000 -0.00002 0.00002 0.00000 2.04971 A1 1.55102 -0.00000 -0.00005 0.00005 0.00000 1.55103 A2 1.90089 -0.00000 0.00006 -0.00010 -0.00004 1.90085 A3 1.78706 -0.00000 -0.00009 0.00009 0.00000 1.78706 A4 1.78450 -0.00001 -0.00008 0.00007 -0.00001 1.78449 A5 1.91669 0.00001 0.00002 -0.00000 0.00002 1.91671 A6 2.10904 -0.00002 -0.00006 0.00004 -0.00002 2.10902 A7 2.24913 0.00001 0.00003 -0.00004 -0.00001 2.24912 A8 1.95592 -0.00000 -0.00003 0.00003 0.00000 1.95592 A9 2.01134 0.00001 0.00011 -0.00011 0.00000 2.01134 A10 2.15079 -0.00001 -0.00005 0.00004 -0.00001 2.15078 A11 2.12102 -0.00001 -0.00006 0.00007 0.00000 2.12103 A12 1.92508 -0.00001 0.00004 -0.00006 -0.00002 1.92506 A13 2.21938 -0.00000 0.00001 0.00001 0.00002 2.21941 A14 2.13872 0.00001 -0.00005 0.00005 -0.00000 2.13872 A15 1.93083 -0.00001 -0.00000 -0.00002 -0.00003 1.93080 A16 1.88044 0.00001 -0.00001 -0.00001 -0.00002 1.88041 A17 1.91747 0.00000 0.00009 -0.00007 0.00002 1.91749 A18 1.92863 -0.00001 0.00003 -0.00006 -0.00003 1.92860 A19 1.88924 0.00001 -0.00006 0.00013 0.00007 1.88931 A20 1.91745 -0.00000 -0.00005 0.00004 -0.00001 1.91744 A21 1.82844 0.00002 -0.00001 0.00002 0.00000 1.82844 A22 1.95348 0.00001 0.00019 -0.00017 0.00002 1.95350 A23 1.96029 -0.00001 -0.00019 0.00014 -0.00005 1.96024 A24 1.90593 -0.00003 -0.00004 -0.00002 -0.00006 1.90587 A25 1.94745 -0.00001 -0.00005 -0.00007 -0.00012 1.94732 A26 1.86900 0.00002 0.00010 0.00010 0.00021 1.86921 A27 2.08518 0.00003 0.00011 -0.00007 0.00005 2.08522 A28 2.12380 -0.00003 -0.00010 0.00008 -0.00002 2.12377 A29 2.06937 0.00000 -0.00002 -0.00001 -0.00003 2.06934 A30 2.07564 -0.00001 0.00009 -0.00008 0.00002 2.07566 A31 2.13278 0.00001 -0.00002 0.00004 0.00002 2.13280 A32 2.07283 -0.00000 -0.00006 0.00003 -0.00003 2.07280 A33 2.06717 -0.00000 -0.00002 0.00001 -0.00001 2.06716 A34 2.09115 -0.00001 0.00009 -0.00007 0.00001 2.09117 A35 2.12379 0.00001 -0.00008 0.00008 0.00000 2.12380 A36 2.06823 -0.00000 -0.00010 0.00010 0.00000 2.06823 A37 2.06716 0.00001 0.00003 -0.00002 0.00000 2.06716 A38 2.14661 -0.00000 0.00008 -0.00008 -0.00000 2.14661 A39 2.09654 0.00000 0.00020 -0.00021 -0.00001 2.09653 A40 2.05563 -0.00001 0.00002 -0.00004 -0.00002 2.05561 A41 2.09782 0.00001 0.00009 -0.00009 -0.00000 2.09782 A42 2.12848 -0.00000 -0.00012 0.00013 0.00002 2.12850 A43 2.22262 0.00001 -0.00006 0.00011 0.00004 2.22266 A44 2.04757 -0.00001 0.00007 -0.00007 -0.00000 2.04756 A45 2.01300 -0.00001 -0.00001 -0.00004 -0.00004 2.01296 A46 1.96761 0.00000 0.00003 -0.00004 -0.00000 1.96761 A47 2.19508 0.00001 -0.00003 0.00008 0.00004 2.19513 A48 2.11907 -0.00001 -0.00000 -0.00003 -0.00004 2.11904 A49 1.94989 -0.00000 0.00005 -0.00004 0.00002 1.94990 A50 2.10241 0.00000 -0.00004 0.00002 -0.00002 2.10240 A51 2.23074 0.00000 -0.00001 0.00001 -0.00000 2.23074 A52 2.00025 0.00000 -0.00000 -0.00001 -0.00001 2.00023 A53 2.09680 -0.00001 0.00001 -0.00002 -0.00000 2.09680 A54 2.18603 0.00000 -0.00001 0.00003 0.00002 2.18605 A55 2.12133 -0.00000 -0.00001 0.00001 -0.00000 2.12133 A56 2.07944 0.00000 0.00001 -0.00001 0.00000 2.07944 A57 2.08241 -0.00000 0.00000 0.00000 0.00000 2.08241 A58 2.10424 -0.00000 0.00000 -0.00001 -0.00001 2.10424 A59 2.10685 0.00000 0.00003 -0.00001 0.00002 2.10687 A60 2.07202 -0.00000 -0.00003 0.00002 -0.00001 2.07201 A61 2.08795 0.00000 -0.00002 0.00003 0.00000 2.08795 A62 2.10196 -0.00000 -0.00001 0.00001 -0.00001 2.10195 A63 2.09328 -0.00000 0.00004 -0.00003 0.00000 2.09328 A64 2.09942 -0.00000 0.00004 -0.00003 0.00000 2.09942 A65 2.09100 0.00000 -0.00003 0.00002 -0.00000 2.09099 A66 2.09277 0.00000 -0.00001 0.00001 0.00000 2.09277 A67 2.08741 0.00000 -0.00003 0.00002 -0.00001 2.08740 A68 2.09289 -0.00000 0.00004 -0.00003 0.00001 2.09289 A69 2.10288 0.00000 -0.00001 0.00001 0.00000 2.10289 A70 2.10493 -0.00000 0.00001 -0.00001 0.00000 2.10494 A71 2.07839 0.00000 0.00001 -0.00001 0.00000 2.07839 A72 2.09986 0.00000 -0.00002 0.00001 -0.00001 2.09985 A73 3.14133 -0.00000 0.00008 -0.00009 -0.00001 3.14133 A74 3.14033 0.00007 0.00061 0.00092 0.00152 3.14185 D1 -0.00731 0.00000 0.00023 -0.00031 -0.00008 -0.00739 D2 3.07743 -0.00000 0.00020 -0.00020 -0.00000 3.07743 D3 0.00021 -0.00000 -0.00030 0.00039 0.00009 0.00030 D4 3.12488 0.00000 -0.00012 0.00019 0.00007 3.12495 D5 -2.87962 0.00000 0.00050 -0.00011 0.00039 -2.87922 D6 -0.81646 -0.00002 0.00055 -0.00021 0.00033 -0.81613 D7 1.28672 0.00001 0.00068 -0.00011 0.00057 1.28729 D8 0.00347 0.00002 0.00024 -0.00006 0.00019 0.00366 D9 3.13646 -0.00000 0.00003 -0.00006 -0.00003 3.13643 D10 -0.01117 -0.00001 -0.00012 -0.00001 -0.00013 -0.01130 D11 3.12986 -0.00001 0.00001 -0.00004 -0.00003 3.12982 D12 -0.01219 0.00001 0.00017 -0.00009 0.00007 -0.01211 D13 -3.02721 0.00001 0.00022 -0.00006 0.00016 -3.02705 D14 0.00539 -0.00002 -0.00026 0.00009 -0.00017 0.00522 D15 -3.12776 0.00000 -0.00005 0.00009 0.00005 -3.12771 D16 0.01549 0.00000 -0.00003 0.00006 0.00004 0.01553 D17 -3.12557 -0.00000 -0.00015 0.00010 -0.00005 -3.12562 D18 3.01744 -0.00000 -0.00010 0.00004 -0.00006 3.01737 D19 -0.12363 -0.00000 -0.00022 0.00007 -0.00015 -0.12378 D20 1.75058 -0.00001 0.00002 -0.00009 -0.00007 1.75051 D21 -0.35931 0.00000 -0.00001 0.00001 0.00000 -0.35931 D22 -2.44778 0.00000 0.00000 0.00001 0.00001 -2.44777 D23 -1.23789 -0.00001 0.00009 -0.00005 0.00004 -1.23786 D24 2.93540 0.00000 0.00006 0.00005 0.00011 2.93550 D25 0.84693 -0.00000 0.00007 0.00004 0.00012 0.84705 D26 0.01262 -0.00000 -0.00008 0.00013 0.00005 0.01267 D27 -3.07493 0.00000 -0.00005 0.00002 -0.00003 -3.07495 D28 -0.01271 -0.00000 -0.00015 0.00018 0.00002 -0.01269 D29 -3.13947 -0.00000 -0.00003 -0.00003 -0.00006 -3.13953 D30 1.20762 0.00001 0.00055 0.00002 0.00057 1.20819 D31 -0.88755 0.00000 0.00036 0.00022 0.00058 -0.88697 D32 -2.95027 0.00001 0.00029 0.00015 0.00044 -2.94984 D33 -2.99454 0.00000 0.00055 -0.00005 0.00050 -2.99404 D34 1.19347 -0.00000 0.00036 0.00015 0.00051 1.19398 D35 -0.86925 -0.00000 0.00029 0.00008 0.00037 -0.86888 D36 -0.89414 0.00001 0.00048 0.00004 0.00052 -0.89362 D37 -2.98931 0.00000 0.00029 0.00024 0.00053 -2.98878 D38 1.23115 0.00000 0.00022 0.00017 0.00039 1.23154 D39 -0.08376 -0.00000 -0.00014 -0.00008 -0.00021 -0.08398 D40 -3.11819 0.00000 -0.00003 -0.00012 -0.00015 -3.11834 D41 1.93268 0.00001 -0.00007 -0.00017 -0.00024 1.93244 D42 -1.10174 0.00001 0.00003 -0.00021 -0.00018 -1.10192 D43 -2.23927 -0.00001 -0.00010 -0.00020 -0.00030 -2.23957 D44 1.00949 -0.00001 0.00001 -0.00025 -0.00024 1.00925 D45 0.13378 0.00000 0.00008 0.00009 0.00017 0.13395 D46 -3.00946 -0.00000 -0.00000 0.00002 0.00001 -3.00945 D47 -1.91339 -0.00001 0.00026 0.00003 0.00029 -1.91310 D48 1.22656 -0.00001 0.00018 -0.00005 0.00013 1.22669 D49 2.28508 0.00002 0.00027 0.00003 0.00030 2.28538 D50 -0.85816 0.00002 0.00019 -0.00004 0.00015 -0.85801 D51 -3.06414 0.00000 -0.00005 0.00001 -0.00004 -3.06418 D52 0.00986 0.00000 0.00008 -0.00005 0.00003 0.00989 D53 -0.02637 -0.00000 -0.00015 0.00006 -0.00010 -0.02647 D54 3.04763 -0.00001 -0.00003 -0.00000 -0.00003 3.04760 D55 0.02310 0.00000 0.00018 -0.00011 0.00007 0.02317 D56 3.11087 -0.00000 0.00007 -0.00006 0.00001 3.11088 D57 -3.01227 0.00001 0.00027 -0.00015 0.00013 -3.01214 D58 0.07550 0.00000 0.00017 -0.00010 0.00007 0.07557 D59 3.13739 -0.00000 0.00018 -0.00026 -0.00008 3.13731 D60 -0.05412 0.00000 -0.00000 0.00009 0.00009 -0.05403 D61 0.06105 0.00000 0.00006 -0.00021 -0.00015 0.06090 D62 -3.13046 0.00001 -0.00013 0.00015 0.00002 -3.13044 D63 -3.10527 0.00000 -0.00005 0.00018 0.00013 -3.10513 D64 0.08710 0.00000 -0.00012 0.00016 0.00004 0.08714 D65 0.08692 -0.00000 0.00014 -0.00018 -0.00004 0.08688 D66 -3.00390 -0.00000 0.00008 -0.00020 -0.00013 -3.00403 D67 -0.03792 -0.00000 -0.00013 0.00013 0.00000 -0.03792 D68 3.05044 0.00000 -0.00006 0.00016 0.00010 3.05054 D69 3.04363 -0.00000 -0.00013 0.00005 -0.00008 3.04355 D70 -0.04287 0.00000 -0.00003 0.00001 -0.00002 -0.04288 D71 0.06956 -0.00000 -0.00025 -0.00009 -0.00034 0.06922 D72 -3.13347 -0.00000 -0.00028 0.00003 -0.00025 -3.13373 D73 -3.07041 0.00000 -0.00017 -0.00002 -0.00018 -3.07059 D74 0.00974 -0.00000 -0.00020 0.00010 -0.00010 0.00964 D75 0.00703 0.00000 0.00033 -0.00042 -0.00008 0.00695 D76 3.13291 0.00000 0.00021 -0.00020 0.00001 3.13292 D77 -3.11609 -0.00000 0.00014 -0.00020 -0.00006 -3.11615 D78 0.00979 -0.00000 0.00001 0.00002 0.00003 0.00982 D79 -2.97665 -0.00001 -0.00021 -0.00025 -0.00046 -2.97712 D80 0.16247 -0.00000 -0.00022 -0.00024 -0.00047 0.16200 D81 0.18146 -0.00001 -0.00008 -0.00048 -0.00056 0.18090 D82 -2.96260 -0.00001 -0.00009 -0.00047 -0.00056 -2.96316 D83 -3.13875 -0.00000 -0.00003 -0.00001 -0.00003 -3.13879 D84 0.01626 -0.00000 -0.00004 -0.00004 -0.00008 0.01618 D85 0.00531 -0.00000 -0.00001 -0.00002 -0.00003 0.00528 D86 -3.12287 -0.00000 -0.00002 -0.00005 -0.00007 -3.12294 D87 3.13896 0.00000 0.00002 0.00002 0.00004 3.13900 D88 -0.00037 -0.00000 0.00004 -0.00001 0.00002 -0.00035 D89 -0.00505 0.00000 0.00001 0.00003 0.00004 -0.00501 D90 3.13881 0.00000 0.00002 -0.00000 0.00002 3.13883 D91 -0.00191 0.00000 0.00001 0.00000 0.00002 -0.00189 D92 -3.13894 -0.00000 -0.00001 -0.00001 -0.00002 -3.13896 D93 3.12653 0.00000 0.00002 0.00003 0.00006 3.12659 D94 -0.01050 0.00000 0.00000 0.00002 0.00002 -0.01047 D95 -0.00182 -0.00000 -0.00002 0.00001 -0.00001 -0.00183 D96 -3.14138 -0.00000 -0.00003 -0.00001 -0.00005 -3.14143 D97 3.13523 0.00000 0.00001 0.00002 0.00003 3.13526 D98 -0.00432 -0.00000 -0.00001 -0.00001 -0.00001 -0.00434 D99 0.00208 0.00000 0.00002 -0.00000 0.00001 0.00210 D100 -3.14130 0.00000 0.00000 -0.00001 -0.00000 -3.14130 D101 -3.14155 0.00000 0.00003 0.00002 0.00005 -3.14149 D102 -0.00175 0.00000 0.00002 0.00002 0.00004 -0.00171 D103 0.00138 -0.00000 -0.00001 -0.00002 -0.00003 0.00135 D104 3.14068 -0.00000 -0.00003 0.00001 -0.00001 3.14067 D105 -3.13841 -0.00000 -0.00000 -0.00001 -0.00001 -3.13842 D106 0.00089 0.00000 -0.00001 0.00002 0.00001 0.00090 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003953 0.000006 NO RMS Displacement 0.000791 0.000004 NO Predicted change in Energy=-8.806154D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178836 5.330163 7.762201 2 9 0 -0.086965 7.411384 1.273564 3 9 0 2.986338 10.136104 4.856389 4 8 0 2.683372 5.904516 5.076179 5 1 0 1.733379 5.733825 5.018733 6 7 0 4.837420 6.195557 1.552578 7 7 0 4.819489 8.207523 2.588637 8 7 0 4.678699 7.207308 3.486588 9 7 0 1.869999 7.712257 8.779844 10 7 0 -0.068135 9.159853 15.983813 11 6 0 4.914165 7.548866 1.448423 12 6 0 4.680217 6.019886 2.851382 13 6 0 4.399344 7.491209 4.868942 14 6 0 2.892947 7.296983 5.172226 15 6 0 2.050590 8.087981 4.119709 16 6 0 1.299984 7.386798 3.172567 17 6 0 0.630413 8.098264 2.185594 18 6 0 0.637339 9.496788 2.155184 19 6 0 1.416184 10.172326 3.074798 20 6 0 2.123958 9.477648 4.017002 21 6 0 2.534534 7.826947 6.501420 22 6 0 2.184355 7.103217 7.626723 23 6 0 1.759945 5.489307 9.389863 24 6 0 1.641210 6.835209 9.766088 25 6 0 1.279310 7.311925 11.108086 26 6 0 1.223723 6.441201 12.205462 27 6 0 0.876528 6.912405 13.462630 28 6 0 0.581163 8.271766 13.636071 29 6 0 0.637955 9.152624 12.546165 30 6 0 0.985754 8.670934 11.294152 31 6 0 0.222937 8.761672 14.930741 32 1 0 5.051331 8.064009 0.507527 33 1 0 4.565285 5.081896 3.373430 34 1 0 1.271887 6.303977 3.144700 35 1 0 -0.009008 10.003684 1.438481 36 1 0 2.543524 8.904308 6.626709 37 1 0 1.601313 4.612320 10.003780 38 1 0 1.463136 5.389116 12.090828 39 1 0 0.836550 6.237172 14.310845 40 1 0 0.408404 10.203674 12.687345 41 1 0 1.032428 9.341738 10.443077 42 1 0 4.697560 8.519078 5.063011 43 1 0 4.967602 6.812582 5.509510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181069 0.000000 3 F 5.673876 5.450314 0.000000 4 O 2.792696 4.940172 4.248110 0.000000 5 H 2.808557 4.489337 4.579992 0.966914 0.000000 6 N 6.810022 5.079927 5.465308 4.140096 4.675735 7 N 6.482130 5.141648 3.496079 4.006832 4.642050 8 N 5.296589 5.258391 3.649422 2.864507 3.632290 9 N 2.608706 7.763020 4.744971 4.200790 4.251919 10 N 9.343998 14.813808 11.580260 11.710870 11.628245 11 C 7.229693 5.006074 4.693032 4.565188 5.114576 12 C 5.554167 5.210739 4.881858 2.991726 3.669209 13 C 4.239307 5.749790 2.998702 2.346296 3.196593 14 C 3.329610 4.908415 2.858161 1.411422 1.952338 15 C 4.570531 3.623185 2.369204 2.466327 2.539866 16 C 5.105573 2.351690 3.638369 2.781126 2.515647 17 C 6.415492 1.348420 4.103208 4.169250 3.851464 18 C 7.153713 2.377137 3.636348 5.061905 4.853978 19 C 6.782325 3.623079 2.375029 4.881137 4.855902 20 C 5.588485 4.084615 1.371799 3.768564 3.895155 21 C 2.819578 5.863057 2.870969 2.397751 2.687261 22 C 1.778231 6.753998 4.185252 2.862023 2.979971 23 C 1.688218 8.542820 6.606750 4.430913 4.378045 24 C 2.563156 8.685709 6.067159 4.893622 4.874313 25 C 3.991425 9.929472 7.069204 6.351070 6.306885 26 C 4.678591 11.052853 8.412371 7.296936 7.239420 27 C 6.057589 12.237264 9.429258 8.637886 8.568701 28 C 6.760764 12.410408 9.292117 9.126604 9.056890 29 C 6.314414 11.429302 8.100295 8.398489 8.339686 30 C 5.005884 10.156248 6.898830 7.014140 6.968963 31 C 8.184666 13.727265 10.536509 10.551278 10.473643 32 H 8.267735 5.235917 5.241219 5.580612 6.065439 33 H 5.001808 5.610649 5.498842 2.667893 3.339420 34 H 4.805434 2.563977 4.533698 2.425381 2.012473 35 H 8.161979 2.598711 4.546617 6.106140 5.838306 36 H 3.767871 6.148533 2.201690 3.379712 3.646078 37 H 2.423532 9.322109 7.676335 5.207866 5.111351 38 H 4.387791 11.113307 8.785849 7.138621 7.085647 39 H 6.746045 13.122589 10.450358 9.423399 9.348850 40 H 7.151404 11.760811 8.244645 9.032612 8.974560 41 H 4.959243 9.437123 5.971588 6.583594 6.552243 42 H 4.878399 6.203110 2.363419 3.300464 4.067673 43 H 3.879356 6.621968 3.924000 2.496011 3.444529 6 7 8 9 10 6 N 0.000000 7 N 2.263128 0.000000 8 N 2.188431 1.351505 0.000000 9 N 7.958602 6.875742 6.013512 0.000000 10 N 15.527783 14.290785 13.510199 7.599280 0.000000 11 C 1.359479 1.320182 2.079957 7.939986 15.449794 12 C 1.320024 2.207756 1.346648 6.775553 14.313175 13 C 3.587324 2.426813 1.438590 4.662789 12.094754 14 C 4.253936 3.348967 2.457300 3.772769 11.363481 15 C 4.235311 3.166271 2.843129 4.678743 12.099374 16 C 4.069014 3.660802 3.398019 5.645565 13.005518 17 C 4.660462 4.209838 4.344537 6.720841 13.856615 18 C 5.376052 4.397779 4.831867 6.970661 13.850710 19 C 5.462298 3.959708 4.427742 6.229402 13.033456 20 C 4.920202 3.304441 3.458682 5.085840 12.170079 21 C 5.696996 4.547057 3.751081 2.376126 9.923018 22 C 6.690130 5.791868 4.834595 1.341431 8.896314 23 C 8.449419 7.937644 6.805829 2.307756 7.764982 24 C 8.836666 7.968721 6.985479 1.339490 6.854628 25 C 10.257395 9.269087 8.345898 2.435136 5.385458 26 C 11.251804 10.417905 9.409705 3.710541 4.830725 27 C 12.571869 11.639072 10.680116 4.853373 3.507103 28 C 12.978335 11.832723 10.997039 5.055401 2.592716 29 C 12.134196 10.841162 10.108798 4.216368 3.509421 30 C 10.763879 9.523564 8.760028 2.832436 4.831422 31 C 14.382408 13.181916 12.378954 6.453496 1.162855 32 H 2.151512 2.098896 3.122114 8.869940 16.337846 33 H 2.151697 3.232656 2.131442 6.588830 14.039945 34 H 3.906358 4.064255 3.541082 5.839165 13.220987 35 H 6.164635 5.278583 5.830013 7.916876 14.569908 36 H 6.192423 4.687382 4.159223 2.551591 9.718099 37 H 9.187048 8.846835 7.660161 3.343623 7.695966 38 H 11.094632 10.464232 9.363686 4.065112 5.631925 39 H 13.370941 12.536197 11.526830 5.816860 3.487025 40 H 12.635831 11.199383 10.576746 4.859216 3.490466 41 H 10.169435 8.793208 8.139031 2.474486 5.651908 42 H 4.212060 2.496890 2.050903 4.739294 11.932575 43 H 4.006867 3.240262 2.081223 4.593435 11.856616 11 12 13 14 15 11 C 0.000000 12 C 2.088254 0.000000 13 C 3.459525 2.512814 0.000000 14 C 4.244464 3.195564 1.548850 0.000000 15 C 3.953034 3.577794 2.536559 1.563022 0.000000 16 C 4.007647 3.660270 3.534773 2.558170 1.397192 17 C 4.381299 4.600417 4.666230 3.831590 2.399544 18 C 4.752383 5.377583 5.053662 4.362276 2.800245 19 C 4.665137 5.286453 4.393926 3.853263 2.416362 20 C 4.254768 4.455250 3.138331 2.584800 1.395387 21 C 5.592205 4.603500 2.501044 1.475154 2.444358 22 C 6.769184 5.496073 3.558380 2.562070 3.645106 23 C 8.789616 7.180616 5.604709 4.726505 5.883205 24 C 8.966889 7.596939 5.658593 4.783686 5.798157 25 C 10.323633 9.022677 6.978085 6.151299 7.073510 26 C 11.426293 9.981166 8.062978 7.279085 8.293069 27 C 12.690499 11.307663 9.305736 8.540763 9.489498 28 C 12.955163 11.755115 9.594286 8.827866 9.630894 29 C 12.000745 10.960965 8.709081 7.931164 8.610119 30 C 10.659729 9.589446 7.370730 6.557675 7.276423 31 C 14.326598 13.164181 10.967965 10.222665 10.985107 32 H 1.081422 3.132063 4.446924 5.196765 4.696050 33 H 3.148541 1.079615 2.840578 3.307414 3.989633 34 H 4.206339 3.432704 3.763445 2.779345 2.177084 35 H 5.501260 6.313143 6.124881 5.448710 3.885981 36 H 5.854213 5.209457 2.920729 2.195703 2.682242 37 H 9.632882 7.913134 6.517940 5.676235 6.848676 38 H 11.394512 9.803818 8.074388 7.317880 8.436096 39 H 13.556894 12.088849 10.169347 9.426893 10.428740 40 H 12.396098 11.510806 9.187627 8.432012 8.976486 41 H 9.959221 9.054000 6.769901 5.951843 6.526373 42 H 3.748796 3.337299 1.087709 2.182217 2.842905 43 H 4.127638 2.788657 1.092603 2.156988 3.473780 16 17 18 19 20 16 C 0.000000 17 C 1.388749 0.000000 18 C 2.434383 1.398872 0.000000 19 C 2.789664 2.389529 1.381535 0.000000 20 C 2.400762 2.736317 2.382597 1.367944 0.000000 21 C 3.577584 4.725002 5.027672 4.300378 3.010934 22 C 4.549949 5.745497 6.169293 5.543423 4.321072 23 C 6.516656 7.744933 8.346300 7.869491 6.701269 24 C 6.625346 7.751188 8.125123 7.480666 6.345670 25 C 7.935899 8.980548 9.237976 8.528443 7.462390 26 C 9.082575 10.173280 10.520862 9.865463 8.779597 27 C 10.309693 11.341885 11.601490 10.900705 9.866937 28 C 10.525435 11.451897 11.546194 10.763358 9.816357 29 C 9.561420 10.414084 10.396678 9.557836 8.663744 30 C 8.228481 9.133457 9.182819 8.366435 7.409670 31 C 11.887177 12.768904 12.803397 11.999049 11.101180 32 H 4.651199 4.728805 4.924526 4.924446 4.783754 33 H 4.001888 5.098298 6.033585 5.993204 5.069211 34 H 1.083544 2.133269 3.402327 3.871670 3.399871 35 H 3.401266 2.144217 1.090125 2.176498 3.387481 36 H 3.972446 4.902367 4.896846 3.936348 2.704686 37 H 7.379295 8.615015 9.294499 8.885873 7.732146 38 H 9.140719 10.302746 10.782946 10.206376 9.074109 39 H 11.207035 12.268979 12.586693 11.919319 10.868362 40 H 9.962967 10.713020 10.558338 9.665281 8.868207 41 H 7.533505 8.360255 8.298753 7.424870 6.519537 42 H 4.049612 4.999829 5.088886 4.177757 2.938778 43 H 4.386622 5.613609 6.099807 5.461527 4.173305 21 22 23 24 25 21 C 0.000000 22 C 1.383010 0.000000 23 C 3.795741 2.427651 0.000000 24 C 3.526986 2.223447 1.402532 0.000000 25 C 4.802312 3.603131 2.550536 1.469417 0.000000 26 C 6.014533 4.725032 3.020138 2.506009 1.401958 27 C 7.214139 5.983697 4.403755 3.775595 2.421926 28 C 7.410584 6.328348 5.211706 4.261943 2.792743 29 C 6.472508 5.549083 4.963969 3.755763 2.422308 30 C 5.106986 4.164663 3.787933 2.476790 1.402747 31 C 8.790372 7.742500 6.616048 5.691783 4.222604 32 H 6.505169 7.734703 9.816222 9.942828 11.276774 33 H 4.630721 5.276842 6.650818 7.245026 8.694571 34 H 3.896317 4.643265 6.316958 6.652924 8.026925 35 H 6.069691 7.177597 9.313070 9.061540 10.119614 36 H 1.084659 2.091163 4.462202 3.866658 4.921042 37 H 4.844714 3.492120 1.082203 2.235917 2.934458 38 H 6.191316 4.835962 2.719071 2.743594 2.167203 39 H 8.148475 6.873434 5.062412 4.654023 3.407168 40 H 6.959520 6.194896 5.909764 4.626025 3.408042 41 H 4.481916 3.777534 4.059528 2.666762 2.150193 42 H 2.688261 3.859208 6.044067 5.856247 7.048729 43 H 2.816495 3.509063 5.205503 5.402208 6.722863 26 27 28 29 30 26 C 0.000000 27 C 1.386740 0.000000 28 C 2.410496 1.401850 0.000000 29 C 2.794820 2.432160 1.402509 0.000000 30 C 2.420501 2.794038 2.409899 1.385830 0.000000 31 C 3.716625 2.449963 1.429862 2.451793 3.716840 32 H 12.414740 13.659790 13.870264 12.868247 11.543334 33 H 9.540363 10.897231 11.461688 10.776539 9.403833 34 H 9.061930 10.343412 10.696643 9.843993 8.491050 35 H 11.407840 12.446700 12.334060 11.159010 9.995000 36 H 6.239492 7.312754 7.306307 6.223569 4.926067 37 H 2.887002 4.216556 5.256023 5.292082 4.303059 38 H 1.085054 2.132219 3.387524 3.879722 3.410706 39 H 2.150387 1.084899 2.158730 3.413707 3.878903 40 H 3.879841 3.413599 2.159212 1.085050 2.150259 41 H 3.399369 3.878616 3.397600 2.148104 1.084659 42 H 8.209733 9.366711 9.513319 8.536941 7.254494 43 H 7.680516 8.944214 9.349388 8.586975 7.264342 31 32 33 34 35 31 C 0.000000 32 H 15.225939 0.000000 33 H 12.882863 4.164450 0.000000 34 H 12.085170 4.933213 3.520265 0.000000 35 H 13.551291 5.498732 6.992295 4.270797 0.000000 36 H 8.623365 6.666302 5.411301 4.528043 5.885725 37 H 6.587259 10.676873 7.277855 7.072285 10.248136 38 H 4.580102 12.417853 9.258010 8.994819 11.701878 39 H 2.670935 14.547621 11.613146 11.174828 13.438725 40 H 2.673312 13.209198 11.413206 10.344821 11.258382 41 H 4.596833 10.793486 8.978154 7.908960 9.088758 42 H 10.837583 4.591805 3.832284 4.507973 6.123158 43 H 10.727087 5.156832 2.778484 4.416936 7.177957 36 37 38 39 40 36 H 0.000000 37 H 5.541979 0.000000 38 H 6.586381 2.231205 0.000000 39 H 8.311036 4.666456 2.457698 0.000000 40 H 6.555791 6.315678 4.964702 4.307227 0.000000 41 H 4.127884 4.783723 4.303930 4.963499 2.483762 42 H 2.689503 7.018597 8.345560 10.277982 8.908715 43 H 3.391107 6.030880 7.590869 9.739619 9.154622 41 42 43 41 H 0.000000 42 H 6.561637 0.000000 43 H 6.798700 1.784492 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396285 0.0578588 0.0550100 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4966194578 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4518150340 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000341 -0.000335 0.000242 Rot= 1.000000 0.000007 -0.000004 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2335 1481. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3228 1779. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682286 A.U. after 8 cycles NFock= 8 Conv=0.28D-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 0.000010852 0.000009722 -0.000011007 2 9 -0.000002927 0.000004438 0.000003498 3 9 -0.000003432 -0.000012014 -0.000004802 4 8 0.000020179 0.000014515 0.000002334 5 1 -0.000021751 -0.000004436 0.000006800 6 7 0.000001915 -0.000000656 0.000003995 7 7 0.000007213 0.000008792 0.000009752 8 7 -0.000001089 0.000007235 -0.000000665 9 7 -0.000004851 -0.000006819 0.000004643 10 7 -0.000014394 -0.000008364 -0.000012321 11 6 -0.000012514 -0.000014559 0.000010788 12 6 0.000005141 0.000001470 -0.000012000 13 6 0.000003512 0.000016143 -0.000009926 14 6 -0.000009788 -0.000035929 0.000006330 15 6 -0.000007664 0.000029290 -0.000011365 16 6 -0.000009225 -0.000017097 -0.000001934 17 6 0.000011168 0.000011992 0.000006915 18 6 -0.000001942 -0.000007354 -0.000001416 19 6 -0.000012968 -0.000005628 -0.000014343 20 6 0.000016731 -0.000004479 0.000020145 21 6 0.000004220 0.000000943 0.000006503 22 6 -0.000003296 -0.000006821 0.000000501 23 6 -0.000007153 -0.000002901 0.000008458 24 6 0.000007640 0.000004212 -0.000013281 25 6 0.000005156 -0.000002246 -0.000003216 26 6 -0.000004470 0.000005707 0.000010039 27 6 0.000002987 -0.000003156 -0.000014505 28 6 -0.000014938 -0.000001830 -0.000004877 29 6 0.000001096 -0.000010557 -0.000003412 30 6 0.000001068 0.000009010 0.000006813 31 6 0.000031359 0.000012225 0.000020323 32 1 -0.000000995 0.000000347 0.000000525 33 1 -0.000000441 -0.000003697 -0.000004364 34 1 0.000003915 0.000001522 -0.000007404 35 1 0.000000823 0.000005092 -0.000000403 36 1 -0.000000641 0.000001874 -0.000000194 37 1 0.000002376 0.000000438 -0.000000956 38 1 0.000000269 -0.000004060 0.000000050 39 1 -0.000000021 -0.000002663 0.000002765 40 1 -0.000001261 0.000002375 0.000001040 41 1 0.000000915 -0.000000574 0.000000236 42 1 -0.000002810 0.000010094 0.000003297 43 1 0.000000035 -0.000001598 -0.000003360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035929 RMS 0.000009318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032488 RMS 0.000006174 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 1 3 2 4 5 6 7 8 9 10 11 12 DE= -5.99D-08 DEPred=-8.81D-08 R= 6.80D-01 Trust test= 6.80D-01 RLast= 2.73D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00398 0.00537 0.00958 0.01153 0.01209 Eigenvalues --- 0.01327 0.01521 0.01568 0.01672 0.01792 Eigenvalues --- 0.01816 0.01828 0.02015 0.02048 0.02061 Eigenvalues --- 0.02080 0.02101 0.02123 0.02127 0.02155 Eigenvalues --- 0.02161 0.02166 0.02171 0.02197 0.02200 Eigenvalues --- 0.02215 0.02242 0.02296 0.02321 0.02417 Eigenvalues --- 0.02451 0.02501 0.02553 0.02923 0.03404 Eigenvalues --- 0.05429 0.05523 0.06190 0.06660 0.07396 Eigenvalues --- 0.07936 0.08384 0.09241 0.12490 0.13039 Eigenvalues --- 0.15698 0.15783 0.15997 0.16000 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16093 0.16124 Eigenvalues --- 0.16264 0.17051 0.20167 0.22046 0.22261 Eigenvalues --- 0.22847 0.23024 0.23541 0.23670 0.23834 Eigenvalues --- 0.23960 0.24092 0.24790 0.24933 0.24982 Eigenvalues --- 0.25079 0.25102 0.25551 0.25893 0.26386 Eigenvalues --- 0.26841 0.28560 0.30837 0.33104 0.34369 Eigenvalues --- 0.34421 0.34858 0.34900 0.35168 0.35265 Eigenvalues --- 0.35305 0.35362 0.35382 0.35531 0.35734 Eigenvalues --- 0.35736 0.35893 0.36117 0.36385 0.37808 Eigenvalues --- 0.40406 0.41020 0.41584 0.41802 0.42328 Eigenvalues --- 0.43321 0.44158 0.44373 0.45381 0.45524 Eigenvalues --- 0.46345 0.46506 0.46771 0.47132 0.48208 Eigenvalues --- 0.49018 0.49504 0.51513 0.52197 0.52401 Eigenvalues --- 0.53823 0.54038 0.55066 0.55818 0.56534 Eigenvalues --- 0.60123 0.67102 1.26351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.72536936D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83880 0.22242 0.13611 -0.10487 -0.07775 RFO-DIIS coefs: -0.00943 -0.00326 -0.00330 0.00128 Iteration 1 RMS(Cart)= 0.00031435 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36037 -0.00001 0.00002 -0.00004 -0.00002 3.36035 R2 3.19027 0.00001 -0.00002 0.00002 -0.00000 3.19027 R3 2.54814 -0.00000 0.00000 -0.00000 -0.00000 2.54814 R4 2.59233 -0.00001 -0.00001 -0.00001 -0.00002 2.59231 R5 1.82720 0.00002 -0.00004 0.00006 0.00002 1.82722 R6 2.66720 -0.00001 0.00007 -0.00007 -0.00000 2.66720 R7 2.56904 -0.00001 0.00001 -0.00001 -0.00000 2.56904 R8 2.49448 -0.00001 0.00001 -0.00001 -0.00000 2.49448 R9 2.55398 -0.00001 0.00000 -0.00001 -0.00000 2.55397 R10 2.49478 0.00000 -0.00000 0.00000 -0.00000 2.49478 R11 2.54480 0.00001 -0.00001 0.00001 0.00001 2.54480 R12 2.71854 -0.00001 0.00002 -0.00003 -0.00001 2.71853 R13 2.53494 -0.00001 0.00001 -0.00001 -0.00000 2.53494 R14 2.53127 -0.00001 0.00002 -0.00003 -0.00001 2.53126 R15 2.19748 -0.00001 0.00001 -0.00001 -0.00000 2.19747 R16 2.04359 -0.00000 -0.00000 0.00000 0.00000 2.04359 R17 2.04018 0.00000 -0.00001 0.00002 0.00000 2.04018 R18 2.92690 0.00000 0.00001 0.00001 0.00002 2.92692 R19 2.05547 0.00001 -0.00001 0.00002 0.00002 2.05549 R20 2.06472 -0.00000 -0.00001 0.00001 0.00000 2.06472 R21 2.95368 0.00001 -0.00004 0.00004 -0.00000 2.95368 R22 2.78764 -0.00000 -0.00002 0.00001 -0.00001 2.78763 R23 2.64031 0.00001 -0.00001 0.00002 0.00000 2.64032 R24 2.63690 -0.00002 0.00001 -0.00002 -0.00001 2.63689 R25 2.62436 0.00000 0.00000 0.00000 0.00001 2.62436 R26 2.04760 -0.00000 -0.00000 0.00000 0.00000 2.04760 R27 2.64348 -0.00001 0.00002 -0.00004 -0.00001 2.64347 R28 2.61072 -0.00001 0.00001 -0.00002 -0.00001 2.61071 R29 2.06004 0.00000 -0.00001 0.00001 0.00000 2.06004 R30 2.58504 0.00001 -0.00002 0.00003 0.00001 2.58505 R31 2.61351 -0.00001 -0.00001 -0.00001 -0.00002 2.61350 R32 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R33 2.65040 0.00000 0.00000 0.00000 0.00001 2.65041 R34 2.04507 -0.00000 -0.00000 0.00000 -0.00000 2.04507 R35 2.77680 0.00000 0.00001 -0.00001 -0.00000 2.77679 R36 2.64932 0.00000 0.00001 -0.00001 0.00000 2.64932 R37 2.65081 0.00001 0.00000 0.00000 0.00000 2.65081 R38 2.62056 -0.00001 0.00001 -0.00001 -0.00001 2.62055 R39 2.05045 0.00000 -0.00001 0.00002 0.00000 2.05046 R40 2.64911 0.00000 0.00000 -0.00000 -0.00000 2.64911 R41 2.05016 0.00000 -0.00001 0.00001 0.00000 2.05017 R42 2.65036 -0.00000 0.00001 -0.00001 -0.00000 2.65035 R43 2.70205 0.00000 -0.00002 0.00002 0.00001 2.70206 R44 2.61884 -0.00000 -0.00000 0.00000 -0.00000 2.61884 R45 2.05045 0.00000 -0.00001 0.00001 0.00000 2.05045 R46 2.04971 -0.00000 -0.00000 0.00001 0.00000 2.04971 A1 1.55103 -0.00000 -0.00001 0.00000 -0.00000 1.55102 A2 1.90085 0.00000 0.00002 -0.00003 -0.00001 1.90084 A3 1.78706 -0.00001 -0.00002 0.00001 -0.00001 1.78705 A4 1.78449 -0.00001 0.00000 -0.00002 -0.00001 1.78448 A5 1.91671 0.00000 -0.00001 0.00002 0.00001 1.91672 A6 2.10902 -0.00001 0.00001 -0.00002 -0.00001 2.10901 A7 2.24912 0.00000 -0.00001 0.00000 -0.00001 2.24911 A8 1.95592 -0.00000 -0.00001 -0.00000 -0.00001 1.95591 A9 2.01134 0.00001 0.00001 0.00001 0.00001 2.01135 A10 2.15078 -0.00001 -0.00000 -0.00001 -0.00001 2.15077 A11 2.12103 -0.00001 -0.00000 -0.00000 -0.00000 2.12102 A12 1.92506 0.00000 0.00002 -0.00002 -0.00000 1.92506 A13 2.21941 -0.00001 0.00001 -0.00002 -0.00001 2.21940 A14 2.13872 0.00001 -0.00003 0.00004 0.00001 2.13873 A15 1.93080 -0.00000 0.00002 -0.00002 -0.00000 1.93079 A16 1.88041 0.00000 -0.00002 0.00004 0.00002 1.88044 A17 1.91749 -0.00000 0.00003 -0.00005 -0.00002 1.91747 A18 1.92860 -0.00001 0.00003 -0.00004 -0.00002 1.92859 A19 1.88931 0.00000 -0.00003 0.00005 0.00001 1.88932 A20 1.91744 0.00000 -0.00002 0.00003 0.00001 1.91745 A21 1.82844 0.00001 -0.00001 0.00005 0.00004 1.82849 A22 1.95350 0.00001 0.00004 0.00001 0.00005 1.95355 A23 1.96024 -0.00001 -0.00007 0.00005 -0.00002 1.96022 A24 1.90587 -0.00002 0.00001 -0.00007 -0.00007 1.90580 A25 1.94732 -0.00001 -0.00002 -0.00005 -0.00007 1.94725 A26 1.86921 0.00001 0.00005 0.00001 0.00006 1.86927 A27 2.08522 0.00002 0.00002 0.00002 0.00004 2.08526 A28 2.12377 -0.00003 -0.00001 -0.00005 -0.00006 2.12372 A29 2.06934 0.00001 -0.00001 0.00002 0.00001 2.06934 A30 2.07566 -0.00001 0.00003 -0.00005 -0.00002 2.07564 A31 2.13280 0.00001 -0.00001 0.00003 0.00002 2.13282 A32 2.07280 0.00000 -0.00001 0.00001 -0.00001 2.07279 A33 2.06716 -0.00000 -0.00001 0.00000 -0.00000 2.06715 A34 2.09117 -0.00001 0.00004 -0.00005 -0.00001 2.09115 A35 2.12380 0.00001 -0.00003 0.00005 0.00002 2.12381 A36 2.06823 -0.00000 -0.00001 -0.00000 -0.00001 2.06822 A37 2.06716 0.00001 -0.00001 0.00003 0.00002 2.06718 A38 2.14661 -0.00000 0.00002 -0.00003 -0.00001 2.14660 A39 2.09653 0.00000 0.00002 -0.00001 0.00001 2.09654 A40 2.05561 -0.00001 -0.00000 -0.00001 -0.00002 2.05559 A41 2.09782 0.00001 0.00001 0.00001 0.00002 2.09784 A42 2.12850 -0.00000 -0.00001 0.00000 -0.00001 2.12849 A43 2.22266 -0.00001 -0.00004 0.00002 -0.00001 2.22265 A44 2.04756 0.00001 0.00003 -0.00001 0.00001 2.04758 A45 2.01296 0.00001 0.00001 -0.00001 0.00000 2.01296 A46 1.96761 0.00001 0.00000 0.00001 0.00001 1.96762 A47 2.19513 -0.00001 -0.00002 0.00001 -0.00000 2.19512 A48 2.11904 0.00000 0.00001 -0.00002 -0.00001 2.11903 A49 1.94990 -0.00000 0.00002 -0.00002 -0.00000 1.94990 A50 2.10240 0.00000 -0.00002 0.00001 -0.00000 2.10239 A51 2.23074 0.00000 -0.00000 0.00001 0.00001 2.23074 A52 2.00023 0.00000 -0.00001 0.00001 0.00000 2.00023 A53 2.09680 -0.00001 0.00001 -0.00003 -0.00001 2.09679 A54 2.18605 0.00000 -0.00000 0.00001 0.00001 2.18606 A55 2.12133 0.00000 -0.00000 0.00000 0.00000 2.12133 A56 2.07944 0.00000 -0.00000 0.00001 0.00000 2.07944 A57 2.08241 -0.00000 0.00000 -0.00001 -0.00000 2.08241 A58 2.10424 0.00000 -0.00000 0.00000 0.00000 2.10424 A59 2.10687 0.00000 0.00001 -0.00000 0.00001 2.10687 A60 2.07201 -0.00000 -0.00001 0.00000 -0.00001 2.07200 A61 2.08795 0.00000 -0.00001 0.00001 0.00000 2.08795 A62 2.10195 -0.00000 -0.00000 0.00000 -0.00000 2.10194 A63 2.09328 -0.00000 0.00001 -0.00002 -0.00000 2.09328 A64 2.09942 -0.00000 0.00001 -0.00002 -0.00000 2.09941 A65 2.09099 0.00000 -0.00001 0.00001 0.00000 2.09100 A66 2.09277 0.00000 -0.00001 0.00001 0.00000 2.09277 A67 2.08740 0.00000 -0.00001 0.00001 0.00000 2.08741 A68 2.09289 -0.00000 0.00001 -0.00002 -0.00000 2.09289 A69 2.10289 -0.00000 -0.00000 0.00000 -0.00000 2.10289 A70 2.10494 -0.00000 0.00000 -0.00000 0.00000 2.10494 A71 2.07839 0.00000 0.00001 -0.00000 0.00000 2.07840 A72 2.09985 0.00000 -0.00001 0.00001 -0.00000 2.09985 A73 3.14133 -0.00000 -0.00000 -0.00001 -0.00001 3.14132 A74 3.14185 -0.00003 -0.00016 -0.00030 -0.00046 3.14139 D1 -0.00739 0.00000 0.00009 -0.00000 0.00009 -0.00730 D2 3.07743 0.00000 0.00011 -0.00003 0.00008 3.07751 D3 0.00030 -0.00000 -0.00011 0.00002 -0.00010 0.00020 D4 3.12495 0.00000 -0.00004 0.00005 0.00001 3.12496 D5 -2.87922 -0.00000 0.00020 -0.00025 -0.00005 -2.87927 D6 -0.81613 -0.00001 0.00023 -0.00030 -0.00007 -0.81620 D7 1.28729 -0.00000 0.00028 -0.00025 0.00002 1.28731 D8 0.00366 0.00000 0.00000 0.00010 0.00010 0.00376 D9 3.13643 -0.00000 0.00001 -0.00004 -0.00002 3.13641 D10 -0.01130 -0.00000 0.00001 -0.00004 -0.00003 -0.01133 D11 3.12982 -0.00000 0.00003 -0.00008 -0.00005 3.12977 D12 -0.01211 0.00000 0.00001 0.00008 0.00010 -0.01202 D13 -3.02705 0.00000 0.00004 0.00010 0.00014 -3.02691 D14 0.00522 -0.00000 -0.00001 -0.00012 -0.00012 0.00510 D15 -3.12771 -0.00000 -0.00002 0.00002 -0.00000 -3.12772 D16 0.01553 -0.00000 -0.00001 -0.00003 -0.00004 0.01549 D17 -3.12562 -0.00000 -0.00004 0.00001 -0.00002 -3.12564 D18 3.01737 -0.00000 -0.00004 -0.00005 -0.00009 3.01729 D19 -0.12378 -0.00000 -0.00006 -0.00001 -0.00007 -0.12384 D20 1.75051 -0.00000 0.00006 -0.00008 -0.00003 1.75049 D21 -0.35931 0.00000 0.00002 -0.00004 -0.00002 -0.35933 D22 -2.44777 -0.00000 0.00005 -0.00007 -0.00003 -2.44779 D23 -1.23786 -0.00000 0.00008 -0.00006 0.00002 -1.23784 D24 2.93550 0.00000 0.00005 -0.00002 0.00003 2.93553 D25 0.84705 -0.00000 0.00007 -0.00005 0.00002 0.84707 D26 0.01267 -0.00000 -0.00005 -0.00001 -0.00006 0.01261 D27 -3.07495 -0.00000 -0.00006 0.00002 -0.00005 -3.07500 D28 -0.01269 -0.00000 -0.00004 0.00003 -0.00002 -0.01271 D29 -3.13953 -0.00000 0.00000 -0.00001 -0.00001 -3.13954 D30 1.20819 0.00000 -0.00012 -0.00005 -0.00017 1.20803 D31 -0.88697 -0.00001 -0.00016 -0.00005 -0.00021 -0.88719 D32 -2.94984 -0.00000 -0.00022 0.00002 -0.00020 -2.95004 D33 -2.99404 0.00000 -0.00011 -0.00004 -0.00015 -2.99419 D34 1.19398 -0.00000 -0.00015 -0.00004 -0.00020 1.19378 D35 -0.86888 -0.00000 -0.00021 0.00002 -0.00019 -0.86907 D36 -0.89362 0.00000 -0.00014 -0.00000 -0.00014 -0.89376 D37 -2.98878 -0.00000 -0.00019 -0.00000 -0.00019 -2.98897 D38 1.23154 0.00000 -0.00025 0.00007 -0.00018 1.23136 D39 -0.08398 -0.00000 0.00003 -0.00014 -0.00011 -0.08408 D40 -3.11834 -0.00000 -0.00001 0.00002 0.00001 -3.11833 D41 1.93244 0.00001 0.00005 -0.00011 -0.00007 1.93238 D42 -1.10192 0.00001 0.00000 0.00004 0.00005 -1.10187 D43 -2.23957 -0.00001 0.00006 -0.00021 -0.00015 -2.23972 D44 1.00925 -0.00000 0.00001 -0.00005 -0.00004 1.00921 D45 0.13395 -0.00000 0.00001 0.00006 0.00007 0.13402 D46 -3.00945 -0.00000 -0.00002 0.00004 0.00002 -3.00943 D47 -1.91310 -0.00001 0.00008 -0.00001 0.00007 -1.91302 D48 1.22669 -0.00001 0.00006 -0.00003 0.00002 1.22671 D49 2.28538 0.00001 0.00005 0.00010 0.00016 2.28554 D50 -0.85801 0.00001 0.00002 0.00008 0.00011 -0.85791 D51 -3.06418 0.00000 -0.00007 0.00012 0.00005 -3.06413 D52 0.00989 -0.00000 0.00004 -0.00003 0.00001 0.00990 D53 -0.02647 -0.00000 -0.00003 -0.00004 -0.00006 -0.02653 D54 3.04760 -0.00000 0.00008 -0.00019 -0.00011 3.04749 D55 0.02317 0.00000 0.00006 -0.00005 0.00001 0.02317 D56 3.11088 -0.00000 0.00011 -0.00017 -0.00006 3.11082 D57 -3.01214 0.00000 0.00001 0.00010 0.00012 -3.01202 D58 0.07557 0.00000 0.00006 -0.00001 0.00005 0.07562 D59 3.13731 0.00000 0.00005 -0.00004 0.00000 3.13731 D60 -0.05403 0.00000 -0.00002 0.00006 0.00004 -0.05399 D61 0.06090 0.00000 -0.00006 0.00010 0.00004 0.06094 D62 -3.13044 0.00000 -0.00013 0.00021 0.00008 -3.13036 D63 -3.10513 -0.00000 -0.00003 0.00007 0.00004 -3.10510 D64 0.08714 -0.00000 -0.00004 0.00002 -0.00002 0.08713 D65 0.08688 0.00000 0.00004 -0.00004 0.00000 0.08688 D66 -3.00403 -0.00000 0.00003 -0.00008 -0.00005 -3.00408 D67 -0.03792 -0.00000 -0.00001 -0.00001 -0.00002 -0.03794 D68 3.05054 0.00000 0.00000 0.00004 0.00004 3.05058 D69 3.04355 -0.00000 0.00000 -0.00008 -0.00008 3.04347 D70 -0.04288 0.00000 -0.00005 0.00004 -0.00001 -0.04289 D71 0.06922 0.00000 -0.00013 0.00006 -0.00007 0.06915 D72 -3.13373 -0.00000 -0.00012 0.00003 -0.00008 -3.13381 D73 -3.07059 0.00000 -0.00011 0.00008 -0.00002 -3.07062 D74 0.00964 -0.00000 -0.00009 0.00005 -0.00004 0.00960 D75 0.00695 0.00000 0.00011 -0.00003 0.00009 0.00704 D76 3.13292 0.00000 0.00007 0.00001 0.00008 3.13300 D77 -3.11615 -0.00000 0.00004 -0.00006 -0.00003 -3.11618 D78 0.00982 -0.00000 -0.00001 -0.00002 -0.00003 0.00978 D79 -2.97712 -0.00001 -0.00007 -0.00029 -0.00036 -2.97748 D80 0.16200 -0.00001 -0.00009 -0.00026 -0.00034 0.16166 D81 0.18090 -0.00001 -0.00002 -0.00033 -0.00036 0.18054 D82 -2.96316 -0.00000 -0.00004 -0.00030 -0.00034 -2.96351 D83 -3.13879 0.00000 -0.00002 0.00001 -0.00000 -3.13879 D84 0.01618 -0.00000 -0.00002 -0.00001 -0.00003 0.01615 D85 0.00528 -0.00000 -0.00000 -0.00002 -0.00002 0.00526 D86 -3.12294 -0.00000 -0.00001 -0.00003 -0.00004 -3.12298 D87 3.13900 -0.00000 0.00001 -0.00001 0.00001 3.13900 D88 -0.00035 -0.00000 0.00002 -0.00003 -0.00001 -0.00036 D89 -0.00501 0.00000 -0.00000 0.00002 0.00002 -0.00499 D90 3.13883 -0.00000 0.00001 -0.00000 0.00001 3.13884 D91 -0.00189 -0.00000 -0.00000 -0.00000 -0.00000 -0.00189 D92 -3.13896 0.00000 -0.00000 -0.00000 -0.00000 -3.13896 D93 3.12659 0.00000 0.00001 0.00002 0.00002 3.12661 D94 -0.01047 0.00000 0.00001 0.00001 0.00002 -0.01045 D95 -0.00183 0.00000 0.00000 0.00002 0.00002 -0.00181 D96 -3.14143 0.00000 0.00001 0.00002 0.00003 -3.14140 D97 3.13526 0.00000 0.00000 0.00002 0.00002 3.13528 D98 -0.00434 0.00000 0.00001 0.00002 0.00003 -0.00431 D99 0.00210 -0.00000 -0.00001 -0.00001 -0.00002 0.00208 D100 -3.14130 -0.00000 0.00000 -0.00001 -0.00001 -3.14131 D101 -3.14149 -0.00000 -0.00001 -0.00001 -0.00003 -3.14152 D102 -0.00171 -0.00000 -0.00001 -0.00001 -0.00002 -0.00172 D103 0.00135 0.00000 0.00000 -0.00001 -0.00000 0.00135 D104 3.14067 0.00000 -0.00001 0.00002 0.00001 3.14068 D105 -3.13842 -0.00000 -0.00000 -0.00001 -0.00001 -3.13843 D106 0.00090 0.00000 -0.00001 0.00001 0.00000 0.00090 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001379 0.000006 NO RMS Displacement 0.000314 0.000004 NO Predicted change in Energy=-2.684443D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178962 5.330216 7.762194 2 9 0 -0.086603 7.411376 1.273065 3 9 0 2.986020 10.136108 4.856418 4 8 0 2.683311 5.904592 5.076221 5 1 0 1.733326 5.733800 5.018767 6 7 0 4.837586 6.195290 1.552948 7 7 0 4.819289 8.207467 2.588611 8 7 0 4.678642 7.207402 3.486749 9 7 0 1.869900 7.712273 8.779854 10 7 0 -0.068188 9.159670 15.983871 11 6 0 4.914014 7.548596 1.448525 12 6 0 4.680407 6.019848 2.851783 13 6 0 4.399123 7.491530 4.869017 14 6 0 2.892727 7.297085 5.172212 15 6 0 2.050407 8.088001 4.119606 16 6 0 1.300025 7.386792 3.172302 17 6 0 0.630566 8.098264 2.185253 18 6 0 0.637411 9.496781 2.154879 19 6 0 1.416075 10.172330 3.074629 20 6 0 2.123736 9.477667 4.016937 21 6 0 2.534254 7.827028 6.501394 22 6 0 2.184243 7.103261 7.626715 23 6 0 1.760028 5.489311 9.389849 24 6 0 1.641229 6.835203 9.766098 25 6 0 1.279379 7.311896 11.108115 26 6 0 1.223501 6.441090 12.205412 27 6 0 0.876364 6.912275 13.462599 28 6 0 0.581354 8.271698 13.636151 29 6 0 0.638418 9.152633 12.546323 30 6 0 0.986154 8.670964 11.294286 31 6 0 0.223221 8.761591 14.930857 32 1 0 5.051093 8.063573 0.507525 33 1 0 4.565646 5.081934 3.374009 34 1 0 1.272045 6.303971 3.144339 35 1 0 -0.008816 10.003676 1.438062 36 1 0 2.543092 8.904394 6.626672 37 1 0 1.601516 4.612303 10.003767 38 1 0 1.462616 5.388944 12.090699 39 1 0 0.836158 6.236974 14.310751 40 1 0 0.409134 10.203733 12.687585 41 1 0 1.033046 9.341834 10.443274 42 1 0 4.697121 8.519501 5.062925 43 1 0 4.967463 6.813125 5.509749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181420 0.000000 3 F 5.673753 5.450284 0.000000 4 O 2.792620 4.940325 4.248020 0.000000 5 H 2.808534 4.489620 4.579947 0.966924 0.000000 6 N 6.809653 5.079846 5.465461 4.139911 4.675608 7 N 6.481964 5.141225 3.496210 4.006724 4.641967 8 N 5.296382 5.258284 3.649422 2.864451 3.632281 9 N 2.608706 7.763396 4.744897 4.200744 4.251915 10 N 9.344002 14.814340 11.580234 11.710812 11.628222 11 C 7.229393 5.005575 4.693199 4.564971 5.114380 12 C 5.553824 5.210862 4.881916 2.991622 3.669187 13 C 4.239205 5.749698 2.998468 2.346341 3.196640 14 C 3.329570 4.908443 2.858055 1.411420 1.952336 15 C 4.570596 3.623179 2.369178 2.466365 2.539939 16 C 5.105796 2.351688 3.638347 2.781242 2.515864 17 C 6.415753 1.348418 4.103182 4.169371 3.851698 18 C 7.153924 2.377122 3.636347 5.061993 4.854165 19 C 6.782427 3.623057 2.375039 4.881172 4.856013 20 C 5.588502 4.084604 1.371790 3.768564 3.895205 21 C 2.819560 5.863197 2.870868 2.397728 2.687243 22 C 1.778222 6.754298 4.185158 2.861975 2.979957 23 C 1.688218 8.543217 6.606646 4.430835 4.377996 24 C 2.563157 8.686137 6.067074 4.893559 4.874292 25 C 3.991427 9.929955 7.069123 6.351006 6.306870 26 C 4.678582 11.053236 8.412332 7.296865 7.239340 27 C 6.057581 12.237693 9.429215 8.637814 8.568634 28 C 6.760772 12.410971 9.292047 9.126545 9.056891 29 C 6.314431 11.429960 8.100191 8.398440 8.339745 30 C 5.005903 10.156881 6.898713 7.014093 6.969027 31 C 8.184680 13.727867 10.536444 10.551224 10.473655 32 H 8.267442 5.235201 5.241450 5.580374 6.065206 33 H 5.001407 5.611032 5.498857 2.667859 3.339490 34 H 4.805755 2.563969 4.533674 2.425560 2.012798 35 H 8.162245 2.598711 4.546619 6.106246 5.838523 36 H 3.767857 6.148618 2.201614 3.379700 3.646059 37 H 2.423529 9.322537 7.676228 5.207783 5.111297 38 H 4.387774 11.113574 8.785849 7.138550 7.085509 39 H 6.746031 13.122955 10.450338 9.423323 9.348747 40 H 7.151429 11.761559 8.244519 9.032573 8.974662 41 H 4.959274 9.437850 5.971426 6.583561 6.552372 42 H 4.878392 6.202821 2.363034 3.300508 4.067697 43 H 3.879209 6.622007 3.923668 2.496143 3.444654 6 7 8 9 10 6 N 0.000000 7 N 2.263136 0.000000 8 N 2.188429 1.351504 0.000000 9 N 7.958428 6.875726 6.013393 0.000000 10 N 15.527579 14.290806 13.510064 7.599276 0.000000 11 C 1.359478 1.320181 2.079944 7.939887 15.449731 12 C 1.320022 2.207764 1.346651 6.775344 14.312910 13 C 3.587312 2.426800 1.438585 4.662654 12.094607 14 C 4.253881 3.348945 2.457300 3.772749 11.363459 15 C 4.235382 3.166217 2.843164 4.678853 12.099492 16 C 4.068947 3.660523 3.397957 5.645825 13.005822 17 C 4.660487 4.209516 4.344473 6.721139 13.857010 18 C 5.376211 4.397564 4.831841 6.970925 13.851084 19 C 5.462517 3.959642 4.427751 6.229561 13.033689 20 C 4.920389 3.304472 3.458720 5.085905 12.170175 21 C 5.696932 4.547086 3.751056 2.376114 9.923004 22 C 6.689940 5.791825 4.834480 1.341431 8.896309 23 C 8.449071 7.937525 6.805640 2.307754 7.764988 24 C 8.836403 7.968657 6.985315 1.339484 6.854631 25 C 10.257137 9.269032 8.345725 2.435121 5.385463 26 C 11.251534 10.417900 9.409587 3.710550 4.830724 27 C 12.571601 11.639064 10.679982 4.853371 3.507104 28 C 12.978089 11.832682 10.996857 5.055385 2.592719 29 C 12.133969 10.841082 10.108572 4.216334 3.509427 30 C 10.763650 9.523473 8.759801 2.832395 4.831426 31 C 14.382167 13.181879 12.378768 6.453483 1.162853 32 H 2.151505 2.098894 3.122102 8.869883 16.337862 33 H 2.151692 3.232668 2.131453 6.588543 14.039550 34 H 3.906075 4.063874 3.540951 5.839502 13.221378 35 H 6.164789 5.278327 5.829968 7.917197 14.570396 36 H 6.192465 4.687507 4.159263 2.551575 9.718082 37 H 9.186639 8.846683 7.659946 3.343622 7.695980 38 H 11.094360 10.464273 9.363631 4.065149 5.631920 39 H 13.370666 12.536218 11.526728 5.816868 3.487023 40 H 12.635623 11.199278 10.576488 4.859174 3.490473 41 H 10.169227 8.793075 8.138760 2.474421 5.651913 42 H 4.212081 2.496903 2.050921 4.739236 11.932520 43 H 4.006852 3.240246 2.081202 4.593142 11.856276 11 12 13 14 15 11 C 0.000000 12 C 2.088246 0.000000 13 C 3.459499 2.512808 0.000000 14 C 4.244373 3.195548 1.548859 0.000000 15 C 3.952958 3.577923 2.536506 1.563020 0.000000 16 C 4.007306 3.660363 3.534717 2.558201 1.397195 17 C 4.380962 4.600574 4.666127 3.831604 2.399537 18 C 4.752231 5.377784 5.053520 4.362272 2.800246 19 C 4.665166 5.286646 4.393755 3.853231 2.416357 20 C 4.254845 4.455408 3.138179 2.584753 1.395382 21 C 5.592161 4.603427 2.500989 1.475150 2.444407 22 C 6.769048 5.495872 3.558278 2.562051 3.645194 23 C 8.789363 7.180278 5.604607 4.726470 5.883279 24 C 8.966719 7.596654 5.658457 4.783656 5.798258 25 C 10.323481 9.022383 6.977922 6.151264 7.073618 26 C 11.426157 9.980883 8.062920 7.279075 8.293150 27 C 12.690370 11.307369 9.305644 8.540744 9.489585 28 C 12.955039 11.754814 9.594094 8.827829 9.631016 29 C 12.000615 10.960663 8.708799 7.931108 8.610268 30 C 10.659587 9.589149 7.370447 6.557618 7.276572 31 C 14.326484 13.163878 10.967763 10.222631 10.985238 32 H 1.081422 3.132054 4.446899 5.196667 4.695939 33 H 3.148534 1.079617 2.840586 3.307429 3.989835 34 H 4.205807 3.432674 3.763433 2.779417 2.177099 35 H 5.501071 6.313343 6.124725 5.448712 3.885986 36 H 5.854286 5.209463 2.920682 2.195709 2.682278 37 H 9.632581 7.912751 6.517837 5.676196 6.848746 38 H 11.394390 9.803561 8.074443 7.317902 8.436156 39 H 13.556774 12.088563 10.169315 9.426887 10.428813 40 H 12.395974 11.510503 9.187277 8.431943 8.976656 41 H 9.959072 9.053705 6.769522 5.951765 6.526553 42 H 3.748811 3.337318 1.087717 2.182219 2.842734 43 H 4.127628 2.788633 1.092603 2.157007 3.473762 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434391 1.398864 0.000000 19 C 2.789664 2.389511 1.381530 0.000000 20 C 2.400764 2.736307 2.382601 1.367948 0.000000 21 C 3.577707 4.725111 5.027752 4.300404 3.010924 22 C 4.550169 5.745734 6.169491 5.543532 4.321107 23 C 6.516896 7.745226 8.346549 7.869623 6.701303 24 C 6.625618 7.751514 8.125411 7.480832 6.345729 25 C 7.936193 8.980913 9.238305 8.528637 7.462460 26 C 9.082802 10.173563 10.521120 9.865618 8.779655 27 C 10.309941 11.342201 11.601780 10.900879 9.867001 28 C 10.525763 11.452317 11.546583 10.763591 9.816444 29 C 9.561809 10.414583 10.397142 9.558113 8.663847 30 C 8.228866 9.133943 9.183265 8.366701 7.409769 31 C 11.887523 12.769352 12.803814 11.999300 11.101278 32 H 4.650761 4.728322 4.924272 4.924452 4.783832 33 H 4.002167 5.098651 6.033920 5.993459 5.069393 34 H 1.083544 2.133267 3.402328 3.871667 3.399876 35 H 3.401284 2.144225 1.090127 2.176491 3.387485 36 H 3.972531 4.902429 4.896885 3.936348 2.704666 37 H 7.379540 8.615326 9.294766 8.886013 7.732181 38 H 9.140878 10.302941 10.783127 10.206491 9.074160 39 H 11.207244 12.269246 12.586941 11.919470 10.868421 40 H 9.963406 10.713591 10.558873 9.665601 8.868324 41 H 7.533957 8.360824 8.299279 7.425184 6.519652 42 H 4.049414 4.999531 5.088522 4.177371 2.938449 43 H 4.386668 5.613602 6.099715 5.461357 4.173135 21 22 23 24 25 21 C 0.000000 22 C 1.383002 0.000000 23 C 3.795724 2.427640 0.000000 24 C 3.526967 2.223438 1.402535 0.000000 25 C 4.802285 3.603116 2.550545 1.469415 0.000000 26 C 6.014542 4.725035 3.020122 2.506008 1.401958 27 C 7.214135 5.983691 4.403746 3.775590 2.421924 28 C 7.410553 6.328334 5.211721 4.261944 2.792745 29 C 6.472448 5.549057 4.963997 3.755764 2.422310 30 C 5.106922 4.164635 3.787965 2.476793 1.402750 31 C 8.790342 7.742489 6.616068 5.691788 4.222611 32 H 6.505144 7.734591 9.815988 9.942697 11.276672 33 H 4.630619 5.276586 6.650397 7.244650 8.694174 34 H 3.896498 4.643562 6.317293 6.653284 8.027309 35 H 6.069788 7.177837 9.313389 9.061901 10.120032 36 H 1.084660 2.091157 4.462189 3.866639 4.921011 37 H 4.844696 3.492108 1.082203 2.235923 2.934478 38 H 6.191365 4.835988 2.719029 2.743600 2.167209 39 H 8.148488 6.873436 5.062392 4.654019 3.407167 40 H 6.959441 6.194864 5.909802 4.626028 3.408045 41 H 4.481817 3.777494 4.059575 2.666768 2.150196 42 H 2.688253 3.859185 6.044074 5.856207 7.048658 43 H 2.816357 3.508852 5.205315 5.401927 6.722532 26 27 28 29 30 26 C 0.000000 27 C 1.386737 0.000000 28 C 2.410496 1.401849 0.000000 29 C 2.794817 2.432155 1.402507 0.000000 30 C 2.420500 2.794033 2.409898 1.385829 0.000000 31 C 3.716629 2.449968 1.429866 2.451796 3.716844 32 H 12.414647 13.659714 13.870209 12.868193 11.543260 33 H 9.539964 10.896816 11.461271 10.776133 9.403440 34 H 9.062240 10.343746 10.697061 9.844474 8.491527 35 H 11.408174 12.447079 12.334562 11.159599 9.995560 36 H 6.239513 7.312757 7.306265 6.223478 4.925968 37 H 2.886971 4.216544 5.256056 5.292140 4.303120 38 H 1.085056 2.132214 3.387523 3.879723 3.410711 39 H 2.150384 1.084901 2.158730 3.413704 3.878901 40 H 3.879840 3.413597 2.159211 1.085052 2.150259 41 H 3.399370 3.878612 3.397599 2.148102 1.084659 42 H 8.209807 9.366743 9.513209 8.536695 7.254245 43 H 7.680336 8.943978 9.349000 8.586460 7.263832 31 32 33 34 35 31 C 0.000000 32 H 15.225901 0.000000 33 H 12.882440 4.164440 0.000000 34 H 12.085608 4.932564 3.520501 0.000000 35 H 13.551831 5.498416 6.992649 4.270809 0.000000 36 H 8.623322 6.666408 5.411260 4.528179 5.885773 37 H 6.587299 10.676584 7.277383 7.072626 10.248481 38 H 4.580103 12.417759 9.257631 8.995052 11.702117 39 H 2.670939 14.547549 11.612731 11.175117 13.439053 40 H 2.673313 13.209161 11.412805 10.345352 11.259062 41 H 4.596835 10.793412 8.977779 7.909500 9.089409 42 H 10.837456 4.591822 3.832308 4.507848 6.122765 43 H 10.726678 5.156826 2.778464 4.417071 7.177855 36 37 38 39 40 36 H 0.000000 37 H 5.541965 0.000000 38 H 6.586457 2.231088 0.000000 39 H 8.311067 4.666417 2.457689 0.000000 40 H 6.555664 6.315754 4.964704 4.307226 0.000000 41 H 4.127717 4.783805 4.303938 4.963497 2.483761 42 H 2.689477 7.018609 8.345778 10.278096 8.908362 43 H 3.390943 6.030706 7.590860 9.739470 9.154011 41 42 43 41 H 0.000000 42 H 6.561237 0.000000 43 H 6.798064 1.784504 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396413 0.0578584 0.0550093 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.5038017564 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4589968464 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000178 -0.000081 0.000007 Rot= 1.000000 0.000001 0.000000 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2844 2701. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1709 192. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682288 A.U. after 7 cycles NFock= 7 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 0.000002403 0.000006979 -0.000010076 2 9 -0.000004041 0.000002217 0.000001722 3 9 -0.000004389 0.000000497 0.000000108 4 8 0.000010741 0.000017708 -0.000005591 5 1 -0.000012803 -0.000002807 0.000005250 6 7 -0.000007137 0.000001469 0.000002714 7 7 -0.000009993 0.000003991 0.000004597 8 7 0.000004073 0.000007590 0.000003210 9 7 -0.000006459 -0.000006311 0.000001631 10 7 0.000000791 -0.000003281 -0.000004881 11 6 0.000007961 -0.000010490 0.000004610 12 6 0.000003014 0.000001328 -0.000009539 13 6 0.000009198 0.000007361 -0.000005425 14 6 -0.000004299 -0.000029689 0.000006940 15 6 -0.000005144 0.000021543 -0.000014001 16 6 -0.000008254 -0.000014253 0.000001095 17 6 0.000010696 0.000005987 0.000006365 18 6 -0.000002178 -0.000002320 -0.000002459 19 6 -0.000007456 -0.000003156 -0.000005873 20 6 0.000008948 -0.000006623 0.000007646 21 6 0.000002230 0.000005911 0.000004310 22 6 0.000001824 -0.000004913 0.000001310 23 6 0.000000894 -0.000002487 0.000011649 24 6 0.000002611 0.000001970 -0.000010434 25 6 0.000003133 -0.000002287 -0.000001590 26 6 -0.000004785 0.000003409 0.000007814 27 6 0.000003878 -0.000003944 -0.000009147 28 6 -0.000001601 0.000001599 0.000000700 29 6 0.000002277 -0.000007342 -0.000002952 30 6 0.000000835 0.000007479 0.000005612 31 6 0.000001382 0.000002517 0.000007163 32 1 -0.000001290 0.000000624 0.000000373 33 1 0.000000295 -0.000001486 -0.000003910 34 1 0.000003437 0.000000578 -0.000001690 35 1 0.000000809 0.000002914 0.000000333 36 1 -0.000000722 -0.000000182 -0.000000097 37 1 0.000002495 0.000000827 -0.000001209 38 1 -0.000000296 -0.000002015 0.000000404 39 1 0.000000535 -0.000001544 0.000001790 40 1 -0.000000396 0.000001159 0.000000780 41 1 0.000000464 -0.000001160 0.000000428 42 1 -0.000003181 0.000002107 0.000001768 43 1 -0.000000501 -0.000001473 -0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029689 RMS 0.000006232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014084 RMS 0.000003079 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 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -2.84D-08 DEPred=-2.68D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.16D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00353 0.00539 0.00941 0.01111 0.01154 Eigenvalues --- 0.01297 0.01507 0.01569 0.01679 0.01792 Eigenvalues --- 0.01817 0.01830 0.02015 0.02048 0.02061 Eigenvalues --- 0.02078 0.02112 0.02123 0.02129 0.02151 Eigenvalues --- 0.02164 0.02166 0.02181 0.02197 0.02200 Eigenvalues --- 0.02216 0.02238 0.02293 0.02352 0.02409 Eigenvalues --- 0.02451 0.02502 0.02550 0.03215 0.04003 Eigenvalues --- 0.05488 0.05521 0.06429 0.06662 0.07523 Eigenvalues --- 0.07935 0.08385 0.09232 0.12526 0.12937 Eigenvalues --- 0.15759 0.15841 0.15971 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16016 0.16036 0.16105 Eigenvalues --- 0.16257 0.16898 0.20688 0.22038 0.22323 Eigenvalues --- 0.22946 0.22986 0.23307 0.23607 0.23685 Eigenvalues --- 0.23946 0.24016 0.24794 0.24936 0.24986 Eigenvalues --- 0.25030 0.25103 0.25463 0.25893 0.26252 Eigenvalues --- 0.26905 0.28674 0.30272 0.33165 0.34330 Eigenvalues --- 0.34401 0.34870 0.34894 0.35255 0.35301 Eigenvalues --- 0.35313 0.35373 0.35402 0.35529 0.35732 Eigenvalues --- 0.35751 0.35900 0.36141 0.36464 0.39324 Eigenvalues --- 0.40460 0.41032 0.41533 0.41624 0.42319 Eigenvalues --- 0.43340 0.43956 0.44402 0.45356 0.45480 Eigenvalues --- 0.46413 0.46504 0.46720 0.47046 0.48106 Eigenvalues --- 0.48844 0.49596 0.51445 0.52218 0.53241 Eigenvalues --- 0.53765 0.54008 0.54492 0.55849 0.56497 Eigenvalues --- 0.60024 0.66805 1.26204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.73331279D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.61756 -1.18043 -0.36697 -0.07015 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084554 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36035 -0.00001 -0.00003 -0.00002 -0.00005 3.36030 R2 3.19027 0.00001 -0.00003 0.00003 0.00000 3.19027 R3 2.54814 -0.00000 0.00000 0.00000 0.00001 2.54815 R4 2.59231 -0.00000 -0.00003 -0.00001 -0.00004 2.59227 R5 1.82722 0.00001 0.00003 0.00000 0.00003 1.82725 R6 2.66720 -0.00001 0.00001 -0.00003 -0.00002 2.66717 R7 2.56904 -0.00001 0.00000 -0.00001 -0.00001 2.56903 R8 2.49448 -0.00001 0.00000 -0.00001 -0.00000 2.49448 R9 2.55397 -0.00001 0.00000 -0.00001 -0.00000 2.55397 R10 2.49478 0.00000 -0.00001 0.00001 0.00000 2.49478 R11 2.54480 0.00001 0.00000 0.00001 0.00001 2.54481 R12 2.71853 -0.00000 -0.00002 0.00001 -0.00001 2.71852 R13 2.53494 -0.00000 0.00001 -0.00000 0.00001 2.53494 R14 2.53126 -0.00001 -0.00002 0.00001 -0.00002 2.53124 R15 2.19747 -0.00001 -0.00001 -0.00000 -0.00001 2.19747 R16 2.04359 -0.00000 0.00000 -0.00000 0.00000 2.04359 R17 2.04018 0.00000 0.00001 -0.00001 0.00000 2.04018 R18 2.92692 0.00001 0.00004 0.00002 0.00007 2.92698 R19 2.05549 0.00000 0.00003 -0.00001 0.00002 2.05550 R20 2.06472 0.00000 0.00000 -0.00000 0.00000 2.06472 R21 2.95368 0.00001 -0.00006 0.00006 -0.00000 2.95368 R22 2.78763 0.00000 -0.00002 -0.00000 -0.00002 2.78761 R23 2.64032 0.00000 -0.00000 -0.00000 -0.00000 2.64031 R24 2.63689 -0.00001 -0.00001 -0.00001 -0.00002 2.63687 R25 2.62436 -0.00000 0.00002 -0.00001 0.00001 2.62437 R26 2.04760 -0.00000 0.00001 -0.00000 0.00000 2.04760 R27 2.64347 -0.00000 -0.00004 0.00001 -0.00002 2.64345 R28 2.61071 -0.00001 -0.00001 -0.00001 -0.00001 2.61070 R29 2.06004 0.00000 0.00001 -0.00000 0.00000 2.06005 R30 2.58505 0.00000 0.00002 -0.00000 0.00002 2.58507 R31 2.61350 -0.00000 -0.00004 0.00001 -0.00002 2.61347 R32 2.04971 -0.00000 0.00001 -0.00000 0.00000 2.04971 R33 2.65041 0.00000 0.00002 -0.00001 0.00002 2.65042 R34 2.04507 -0.00000 0.00000 -0.00001 -0.00000 2.04506 R35 2.77679 0.00000 -0.00002 0.00002 0.00001 2.77680 R36 2.64932 0.00000 -0.00000 0.00001 0.00001 2.64933 R37 2.65081 0.00000 0.00000 0.00001 0.00001 2.65082 R38 2.62055 -0.00001 -0.00001 -0.00001 -0.00001 2.62054 R39 2.05046 0.00000 0.00001 -0.00000 0.00000 2.05046 R40 2.64911 0.00000 -0.00001 0.00000 -0.00000 2.64911 R41 2.05017 0.00000 0.00001 0.00000 0.00001 2.05017 R42 2.65035 -0.00000 -0.00001 0.00000 -0.00001 2.65035 R43 2.70206 0.00000 0.00002 -0.00001 0.00001 2.70207 R44 2.61884 -0.00000 0.00000 -0.00001 -0.00000 2.61883 R45 2.05045 0.00000 0.00001 0.00000 0.00001 2.05046 R46 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 A1 1.55102 -0.00000 -0.00000 0.00001 0.00000 1.55103 A2 1.90084 0.00000 -0.00004 0.00002 -0.00002 1.90082 A3 1.78705 -0.00000 -0.00000 -0.00001 -0.00001 1.78704 A4 1.78448 -0.00000 -0.00002 0.00001 -0.00001 1.78447 A5 1.91672 -0.00000 0.00002 -0.00003 -0.00001 1.91671 A6 2.10901 -0.00000 -0.00002 0.00001 -0.00001 2.10900 A7 2.24911 0.00000 -0.00002 0.00001 -0.00001 2.24910 A8 1.95591 0.00000 -0.00001 0.00001 0.00000 1.95592 A9 2.01135 0.00001 0.00002 0.00000 0.00002 2.01137 A10 2.15077 -0.00000 -0.00002 0.00000 -0.00002 2.15076 A11 2.12102 -0.00000 -0.00000 0.00000 0.00000 2.12102 A12 1.92506 0.00000 -0.00001 0.00002 0.00001 1.92507 A13 2.21940 -0.00001 0.00000 -0.00003 -0.00003 2.21937 A14 2.13873 0.00000 0.00001 0.00001 0.00002 2.13875 A15 1.93079 0.00000 -0.00002 0.00003 0.00001 1.93080 A16 1.88044 0.00000 0.00002 0.00000 0.00002 1.88046 A17 1.91747 -0.00000 -0.00003 0.00001 -0.00001 1.91745 A18 1.92859 -0.00000 -0.00004 -0.00001 -0.00005 1.92853 A19 1.88932 0.00000 0.00005 -0.00003 0.00002 1.88935 A20 1.91745 0.00000 0.00001 0.00000 0.00001 1.91746 A21 1.82849 0.00001 0.00006 0.00002 0.00008 1.82857 A22 1.95355 -0.00000 0.00008 -0.00006 0.00002 1.95357 A23 1.96022 -0.00000 -0.00007 0.00001 -0.00005 1.96017 A24 1.90580 -0.00000 -0.00012 0.00001 -0.00012 1.90569 A25 1.94725 -0.00000 -0.00017 0.00003 -0.00015 1.94711 A26 1.86927 0.00000 0.00021 -0.00001 0.00021 1.86948 A27 2.08526 -0.00000 0.00008 -0.00009 -0.00001 2.08526 A28 2.12372 -0.00000 -0.00009 0.00006 -0.00003 2.12369 A29 2.06934 0.00001 -0.00001 0.00004 0.00003 2.06937 A30 2.07564 -0.00001 -0.00001 -0.00002 -0.00003 2.07561 A31 2.13282 0.00000 0.00004 -0.00002 0.00002 2.13284 A32 2.07279 0.00000 -0.00003 0.00004 0.00001 2.07281 A33 2.06715 0.00000 -0.00001 0.00000 -0.00001 2.06714 A34 2.09115 -0.00001 -0.00001 -0.00001 -0.00002 2.09113 A35 2.12381 0.00001 0.00003 0.00000 0.00003 2.12384 A36 2.06822 -0.00000 -0.00001 -0.00001 -0.00002 2.06820 A37 2.06718 0.00000 0.00003 0.00001 0.00004 2.06722 A38 2.14660 -0.00000 -0.00001 -0.00001 -0.00002 2.14658 A39 2.09654 0.00000 -0.00000 0.00002 0.00002 2.09656 A40 2.05559 0.00000 -0.00004 0.00005 0.00001 2.05560 A41 2.09784 0.00000 0.00003 -0.00000 0.00002 2.09786 A42 2.12849 -0.00000 0.00000 -0.00004 -0.00003 2.12846 A43 2.22265 -0.00001 -0.00000 -0.00005 -0.00005 2.22260 A44 2.04758 0.00000 0.00002 0.00002 0.00004 2.04762 A45 2.01296 0.00000 -0.00002 0.00002 0.00000 2.01296 A46 1.96762 0.00000 0.00001 -0.00000 0.00001 1.96763 A47 2.19512 -0.00000 0.00002 -0.00002 -0.00001 2.19511 A48 2.11903 0.00000 -0.00003 0.00003 0.00000 2.11903 A49 1.94990 -0.00000 0.00001 -0.00001 -0.00000 1.94990 A50 2.10239 0.00000 -0.00002 -0.00000 -0.00002 2.10238 A51 2.23074 0.00000 0.00001 0.00001 0.00002 2.23077 A52 2.00023 0.00000 -0.00001 -0.00000 -0.00001 2.00022 A53 2.09679 -0.00000 -0.00002 0.00000 -0.00002 2.09677 A54 2.18606 0.00000 0.00003 0.00000 0.00003 2.18609 A55 2.12133 0.00000 0.00000 0.00001 0.00001 2.12134 A56 2.07944 0.00000 0.00000 0.00000 0.00001 2.07945 A57 2.08241 -0.00000 -0.00000 -0.00001 -0.00002 2.08239 A58 2.10424 0.00000 -0.00000 0.00001 0.00001 2.10424 A59 2.10687 0.00000 0.00002 0.00000 0.00002 2.10689 A60 2.07200 -0.00000 -0.00002 -0.00001 -0.00003 2.07198 A61 2.08795 0.00000 0.00001 -0.00000 0.00001 2.08796 A62 2.10194 -0.00000 -0.00001 0.00000 -0.00000 2.10194 A63 2.09328 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A64 2.09941 -0.00000 -0.00000 -0.00000 -0.00001 2.09941 A65 2.09100 0.00000 0.00000 0.00000 0.00001 2.09100 A66 2.09277 0.00000 0.00000 0.00000 0.00000 2.09278 A67 2.08741 0.00000 -0.00000 0.00001 0.00001 2.08741 A68 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A69 2.10289 -0.00000 -0.00000 -0.00000 -0.00001 2.10288 A70 2.10494 -0.00000 0.00000 0.00000 0.00000 2.10494 A71 2.07840 -0.00000 0.00000 -0.00000 0.00000 2.07840 A72 2.09985 0.00000 -0.00001 0.00000 -0.00000 2.09985 A73 3.14132 -0.00000 -0.00001 0.00000 -0.00001 3.14131 A74 3.14139 -0.00000 -0.00019 0.00013 -0.00006 3.14133 D1 -0.00730 -0.00000 0.00010 -0.00011 -0.00001 -0.00730 D2 3.07751 -0.00000 0.00013 -0.00009 0.00004 3.07755 D3 0.00020 0.00000 -0.00010 0.00009 -0.00001 0.00019 D4 3.12496 0.00000 0.00005 0.00006 0.00011 3.12507 D5 -2.87927 -0.00000 0.00015 -0.00029 -0.00014 -2.87941 D6 -0.81620 -0.00001 0.00008 -0.00030 -0.00022 -0.81642 D7 1.28731 -0.00000 0.00036 -0.00034 0.00002 1.28734 D8 0.00376 -0.00000 0.00022 -0.00037 -0.00015 0.00360 D9 3.13641 0.00000 -0.00005 0.00006 0.00001 3.13642 D10 -0.01133 0.00000 -0.00010 0.00017 0.00008 -0.01125 D11 3.12977 0.00000 -0.00008 0.00013 0.00005 3.12982 D12 -0.01202 -0.00000 0.00017 -0.00027 -0.00010 -0.01212 D13 -3.02691 -0.00000 0.00028 -0.00020 0.00009 -3.02683 D14 0.00510 0.00000 -0.00024 0.00040 0.00016 0.00526 D15 -3.12772 -0.00000 0.00002 -0.00002 -0.00000 -3.12772 D16 0.01549 0.00000 -0.00004 0.00006 0.00001 0.01550 D17 -3.12564 0.00000 -0.00006 0.00010 0.00004 -3.12560 D18 3.01729 -0.00000 -0.00017 -0.00002 -0.00019 3.01709 D19 -0.12384 -0.00000 -0.00019 0.00002 -0.00016 -0.12401 D20 1.75049 -0.00000 -0.00006 -0.00010 -0.00016 1.75033 D21 -0.35933 0.00000 -0.00002 -0.00010 -0.00012 -0.35945 D22 -2.44779 -0.00000 -0.00003 -0.00011 -0.00014 -2.44793 D23 -1.23784 -0.00000 0.00007 -0.00001 0.00006 -1.23777 D24 2.93553 0.00000 0.00012 -0.00001 0.00011 2.93564 D25 0.84707 -0.00000 0.00011 -0.00002 0.00009 0.84716 D26 0.01261 0.00000 -0.00007 0.00009 0.00002 0.01263 D27 -3.07500 0.00000 -0.00010 0.00007 -0.00003 -3.07503 D28 -0.01271 -0.00000 -0.00001 -0.00002 -0.00003 -0.01273 D29 -3.13954 -0.00000 -0.00005 -0.00004 -0.00009 -3.13963 D30 1.20803 -0.00000 -0.00004 0.00003 -0.00001 1.20802 D31 -0.88719 0.00000 -0.00010 0.00008 -0.00002 -0.88721 D32 -2.95004 -0.00000 -0.00018 0.00007 -0.00011 -2.95015 D33 -2.99419 0.00000 -0.00005 0.00004 -0.00001 -2.99420 D34 1.19378 0.00000 -0.00011 0.00009 -0.00001 1.19377 D35 -0.86907 0.00000 -0.00019 0.00008 -0.00011 -0.86918 D36 -0.89376 0.00000 -0.00003 0.00001 -0.00001 -0.89377 D37 -2.98897 0.00000 -0.00009 0.00007 -0.00002 -2.98899 D38 1.23136 0.00000 -0.00017 0.00006 -0.00011 1.23125 D39 -0.08408 -0.00000 -0.00028 0.00004 -0.00024 -0.08432 D40 -3.11833 -0.00000 -0.00009 -0.00004 -0.00014 -3.11847 D41 1.93238 0.00000 -0.00024 0.00004 -0.00020 1.93218 D42 -1.10187 0.00000 -0.00005 -0.00005 -0.00010 -1.10198 D43 -2.23972 -0.00000 -0.00039 0.00007 -0.00032 -2.24005 D44 1.00921 -0.00000 -0.00020 -0.00002 -0.00022 1.00899 D45 0.13402 0.00000 0.00019 0.00003 0.00022 0.13424 D46 -3.00943 0.00000 0.00003 0.00006 0.00009 -3.00934 D47 -1.91302 -0.00000 0.00028 -0.00002 0.00025 -1.91277 D48 1.22671 -0.00000 0.00011 0.00001 0.00013 1.22684 D49 2.28554 0.00000 0.00039 -0.00004 0.00035 2.28589 D50 -0.85791 0.00000 0.00023 -0.00001 0.00022 -0.85768 D51 -3.06413 0.00000 0.00004 0.00002 0.00006 -3.06406 D52 0.00990 -0.00000 0.00003 -0.00002 0.00001 0.00990 D53 -0.02653 0.00000 -0.00014 0.00010 -0.00004 -0.02657 D54 3.04749 -0.00000 -0.00016 0.00006 -0.00009 3.04740 D55 0.02317 -0.00000 0.00005 -0.00015 -0.00010 0.02307 D56 3.11082 -0.00000 -0.00007 0.00003 -0.00004 3.11078 D57 -3.01202 -0.00000 0.00023 -0.00023 -0.00000 -3.01203 D58 0.07562 -0.00000 0.00011 -0.00005 0.00006 0.07568 D59 3.13731 0.00000 -0.00004 0.00008 0.00004 3.13736 D60 -0.05399 -0.00000 0.00010 -0.00008 0.00002 -0.05397 D61 0.06094 0.00000 -0.00003 0.00013 0.00010 0.06104 D62 -3.13036 0.00000 0.00011 -0.00003 0.00008 -3.13029 D63 -3.10510 -0.00000 0.00012 -0.00018 -0.00006 -3.10515 D64 0.08713 -0.00000 -0.00000 -0.00010 -0.00010 0.08703 D65 0.08688 -0.00000 -0.00002 -0.00002 -0.00004 0.08684 D66 -3.00408 -0.00000 -0.00015 0.00007 -0.00008 -3.00416 D67 -0.03794 0.00000 -0.00001 0.00008 0.00007 -0.03787 D68 3.05058 0.00000 0.00012 -0.00001 0.00011 3.05069 D69 3.04347 0.00000 -0.00016 0.00014 -0.00001 3.04346 D70 -0.04289 -0.00000 -0.00003 -0.00005 -0.00008 -0.04297 D71 0.06915 0.00000 -0.00031 0.00005 -0.00026 0.06889 D72 -3.13381 0.00000 -0.00028 0.00007 -0.00021 -3.13402 D73 -3.07062 0.00000 -0.00015 0.00002 -0.00013 -3.07075 D74 0.00960 0.00000 -0.00012 0.00004 -0.00008 0.00952 D75 0.00704 -0.00000 0.00009 -0.00007 0.00002 0.00706 D76 3.13300 0.00000 0.00014 -0.00005 0.00009 3.13309 D77 -3.11618 -0.00000 -0.00008 -0.00003 -0.00011 -3.11629 D78 0.00978 -0.00000 -0.00003 -0.00001 -0.00004 0.00974 D79 -2.97748 -0.00000 -0.00082 -0.00030 -0.00112 -2.97859 D80 0.16166 -0.00000 -0.00080 -0.00031 -0.00111 0.16055 D81 0.18054 -0.00001 -0.00087 -0.00032 -0.00118 0.17936 D82 -2.96351 -0.00001 -0.00085 -0.00033 -0.00118 -2.96468 D83 -3.13879 -0.00000 -0.00003 -0.00001 -0.00004 -3.13883 D84 0.01615 -0.00000 -0.00009 -0.00002 -0.00011 0.01604 D85 0.00526 -0.00000 -0.00004 -0.00000 -0.00005 0.00521 D86 -3.12298 -0.00000 -0.00011 -0.00002 -0.00012 -3.12311 D87 3.13900 0.00000 0.00003 0.00001 0.00004 3.13904 D88 -0.00036 -0.00000 0.00000 0.00001 0.00001 -0.00035 D89 -0.00499 0.00000 0.00005 -0.00000 0.00005 -0.00494 D90 3.13884 -0.00000 0.00002 -0.00000 0.00002 3.13885 D91 -0.00189 0.00000 0.00000 0.00001 0.00001 -0.00188 D92 -3.13896 -0.00000 -0.00001 -0.00000 -0.00002 -3.13898 D93 3.12661 0.00000 0.00006 0.00002 0.00009 3.12670 D94 -0.01045 0.00000 0.00005 0.00001 0.00006 -0.01039 D95 -0.00181 0.00000 0.00003 -0.00001 0.00002 -0.00179 D96 -3.14140 0.00000 0.00003 -0.00001 0.00002 -3.14137 D97 3.13528 0.00000 0.00005 0.00000 0.00005 3.13533 D98 -0.00431 0.00000 0.00005 0.00000 0.00005 -0.00426 D99 0.00208 -0.00000 -0.00003 0.00001 -0.00002 0.00206 D100 -3.14131 -0.00000 -0.00002 0.00000 -0.00001 -3.14132 D101 -3.14152 -0.00000 -0.00003 0.00000 -0.00002 -3.14154 D102 -0.00172 -0.00000 -0.00001 0.00000 -0.00001 -0.00173 D103 0.00135 -0.00000 -0.00001 -0.00000 -0.00002 0.00133 D104 3.14068 0.00000 0.00002 0.00000 0.00002 3.14070 D105 -3.13843 -0.00000 -0.00003 0.00000 -0.00003 -3.13846 D106 0.00090 0.00000 0.00000 0.00000 0.00001 0.00090 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004483 0.000006 NO RMS Displacement 0.000846 0.000004 NO Predicted change in Energy=-1.858658D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178890 5.330333 7.762157 2 9 0 -0.085552 7.410709 1.271839 3 9 0 2.984872 10.136238 4.856440 4 8 0 2.682998 5.904717 5.076362 5 1 0 1.733025 5.733779 5.018857 6 7 0 4.837866 6.195467 1.553483 7 7 0 4.818956 8.207771 2.588908 8 7 0 4.678526 7.207780 3.487158 9 7 0 1.869491 7.712303 8.779884 10 7 0 -0.067265 9.159526 15.984282 11 6 0 4.914049 7.548771 1.448926 12 6 0 4.680645 6.020148 2.852327 13 6 0 4.398628 7.492004 4.869326 14 6 0 2.892178 7.297242 5.172221 15 6 0 2.050058 8.087913 4.119273 16 6 0 1.300276 7.386480 3.171661 17 6 0 0.631086 8.097787 2.184304 18 6 0 0.637611 9.496292 2.153872 19 6 0 1.415687 10.172039 3.073966 20 6 0 2.123137 9.477582 4.016596 21 6 0 2.533531 7.827186 6.501346 22 6 0 2.183825 7.103355 7.626706 23 6 0 1.760107 5.489321 9.389863 24 6 0 1.641111 6.835195 9.766149 25 6 0 1.279431 7.311847 11.108231 26 6 0 1.222566 6.440802 12.205294 27 6 0 0.875654 6.911963 13.462544 28 6 0 0.581851 8.271605 13.636421 29 6 0 0.639867 9.152769 12.546834 30 6 0 0.987365 8.671126 11.294724 31 6 0 0.223980 8.761482 14.931212 32 1 0 5.051077 8.063662 0.507872 33 1 0 4.566068 5.082255 3.374636 34 1 0 1.272616 6.303649 3.143678 35 1 0 -0.008356 10.003041 1.436716 36 1 0 2.542068 8.904559 6.626591 37 1 0 1.601933 4.612264 10.003793 38 1 0 1.460660 5.388447 12.090350 39 1 0 0.834671 6.236461 14.310504 40 1 0 0.411506 10.204041 12.688338 41 1 0 1.034997 9.342187 10.443905 42 1 0 4.696297 8.520087 5.063196 43 1 0 4.967009 6.813818 5.510254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181915 0.000000 3 F 5.673582 5.450264 0.000000 4 O 2.792408 4.940373 4.247972 0.000000 5 H 2.808426 4.489929 4.579862 0.966941 0.000000 6 N 6.809277 5.078995 5.465601 4.139888 4.675683 7 N 6.481675 5.140445 3.496362 4.006720 4.642010 8 N 5.296094 5.257876 3.649557 2.864555 3.632459 9 N 2.608693 7.764271 4.744781 4.200624 4.251882 10 N 9.344050 14.816028 11.580086 11.710698 11.628298 11 C 7.229070 5.004641 4.693384 4.564952 5.114442 12 C 5.553473 5.210397 4.882040 2.991697 3.669377 13 C 4.238931 5.749469 2.998474 2.346430 3.196741 14 C 3.329457 4.908435 2.858008 1.411408 1.952324 15 C 4.570717 3.623164 2.369162 2.466369 2.540021 16 C 5.106110 2.351687 3.638340 2.781264 2.516113 17 C 6.416147 1.348421 4.103157 4.169400 3.851947 18 C 7.154273 2.377099 3.636349 5.062012 4.854335 19 C 6.782606 3.623026 2.375045 4.881158 4.856074 20 C 5.588561 4.084601 1.371769 3.768543 3.895224 21 C 2.819520 5.863514 2.870740 2.397667 2.687179 22 C 1.778195 6.754915 4.185025 2.861846 2.979905 23 C 1.688219 8.544033 6.606498 4.430640 4.377920 24 C 2.563162 8.687111 6.066945 4.893406 4.874253 25 C 3.991445 9.931142 7.068990 6.350863 6.306863 26 C 4.678585 11.054065 8.412350 7.296707 7.239152 27 C 6.057589 12.238708 9.429199 8.637655 8.568492 28 C 6.760813 12.412472 9.291902 9.126423 9.056940 29 C 6.314487 11.431821 8.099903 8.398345 8.339960 30 C 5.005962 10.158643 6.898412 7.014002 6.969255 31 C 8.184730 13.729490 10.536295 10.551112 10.473728 32 H 8.267116 5.234019 5.241643 5.580318 6.065213 33 H 5.001051 5.610795 5.498970 2.668008 3.339772 34 H 4.806145 2.563978 4.533664 2.425612 2.013213 35 H 8.162687 2.598717 4.546610 6.106282 5.838728 36 H 3.767824 6.148930 2.201487 3.379663 3.645984 37 H 2.423516 9.323408 7.676070 5.207563 5.111219 38 H 4.387765 11.113978 8.786023 7.138395 7.085157 39 H 6.746023 13.123737 10.450405 9.423149 9.348498 40 H 7.151499 11.763768 8.244116 9.032500 8.974998 41 H 4.959358 9.439970 5.970954 6.583512 6.552785 42 H 4.878142 6.202515 2.362979 3.300562 4.067734 43 H 3.878841 6.621844 3.923623 2.496283 3.444793 6 7 8 9 10 6 N 0.000000 7 N 2.263146 0.000000 8 N 2.188439 1.351501 0.000000 9 N 7.958198 6.875538 6.013167 0.000000 10 N 15.527200 14.290453 13.509625 7.599265 0.000000 11 C 1.359474 1.320182 2.079936 7.939711 15.449420 12 C 1.320019 2.207762 1.346657 6.775095 14.312463 13 C 3.587305 2.426789 1.438581 4.662353 12.094093 14 C 4.253808 3.348887 2.457332 3.772717 11.363409 15 C 4.235151 3.165940 2.843070 4.679207 12.099994 16 C 4.068360 3.659949 3.397653 5.646445 13.006811 17 C 4.659802 4.208806 4.344112 6.721898 13.858368 18 C 5.375691 4.396952 4.831556 6.971669 13.852455 19 C 5.462262 3.959276 4.427604 6.230067 13.034593 20 C 4.920260 3.304263 3.458658 5.086202 12.170642 21 C 5.696826 4.546997 3.751000 2.376106 9.922971 22 C 6.689711 5.791637 4.834283 1.341433 8.896310 23 C 8.448674 7.937224 6.805307 2.307745 7.765053 24 C 8.836085 7.968404 6.985016 1.339476 6.854651 25 C 10.256802 9.268754 8.345385 2.435106 5.385479 26 C 11.251297 10.417826 9.409454 3.710615 4.830722 27 C 12.571326 11.638931 10.679779 4.853408 3.507107 28 C 12.977728 11.832357 10.996455 5.055372 2.592722 29 C 12.133533 10.840577 10.107992 4.216258 3.509434 30 C 10.763226 9.522973 8.759232 2.832297 4.831432 31 C 14.381795 13.181536 12.378342 6.453474 1.162849 32 H 2.151491 2.098895 3.122094 8.869731 16.337614 33 H 2.151677 3.232672 2.131470 6.588277 14.039056 34 H 3.905309 4.063247 3.540573 5.840153 13.222421 35 H 6.164181 5.277639 5.829636 7.918074 14.572119 36 H 6.192439 4.687496 4.159273 2.551569 9.718025 37 H 9.186160 8.846323 7.659547 3.343619 7.696107 38 H 11.094250 10.464423 9.363736 4.065297 5.631900 39 H 13.370447 12.536204 11.526643 5.816934 3.487024 40 H 12.635124 11.198625 10.575763 4.859063 3.490484 41 H 10.168740 8.792396 8.138017 2.474241 5.651914 42 H 4.212124 2.496935 2.050941 4.738894 11.931913 43 H 4.006879 3.240261 2.081189 4.592643 11.855443 11 12 13 14 15 11 C 0.000000 12 C 2.088229 0.000000 13 C 3.459481 2.512803 0.000000 14 C 4.244308 3.195543 1.548893 0.000000 15 C 3.952704 3.577820 2.536428 1.563018 0.000000 16 C 4.006683 3.660018 3.534542 2.558194 1.397194 17 C 4.380180 4.600192 4.665907 3.831586 2.399518 18 C 4.751601 5.377503 5.053326 4.362261 2.800239 19 C 4.664850 5.286519 4.393614 3.853201 2.416335 20 C 4.254695 4.455359 3.138077 2.584719 1.395372 21 C 5.592077 4.603350 2.500885 1.475141 2.444585 22 C 6.768861 5.495648 3.558026 2.562002 3.645454 23 C 8.789036 7.179882 5.604266 4.726380 5.883525 24 C 8.966466 7.596316 5.658108 4.783600 5.798599 25 C 10.323215 9.022012 6.977521 6.151210 7.074015 26 C 11.426027 9.980644 8.062806 7.279094 8.293458 27 C 12.690200 11.307078 9.305439 8.540742 9.489931 28 C 12.954746 11.754398 9.593619 8.827779 9.631484 29 C 12.000209 10.960141 8.708075 7.931003 8.610827 30 C 10.659186 9.588643 7.369721 6.557508 7.277125 31 C 14.326181 13.163444 10.967262 10.222582 10.985731 32 H 1.081422 3.132035 4.446882 5.196576 4.695628 33 H 3.148515 1.079619 2.840603 3.307475 3.989833 34 H 4.205062 3.432189 3.763244 2.779423 2.177108 35 H 5.500333 6.313013 6.124510 5.448710 3.885988 36 H 5.854286 5.209454 2.920635 2.195731 2.682466 37 H 9.632182 7.912273 6.517450 5.676084 6.848980 38 H 11.394420 9.803491 8.074640 7.318009 8.436384 39 H 13.556683 12.088347 10.169269 9.426919 10.429105 40 H 12.395472 11.509893 9.186362 8.431799 8.977290 41 H 9.958565 9.053107 6.768539 5.951602 6.527214 42 H 3.748841 3.337347 1.087725 2.182220 2.842595 43 H 4.127632 2.788636 1.092604 2.157056 3.473722 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.434404 1.398851 0.000000 19 C 2.789660 2.389480 1.381524 0.000000 20 C 2.400776 2.736301 2.382620 1.367958 0.000000 21 C 3.577981 4.725397 5.028017 4.300564 3.011015 22 C 4.550632 5.746271 6.169995 5.543853 4.321288 23 C 6.517415 7.745893 8.347177 7.870008 6.701493 24 C 6.626263 7.752333 8.126205 7.481354 6.346016 25 C 7.936949 8.981900 9.239279 8.529284 7.462811 26 C 9.083330 10.174266 10.521847 9.866133 8.779968 27 C 10.310565 11.343046 11.602650 10.901481 9.867348 28 C 10.526671 11.453541 11.547809 10.764404 9.816872 29 C 9.562939 10.416098 10.398638 9.559082 8.664327 30 C 8.229969 9.135392 9.184683 8.367620 7.410229 31 C 11.888486 12.770665 12.805134 12.000172 11.101732 32 H 4.650038 4.727358 4.923457 4.924038 4.783633 33 H 4.002005 5.098471 6.033801 5.993430 5.069410 34 H 1.083545 2.133281 3.402339 3.871662 3.399886 35 H 3.401315 2.144241 1.090129 2.176475 3.387499 36 H 3.972802 4.902718 4.897174 3.936545 2.704798 37 H 7.380061 8.616021 9.295424 8.886410 7.732367 38 H 9.141164 10.303323 10.783571 10.206859 9.074437 39 H 11.207728 12.269910 12.587654 11.919989 10.868742 40 H 9.964724 10.715374 10.560635 9.666725 8.868852 41 H 7.535297 8.362576 8.300982 7.426277 6.520175 42 H 4.049189 4.999229 5.088229 4.177126 2.938251 43 H 4.386558 5.613443 6.099561 5.461230 4.173039 21 22 23 24 25 21 C 0.000000 22 C 1.382989 0.000000 23 C 3.795698 2.427625 0.000000 24 C 3.526953 2.223436 1.402543 0.000000 25 C 4.802263 3.603112 2.550576 1.469419 0.000000 26 C 6.014625 4.725089 3.020086 2.506024 1.401963 27 C 7.214185 5.983724 4.403737 3.775600 2.421927 28 C 7.410523 6.328334 5.211779 4.261961 2.792758 29 C 6.472331 5.549015 4.964097 3.755775 2.422316 30 C 5.106793 4.164586 3.788074 2.476806 1.402755 31 C 8.790312 7.742493 6.616138 5.691812 4.222630 32 H 6.505052 7.734412 9.815675 9.942470 11.276443 33 H 4.630569 5.276365 6.649969 7.244282 8.693766 34 H 3.896795 4.644069 6.317880 6.653981 8.028114 35 H 6.070092 7.178427 9.314165 9.062861 10.121222 36 H 1.084662 2.091149 4.462172 3.866628 4.920984 37 H 4.844660 3.492087 1.082201 2.235941 2.934542 38 H 6.191564 4.836114 2.718911 2.743639 2.167226 39 H 8.148587 6.873491 5.062347 4.654029 3.407171 40 H 6.959260 6.194796 5.909928 4.626039 3.408052 41 H 4.481585 3.777405 4.059724 2.666784 2.150200 42 H 2.688112 3.858916 6.043741 5.855835 7.048211 43 H 2.816202 3.508463 5.204794 5.401361 6.721876 26 27 28 29 30 26 C 0.000000 27 C 1.386729 0.000000 28 C 2.410494 1.401848 0.000000 29 C 2.794809 2.432146 1.402503 0.000000 30 C 2.420497 2.794026 2.409897 1.385827 0.000000 31 C 3.716633 2.449977 1.429873 2.451800 3.716849 32 H 12.414543 13.659579 13.869969 12.867850 11.542918 33 H 9.539664 10.896462 11.460810 10.775591 9.402920 34 H 9.062792 10.344401 10.698022 9.845670 8.492695 35 H 11.409075 12.448164 12.336086 11.161446 9.997288 36 H 6.239641 7.312840 7.306217 6.223284 4.925754 37 H 2.886880 4.216522 5.256171 5.292336 4.303320 38 H 1.085058 2.132193 3.387512 3.879717 3.410720 39 H 2.150378 1.084905 2.158731 3.413698 3.878897 40 H 3.879835 3.413592 2.159210 1.085055 2.150257 41 H 3.399369 3.878603 3.397594 2.148097 1.084659 42 H 8.209739 9.366560 9.512655 8.535793 7.253340 43 H 7.680075 8.943586 9.348227 8.585355 7.262730 31 32 33 34 35 31 C 0.000000 32 H 15.225655 0.000000 33 H 12.881961 4.164415 0.000000 34 H 12.086627 4.931723 3.520224 0.000000 35 H 13.553482 5.497436 6.992498 4.270844 0.000000 36 H 8.623267 6.666405 5.411265 4.528457 5.886096 37 H 6.587430 10.676201 7.276861 7.073218 10.249308 38 H 4.580092 12.417797 9.257483 8.995327 11.702667 39 H 2.670947 14.547488 11.612438 11.175612 13.439949 40 H 2.673317 13.208732 11.412193 10.346744 11.261247 41 H 4.596835 10.792974 8.977196 7.910909 9.091466 42 H 10.836865 4.591859 3.832347 4.507631 6.122440 43 H 10.725865 5.156841 2.778476 4.416955 7.177682 36 37 38 39 40 36 H 0.000000 37 H 5.541944 0.000000 38 H 6.586741 2.230727 0.000000 39 H 8.311225 4.666312 2.457655 0.000000 40 H 6.555359 6.316002 4.964702 4.307225 0.000000 41 H 4.127308 4.784066 4.303955 4.963492 2.483750 42 H 2.689373 7.018239 8.346102 10.278123 8.907185 43 H 3.390832 6.030129 7.591036 9.739299 9.152656 41 42 43 41 H 0.000000 42 H 6.559954 0.000000 43 H 6.796637 1.784517 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396947 0.0578549 0.0550077 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.5179467609 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4731406117 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000763 -0.000447 0.000194 Rot= 1.000000 0.000007 -0.000004 -0.000031 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2888 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2888 1246. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682291 A.U. after 7 cycles NFock= 7 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 0.000001173 -0.000003072 -0.000001374 2 9 -0.000002682 0.000000027 -0.000001622 3 9 0.000002621 0.000011191 0.000005423 4 8 0.000000943 0.000012707 -0.000016737 5 1 0.000001824 0.000000962 0.000002608 6 7 0.000011353 0.000002115 0.000009749 7 7 0.000010771 -0.000000359 0.000001169 8 7 -0.000005058 0.000003962 0.000001325 9 7 -0.000003545 -0.000004226 -0.000002329 10 7 0.000001084 0.000000229 0.000002420 11 6 -0.000015195 0.000000048 -0.000006120 12 6 -0.000003946 -0.000003077 -0.000005635 13 6 0.000006077 -0.000002185 -0.000003456 14 6 0.000008708 -0.000016399 0.000006665 15 6 -0.000002661 0.000013978 -0.000009064 16 6 -0.000004280 -0.000005862 -0.000000656 17 6 0.000001327 -0.000003862 0.000005844 18 6 -0.000001863 0.000004801 -0.000002114 19 6 0.000003824 -0.000000644 0.000001610 20 6 -0.000012753 -0.000010020 -0.000003090 21 6 -0.000003809 0.000013055 0.000001289 22 6 -0.000001505 0.000001951 0.000004177 23 6 0.000003383 0.000000593 0.000012031 24 6 -0.000001262 -0.000001936 -0.000005906 25 6 0.000001297 -0.000003183 0.000000662 26 6 -0.000002490 0.000000957 0.000001992 27 6 0.000002270 -0.000004681 -0.000001576 28 6 -0.000000652 0.000003661 0.000006064 29 6 0.000001025 -0.000002857 -0.000002472 30 6 0.000002667 0.000003573 0.000003349 31 6 0.000000151 -0.000003888 -0.000004797 32 1 -0.000000264 0.000001791 0.000000813 33 1 -0.000000348 0.000000286 -0.000001703 34 1 0.000002626 0.000001010 0.000003478 35 1 0.000000776 -0.000001032 0.000000556 36 1 0.000000068 -0.000002608 -0.000001013 37 1 0.000001959 0.000000668 -0.000001332 38 1 -0.000000773 0.000000252 0.000000671 39 1 0.000000756 0.000000075 -0.000000040 40 1 0.000000362 -0.000000843 0.000000468 41 1 0.000000275 -0.000001611 0.000000062 42 1 -0.000002367 -0.000004526 -0.000000859 43 1 -0.000001863 -0.000001023 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016737 RMS 0.000004998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020239 RMS 0.000003782 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -2.49D-08 DEPred=-1.86D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.58D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00133 0.00538 0.00893 0.01043 0.01159 Eigenvalues --- 0.01293 0.01515 0.01575 0.01722 0.01791 Eigenvalues --- 0.01818 0.01838 0.02013 0.02048 0.02061 Eigenvalues --- 0.02075 0.02107 0.02123 0.02130 0.02149 Eigenvalues --- 0.02166 0.02167 0.02189 0.02196 0.02200 Eigenvalues --- 0.02235 0.02286 0.02295 0.02367 0.02434 Eigenvalues --- 0.02481 0.02502 0.02586 0.03470 0.04561 Eigenvalues --- 0.05491 0.05522 0.06487 0.06622 0.07725 Eigenvalues --- 0.07949 0.08387 0.09241 0.12570 0.12933 Eigenvalues --- 0.15757 0.15899 0.15933 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16011 0.16108 0.16142 Eigenvalues --- 0.16270 0.16952 0.21685 0.22036 0.22613 Eigenvalues --- 0.22765 0.23044 0.23592 0.23620 0.23697 Eigenvalues --- 0.24029 0.24127 0.24796 0.24932 0.24984 Eigenvalues --- 0.25022 0.25303 0.25561 0.25900 0.26484 Eigenvalues --- 0.26926 0.28804 0.32054 0.33343 0.34326 Eigenvalues --- 0.34410 0.34893 0.34916 0.35251 0.35296 Eigenvalues --- 0.35309 0.35379 0.35488 0.35529 0.35733 Eigenvalues --- 0.35901 0.35927 0.36237 0.36565 0.40410 Eigenvalues --- 0.40651 0.41142 0.41587 0.42120 0.42432 Eigenvalues --- 0.43449 0.43943 0.44577 0.45362 0.45544 Eigenvalues --- 0.46477 0.46617 0.46717 0.47177 0.48121 Eigenvalues --- 0.49192 0.50409 0.51445 0.52226 0.53498 Eigenvalues --- 0.53794 0.54351 0.55725 0.56459 0.59987 Eigenvalues --- 0.62404 0.67607 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.54479594D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00177366 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36030 0.00000 -0.00010 0.00004 -0.00006 3.36024 R2 3.19027 0.00001 0.00000 -0.00002 -0.00001 3.19026 R3 2.54815 0.00000 0.00001 0.00001 0.00002 2.54817 R4 2.59227 0.00001 -0.00008 0.00003 -0.00005 2.59222 R5 1.82725 -0.00000 0.00006 -0.00003 0.00003 1.82729 R6 2.66717 -0.00001 -0.00005 0.00000 -0.00005 2.66713 R7 2.56903 -0.00000 -0.00002 0.00001 -0.00000 2.56903 R8 2.49448 -0.00001 -0.00001 0.00001 -0.00000 2.49447 R9 2.55397 0.00000 -0.00001 0.00001 0.00000 2.55397 R10 2.49478 0.00000 0.00000 -0.00001 -0.00000 2.49478 R11 2.54481 0.00000 0.00002 -0.00001 0.00001 2.54483 R12 2.71852 -0.00000 -0.00002 0.00001 -0.00001 2.71851 R13 2.53494 -0.00000 0.00001 0.00001 0.00002 2.53497 R14 2.53124 0.00000 -0.00003 0.00001 -0.00002 2.53123 R15 2.19747 0.00000 -0.00001 0.00001 -0.00001 2.19746 R16 2.04359 -0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04018 -0.00000 0.00001 -0.00000 0.00000 2.04019 R18 2.92698 0.00000 0.00013 -0.00001 0.00012 2.92711 R19 2.05550 -0.00001 0.00003 -0.00002 0.00001 2.05552 R20 2.06472 -0.00000 0.00000 -0.00000 0.00000 2.06473 R21 2.95368 0.00001 -0.00001 -0.00002 -0.00003 2.95365 R22 2.78761 0.00001 -0.00003 0.00003 -0.00000 2.78761 R23 2.64031 -0.00000 -0.00000 -0.00001 -0.00001 2.64030 R24 2.63687 -0.00000 -0.00003 0.00001 -0.00003 2.63684 R25 2.62437 -0.00000 0.00002 -0.00000 0.00002 2.62439 R26 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R27 2.64345 0.00000 -0.00005 0.00001 -0.00004 2.64340 R28 2.61070 0.00000 -0.00002 0.00002 -0.00000 2.61070 R29 2.06005 -0.00000 0.00001 -0.00001 0.00000 2.06005 R30 2.58507 -0.00000 0.00004 -0.00001 0.00003 2.58510 R31 2.61347 0.00001 -0.00005 0.00003 -0.00002 2.61345 R32 2.04971 -0.00000 0.00001 -0.00001 -0.00000 2.04971 R33 2.65042 -0.00000 0.00003 -0.00000 0.00003 2.65045 R34 2.04506 -0.00000 -0.00001 0.00000 -0.00001 2.04506 R35 2.77680 0.00000 0.00002 -0.00000 0.00001 2.77681 R36 2.64933 0.00000 0.00002 -0.00000 0.00002 2.64934 R37 2.65082 0.00000 0.00002 -0.00001 0.00001 2.65083 R38 2.62054 -0.00000 -0.00003 0.00002 -0.00001 2.62053 R39 2.05046 -0.00000 0.00001 -0.00001 -0.00000 2.05046 R40 2.64911 0.00000 -0.00000 -0.00000 -0.00000 2.64910 R41 2.05017 -0.00000 0.00001 -0.00001 0.00000 2.05018 R42 2.65035 0.00000 -0.00001 0.00000 -0.00001 2.65034 R43 2.70207 -0.00000 0.00003 -0.00001 0.00001 2.70208 R44 2.61883 -0.00000 -0.00001 0.00001 -0.00000 2.61883 R45 2.05046 -0.00000 0.00001 -0.00001 0.00000 2.05046 R46 2.04971 -0.00000 -0.00000 0.00000 -0.00000 2.04970 A1 1.55103 0.00000 0.00001 0.00002 0.00002 1.55105 A2 1.90082 -0.00000 -0.00004 -0.00002 -0.00006 1.90076 A3 1.78704 0.00000 -0.00003 0.00003 -0.00000 1.78704 A4 1.78447 0.00000 -0.00002 0.00002 -0.00000 1.78447 A5 1.91671 -0.00000 -0.00001 0.00001 -0.00000 1.91671 A6 2.10900 0.00000 -0.00002 0.00002 0.00000 2.10901 A7 2.24910 -0.00000 -0.00002 -0.00001 -0.00003 2.24907 A8 1.95592 0.00001 0.00001 0.00002 0.00003 1.95595 A9 2.01137 -0.00000 0.00004 -0.00003 0.00001 2.01138 A10 2.15076 0.00000 -0.00003 0.00002 -0.00001 2.15074 A11 2.12102 -0.00000 0.00000 0.00000 0.00000 2.12103 A12 1.92507 -0.00000 0.00002 -0.00002 -0.00000 1.92507 A13 2.21937 -0.00000 -0.00006 0.00003 -0.00002 2.21934 A14 2.13875 0.00000 0.00004 -0.00001 0.00002 2.13877 A15 1.93080 0.00000 0.00002 0.00002 0.00004 1.93084 A16 1.88046 -0.00000 0.00005 -0.00002 0.00003 1.88049 A17 1.91745 -0.00000 -0.00003 0.00001 -0.00002 1.91743 A18 1.92853 -0.00000 -0.00010 0.00002 -0.00008 1.92846 A19 1.88935 -0.00000 0.00005 -0.00002 0.00003 1.88937 A20 1.91746 0.00000 0.00002 -0.00001 0.00001 1.91746 A21 1.82857 -0.00001 0.00016 -0.00010 0.00006 1.82862 A22 1.95357 -0.00001 0.00004 -0.00009 -0.00005 1.95351 A23 1.96017 0.00001 -0.00011 0.00006 -0.00005 1.96012 A24 1.90569 0.00001 -0.00023 0.00007 -0.00016 1.90553 A25 1.94711 0.00000 -0.00030 0.00004 -0.00026 1.94685 A26 1.86948 -0.00001 0.00041 0.00002 0.00043 1.86991 A27 2.08526 -0.00002 -0.00001 -0.00005 -0.00007 2.08519 A28 2.12369 0.00002 -0.00007 0.00008 0.00001 2.12370 A29 2.06937 0.00000 0.00006 -0.00001 0.00005 2.06942 A30 2.07561 -0.00000 -0.00007 0.00003 -0.00003 2.07558 A31 2.13284 -0.00000 0.00003 -0.00004 -0.00001 2.13283 A32 2.07281 0.00000 0.00003 0.00001 0.00004 2.07285 A33 2.06714 0.00000 -0.00002 0.00001 -0.00001 2.06713 A34 2.09113 -0.00000 -0.00004 0.00002 -0.00001 2.09112 A35 2.12384 -0.00000 0.00006 -0.00003 0.00003 2.12388 A36 2.06820 -0.00000 -0.00004 0.00002 -0.00003 2.06818 A37 2.06722 -0.00000 0.00008 -0.00003 0.00005 2.06727 A38 2.14658 0.00000 -0.00004 0.00002 -0.00002 2.14656 A39 2.09656 0.00000 0.00005 -0.00001 0.00004 2.09660 A40 2.05560 0.00001 0.00003 0.00002 0.00004 2.05565 A41 2.09786 -0.00001 0.00004 -0.00003 0.00001 2.09787 A42 2.12846 -0.00000 -0.00006 0.00001 -0.00006 2.12840 A43 2.22260 0.00001 -0.00009 0.00008 -0.00001 2.22259 A44 2.04762 -0.00001 0.00009 -0.00005 0.00004 2.04766 A45 2.01296 -0.00000 0.00001 -0.00004 -0.00003 2.01293 A46 1.96763 -0.00001 0.00002 -0.00004 -0.00002 1.96761 A47 2.19511 0.00001 -0.00002 0.00006 0.00004 2.19515 A48 2.11903 -0.00000 0.00000 -0.00002 -0.00002 2.11901 A49 1.94990 -0.00000 -0.00001 0.00000 -0.00000 1.94990 A50 2.10238 0.00000 -0.00004 -0.00001 -0.00004 2.10233 A51 2.23077 0.00000 0.00005 0.00000 0.00005 2.23082 A52 2.00022 0.00000 -0.00003 -0.00001 -0.00003 2.00019 A53 2.09677 -0.00000 -0.00003 0.00001 -0.00002 2.09675 A54 2.18609 -0.00000 0.00006 -0.00000 0.00006 2.18615 A55 2.12134 0.00000 0.00002 0.00001 0.00004 2.12138 A56 2.07945 -0.00000 0.00001 -0.00001 -0.00000 2.07945 A57 2.08239 -0.00000 -0.00004 -0.00000 -0.00004 2.08236 A58 2.10424 0.00000 0.00002 0.00000 0.00002 2.10426 A59 2.10689 0.00000 0.00004 0.00001 0.00004 2.10693 A60 2.07198 -0.00000 -0.00005 -0.00001 -0.00006 2.07192 A61 2.08796 0.00000 0.00001 -0.00000 0.00001 2.08797 A62 2.10194 0.00000 -0.00001 0.00000 -0.00001 2.10193 A63 2.09327 -0.00000 -0.00000 0.00000 -0.00000 2.09327 A64 2.09941 -0.00000 -0.00002 -0.00000 -0.00002 2.09939 A65 2.09100 0.00000 0.00001 -0.00000 0.00001 2.09101 A66 2.09278 0.00000 0.00001 0.00000 0.00001 2.09278 A67 2.08741 0.00000 0.00001 -0.00000 0.00001 2.08742 A68 2.09289 -0.00000 -0.00000 0.00000 0.00000 2.09289 A69 2.10288 -0.00000 -0.00001 0.00000 -0.00001 2.10287 A70 2.10494 0.00000 0.00001 0.00001 0.00002 2.10496 A71 2.07840 -0.00000 0.00000 -0.00001 -0.00001 2.07839 A72 2.09985 0.00000 -0.00001 0.00000 -0.00001 2.09984 A73 3.14131 0.00000 -0.00002 0.00002 -0.00000 3.14130 A74 3.14133 0.00000 -0.00012 -0.00002 -0.00014 3.14119 D1 -0.00730 -0.00000 -0.00001 0.00002 0.00001 -0.00729 D2 3.07755 -0.00000 0.00009 -0.00003 0.00005 3.07761 D3 0.00019 0.00000 -0.00002 0.00001 -0.00001 0.00018 D4 3.12507 0.00000 0.00023 -0.00000 0.00023 3.12530 D5 -2.87941 -0.00000 -0.00028 0.00020 -0.00008 -2.87949 D6 -0.81642 0.00000 -0.00044 0.00018 -0.00026 -0.81668 D7 1.28734 -0.00000 0.00004 0.00018 0.00022 1.28756 D8 0.00360 0.00001 -0.00031 0.00064 0.00033 0.00393 D9 3.13642 -0.00000 0.00002 -0.00005 -0.00002 3.13640 D10 -0.01125 -0.00000 0.00016 -0.00036 -0.00021 -0.01146 D11 3.12982 -0.00000 0.00009 -0.00016 -0.00007 3.12975 D12 -0.01212 0.00000 -0.00020 0.00036 0.00015 -0.01196 D13 -3.02683 0.00000 0.00017 0.00021 0.00039 -3.02644 D14 0.00526 -0.00001 0.00032 -0.00063 -0.00030 0.00496 D15 -3.12772 0.00000 -0.00000 0.00004 0.00004 -3.12768 D16 0.01550 0.00000 0.00003 0.00001 0.00004 0.01554 D17 -3.12560 -0.00000 0.00009 -0.00018 -0.00009 -3.12569 D18 3.01709 0.00000 -0.00039 0.00017 -0.00021 3.01688 D19 -0.12401 0.00000 -0.00033 -0.00002 -0.00035 -0.12435 D20 1.75033 0.00000 -0.00033 0.00016 -0.00017 1.75016 D21 -0.35945 0.00000 -0.00024 0.00013 -0.00011 -0.35956 D22 -2.44793 0.00000 -0.00027 0.00015 -0.00012 -2.44805 D23 -1.23777 0.00000 0.00013 -0.00002 0.00011 -1.23766 D24 2.93564 -0.00000 0.00021 -0.00005 0.00016 2.93580 D25 0.84716 -0.00000 0.00018 -0.00002 0.00015 0.84731 D26 0.01263 0.00000 0.00004 -0.00005 -0.00001 0.01262 D27 -3.07503 0.00000 -0.00005 -0.00000 -0.00005 -3.07508 D28 -0.01273 0.00000 -0.00006 0.00006 0.00000 -0.01273 D29 -3.13963 -0.00000 -0.00018 0.00001 -0.00017 -3.13980 D30 1.20802 -0.00001 -0.00002 -0.00010 -0.00012 1.20790 D31 -0.88721 0.00000 -0.00003 0.00002 -0.00001 -0.88722 D32 -2.95015 0.00000 -0.00022 -0.00007 -0.00029 -2.95043 D33 -2.99420 -0.00000 -0.00001 -0.00010 -0.00011 -2.99431 D34 1.19377 0.00000 -0.00003 0.00002 -0.00000 1.19376 D35 -0.86918 0.00000 -0.00021 -0.00007 -0.00028 -0.86945 D36 -0.89377 -0.00001 -0.00002 -0.00011 -0.00013 -0.89390 D37 -2.98899 0.00000 -0.00004 0.00002 -0.00002 -2.98902 D38 1.23125 0.00000 -0.00022 -0.00008 -0.00030 1.23095 D39 -0.08432 0.00000 -0.00047 0.00005 -0.00042 -0.08474 D40 -3.11847 0.00000 -0.00028 -0.00009 -0.00037 -3.11884 D41 1.93218 -0.00000 -0.00040 -0.00008 -0.00048 1.93170 D42 -1.10198 -0.00001 -0.00020 -0.00022 -0.00042 -1.10240 D43 -2.24005 0.00000 -0.00065 0.00002 -0.00062 -2.24067 D44 1.00899 -0.00000 -0.00045 -0.00012 -0.00057 1.00842 D45 0.13424 0.00000 0.00044 0.00018 0.00061 0.13485 D46 -3.00934 0.00000 0.00018 0.00012 0.00030 -3.00903 D47 -1.91277 0.00001 0.00051 0.00023 0.00074 -1.91203 D48 1.22684 0.00001 0.00025 0.00018 0.00043 1.22728 D49 2.28589 -0.00000 0.00070 0.00011 0.00081 2.28671 D50 -0.85768 -0.00000 0.00045 0.00006 0.00051 -0.85718 D51 -3.06406 -0.00000 0.00013 -0.00008 0.00004 -3.06402 D52 0.00990 -0.00000 0.00001 0.00001 0.00003 0.00993 D53 -0.02657 0.00000 -0.00007 0.00006 -0.00001 -0.02658 D54 3.04740 0.00000 -0.00019 0.00015 -0.00003 3.04737 D55 0.02307 -0.00000 -0.00020 0.00011 -0.00010 0.02298 D56 3.11078 -0.00000 -0.00007 0.00000 -0.00007 3.11071 D57 -3.01203 -0.00000 -0.00000 -0.00003 -0.00003 -3.01206 D58 0.07568 -0.00000 0.00013 -0.00014 -0.00001 0.07567 D59 3.13736 -0.00000 0.00009 -0.00008 0.00000 3.13736 D60 -0.05397 0.00000 0.00005 0.00005 0.00010 -0.05387 D61 0.06104 0.00000 0.00019 -0.00017 0.00002 0.06106 D62 -3.13029 0.00000 0.00015 -0.00004 0.00011 -3.13017 D63 -3.10515 -0.00000 -0.00011 0.00005 -0.00006 -3.10522 D64 0.08703 -0.00000 -0.00020 0.00004 -0.00015 0.08687 D65 0.08684 -0.00000 -0.00008 -0.00008 -0.00016 0.08668 D66 -3.00416 -0.00000 -0.00016 -0.00009 -0.00025 -3.00441 D67 -0.03787 0.00000 0.00013 0.00001 0.00014 -0.03773 D68 3.05069 0.00000 0.00022 0.00001 0.00023 3.05092 D69 3.04346 0.00000 -0.00002 -0.00000 -0.00003 3.04343 D70 -0.04297 0.00000 -0.00016 0.00010 -0.00005 -0.04303 D71 0.06889 0.00000 -0.00052 0.00003 -0.00049 0.06840 D72 -3.13402 0.00000 -0.00042 -0.00003 -0.00044 -3.13447 D73 -3.07075 0.00000 -0.00027 0.00008 -0.00019 -3.07094 D74 0.00952 0.00000 -0.00017 0.00002 -0.00014 0.00938 D75 0.00706 -0.00000 0.00005 -0.00004 0.00001 0.00707 D76 3.13309 -0.00000 0.00018 0.00001 0.00019 3.13328 D77 -3.11629 -0.00000 -0.00022 -0.00003 -0.00025 -3.11654 D78 0.00974 0.00000 -0.00009 0.00002 -0.00007 0.00967 D79 -2.97859 -0.00000 -0.00223 -0.00020 -0.00244 -2.98103 D80 0.16055 -0.00000 -0.00221 -0.00022 -0.00244 0.15812 D81 0.17936 -0.00001 -0.00237 -0.00026 -0.00263 0.17673 D82 -2.96468 -0.00001 -0.00235 -0.00027 -0.00263 -2.96731 D83 -3.13883 -0.00000 -0.00007 -0.00002 -0.00009 -3.13892 D84 0.01604 -0.00000 -0.00023 -0.00004 -0.00027 0.01577 D85 0.00521 -0.00000 -0.00009 0.00000 -0.00009 0.00513 D86 -3.12311 -0.00000 -0.00025 -0.00002 -0.00026 -3.12337 D87 3.13904 0.00000 0.00008 0.00002 0.00009 3.13914 D88 -0.00035 0.00000 0.00002 0.00002 0.00004 -0.00031 D89 -0.00494 0.00000 0.00010 -0.00000 0.00009 -0.00485 D90 3.13885 -0.00000 0.00003 0.00000 0.00004 3.13889 D91 -0.00188 0.00000 0.00002 -0.00001 0.00001 -0.00187 D92 -3.13898 -0.00000 -0.00003 -0.00001 -0.00004 -3.13902 D93 3.12670 0.00000 0.00017 0.00002 0.00019 3.12689 D94 -0.01039 0.00000 0.00012 0.00002 0.00013 -0.01026 D95 -0.00179 0.00000 0.00005 0.00001 0.00006 -0.00173 D96 -3.14137 -0.00000 0.00005 0.00001 0.00006 -3.14131 D97 3.13533 0.00000 0.00010 0.00001 0.00011 3.13544 D98 -0.00426 0.00000 0.00010 0.00001 0.00011 -0.00414 D99 0.00206 -0.00000 -0.00004 -0.00001 -0.00005 0.00201 D100 -3.14132 0.00000 -0.00002 0.00000 -0.00002 -3.14134 D101 -3.14154 0.00000 -0.00004 -0.00001 -0.00005 3.14159 D102 -0.00173 0.00000 -0.00002 0.00000 -0.00002 -0.00175 D103 0.00133 -0.00000 -0.00003 0.00001 -0.00002 0.00131 D104 3.14070 0.00000 0.00003 -0.00000 0.00003 3.14073 D105 -3.13846 -0.00000 -0.00005 -0.00001 -0.00006 -3.13852 D106 0.00090 -0.00000 0.00001 -0.00001 -0.00000 0.00090 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.009544 0.000006 NO RMS Displacement 0.001774 0.000004 NO Predicted change in Energy=-2.772368D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178902 5.330429 7.762232 2 9 0 -0.083367 7.409338 1.269260 3 9 0 2.982226 10.136684 4.856612 4 8 0 2.682304 5.905007 5.076334 5 1 0 1.732379 5.733828 5.018476 6 7 0 4.838746 6.195861 1.554569 7 7 0 4.818658 8.208364 2.589591 8 7 0 4.678336 7.208494 3.487994 9 7 0 1.868613 7.712253 8.779944 10 7 0 -0.065386 9.159423 15.985070 11 6 0 4.914182 7.549184 1.449751 12 6 0 4.681130 6.020734 2.853391 13 6 0 4.397602 7.492866 4.869956 14 6 0 2.891015 7.297579 5.172166 15 6 0 2.049325 8.087809 4.118567 16 6 0 1.300813 7.385914 3.170303 17 6 0 0.632059 8.096846 2.182370 18 6 0 0.637838 9.495330 2.151874 19 6 0 1.414638 10.171525 3.072716 20 6 0 2.121685 9.477510 4.015997 21 6 0 2.531957 7.827399 6.501227 22 6 0 2.182949 7.103415 7.626694 23 6 0 1.760446 5.489259 9.390031 24 6 0 1.640898 6.835102 9.766314 25 6 0 1.279541 7.311705 11.108509 26 6 0 1.220553 6.440205 12.205108 27 6 0 0.874092 6.911374 13.462472 28 6 0 0.582869 8.271488 13.636972 29 6 0 0.642938 9.153090 12.547857 30 6 0 0.989956 8.671436 11.295618 31 6 0 0.225540 8.761391 14.931911 32 1 0 5.051291 8.063938 0.508632 33 1 0 4.566844 5.082878 3.375832 34 1 0 1.273866 6.303067 3.142296 35 1 0 -0.007619 10.001734 1.434014 36 1 0 2.539814 8.904781 6.626438 37 1 0 1.603067 4.612118 10.004037 38 1 0 1.456461 5.387406 12.089723 39 1 0 0.831435 6.235490 14.310047 40 1 0 0.416556 10.204731 12.689821 41 1 0 1.039184 9.342857 10.445177 42 1 0 4.694710 8.521123 5.063804 43 1 0 4.965954 6.815037 5.511291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.183203 0.000000 3 F 5.673451 5.450263 0.000000 4 O 2.792418 4.940219 4.247979 0.000000 5 H 2.808970 4.490087 4.579679 0.966958 0.000000 6 N 6.808731 5.077511 5.466282 4.139766 4.675643 7 N 6.481284 5.139218 3.497182 4.006664 4.641975 8 N 5.295603 5.257084 3.650233 2.864620 3.632586 9 N 2.608659 7.766102 4.744527 4.200590 4.252219 10 N 9.344148 14.819520 11.579532 11.710745 11.628966 11 C 7.228558 5.002762 4.694072 4.564724 5.114214 12 C 5.552872 5.209426 4.882644 2.991684 3.669474 13 C 4.238399 5.749005 2.998873 2.346515 3.196824 14 C 3.329449 4.908372 2.858043 1.411383 1.952275 15 C 4.571240 3.623154 2.369157 2.466294 2.539984 16 C 5.107041 2.351694 3.638340 2.781108 2.516223 17 C 6.417215 1.348433 4.103144 4.169256 3.852020 18 C 7.155236 2.377079 3.636358 5.061890 4.854310 19 C 6.783205 3.623002 2.375043 4.881049 4.855934 20 C 5.588902 4.084624 1.371741 3.768472 3.895083 21 C 2.819511 5.864143 2.870591 2.397607 2.687177 22 C 1.778164 6.756237 4.184844 2.861795 2.980199 23 C 1.688212 8.545950 6.606299 4.430648 4.378481 24 C 2.563169 8.689232 6.066694 4.893415 4.874745 25 C 3.991475 9.933673 7.068653 6.350879 6.307397 26 C 4.678588 11.055866 8.412362 7.296750 7.239379 27 C 6.057611 12.240878 9.429086 8.637691 8.568800 28 C 6.760897 12.415614 9.291425 9.126466 9.057570 29 C 6.314597 11.435687 8.099072 8.398375 8.340853 30 C 5.006070 10.162321 6.897600 7.014033 6.970169 31 C 8.184829 13.732862 10.535768 10.551162 10.474393 32 H 8.266644 5.231803 5.242350 5.580053 6.064922 33 H 5.000405 5.610216 5.499516 2.668163 3.340090 34 H 4.807174 2.564016 4.533651 2.425419 2.013533 35 H 8.163842 2.598731 4.546599 6.106174 5.838749 36 H 3.767795 6.149535 2.201271 3.379611 3.645880 37 H 2.423478 9.325493 7.675864 5.207549 5.111827 38 H 4.387750 11.114931 8.786438 7.138503 7.085103 39 H 6.746013 13.125430 10.450486 9.423183 9.348618 40 H 7.151631 11.768320 8.242964 9.032520 8.976074 41 H 4.959509 9.444366 5.969726 6.583550 6.553983 42 H 4.877636 6.201987 2.363381 3.300606 4.067736 43 H 3.877945 6.621454 3.923917 2.496477 3.444980 6 7 8 9 10 6 N 0.000000 7 N 2.263149 0.000000 8 N 2.188444 1.351502 0.000000 9 N 7.957837 6.875272 6.012741 0.000000 10 N 15.526512 14.289761 13.508736 7.599243 0.000000 11 C 1.359471 1.320181 2.079935 7.939384 15.448769 12 C 1.320019 2.207766 1.346663 6.774623 14.311596 13 C 3.587285 2.426786 1.438575 4.661751 12.093033 14 C 4.253756 3.348885 2.457415 3.772708 11.363348 15 C 4.234905 3.165676 2.842977 4.679972 12.101002 16 C 4.067406 3.659083 3.397068 5.647739 13.008846 17 C 4.658765 4.207835 4.343522 6.723463 13.861098 18 C 5.375026 4.396264 4.831197 6.973197 13.855131 19 C 5.462159 3.959136 4.427610 6.231096 13.036246 20 C 4.920393 3.304396 3.458856 5.086783 12.171407 21 C 5.696720 4.546981 3.750941 2.376097 9.922891 22 C 6.689365 5.791397 4.833925 1.341446 8.896327 23 C 8.448057 7.936760 6.804696 2.307727 7.765199 24 C 8.835587 7.968021 6.984465 1.339467 6.854692 25 C 10.256257 9.268296 8.344741 2.435089 5.385512 26 C 11.250999 10.417817 9.409283 3.710773 4.830725 27 C 12.570941 11.638785 10.679455 4.853508 3.507114 28 C 12.977102 11.831759 10.995661 5.055354 2.592726 29 C 12.132699 10.839567 10.106780 4.216095 3.509444 30 C 10.762420 9.521990 8.758044 2.832082 4.831443 31 C 14.381129 13.180874 12.377485 6.453455 1.162846 32 H 2.151482 2.098897 3.122095 8.869483 16.337093 33 H 2.151665 3.232685 2.131491 6.587753 14.038114 34 H 3.903939 4.062166 3.539735 5.841456 13.224569 35 H 6.163316 5.276787 5.829168 7.919890 14.575529 36 H 6.192510 4.687671 4.159386 2.551514 9.717814 37 H 9.185388 8.845735 7.658803 3.343614 7.696394 38 H 11.094274 10.464927 9.364112 4.065639 5.631861 39 H 13.370203 12.536318 11.526588 5.817096 3.487030 40 H 12.634106 11.197260 10.574206 4.858812 3.490501 41 H 10.167751 8.791002 8.136420 2.473828 5.651915 42 H 4.212163 2.496980 2.050961 4.738227 11.930633 43 H 4.006895 3.240276 2.081169 4.591581 11.853716 11 12 13 14 15 11 C 0.000000 12 C 2.088224 0.000000 13 C 3.459455 2.512786 0.000000 14 C 4.244159 3.195554 1.548958 0.000000 15 C 3.952227 3.577690 2.536325 1.563002 0.000000 16 C 4.005421 3.659330 3.534170 2.558125 1.397187 17 C 4.378726 4.599510 4.665536 3.831526 2.399496 18 C 4.750535 5.377096 5.053084 4.362234 2.800231 19 C 4.664493 5.286505 4.393559 3.853173 2.416299 20 C 4.254656 4.455526 3.138129 2.584703 1.395358 21 C 5.591942 4.603226 2.500718 1.475139 2.444958 22 C 6.768528 5.495228 3.557522 2.561985 3.646072 23 C 8.788480 7.179172 5.603579 4.726372 5.884236 24 C 8.966020 7.595703 5.657419 4.783605 5.799408 25 C 10.322723 9.021329 6.976723 6.151196 7.074899 26 C 11.425867 9.980288 8.062642 7.279272 8.294191 27 C 12.689940 11.306607 9.305083 8.540861 9.490718 28 C 12.954163 11.753606 9.592654 8.827739 9.632459 29 C 11.999333 10.959075 8.706550 7.930800 8.611950 30 C 10.658335 9.587606 7.368189 6.557299 7.278252 31 C 14.325553 13.162604 10.966230 10.222531 10.986734 32 H 1.081423 3.132028 4.446862 5.196407 4.695104 33 H 3.148508 1.079620 2.840614 3.307585 3.989883 34 H 4.203501 3.431127 3.762733 2.779317 2.177096 35 H 5.499034 6.312477 6.124222 5.448699 3.885995 36 H 5.854345 5.209495 2.920635 2.195756 2.682804 37 H 9.631493 7.911410 6.516665 5.676045 6.849696 38 H 11.394654 9.803542 8.075167 7.318423 8.437002 39 H 13.556616 12.088062 10.169261 9.427130 10.429795 40 H 12.394344 11.508596 9.184402 8.431466 8.978513 41 H 9.957437 9.051822 6.766426 5.951225 6.528516 42 H 3.748895 3.337372 1.087733 2.182227 2.842410 43 H 4.127682 2.788633 1.092606 2.157133 3.473666 16 17 18 19 20 16 C 0.000000 17 C 1.388765 0.000000 18 C 2.434413 1.398828 0.000000 19 C 2.789642 2.389442 1.381524 0.000000 20 C 2.400791 2.736312 2.382661 1.367974 0.000000 21 C 3.578502 4.725965 5.028574 4.300932 3.011238 22 C 4.551636 5.747419 6.171084 5.544575 4.321713 23 C 6.518709 7.747460 8.348638 7.870937 6.702004 24 C 6.627700 7.754093 8.127892 7.482457 6.346622 25 C 7.938580 8.983965 9.241282 8.530579 7.463486 26 C 9.084520 10.175758 10.523348 9.867167 8.780591 27 C 10.311935 11.344806 11.604407 10.902650 9.867999 28 C 10.528572 11.456039 11.550250 10.765941 9.817616 29 C 9.565261 10.419169 10.401616 9.560911 8.665135 30 C 8.232250 9.138355 9.187537 8.369393 7.411035 31 C 11.890482 12.773319 12.807732 12.001789 11.102494 32 H 4.648688 4.725684 4.922164 4.923585 4.783554 33 H 4.001647 5.098126 6.033647 5.993547 5.069655 34 H 1.083545 2.133312 3.402354 3.871644 3.399888 35 H 3.401354 2.144254 1.090130 2.176462 3.387534 36 H 3.973279 4.903267 4.897753 3.936953 2.705041 37 H 7.381410 8.617695 9.296983 8.887391 7.732892 38 H 9.141899 10.304191 10.784527 10.207642 9.075049 39 H 11.208822 12.271306 12.589091 11.920994 10.869356 40 H 9.967390 10.718962 10.564116 9.668815 8.869698 41 H 7.538027 8.366138 8.304408 7.428380 6.521065 42 H 4.048775 4.998780 5.087890 4.176976 2.938202 43 H 4.386272 5.613145 6.099364 5.461181 4.173072 21 22 23 24 25 21 C 0.000000 22 C 1.382981 0.000000 23 C 3.795697 2.427625 0.000000 24 C 3.526958 2.223462 1.402560 0.000000 25 C 4.802242 3.603133 2.550636 1.469427 0.000000 26 C 6.014844 4.725244 3.020007 2.506063 1.401971 27 C 7.214329 5.983835 4.403727 3.775631 2.421940 28 C 7.410466 6.328356 5.211909 4.261998 2.792788 29 C 6.472062 5.548932 4.964307 3.755792 2.422331 30 C 5.106501 4.164484 3.788293 2.476816 1.402761 31 C 8.790241 7.742515 6.616285 5.691856 4.222667 32 H 6.504936 7.734132 9.815186 9.942107 11.276052 33 H 4.630470 5.275921 6.649180 7.243597 8.693004 34 H 3.897281 4.645085 6.319274 6.655478 8.029815 35 H 6.070736 7.179703 9.315937 9.064899 10.123679 36 H 1.084661 2.091120 4.462135 3.866580 4.920888 37 H 4.844641 3.492074 1.082197 2.235979 2.934671 38 H 6.192055 4.836435 2.718662 2.743733 2.167258 39 H 8.148842 6.873652 5.062261 4.654061 3.407182 40 H 6.958831 6.194640 5.910189 4.626047 3.408063 41 H 4.481040 3.777188 4.060021 2.666786 2.150200 42 H 2.687924 3.858399 6.043040 5.855086 7.047307 43 H 2.815882 3.507593 5.203613 5.400150 6.720504 26 27 28 29 30 26 C 0.000000 27 C 1.386722 0.000000 28 C 2.410493 1.401846 0.000000 29 C 2.794792 2.432127 1.402498 0.000000 30 C 2.420483 2.794011 2.409899 1.385826 0.000000 31 C 3.716640 2.449987 1.429880 2.451808 3.716860 32 H 12.414452 13.659405 13.869506 12.867120 11.542208 33 H 9.539188 10.895875 11.459942 10.774493 9.401855 34 H 9.064006 10.345814 10.700018 9.848110 8.495083 35 H 11.410931 12.450363 12.339149 11.165166 10.000804 36 H 6.239883 7.312979 7.306044 6.222781 4.925216 37 H 2.886681 4.216486 5.256426 5.292759 4.303737 38 H 1.085058 2.132151 3.387487 3.879701 3.410730 39 H 2.150370 1.084907 2.158728 3.413684 3.878885 40 H 3.879821 3.413580 2.159208 1.085058 2.150252 41 H 3.399359 3.878586 3.397589 2.148089 1.084657 42 H 8.209641 9.366217 9.511507 8.533891 7.251435 43 H 7.679565 8.942812 9.346624 8.583019 7.260387 31 32 33 34 35 31 C 0.000000 32 H 15.225154 0.000000 33 H 12.881045 4.164402 0.000000 34 H 12.088729 4.930091 3.519532 0.000000 35 H 13.556771 5.495812 6.992247 4.270898 0.000000 36 H 8.623069 6.666489 5.411305 4.528883 5.886764 37 H 6.587715 10.675581 7.275897 7.074685 10.251223 38 H 4.580062 12.418064 9.257382 8.996012 11.703833 39 H 2.670955 14.547490 11.612013 11.176716 13.441757 40 H 2.673328 13.207768 11.410901 10.349551 11.265626 41 H 4.596837 10.792014 8.975936 7.913752 9.095657 42 H 10.835624 4.591923 3.832378 4.507121 6.122049 43 H 10.724174 5.156902 2.778461 4.416533 7.177441 36 37 38 39 40 36 H 0.000000 37 H 5.541897 0.000000 38 H 6.587342 2.229945 0.000000 39 H 8.311530 4.666098 2.457588 0.000000 40 H 6.554595 6.316531 4.964689 4.307219 0.000000 41 H 4.126326 4.784607 4.303980 4.963478 2.483731 42 H 2.689348 7.017441 8.346855 10.278231 8.904678 43 H 3.390684 6.028816 7.591472 9.739006 9.149773 41 42 43 41 H 0.000000 42 H 6.557232 0.000000 43 H 6.793573 1.784530 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397756 0.0578476 0.0550036 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.5121387403 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4673315029 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.001816 -0.001026 0.000468 Rot= 1.000000 0.000016 -0.000008 -0.000071 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2889 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2314 24. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682293 A.U. after 8 cycles NFock= 8 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 -0.000001192 -0.000014761 -0.000007268 2 9 -0.000000118 0.000001119 0.000000083 3 9 0.000014406 0.000019702 0.000015701 4 8 -0.000009812 -0.000005988 -0.000014150 5 1 0.000017150 0.000001876 0.000007970 6 7 -0.000026556 0.000002466 0.000009135 7 7 -0.000027221 0.000000417 -0.000004254 8 7 -0.000007167 0.000001228 0.000002581 9 7 -0.000002748 -0.000002871 -0.000009222 10 7 0.000004636 0.000003834 0.000009657 11 6 0.000038396 0.000002177 -0.000004056 12 6 0.000013033 -0.000005183 -0.000005772 13 6 0.000005110 -0.000007855 -0.000000595 14 6 0.000031948 -0.000003652 -0.000000473 15 6 -0.000003384 0.000010532 0.000006512 16 6 -0.000004703 0.000005186 -0.000006212 17 6 -0.000004970 -0.000019434 -0.000001231 18 6 -0.000002642 0.000015485 0.000001230 19 6 0.000015438 -0.000000498 0.000008351 20 6 -0.000035355 -0.000014611 -0.000024447 21 6 -0.000011376 0.000019168 0.000000635 22 6 -0.000004263 0.000012138 0.000011433 23 6 0.000006638 0.000006530 0.000010597 24 6 -0.000003019 -0.000005488 -0.000005274 25 6 0.000000368 -0.000005483 0.000003721 26 6 -0.000000999 -0.000001194 -0.000002743 27 6 0.000001641 -0.000006153 0.000003875 28 6 0.000002665 0.000006864 0.000012632 29 6 0.000000816 0.000001197 -0.000003816 30 6 0.000002526 0.000002416 0.000002775 31 6 -0.000007266 -0.000010952 -0.000018148 32 1 -0.000001648 0.000002728 0.000001467 33 1 -0.000001341 0.000002522 0.000000135 34 1 0.000001835 0.000002481 0.000004965 35 1 0.000000079 -0.000004666 0.000000736 36 1 0.000001011 -0.000003498 -0.000002537 37 1 0.000001637 0.000000622 -0.000001819 38 1 -0.000001057 0.000001969 0.000000959 39 1 0.000001164 0.000001268 -0.000001745 40 1 0.000001154 -0.000002392 0.000000213 41 1 0.000000027 -0.000002022 -0.000000042 42 1 -0.000000185 -0.000007172 -0.000003175 43 1 -0.000004654 -0.000000053 0.000001616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038396 RMS 0.000009608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028300 RMS 0.000005495 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.93D-08 DEPred=-2.77D-08 R= 6.98D-01 Trust test= 6.98D-01 RLast= 5.65D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00098 0.00537 0.00844 0.01016 0.01167 Eigenvalues --- 0.01291 0.01522 0.01577 0.01736 0.01793 Eigenvalues --- 0.01819 0.01839 0.02017 0.02047 0.02061 Eigenvalues --- 0.02077 0.02091 0.02123 0.02130 0.02136 Eigenvalues --- 0.02166 0.02166 0.02185 0.02196 0.02200 Eigenvalues --- 0.02238 0.02276 0.02306 0.02372 0.02452 Eigenvalues --- 0.02491 0.02504 0.02587 0.03590 0.05478 Eigenvalues --- 0.05518 0.05786 0.06519 0.06612 0.07829 Eigenvalues --- 0.07928 0.08384 0.09254 0.12593 0.13008 Eigenvalues --- 0.15765 0.15854 0.15942 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16011 0.16109 0.16221 Eigenvalues --- 0.16279 0.17568 0.21824 0.22059 0.22434 Eigenvalues --- 0.22882 0.23122 0.23566 0.23666 0.23783 Eigenvalues --- 0.24043 0.24299 0.24795 0.24943 0.24980 Eigenvalues --- 0.25027 0.25266 0.25617 0.25898 0.26936 Eigenvalues --- 0.27762 0.28727 0.31903 0.33240 0.34261 Eigenvalues --- 0.34407 0.34897 0.34950 0.35250 0.35291 Eigenvalues --- 0.35308 0.35382 0.35508 0.35569 0.35734 Eigenvalues --- 0.35895 0.35923 0.36291 0.36773 0.40035 Eigenvalues --- 0.40527 0.41140 0.41645 0.41775 0.42363 Eigenvalues --- 0.43338 0.44156 0.44475 0.45363 0.45633 Eigenvalues --- 0.46445 0.46625 0.46685 0.47449 0.48169 Eigenvalues --- 0.49118 0.50410 0.51464 0.52217 0.53284 Eigenvalues --- 0.53873 0.54255 0.55873 0.56458 0.59990 Eigenvalues --- 0.63338 0.67215 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.24642207D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28831 -0.28831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049764 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36024 0.00001 -0.00002 0.00002 -0.00000 3.36024 R2 3.19026 0.00000 -0.00000 0.00000 0.00000 3.19026 R3 2.54817 -0.00000 0.00001 0.00000 0.00001 2.54818 R4 2.59222 0.00003 -0.00002 0.00002 0.00001 2.59222 R5 1.82729 -0.00002 0.00001 -0.00002 -0.00001 1.82728 R6 2.66713 0.00000 -0.00001 -0.00001 -0.00002 2.66711 R7 2.56903 0.00000 -0.00000 0.00000 0.00000 2.56903 R8 2.49447 -0.00001 -0.00000 -0.00000 -0.00000 2.49447 R9 2.55397 0.00000 0.00000 0.00000 0.00000 2.55397 R10 2.49478 -0.00000 -0.00000 -0.00000 -0.00000 2.49478 R11 2.54483 0.00000 0.00000 -0.00000 0.00000 2.54483 R12 2.71851 -0.00000 -0.00000 -0.00001 -0.00001 2.71850 R13 2.53497 -0.00001 0.00001 -0.00001 -0.00001 2.53496 R14 2.53123 0.00000 -0.00000 0.00000 -0.00000 2.53123 R15 2.19746 0.00001 -0.00000 0.00000 0.00000 2.19746 R16 2.04359 -0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R18 2.92711 -0.00001 0.00004 -0.00003 0.00000 2.92711 R19 2.05552 -0.00001 0.00000 -0.00001 -0.00000 2.05552 R20 2.06473 -0.00000 0.00000 -0.00000 0.00000 2.06473 R21 2.95365 0.00001 -0.00001 0.00004 0.00004 2.95368 R22 2.78761 0.00001 -0.00000 0.00000 0.00000 2.78761 R23 2.64030 0.00000 -0.00000 0.00001 0.00000 2.64030 R24 2.63684 0.00000 -0.00001 -0.00001 -0.00001 2.63683 R25 2.62439 -0.00000 0.00000 -0.00001 -0.00000 2.62438 R26 2.04760 -0.00000 0.00000 -0.00001 -0.00001 2.04760 R27 2.64340 0.00001 -0.00001 0.00001 -0.00000 2.64340 R28 2.61070 0.00000 -0.00000 0.00000 0.00000 2.61070 R29 2.06005 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R30 2.58510 -0.00001 0.00001 -0.00000 0.00000 2.58510 R31 2.61345 0.00001 -0.00000 0.00001 0.00000 2.61346 R32 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R33 2.65045 -0.00001 0.00001 -0.00001 0.00000 2.65045 R34 2.04506 -0.00000 -0.00000 -0.00000 -0.00000 2.04505 R35 2.77681 0.00000 0.00000 -0.00000 0.00000 2.77682 R36 2.64934 0.00000 0.00000 -0.00000 0.00000 2.64934 R37 2.65083 0.00000 0.00000 -0.00000 0.00000 2.65083 R38 2.62053 0.00000 -0.00000 0.00000 -0.00000 2.62052 R39 2.05046 -0.00000 -0.00000 -0.00000 -0.00000 2.05046 R40 2.64910 0.00000 -0.00000 0.00000 0.00000 2.64911 R41 2.05018 -0.00000 0.00000 -0.00000 -0.00000 2.05018 R42 2.65034 0.00000 -0.00000 0.00000 -0.00000 2.65034 R43 2.70208 -0.00001 0.00000 -0.00001 -0.00001 2.70208 R44 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R45 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R46 2.04970 -0.00000 -0.00000 0.00000 -0.00000 2.04970 A1 1.55105 -0.00000 0.00001 -0.00001 -0.00000 1.55104 A2 1.90076 0.00000 -0.00002 0.00001 -0.00001 1.90075 A3 1.78704 0.00000 -0.00000 0.00002 0.00002 1.78705 A4 1.78447 0.00000 -0.00000 0.00000 0.00000 1.78447 A5 1.91671 -0.00000 -0.00000 0.00001 0.00001 1.91671 A6 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A7 2.24907 0.00000 -0.00001 -0.00000 -0.00001 2.24906 A8 1.95595 0.00000 0.00001 -0.00001 0.00000 1.95595 A9 2.01138 -0.00000 0.00000 -0.00001 -0.00001 2.01137 A10 2.15074 0.00000 -0.00000 0.00002 0.00001 2.15075 A11 2.12103 -0.00000 0.00000 -0.00000 0.00000 2.12103 A12 1.92507 -0.00000 -0.00000 -0.00001 -0.00001 1.92505 A13 2.21934 0.00000 -0.00001 0.00001 0.00000 2.21935 A14 2.13877 -0.00000 0.00001 0.00000 0.00001 2.13878 A15 1.93084 -0.00000 0.00001 -0.00002 -0.00001 1.93083 A16 1.88049 -0.00000 0.00001 -0.00000 0.00001 1.88049 A17 1.91743 0.00000 -0.00001 0.00000 -0.00000 1.91743 A18 1.92846 0.00000 -0.00002 0.00002 -0.00000 1.92846 A19 1.88937 -0.00000 0.00001 -0.00002 -0.00001 1.88936 A20 1.91746 0.00000 0.00000 0.00001 0.00001 1.91747 A21 1.82862 -0.00002 0.00002 -0.00004 -0.00003 1.82860 A22 1.95351 0.00000 -0.00001 0.00002 0.00001 1.95352 A23 1.96012 0.00000 -0.00001 0.00001 -0.00000 1.96012 A24 1.90553 0.00001 -0.00005 0.00003 -0.00001 1.90552 A25 1.94685 0.00001 -0.00007 0.00006 -0.00001 1.94683 A26 1.86991 -0.00002 0.00012 -0.00008 0.00004 1.86995 A27 2.08519 -0.00002 -0.00002 -0.00001 -0.00002 2.08516 A28 2.12370 0.00002 0.00000 0.00001 0.00001 2.12371 A29 2.06942 -0.00000 0.00001 -0.00001 0.00001 2.06943 A30 2.07558 0.00001 -0.00001 0.00001 0.00000 2.07558 A31 2.13283 -0.00001 -0.00000 -0.00002 -0.00002 2.13281 A32 2.07285 0.00000 0.00001 0.00001 0.00002 2.07287 A33 2.06713 0.00000 -0.00000 0.00001 0.00001 2.06714 A34 2.09112 0.00000 -0.00000 0.00000 -0.00000 2.09112 A35 2.12388 -0.00001 0.00001 -0.00001 0.00000 2.12388 A36 2.06818 0.00000 -0.00001 0.00000 -0.00000 2.06818 A37 2.06727 -0.00000 0.00002 -0.00001 0.00000 2.06728 A38 2.14656 0.00000 -0.00001 0.00001 0.00000 2.14656 A39 2.09660 0.00000 0.00001 -0.00000 0.00001 2.09661 A40 2.05565 0.00001 0.00001 -0.00000 0.00001 2.05566 A41 2.09787 -0.00001 0.00000 -0.00001 -0.00001 2.09787 A42 2.12840 0.00000 -0.00002 0.00001 -0.00001 2.12840 A43 2.22259 -0.00001 -0.00000 -0.00003 -0.00004 2.22256 A44 2.04766 0.00000 0.00001 0.00000 0.00002 2.04768 A45 2.01293 0.00001 -0.00001 0.00003 0.00002 2.01295 A46 1.96761 -0.00000 -0.00001 0.00001 0.00000 1.96761 A47 2.19515 -0.00001 0.00001 -0.00003 -0.00001 2.19514 A48 2.11901 0.00001 -0.00001 0.00002 0.00001 2.11902 A49 1.94990 0.00000 -0.00000 0.00000 0.00000 1.94990 A50 2.10233 -0.00000 -0.00001 -0.00001 -0.00002 2.10231 A51 2.23082 0.00000 0.00001 0.00001 0.00002 2.23084 A52 2.00019 0.00000 -0.00001 0.00001 -0.00000 2.00019 A53 2.09675 0.00000 -0.00001 -0.00000 -0.00001 2.09674 A54 2.18615 -0.00000 0.00002 -0.00000 0.00001 2.18616 A55 2.12138 0.00000 0.00001 0.00001 0.00002 2.12140 A56 2.07945 -0.00000 -0.00000 -0.00001 -0.00001 2.07944 A57 2.08236 -0.00000 -0.00001 0.00000 -0.00001 2.08235 A58 2.10426 0.00000 0.00001 -0.00000 0.00000 2.10427 A59 2.10693 0.00000 0.00001 0.00000 0.00001 2.10695 A60 2.07192 -0.00000 -0.00002 -0.00000 -0.00002 2.07190 A61 2.08797 -0.00000 0.00000 0.00000 0.00000 2.08798 A62 2.10193 0.00000 -0.00000 0.00000 -0.00000 2.10193 A63 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A64 2.09939 -0.00000 -0.00000 -0.00000 -0.00001 2.09938 A65 2.09101 -0.00000 0.00000 0.00000 0.00000 2.09101 A66 2.09278 0.00000 0.00000 0.00000 0.00000 2.09279 A67 2.08742 0.00000 0.00000 -0.00000 0.00000 2.08743 A68 2.09289 -0.00000 0.00000 -0.00000 -0.00000 2.09289 A69 2.10287 -0.00000 -0.00000 0.00000 -0.00000 2.10287 A70 2.10496 0.00000 0.00000 0.00000 0.00001 2.10496 A71 2.07839 -0.00000 -0.00000 -0.00000 -0.00001 2.07838 A72 2.09984 0.00000 -0.00000 0.00000 -0.00000 2.09984 A73 3.14130 0.00000 -0.00000 0.00001 0.00001 3.14131 A74 3.14119 0.00001 -0.00004 0.00017 0.00013 3.14132 D1 -0.00729 -0.00000 0.00000 -0.00002 -0.00002 -0.00731 D2 3.07761 -0.00000 0.00002 -0.00003 -0.00001 3.07759 D3 0.00018 0.00000 -0.00000 0.00003 0.00003 0.00021 D4 3.12530 0.00000 0.00007 0.00001 0.00008 3.12538 D5 -2.87949 -0.00000 -0.00002 -0.00026 -0.00029 -2.87978 D6 -0.81668 0.00000 -0.00007 -0.00024 -0.00031 -0.81699 D7 1.28756 -0.00001 0.00006 -0.00032 -0.00025 1.28730 D8 0.00393 -0.00002 0.00009 -0.00032 -0.00022 0.00371 D9 3.13640 0.00000 -0.00001 -0.00000 -0.00001 3.13639 D10 -0.01146 0.00001 -0.00006 0.00020 0.00014 -0.01132 D11 3.12975 0.00001 -0.00002 0.00009 0.00007 3.12982 D12 -0.01196 -0.00001 0.00004 -0.00015 -0.00011 -0.01207 D13 -3.02644 -0.00001 0.00011 -0.00021 -0.00010 -3.02654 D14 0.00496 0.00002 -0.00009 0.00030 0.00021 0.00517 D15 -3.12768 -0.00000 0.00001 -0.00001 -0.00000 -3.12768 D16 0.01554 -0.00000 0.00001 -0.00003 -0.00002 0.01552 D17 -3.12569 0.00000 -0.00003 0.00007 0.00004 -3.12565 D18 3.01688 0.00000 -0.00006 0.00003 -0.00004 3.01684 D19 -0.12435 0.00000 -0.00010 0.00013 0.00003 -0.12433 D20 1.75016 0.00000 -0.00005 0.00004 -0.00001 1.75015 D21 -0.35956 0.00000 -0.00003 0.00002 -0.00001 -0.35957 D22 -2.44805 -0.00000 -0.00004 0.00001 -0.00003 -2.44808 D23 -1.23766 0.00000 0.00003 -0.00003 0.00000 -1.23766 D24 2.93580 -0.00000 0.00005 -0.00004 0.00000 2.93581 D25 0.84731 -0.00000 0.00004 -0.00005 -0.00001 0.84730 D26 0.01262 0.00000 -0.00000 0.00000 -0.00000 0.01262 D27 -3.07508 0.00000 -0.00002 0.00001 -0.00000 -3.07508 D28 -0.01273 0.00000 0.00000 0.00002 0.00002 -0.01271 D29 -3.13980 -0.00000 -0.00005 0.00000 -0.00005 -3.13985 D30 1.20790 -0.00000 -0.00003 -0.00002 -0.00005 1.20784 D31 -0.88722 -0.00000 -0.00000 -0.00004 -0.00005 -0.88726 D32 -2.95043 0.00000 -0.00008 0.00000 -0.00008 -2.95051 D33 -2.99431 -0.00000 -0.00003 -0.00002 -0.00005 -2.99436 D34 1.19376 -0.00000 -0.00000 -0.00004 -0.00004 1.19372 D35 -0.86945 0.00000 -0.00008 0.00001 -0.00007 -0.86953 D36 -0.89390 -0.00000 -0.00004 -0.00001 -0.00004 -0.89395 D37 -2.98902 -0.00000 -0.00001 -0.00003 -0.00003 -2.98905 D38 1.23095 0.00000 -0.00009 0.00002 -0.00007 1.23089 D39 -0.08474 0.00000 -0.00012 0.00009 -0.00004 -0.08478 D40 -3.11884 0.00000 -0.00011 0.00010 -0.00001 -3.11884 D41 1.93170 -0.00001 -0.00014 0.00007 -0.00007 1.93163 D42 -1.10240 -0.00001 -0.00012 0.00008 -0.00004 -1.10244 D43 -2.24067 0.00001 -0.00018 0.00011 -0.00007 -2.24074 D44 1.00842 0.00001 -0.00016 0.00012 -0.00004 1.00838 D45 0.13485 -0.00000 0.00018 -0.00011 0.00006 0.13491 D46 -3.00903 -0.00000 0.00009 -0.00004 0.00004 -3.00899 D47 -1.91203 0.00001 0.00021 -0.00011 0.00011 -1.91192 D48 1.22728 0.00001 0.00013 -0.00004 0.00009 1.22736 D49 2.28671 -0.00001 0.00023 -0.00013 0.00010 2.28681 D50 -0.85718 -0.00001 0.00015 -0.00006 0.00008 -0.85709 D51 -3.06402 -0.00000 0.00001 0.00001 0.00003 -3.06399 D52 0.00993 0.00000 0.00001 0.00002 0.00003 0.00996 D53 -0.02658 0.00000 -0.00000 0.00000 -0.00000 -0.02658 D54 3.04737 0.00000 -0.00001 0.00001 -0.00000 3.04737 D55 0.02298 -0.00000 -0.00003 0.00002 -0.00001 0.02297 D56 3.11071 -0.00000 -0.00002 -0.00008 -0.00010 3.11060 D57 -3.01206 -0.00000 -0.00001 0.00003 0.00002 -3.01204 D58 0.07567 -0.00000 -0.00000 -0.00007 -0.00007 0.07560 D59 3.13736 -0.00000 0.00000 -0.00003 -0.00003 3.13733 D60 -0.05387 0.00000 0.00003 0.00004 0.00007 -0.05381 D61 0.06106 -0.00000 0.00001 -0.00003 -0.00003 0.06103 D62 -3.13017 0.00000 0.00003 0.00003 0.00007 -3.13011 D63 -3.10522 0.00000 -0.00002 0.00006 0.00004 -3.10518 D64 0.08687 -0.00000 -0.00004 0.00002 -0.00002 0.08685 D65 0.08668 -0.00000 -0.00005 -0.00001 -0.00006 0.08662 D66 -3.00441 -0.00000 -0.00007 -0.00004 -0.00012 -3.00453 D67 -0.03773 -0.00000 0.00004 -0.00006 -0.00002 -0.03775 D68 3.05092 -0.00000 0.00007 -0.00002 0.00005 3.05097 D69 3.04343 0.00000 -0.00001 -0.00001 -0.00002 3.04341 D70 -0.04303 0.00000 -0.00002 0.00010 0.00008 -0.04294 D71 0.06840 0.00000 -0.00014 0.00010 -0.00005 0.06835 D72 -3.13447 0.00000 -0.00013 0.00008 -0.00004 -3.13451 D73 -3.07094 -0.00000 -0.00006 0.00003 -0.00003 -3.07097 D74 0.00938 0.00000 -0.00004 0.00002 -0.00002 0.00936 D75 0.00707 -0.00000 0.00000 -0.00004 -0.00003 0.00703 D76 3.13328 -0.00000 0.00005 -0.00002 0.00004 3.13332 D77 -3.11654 -0.00000 -0.00007 -0.00002 -0.00009 -3.11663 D78 0.00967 0.00000 -0.00002 0.00000 -0.00002 0.00965 D79 -2.98103 -0.00000 -0.00070 -0.00011 -0.00081 -2.98184 D80 0.15812 -0.00000 -0.00070 -0.00011 -0.00081 0.15731 D81 0.17673 -0.00000 -0.00076 -0.00013 -0.00089 0.17584 D82 -2.96731 -0.00000 -0.00076 -0.00013 -0.00089 -2.96819 D83 -3.13892 -0.00000 -0.00003 0.00000 -0.00002 -3.13894 D84 0.01577 -0.00000 -0.00008 -0.00001 -0.00008 0.01569 D85 0.00513 0.00000 -0.00003 0.00000 -0.00002 0.00510 D86 -3.12337 -0.00000 -0.00008 -0.00001 -0.00009 -3.12346 D87 3.13914 0.00000 0.00003 -0.00000 0.00002 3.13916 D88 -0.00031 0.00000 0.00001 -0.00000 0.00001 -0.00030 D89 -0.00485 -0.00000 0.00003 -0.00000 0.00003 -0.00482 D90 3.13889 0.00000 0.00001 0.00000 0.00001 3.13890 D91 -0.00187 0.00000 0.00000 -0.00000 0.00000 -0.00187 D92 -3.13902 -0.00000 -0.00001 -0.00000 -0.00002 -3.13903 D93 3.12689 0.00000 0.00005 0.00001 0.00006 3.12695 D94 -0.01026 0.00000 0.00004 0.00001 0.00005 -0.01021 D95 -0.00173 -0.00000 0.00002 -0.00000 0.00002 -0.00171 D96 -3.14131 -0.00000 0.00002 -0.00001 0.00001 -3.14131 D97 3.13544 0.00000 0.00003 0.00000 0.00003 3.13548 D98 -0.00414 -0.00000 0.00003 -0.00001 0.00002 -0.00412 D99 0.00201 0.00000 -0.00002 0.00000 -0.00001 0.00199 D100 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D101 3.14159 0.00000 -0.00002 0.00001 -0.00000 3.14159 D102 -0.00175 0.00000 -0.00001 0.00001 0.00001 -0.00174 D103 0.00131 -0.00000 -0.00001 -0.00000 -0.00001 0.00130 D104 3.14073 -0.00000 0.00001 -0.00000 0.00001 3.14074 D105 -3.13852 -0.00000 -0.00002 -0.00000 -0.00002 -3.13854 D106 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002850 0.000006 NO RMS Displacement 0.000498 0.000004 NO Predicted change in Energy=-1.623214D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179110 5.330535 7.762218 2 9 0 -0.083115 7.408905 1.268938 3 9 0 2.981710 10.136873 4.856493 4 8 0 2.682343 5.905140 5.076390 5 1 0 1.732432 5.733826 5.018753 6 7 0 4.838850 6.195869 1.554804 7 7 0 4.818522 8.208475 2.589605 8 7 0 4.678282 7.208683 3.488108 9 7 0 1.868453 7.712302 8.779949 10 7 0 -0.065039 9.159337 15.985218 11 6 0 4.914303 7.549183 1.449852 12 6 0 4.681233 6.020852 2.853639 13 6 0 4.397449 7.493162 4.870023 14 6 0 2.890868 7.297734 5.172172 15 6 0 2.049151 8.087830 4.118466 16 6 0 1.300840 7.385777 3.170158 17 6 0 0.632091 8.096560 2.182115 18 6 0 0.637737 9.495040 2.151500 19 6 0 1.414352 10.171387 3.072389 20 6 0 2.121331 9.477528 4.015839 21 6 0 2.531717 7.827556 6.501208 22 6 0 2.182859 7.103522 7.626691 23 6 0 1.760696 5.489291 9.390034 24 6 0 1.640907 6.835111 9.766322 25 6 0 1.279562 7.311665 11.108539 26 6 0 1.219805 6.439997 12.204965 27 6 0 0.873395 6.911145 13.462350 28 6 0 0.582992 8.271409 13.637057 29 6 0 0.643813 9.153173 12.548115 30 6 0 0.990771 8.671537 11.295853 31 6 0 0.225724 8.761289 14.932018 32 1 0 5.051424 8.063855 0.508689 33 1 0 4.566998 5.083039 3.376169 34 1 0 1.274064 6.302926 3.142224 35 1 0 -0.007632 10.001319 1.433475 36 1 0 2.539385 8.904941 6.626383 37 1 0 1.603563 4.612110 10.004044 38 1 0 1.455011 5.387059 12.089433 39 1 0 0.830129 6.235122 14.309784 40 1 0 0.418064 10.204928 12.690231 41 1 0 1.040580 9.343086 10.445547 42 1 0 4.694430 8.521471 5.063788 43 1 0 4.965836 6.815452 5.511453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.183311 0.000000 3 F 5.673473 5.450276 0.000000 4 O 2.792327 4.940218 4.248004 0.000000 5 H 2.808694 4.490346 4.579721 0.966955 0.000000 6 N 6.808452 5.077294 5.466409 4.139639 4.675710 7 N 6.481124 5.139019 3.497339 4.006583 4.642047 8 N 5.295405 5.256967 3.650360 2.864547 3.632645 9 N 2.608659 7.766334 4.744618 4.200548 4.251995 10 N 9.344178 14.820027 11.579584 11.710697 11.628773 11 C 7.228392 5.002659 4.694279 4.564679 5.114380 12 C 5.552595 5.209317 4.882769 2.991584 3.669541 13 C 4.238252 5.748944 2.998951 2.346484 3.196827 14 C 3.329386 4.908377 2.858079 1.411373 1.952260 15 C 4.571268 3.623162 2.369162 2.466310 2.540110 16 C 5.107092 2.351702 3.638347 2.781106 2.516449 17 C 6.417297 1.348437 4.103155 4.169254 3.852243 18 C 7.155353 2.377079 3.636364 5.061894 4.854506 19 C 6.783303 3.623003 2.375043 4.881053 4.856074 20 C 5.588940 4.084636 1.371745 3.768482 3.895174 21 C 2.819502 5.864235 2.870632 2.397598 2.687049 22 C 1.778163 6.756398 4.184899 2.861755 2.979981 23 C 1.688212 8.546154 6.606352 4.430564 4.378207 24 C 2.563171 8.689477 6.066779 4.893353 4.874486 25 C 3.991482 9.933987 7.068748 6.350822 6.307152 26 C 4.678587 11.055906 8.412565 7.296689 7.238999 27 C 6.057618 12.240995 9.429268 8.637631 8.568451 28 C 6.760922 12.416037 9.291508 9.126419 9.057356 29 C 6.314627 11.436377 8.099042 8.398333 8.340762 30 C 5.006099 10.162996 6.897565 7.013992 6.970092 31 C 8.184854 13.733320 10.535839 10.551113 10.474184 32 H 8.266493 5.231675 5.242568 5.580007 6.065098 33 H 5.000068 5.610136 5.499612 2.668056 3.340115 34 H 4.807181 2.564044 4.533642 2.425382 2.013787 35 H 8.164009 2.598727 4.546602 6.106183 5.838967 36 H 3.767798 6.149621 2.201322 3.379603 3.645766 37 H 2.423463 9.325718 7.675909 5.207444 5.111553 38 H 4.387745 11.114711 8.786750 7.138455 7.084612 39 H 6.746010 13.125373 10.450726 9.423118 9.348192 40 H 7.151665 11.769234 8.242838 9.032481 8.976073 41 H 4.959544 9.445311 5.969557 6.583518 6.554045 42 H 4.877544 6.201904 2.363452 3.300581 4.067729 43 H 3.877727 6.621406 3.923973 2.496455 3.444934 6 7 8 9 10 6 N 0.000000 7 N 2.263141 0.000000 8 N 2.188434 1.351504 0.000000 9 N 7.957736 6.875279 6.012683 0.000000 10 N 15.526336 14.289708 13.508586 7.599223 0.000000 11 C 1.359473 1.320180 2.079937 7.939404 15.448731 12 C 1.320018 2.207772 1.346663 6.774503 14.311379 13 C 3.587267 2.426784 1.438569 4.661692 12.092870 14 C 4.253715 3.348873 2.457406 3.772699 11.363315 15 C 4.234891 3.165658 2.842988 4.680075 12.101146 16 C 4.067280 3.658956 3.396994 5.647880 13.009108 17 C 4.658644 4.207705 4.343455 6.723664 13.861497 18 C 5.374935 4.396152 4.831145 6.973460 13.855624 19 C 5.462142 3.959101 4.427604 6.231336 13.036640 20 C 4.920456 3.304464 3.458924 5.086916 12.171585 21 C 5.696681 4.547001 3.750935 2.376103 9.922864 22 C 6.689241 5.791363 4.833845 1.341443 8.896313 23 C 8.447788 7.936631 6.804509 2.307725 7.765242 24 C 8.835412 7.967976 6.984352 1.339467 6.854702 25 C 10.256091 9.268266 8.344631 2.435084 5.385521 26 C 11.250912 10.417938 9.409332 3.710827 4.830729 27 C 12.570844 11.638887 10.679475 4.853542 3.507120 28 C 12.976943 11.831732 10.995542 5.055344 2.592724 29 C 12.132472 10.839400 10.106518 4.216032 3.509442 30 C 10.762188 9.521810 8.757771 2.832001 4.831441 31 C 14.380966 13.180841 12.377356 6.453440 1.162847 32 H 2.151491 2.098897 3.122098 8.869534 16.337111 33 H 2.151667 3.232693 2.131497 6.587565 14.037809 34 H 3.903725 4.061981 3.539595 5.841539 13.224778 35 H 6.163162 5.276617 5.829076 7.920226 14.576194 36 H 6.192538 4.687762 4.159440 2.551546 9.717794 37 H 9.185044 8.845548 7.658557 3.343616 7.696489 38 H 11.094276 10.465197 9.364325 4.065757 5.631853 39 H 13.370150 12.536507 11.526697 5.817151 3.487038 40 H 12.633830 11.196987 10.573836 4.858716 3.490499 41 H 10.167455 8.790678 8.136001 2.473670 5.651912 42 H 4.212155 2.496988 2.050960 4.738223 11.930509 43 H 4.006879 3.240280 2.081163 4.591426 11.853407 11 12 13 14 15 11 C 0.000000 12 C 2.088237 0.000000 13 C 3.459457 2.512774 0.000000 14 C 4.244194 3.195533 1.548959 0.000000 15 C 3.952308 3.577715 2.536330 1.563021 0.000000 16 C 4.005405 3.659271 3.534128 2.558124 1.397188 17 C 4.378718 4.599463 4.665496 3.831532 2.399497 18 C 4.750546 5.377067 5.053050 4.362249 2.800229 19 C 4.664573 5.286521 4.393546 3.853190 2.416290 20 C 4.254820 4.455606 3.138161 2.584724 1.395351 21 C 5.591994 4.603190 2.500708 1.475140 2.445009 22 C 6.768511 5.495096 3.557450 2.561964 3.646147 23 C 8.788338 7.178897 5.603434 4.726322 5.884305 24 C 8.965974 7.595511 5.657323 4.783580 5.799504 25 C 10.322694 9.021139 6.976622 6.151176 7.075014 26 C 11.425938 9.980204 8.062751 7.279309 8.294253 27 C 12.690002 11.306503 9.305149 8.540885 9.490794 28 C 12.954143 11.753412 9.592531 8.827719 9.632596 29 C 11.999222 10.958790 8.706235 7.930729 8.612138 30 C 10.658214 9.587316 7.367857 6.557223 7.278446 31 C 14.325529 13.162402 10.966093 10.222504 10.986872 32 H 1.081423 3.132042 4.446864 5.196442 4.695179 33 H 3.148522 1.079621 2.840606 3.307553 3.989903 34 H 4.203406 3.430984 3.762643 2.779277 2.177082 35 H 5.498971 6.312404 6.124170 5.448718 3.885997 36 H 5.854467 5.209518 2.920672 2.195765 2.682843 37 H 9.631282 7.911062 6.516474 5.675977 6.849759 38 H 11.394831 9.803576 8.075488 7.318529 8.437031 39 H 13.556736 12.088018 10.169441 9.427181 10.429837 40 H 12.394163 11.508243 9.183945 8.431356 8.978737 41 H 9.957226 9.051446 6.765890 5.951094 6.528770 42 H 3.748896 3.337368 1.087732 2.182227 2.842389 43 H 4.127665 2.788613 1.092606 2.157127 3.473674 16 17 18 19 20 16 C 0.000000 17 C 1.388764 0.000000 18 C 2.434412 1.398827 0.000000 19 C 2.789636 2.389441 1.381525 0.000000 20 C 2.400792 2.736321 2.382670 1.367976 0.000000 21 C 3.578563 4.726045 5.028680 4.301029 3.011293 22 C 4.551737 5.747557 6.171262 5.544734 4.321799 23 C 6.518817 7.747625 8.348858 7.871126 6.702094 24 C 6.627839 7.754298 8.128165 7.482700 6.346749 25 C 7.938755 8.984226 9.241624 8.530879 7.463641 26 C 9.084536 10.175810 10.523509 9.867374 8.780725 27 C 10.311993 11.344916 11.604627 10.902895 9.868143 28 C 10.528799 11.456381 11.550683 10.766303 9.817792 29 C 9.565639 10.419718 10.402236 9.561374 8.665334 30 C 8.232632 9.138898 9.188143 8.369847 7.411234 31 C 11.890721 12.773685 12.808192 12.002167 11.102671 32 H 4.648665 4.725667 4.922170 4.923671 4.783724 33 H 4.001603 5.098094 6.033628 5.993559 5.069714 34 H 1.083542 2.133321 3.402358 3.871634 3.399877 35 H 3.401357 2.144252 1.090128 2.176465 3.387543 36 H 3.973328 4.903342 4.897862 3.937062 2.705100 37 H 7.381521 8.617872 9.297218 8.887587 7.732980 38 H 9.141778 10.304054 10.784524 10.207769 9.075178 39 H 11.208783 12.271288 12.589199 11.921180 10.869485 40 H 9.967883 10.719679 10.564897 9.669364 8.869910 41 H 7.538572 8.366899 8.305214 7.428947 6.521292 42 H 4.048714 4.998718 5.087830 4.176937 2.938210 43 H 4.386243 5.613116 6.099337 5.461170 4.173095 21 22 23 24 25 21 C 0.000000 22 C 1.382983 0.000000 23 C 3.795692 2.427620 0.000000 24 C 3.526962 2.223460 1.402560 0.000000 25 C 4.802244 3.603129 2.550646 1.469429 0.000000 26 C 6.014921 4.725286 3.019973 2.506077 1.401971 27 C 7.214385 5.983863 4.403717 3.775643 2.421944 28 C 7.410458 6.328351 5.211945 4.262009 2.792798 29 C 6.471981 5.548887 4.964366 3.755793 2.422335 30 C 5.106412 4.164432 3.788352 2.476812 1.402761 31 C 8.790224 7.742505 6.616321 5.691865 4.222674 32 H 6.505001 7.734136 9.815068 9.942092 11.276061 33 H 4.630400 5.275737 6.648830 7.243329 8.692730 34 H 3.897301 4.645137 6.319331 6.655559 8.029929 35 H 6.070869 7.179931 9.316234 9.065257 10.124129 36 H 1.084659 2.091133 4.462151 3.866610 4.920916 37 H 4.844628 3.492065 1.082195 2.235988 2.934703 38 H 6.192220 4.836535 2.718575 2.743768 2.167266 39 H 8.148933 6.873698 5.062228 4.654073 3.407183 40 H 6.958695 6.194567 5.910261 4.626041 3.408064 41 H 4.480863 3.777089 4.060099 2.666773 2.150196 42 H 2.687940 3.858373 6.042956 5.855052 7.047267 43 H 2.815831 3.507446 5.203366 5.399949 6.720285 26 27 28 29 30 26 C 0.000000 27 C 1.386722 0.000000 28 C 2.410495 1.401847 0.000000 29 C 2.794788 2.432123 1.402498 0.000000 30 C 2.420477 2.794005 2.409901 1.385826 0.000000 31 C 3.716640 2.449987 1.429877 2.451808 3.716860 32 H 12.414551 13.659502 13.869535 12.867067 11.542144 33 H 9.539008 10.895674 11.459661 10.774134 9.401495 34 H 9.063939 10.345794 10.700188 9.848447 8.495424 35 H 11.411162 12.450672 12.339726 11.165973 10.001581 36 H 6.240017 7.313084 7.306051 6.222678 4.925102 37 H 2.886606 4.216466 5.256502 5.292888 4.303862 38 H 1.085057 2.132139 3.387482 3.879696 3.410731 39 H 2.150368 1.084906 2.158727 3.413679 3.878879 40 H 3.879817 3.413576 2.159207 1.085057 2.150250 41 H 3.399353 3.878581 3.397589 2.148088 1.084656 42 H 8.209870 9.366393 9.511435 8.533563 7.251086 43 H 7.679637 8.942819 9.346367 8.582508 7.259854 31 32 33 34 35 31 C 0.000000 32 H 15.225184 0.000000 33 H 12.880754 4.164418 0.000000 34 H 12.088912 4.929992 3.519413 0.000000 35 H 13.557389 5.495729 6.992194 4.270911 0.000000 36 H 8.623065 6.666629 5.411288 4.528894 5.886904 37 H 6.587796 10.675394 7.275468 7.074743 10.251545 38 H 4.580051 12.418255 9.257314 8.995782 11.703853 39 H 2.670955 14.547639 11.611865 11.176585 13.441927 40 H 2.673330 13.207656 11.410484 10.350014 11.266643 41 H 4.596836 10.791869 8.975507 7.914266 9.096673 42 H 10.835535 4.591925 3.832376 4.507022 6.121969 43 H 10.723899 5.156886 2.778446 4.416458 7.177398 36 37 38 39 40 36 H 0.000000 37 H 5.541909 0.000000 38 H 6.587585 2.229677 0.000000 39 H 8.311687 4.666022 2.457569 0.000000 40 H 6.554405 6.316694 4.964683 4.307215 0.000000 41 H 4.126064 4.784768 4.303983 4.963472 2.483728 42 H 2.689418 7.017313 8.347339 10.278553 8.904155 43 H 3.390678 6.028513 7.591840 9.739173 9.149079 41 42 43 41 H 0.000000 42 H 6.556600 0.000000 43 H 6.792780 1.784535 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397860 0.0578464 0.0550031 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.5121657646 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4673585580 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000636 -0.000344 0.000161 Rot= 1.000000 0.000006 -0.000003 -0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2284 2105. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2816 116. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682295 A.U. after 7 cycles NFock= 7 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 0.000000546 -0.000015513 -0.000001806 2 9 -0.000000212 0.000001902 0.000003427 3 9 0.000011837 0.000016989 0.000017243 4 8 -0.000012335 -0.000008847 -0.000014712 5 1 0.000012348 0.000000427 0.000002686 6 7 0.000001271 -0.000001897 0.000006243 7 7 -0.000002611 -0.000000771 0.000001066 8 7 -0.000011227 0.000003049 0.000001366 9 7 -0.000003070 -0.000003929 -0.000011354 10 7 0.000000673 0.000002052 0.000007155 11 6 0.000003250 -0.000000173 -0.000003241 12 6 0.000003314 -0.000000083 -0.000011253 13 6 0.000002912 -0.000005438 0.000000278 14 6 0.000032445 0.000007087 -0.000000268 15 6 -0.000002931 0.000002002 0.000009373 16 6 -0.000005496 0.000006480 -0.000002837 17 6 -0.000000531 -0.000020371 -0.000006837 18 6 -0.000001577 0.000016036 0.000002171 19 6 0.000012312 -0.000002623 0.000010579 20 6 -0.000028586 -0.000009917 -0.000028502 21 6 -0.000012074 0.000015059 -0.000001121 22 6 -0.000003415 0.000015911 0.000009168 23 6 0.000004432 0.000006170 0.000008139 24 6 -0.000001636 -0.000006676 -0.000000993 25 6 0.000000473 -0.000005108 0.000003693 26 6 -0.000000799 -0.000001359 -0.000001797 27 6 0.000001323 -0.000005244 0.000003129 28 6 -0.000000761 0.000004392 0.000010037 29 6 0.000000508 0.000001274 -0.000004020 30 6 0.000002321 0.000003201 0.000003278 31 6 0.000000634 -0.000007555 -0.000013528 32 1 -0.000001368 0.000001679 0.000001505 33 1 -0.000001755 0.000003539 -0.000000424 34 1 0.000000925 0.000000603 0.000005430 35 1 -0.000001273 -0.000003873 0.000001269 36 1 0.000001460 -0.000002341 -0.000002325 37 1 0.000001383 0.000000743 -0.000001385 38 1 -0.000000975 0.000001763 0.000001255 39 1 0.000001020 0.000000710 -0.000001367 40 1 0.000000912 -0.000002029 0.000000207 41 1 -0.000000028 -0.000001766 0.000000321 42 1 0.000000348 -0.000006321 -0.000002702 43 1 -0.000003989 0.000000765 0.000001452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032445 RMS 0.000007753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026328 RMS 0.000004578 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.32D-08 DEPred=-1.62D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.87D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00535 0.00759 0.01046 0.01163 Eigenvalues --- 0.01294 0.01526 0.01575 0.01701 0.01793 Eigenvalues --- 0.01819 0.01838 0.02016 0.02051 0.02061 Eigenvalues --- 0.02080 0.02088 0.02123 0.02128 0.02142 Eigenvalues --- 0.02166 0.02166 0.02185 0.02195 0.02200 Eigenvalues --- 0.02241 0.02282 0.02319 0.02407 0.02469 Eigenvalues --- 0.02503 0.02546 0.02587 0.03626 0.05517 Eigenvalues --- 0.05533 0.06213 0.06538 0.07108 0.07906 Eigenvalues --- 0.08164 0.08385 0.09258 0.12587 0.13058 Eigenvalues --- 0.15751 0.15845 0.15948 0.16000 0.16001 Eigenvalues --- 0.16003 0.16007 0.16016 0.16109 0.16193 Eigenvalues --- 0.16286 0.17224 0.21073 0.22040 0.22437 Eigenvalues --- 0.22929 0.23105 0.23621 0.23659 0.23864 Eigenvalues --- 0.24051 0.24235 0.24915 0.24969 0.24982 Eigenvalues --- 0.25025 0.25183 0.25537 0.25894 0.26962 Eigenvalues --- 0.27403 0.28777 0.32370 0.33298 0.34296 Eigenvalues --- 0.34403 0.34900 0.35084 0.35259 0.35296 Eigenvalues --- 0.35310 0.35381 0.35458 0.35561 0.35732 Eigenvalues --- 0.35887 0.35986 0.36311 0.37727 0.40005 Eigenvalues --- 0.40471 0.41206 0.41543 0.41915 0.42336 Eigenvalues --- 0.43399 0.44520 0.44576 0.45361 0.45722 Eigenvalues --- 0.46428 0.46575 0.46728 0.47499 0.48241 Eigenvalues --- 0.49081 0.50859 0.51581 0.52236 0.53171 Eigenvalues --- 0.54003 0.54165 0.55678 0.56523 0.59536 Eigenvalues --- 0.60941 0.66459 1.26528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.32464532D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00136546 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36024 0.00001 -0.00000 0.00001 0.00001 3.36025 R2 3.19026 0.00000 0.00000 0.00000 0.00000 3.19026 R3 2.54818 -0.00000 0.00001 -0.00001 0.00001 2.54818 R4 2.59222 0.00003 0.00001 0.00001 0.00002 2.59225 R5 1.82728 -0.00001 -0.00001 0.00001 0.00000 1.82728 R6 2.66711 0.00001 -0.00004 0.00001 -0.00003 2.66708 R7 2.56903 0.00000 0.00001 -0.00001 -0.00000 2.56903 R8 2.49447 -0.00001 -0.00000 -0.00001 -0.00001 2.49446 R9 2.55397 -0.00000 0.00001 -0.00001 -0.00000 2.55397 R10 2.49478 0.00000 -0.00000 0.00000 0.00000 2.49478 R11 2.54483 0.00000 0.00000 0.00001 0.00001 2.54483 R12 2.71850 0.00000 -0.00002 0.00001 -0.00002 2.71849 R13 2.53496 -0.00001 -0.00001 -0.00001 -0.00002 2.53494 R14 2.53123 0.00001 -0.00000 0.00000 0.00000 2.53123 R15 2.19746 0.00001 0.00000 -0.00000 0.00000 2.19746 R16 2.04359 -0.00000 0.00000 -0.00000 -0.00000 2.04359 R17 2.04019 -0.00000 0.00000 -0.00000 0.00000 2.04019 R18 2.92711 -0.00001 0.00000 0.00002 0.00003 2.92713 R19 2.05552 -0.00001 -0.00000 0.00000 -0.00000 2.05551 R20 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95368 0.00000 0.00007 -0.00002 0.00005 2.95374 R22 2.78761 0.00001 0.00000 0.00001 0.00002 2.78763 R23 2.64030 -0.00000 0.00000 -0.00001 -0.00000 2.64030 R24 2.63683 0.00000 -0.00003 0.00000 -0.00003 2.63681 R25 2.62438 -0.00000 -0.00000 -0.00000 -0.00000 2.62438 R26 2.04760 -0.00000 -0.00001 0.00001 -0.00001 2.04759 R27 2.64340 0.00001 -0.00000 0.00001 0.00000 2.64340 R28 2.61070 0.00000 0.00001 -0.00001 -0.00000 2.61070 R29 2.06004 -0.00000 -0.00001 0.00000 -0.00000 2.06004 R30 2.58510 -0.00001 0.00001 -0.00001 -0.00000 2.58510 R31 2.61346 0.00001 0.00001 0.00000 0.00001 2.61347 R32 2.04971 -0.00000 -0.00001 -0.00000 -0.00001 2.04970 R33 2.65045 -0.00001 0.00000 -0.00000 -0.00000 2.65045 R34 2.04505 -0.00000 -0.00001 -0.00000 -0.00001 2.04504 R35 2.77682 0.00001 0.00001 0.00001 0.00002 2.77684 R36 2.64934 0.00000 0.00000 0.00001 0.00001 2.64935 R37 2.65083 0.00000 0.00000 0.00001 0.00001 2.65085 R38 2.62052 0.00000 -0.00000 -0.00001 -0.00001 2.62052 R39 2.05046 -0.00000 -0.00000 -0.00000 -0.00000 2.05046 R40 2.64911 0.00000 0.00000 0.00000 0.00001 2.64911 R41 2.05018 -0.00000 -0.00000 0.00000 -0.00000 2.05017 R42 2.65034 0.00000 -0.00000 -0.00000 -0.00000 2.65033 R43 2.70208 -0.00001 -0.00001 -0.00000 -0.00001 2.70207 R44 2.61883 -0.00000 -0.00000 -0.00001 -0.00001 2.61883 R45 2.05046 -0.00000 -0.00000 0.00000 0.00000 2.05046 R46 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 A1 1.55104 -0.00000 -0.00001 -0.00000 -0.00001 1.55104 A2 1.90075 0.00000 -0.00001 0.00002 0.00000 1.90075 A3 1.78705 -0.00000 0.00003 -0.00003 0.00000 1.78706 A4 1.78447 0.00000 0.00000 -0.00000 0.00000 1.78447 A5 1.91671 -0.00000 0.00001 -0.00002 -0.00000 1.91671 A6 2.10901 -0.00000 0.00001 -0.00000 0.00000 2.10901 A7 2.24906 0.00000 -0.00002 0.00002 0.00000 2.24906 A8 1.95595 0.00000 0.00000 0.00002 0.00002 1.95597 A9 2.01137 -0.00000 -0.00002 0.00002 -0.00000 2.01137 A10 2.15075 0.00000 0.00003 -0.00002 0.00001 2.15076 A11 2.12103 -0.00000 0.00000 -0.00001 -0.00001 2.12102 A12 1.92505 0.00000 -0.00003 0.00003 -0.00000 1.92505 A13 2.21935 0.00000 0.00001 -0.00002 -0.00001 2.21934 A14 2.13878 -0.00000 0.00002 -0.00001 0.00001 2.13879 A15 1.93083 0.00000 -0.00001 0.00002 0.00001 1.93084 A16 1.88049 -0.00000 0.00001 0.00001 0.00002 1.88051 A17 1.91743 0.00000 -0.00000 -0.00001 -0.00001 1.91741 A18 1.92846 0.00000 -0.00000 -0.00000 -0.00001 1.92845 A19 1.88936 -0.00000 -0.00002 -0.00001 -0.00003 1.88934 A20 1.91747 0.00000 0.00002 -0.00000 0.00001 1.91749 A21 1.82860 -0.00001 -0.00005 0.00003 -0.00002 1.82857 A22 1.95352 -0.00000 0.00002 -0.00006 -0.00004 1.95348 A23 1.96012 0.00001 -0.00000 0.00003 0.00003 1.96015 A24 1.90552 0.00001 -0.00003 -0.00001 -0.00003 1.90549 A25 1.94683 0.00001 -0.00003 -0.00001 -0.00003 1.94680 A26 1.86995 -0.00002 0.00008 0.00001 0.00009 1.87004 A27 2.08516 -0.00001 -0.00005 -0.00002 -0.00007 2.08509 A28 2.12371 0.00001 0.00003 0.00001 0.00004 2.12375 A29 2.06943 -0.00000 0.00002 0.00001 0.00003 2.06946 A30 2.07558 0.00000 0.00000 -0.00001 -0.00001 2.07557 A31 2.13281 -0.00001 -0.00004 -0.00001 -0.00005 2.13275 A32 2.07287 0.00000 0.00004 0.00002 0.00006 2.07293 A33 2.06714 0.00000 0.00002 -0.00000 0.00001 2.06715 A34 2.09112 0.00000 -0.00001 -0.00001 -0.00001 2.09110 A35 2.12388 -0.00001 0.00000 0.00000 0.00000 2.12388 A36 2.06818 0.00000 -0.00001 -0.00001 -0.00001 2.06816 A37 2.06728 -0.00000 0.00000 0.00001 0.00001 2.06729 A38 2.14656 0.00000 0.00001 -0.00000 0.00000 2.14657 A39 2.09661 -0.00000 0.00002 0.00001 0.00002 2.09664 A40 2.05566 0.00000 0.00002 0.00001 0.00004 2.05569 A41 2.09787 -0.00001 -0.00002 0.00001 -0.00001 2.09786 A42 2.12840 0.00000 -0.00001 -0.00001 -0.00002 2.12837 A43 2.22256 0.00000 -0.00007 0.00003 -0.00004 2.22251 A44 2.04768 -0.00000 0.00003 -0.00001 0.00002 2.04770 A45 2.01295 0.00000 0.00004 -0.00002 0.00002 2.01297 A46 1.96761 -0.00000 0.00001 -0.00001 -0.00000 1.96761 A47 2.19514 0.00000 -0.00003 0.00002 -0.00001 2.19513 A48 2.11902 0.00000 0.00002 -0.00001 0.00001 2.11904 A49 1.94990 0.00000 0.00001 0.00001 0.00001 1.94991 A50 2.10231 -0.00000 -0.00004 -0.00001 -0.00006 2.10225 A51 2.23084 -0.00000 0.00004 0.00001 0.00005 2.23088 A52 2.00019 -0.00000 -0.00001 -0.00001 -0.00002 2.00017 A53 2.09674 0.00000 -0.00002 -0.00000 -0.00002 2.09672 A54 2.18616 -0.00000 0.00002 0.00002 0.00004 2.18620 A55 2.12140 0.00000 0.00003 0.00001 0.00005 2.12144 A56 2.07944 -0.00000 -0.00002 -0.00000 -0.00002 2.07942 A57 2.08235 -0.00000 -0.00002 -0.00001 -0.00003 2.08232 A58 2.10427 0.00000 0.00001 0.00000 0.00001 2.10428 A59 2.10695 0.00000 0.00003 0.00002 0.00004 2.10699 A60 2.07190 -0.00000 -0.00003 -0.00002 -0.00005 2.07185 A61 2.08798 -0.00000 0.00001 0.00000 0.00001 2.08799 A62 2.10193 0.00000 -0.00000 -0.00000 -0.00001 2.10193 A63 2.09327 0.00000 -0.00000 -0.00000 -0.00000 2.09326 A64 2.09938 -0.00000 -0.00001 -0.00000 -0.00002 2.09936 A65 2.09101 -0.00000 0.00001 0.00000 0.00001 2.09102 A66 2.09279 0.00000 0.00001 0.00000 0.00001 2.09280 A67 2.08743 0.00000 0.00001 0.00000 0.00001 2.08743 A68 2.09289 -0.00000 -0.00000 0.00000 0.00000 2.09289 A69 2.10287 -0.00000 -0.00001 -0.00000 -0.00001 2.10286 A70 2.10496 0.00000 0.00001 0.00001 0.00002 2.10498 A71 2.07838 -0.00000 -0.00001 -0.00000 -0.00001 2.07837 A72 2.09984 0.00000 -0.00000 -0.00000 -0.00000 2.09983 A73 3.14131 0.00000 0.00002 -0.00000 0.00001 3.14133 A74 3.14132 0.00000 0.00026 -0.00016 0.00010 3.14142 D1 -0.00731 -0.00000 -0.00003 0.00002 -0.00001 -0.00732 D2 3.07759 -0.00000 -0.00002 0.00001 -0.00001 3.07758 D3 0.00021 0.00000 0.00005 -0.00003 0.00002 0.00024 D4 3.12538 0.00000 0.00016 0.00006 0.00022 3.12559 D5 -2.87978 -0.00000 -0.00057 0.00002 -0.00056 -2.88033 D6 -0.81699 0.00001 -0.00062 -0.00000 -0.00063 -0.81762 D7 1.28730 -0.00001 -0.00051 -0.00001 -0.00052 1.28679 D8 0.00371 -0.00000 -0.00045 0.00034 -0.00010 0.00361 D9 3.13639 0.00000 -0.00001 0.00003 0.00001 3.13640 D10 -0.01132 -0.00000 0.00027 -0.00024 0.00004 -0.01129 D11 3.12982 0.00000 0.00014 -0.00010 0.00004 3.12987 D12 -0.01207 -0.00000 -0.00022 0.00013 -0.00009 -0.01216 D13 -3.02654 -0.00000 -0.00019 0.00009 -0.00011 -3.02664 D14 0.00517 0.00000 0.00042 -0.00030 0.00012 0.00529 D15 -3.12768 -0.00000 -0.00000 0.00001 0.00001 -3.12767 D16 0.01552 0.00000 -0.00004 0.00008 0.00003 0.01556 D17 -3.12565 0.00000 0.00008 -0.00006 0.00003 -3.12562 D18 3.01684 0.00000 -0.00007 0.00012 0.00005 3.01690 D19 -0.12433 0.00000 0.00005 -0.00001 0.00004 -0.12428 D20 1.75015 0.00000 -0.00002 0.00001 -0.00001 1.75014 D21 -0.35957 0.00000 -0.00002 0.00000 -0.00002 -0.35959 D22 -2.44808 0.00000 -0.00005 0.00001 -0.00004 -2.44812 D23 -1.23766 0.00000 0.00001 -0.00004 -0.00003 -1.23768 D24 2.93581 -0.00000 0.00001 -0.00005 -0.00004 2.93577 D25 0.84730 -0.00000 -0.00002 -0.00004 -0.00006 0.84724 D26 0.01262 0.00000 -0.00000 -0.00000 -0.00000 0.01262 D27 -3.07508 0.00000 -0.00001 0.00001 -0.00000 -3.07508 D28 -0.01271 0.00000 0.00005 -0.00002 0.00002 -0.01269 D29 -3.13985 -0.00000 -0.00009 -0.00004 -0.00014 -3.13999 D30 1.20784 -0.00000 -0.00011 -0.00004 -0.00015 1.20769 D31 -0.88726 0.00000 -0.00009 0.00002 -0.00007 -0.88733 D32 -2.95051 0.00001 -0.00016 0.00001 -0.00015 -2.95066 D33 -2.99436 -0.00000 -0.00010 -0.00002 -0.00012 -2.99448 D34 1.19372 -0.00000 -0.00008 0.00004 -0.00004 1.19368 D35 -0.86953 0.00000 -0.00015 0.00003 -0.00012 -0.86965 D36 -0.89395 -0.00000 -0.00009 -0.00004 -0.00012 -0.89407 D37 -2.98905 -0.00000 -0.00007 0.00002 -0.00005 -2.98910 D38 1.23089 0.00000 -0.00014 0.00002 -0.00012 1.23077 D39 -0.08478 0.00000 -0.00007 0.00003 -0.00004 -0.08482 D40 -3.11884 0.00000 -0.00001 0.00001 -0.00000 -3.11885 D41 1.93163 -0.00001 -0.00014 0.00002 -0.00012 1.93151 D42 -1.10244 -0.00001 -0.00008 0.00000 -0.00008 -1.10251 D43 -2.24074 0.00001 -0.00014 0.00002 -0.00012 -2.24086 D44 1.00838 0.00000 -0.00008 -0.00000 -0.00008 1.00830 D45 0.13491 0.00000 0.00013 0.00022 0.00035 0.13527 D46 -3.00899 0.00000 0.00009 0.00017 0.00026 -3.00873 D47 -1.91192 0.00001 0.00021 0.00017 0.00039 -1.91153 D48 1.22736 0.00001 0.00017 0.00012 0.00029 1.22765 D49 2.28681 -0.00001 0.00021 0.00018 0.00039 2.28720 D50 -0.85709 -0.00001 0.00017 0.00012 0.00029 -0.85680 D51 -3.06399 -0.00000 0.00005 0.00002 0.00008 -3.06391 D52 0.00996 0.00000 0.00006 0.00002 0.00008 0.01004 D53 -0.02658 0.00000 -0.00000 0.00004 0.00004 -0.02654 D54 3.04737 0.00000 -0.00000 0.00004 0.00004 3.04741 D55 0.02297 -0.00000 -0.00002 -0.00016 -0.00018 0.02279 D56 3.11060 -0.00000 -0.00021 0.00005 -0.00016 3.11045 D57 -3.01204 -0.00000 0.00005 -0.00018 -0.00013 -3.01217 D58 0.07560 -0.00000 -0.00015 0.00003 -0.00011 0.07549 D59 3.13733 0.00000 -0.00006 0.00008 0.00002 3.13735 D60 -0.05381 -0.00000 0.00013 -0.00008 0.00005 -0.05375 D61 0.06103 0.00000 -0.00006 0.00008 0.00003 0.06106 D62 -3.13011 -0.00000 0.00013 -0.00008 0.00006 -3.13005 D63 -3.10518 -0.00000 0.00008 -0.00013 -0.00005 -3.10523 D64 0.08685 -0.00000 -0.00004 -0.00008 -0.00012 0.08673 D65 0.08662 0.00000 -0.00012 0.00003 -0.00008 0.08654 D66 -3.00453 0.00000 -0.00023 0.00009 -0.00015 -3.00468 D67 -0.03775 -0.00000 -0.00003 0.00004 0.00001 -0.03774 D68 3.05097 -0.00000 0.00009 -0.00001 0.00008 3.05105 D69 3.04341 0.00000 -0.00003 0.00014 0.00011 3.04352 D70 -0.04294 0.00000 0.00017 -0.00008 0.00009 -0.04286 D71 0.06835 0.00000 -0.00009 0.00001 -0.00008 0.06827 D72 -3.13451 0.00000 -0.00009 0.00001 -0.00008 -3.13459 D73 -3.07097 0.00000 -0.00005 0.00007 0.00001 -3.07096 D74 0.00936 0.00000 -0.00005 0.00006 0.00001 0.00937 D75 0.00703 -0.00000 -0.00007 0.00004 -0.00003 0.00700 D76 3.13332 -0.00000 0.00007 0.00006 0.00013 3.13345 D77 -3.11663 -0.00000 -0.00018 -0.00006 -0.00024 -3.11688 D78 0.00965 0.00000 -0.00004 -0.00004 -0.00007 0.00958 D79 -2.98184 -0.00000 -0.00162 -0.00076 -0.00238 -2.98422 D80 0.15731 -0.00000 -0.00162 -0.00075 -0.00236 0.15494 D81 0.17584 -0.00000 -0.00178 -0.00078 -0.00256 0.17328 D82 -2.96819 -0.00000 -0.00177 -0.00077 -0.00254 -2.97073 D83 -3.13894 -0.00000 -0.00004 -0.00001 -0.00006 -3.13899 D84 0.01569 -0.00000 -0.00017 -0.00007 -0.00023 0.01545 D85 0.00510 0.00000 -0.00005 -0.00003 -0.00007 0.00503 D86 -3.12346 -0.00000 -0.00017 -0.00008 -0.00025 -3.12371 D87 3.13916 0.00000 0.00005 0.00002 0.00006 3.13923 D88 -0.00030 0.00000 0.00002 0.00000 0.00002 -0.00028 D89 -0.00482 -0.00000 0.00005 0.00003 0.00008 -0.00474 D90 3.13890 0.00000 0.00002 0.00001 0.00004 3.13894 D91 -0.00187 0.00000 0.00001 0.00001 0.00001 -0.00186 D92 -3.13903 -0.00000 -0.00003 -0.00001 -0.00004 -3.13908 D93 3.12695 0.00000 0.00013 0.00006 0.00019 3.12714 D94 -0.01021 0.00000 0.00009 0.00004 0.00013 -0.01008 D95 -0.00171 -0.00000 0.00003 0.00002 0.00005 -0.00167 D96 -3.14131 -0.00000 0.00001 0.00002 0.00003 -3.14128 D97 3.13548 0.00000 0.00007 0.00003 0.00010 3.13558 D98 -0.00412 -0.00000 0.00005 0.00003 0.00008 -0.00404 D99 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00195 D100 -3.14134 0.00000 -0.00000 -0.00000 -0.00001 -3.14135 D101 3.14159 0.00000 -0.00000 -0.00001 -0.00002 3.14157 D102 -0.00174 0.00000 0.00002 -0.00000 0.00001 -0.00173 D103 0.00130 -0.00000 -0.00002 -0.00001 -0.00003 0.00128 D104 3.14074 -0.00000 0.00001 0.00001 0.00002 3.14076 D105 -3.13854 -0.00000 -0.00004 -0.00002 -0.00006 -3.13860 D106 0.00090 -0.00000 -0.00001 -0.00000 -0.00001 0.00088 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.008040 0.000006 NO RMS Displacement 0.001365 0.000004 NO Predicted change in Energy=-2.162337D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179873 5.330656 7.762323 2 9 0 -0.082597 7.407823 1.268193 3 9 0 2.980252 10.137272 4.856371 4 8 0 2.682343 5.905369 5.076360 5 1 0 1.732463 5.733748 5.019101 6 7 0 4.839441 6.196100 1.555287 7 7 0 4.818265 8.208881 2.589731 8 7 0 4.678180 7.209202 3.488383 9 7 0 1.867992 7.712308 8.779934 10 7 0 -0.064359 9.159299 15.985479 11 6 0 4.914566 7.549416 1.450122 12 6 0 4.681611 6.021260 2.854114 13 6 0 4.397038 7.493829 4.870195 14 6 0 2.890454 7.298010 5.172145 15 6 0 2.048698 8.087797 4.118197 16 6 0 1.300875 7.385372 3.169783 17 6 0 0.632167 8.095812 2.181470 18 6 0 0.637418 9.494291 2.150637 19 6 0 1.413543 10.170991 3.071678 20 6 0 2.120431 9.477498 4.015464 21 6 0 2.531027 7.827791 6.501132 22 6 0 2.182643 7.103642 7.626694 23 6 0 1.761513 5.489290 9.390168 24 6 0 1.640990 6.835064 9.766385 25 6 0 1.279651 7.311555 11.108638 26 6 0 1.217686 6.439474 12.204617 27 6 0 0.871387 6.910628 13.462026 28 6 0 0.583305 8.271323 13.637240 29 6 0 0.646280 9.153486 12.548746 30 6 0 0.993096 8.671837 11.296453 31 6 0 0.226192 8.761211 14.932235 32 1 0 5.051728 8.063973 0.508904 33 1 0 4.567552 5.083498 3.376776 34 1 0 1.274498 6.302510 3.142035 35 1 0 -0.007811 10.000279 1.432284 36 1 0 2.538140 8.905186 6.626213 37 1 0 1.605120 4.612033 10.004247 38 1 0 1.450899 5.386134 12.088734 39 1 0 0.826378 6.234259 14.309091 40 1 0 0.422319 10.205573 12.691232 41 1 0 1.044570 9.343706 10.446501 42 1 0 4.693689 8.522250 5.063861 43 1 0 4.965496 6.816364 5.511820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.183809 0.000000 3 F 5.673510 5.450317 0.000000 4 O 2.792341 4.940081 4.248075 0.000000 5 H 2.808545 4.490689 4.579790 0.966956 0.000000 6 N 6.808053 5.077121 5.466861 4.139511 4.676012 7 N 6.480817 5.138736 3.497805 4.006451 4.642229 8 N 5.295001 5.256776 3.650746 2.864441 3.632811 9 N 2.608652 7.766837 4.744673 4.200554 4.251697 10 N 9.344269 14.821150 11.579427 11.710734 11.628603 11 C 7.228093 5.002478 4.694795 4.564572 5.114689 12 C 5.552129 5.209164 4.883156 2.991468 3.669783 13 C 4.237870 5.748822 2.999211 2.346463 3.196876 14 C 3.329328 4.908354 2.858179 1.411359 1.952250 15 C 4.571508 3.623163 2.369185 2.466288 2.540311 16 C 5.107437 2.351712 3.638384 2.780988 2.516765 17 C 6.417741 1.348440 4.103189 4.169131 3.852552 18 C 7.155839 2.377074 3.636384 5.061811 4.854780 19 C 6.783675 3.622995 2.375046 4.880997 4.856263 20 C 5.589166 4.084653 1.371757 3.768467 3.895314 21 C 2.819502 5.864389 2.870670 2.397619 2.686845 22 C 1.778167 6.756802 4.184947 2.861775 2.979733 23 C 1.688215 8.546812 6.606389 4.430574 4.377994 24 C 2.563182 8.690114 6.066831 4.893371 4.874215 25 C 3.991513 9.934754 7.068773 6.350848 6.306898 26 C 4.678596 11.055940 8.412911 7.296748 7.238417 27 C 6.057644 12.241195 9.429520 8.637679 8.567933 28 C 6.761006 12.417020 9.291436 9.126464 9.057161 29 C 6.314727 11.438071 8.098635 8.398354 8.340860 30 C 5.006196 10.164686 6.897169 7.014018 6.970235 31 C 8.184938 13.734375 10.535721 10.551150 10.473996 32 H 8.266236 5.231477 5.243096 5.579894 6.065422 33 H 4.999511 5.610035 5.499941 2.667971 3.340327 34 H 4.807418 2.564119 4.533646 2.425152 2.014101 35 H 8.164602 2.598720 4.546609 6.106104 5.839272 36 H 3.767806 6.149694 2.201326 3.379606 3.645537 37 H 2.423424 9.326493 7.675929 5.207417 5.111374 38 H 4.387746 11.114088 8.787452 7.138589 7.083772 39 H 6.746008 13.125110 10.451153 9.423168 9.347482 40 H 7.151780 11.771498 8.242131 9.032482 8.976374 41 H 4.959666 9.447724 5.968766 6.583530 6.554514 42 H 4.877216 6.201771 2.363729 3.300566 4.067752 43 H 3.877085 6.621287 3.924186 2.496463 3.444899 6 7 8 9 10 6 N 0.000000 7 N 2.263141 0.000000 8 N 2.188433 1.351501 0.000000 9 N 7.957633 6.875268 6.012553 0.000000 10 N 15.526050 14.289484 13.508218 7.599186 0.000000 11 C 1.359473 1.320181 2.079935 7.939414 15.448560 12 C 1.320012 2.207772 1.346668 6.774322 14.310984 13 C 3.587260 2.426777 1.438561 4.661531 12.092451 14 C 4.253753 3.348881 2.457419 3.772693 11.363252 15 C 4.235005 3.165655 2.843021 4.680325 12.101467 16 C 4.067236 3.658778 3.396870 5.648212 13.009717 17 C 4.658559 4.207479 4.343308 6.724141 13.862425 18 C 5.374896 4.395972 4.831040 6.974048 13.856679 19 C 5.462232 3.959077 4.427606 6.231840 13.037406 20 C 4.920676 3.304604 3.459054 5.087219 12.171927 21 C 5.696716 4.547059 3.750943 2.376108 9.922791 22 C 6.689109 5.791291 4.833680 1.341433 8.896293 23 C 8.447401 7.936362 6.804125 2.307711 7.765365 24 C 8.835185 7.967861 6.984112 1.339467 6.854736 25 C 10.255869 9.268158 8.344385 2.435078 5.385545 26 C 11.250981 10.418301 9.409583 3.710991 4.830735 27 C 12.570856 11.639162 10.679625 4.853648 3.507129 28 C 12.976703 11.831578 10.995245 5.055327 2.592720 29 C 12.131976 10.838806 10.105772 4.215865 3.509441 30 C 10.761689 9.521200 8.757003 2.831785 4.831438 31 C 14.380702 13.180652 12.377022 6.453411 1.162848 32 H 2.151495 2.098892 3.122093 8.869599 16.337027 33 H 2.151658 3.232695 2.131505 6.587289 14.037312 34 H 3.903577 4.061721 3.539365 5.841719 13.225273 35 H 6.163015 5.276344 5.828907 7.920947 14.577582 36 H 6.192690 4.687962 4.159580 2.551583 9.717687 37 H 9.184499 8.845149 7.658033 3.343613 7.696747 38 H 11.094673 10.466046 9.365093 4.066105 5.631820 39 H 13.370327 12.537053 11.527126 5.817316 3.487054 40 H 12.633135 11.196045 10.572749 4.858456 3.490503 41 H 10.166717 8.789620 8.134779 2.473242 5.651903 42 H 4.212162 2.497006 2.050968 4.738119 11.930070 43 H 4.006840 3.240275 2.081147 4.591059 11.852692 11 12 13 14 15 11 C 0.000000 12 C 2.088235 0.000000 13 C 3.459455 2.512772 0.000000 14 C 4.244254 3.195560 1.548972 0.000000 15 C 3.952427 3.577809 2.536336 1.563049 0.000000 16 C 4.005360 3.659211 3.534033 2.558094 1.397186 17 C 4.378625 4.599372 4.665392 3.831513 2.399487 18 C 4.750500 5.377018 5.052978 4.362262 2.800219 19 C 4.664683 5.286575 4.393530 3.853213 2.416262 20 C 4.255075 4.455778 3.138223 2.584765 1.395337 21 C 5.592088 4.603184 2.500696 1.475148 2.445123 22 C 6.768468 5.494898 3.557257 2.561949 3.646375 23 C 8.788071 7.178438 5.603064 4.726277 5.884590 24 C 8.965871 7.595206 5.657071 4.783568 5.799793 25 C 10.322602 9.020829 6.976352 6.151163 7.075327 26 C 11.426201 9.980260 8.063107 7.279485 8.294441 27 C 12.690200 11.306484 9.305369 8.541008 9.490992 28 C 12.954027 11.753072 9.592191 8.827689 9.632925 29 C 11.998781 10.958130 8.705331 7.930532 8.612585 30 C 10.657766 9.586646 7.366907 6.557020 7.278925 31 C 14.325385 13.162032 10.965713 10.222455 10.987194 32 H 1.081422 3.132040 4.446858 5.196501 4.695290 33 H 3.148519 1.079621 2.840610 3.307578 3.990005 34 H 4.203266 3.430805 3.762451 2.779152 2.177047 35 H 5.498803 6.312280 6.124069 5.448739 3.885993 36 H 5.854693 5.209628 2.920793 2.195780 2.682875 37 H 9.630873 7.910444 6.515984 5.675893 6.850058 38 H 11.395475 9.804035 8.076473 7.318934 8.437169 39 H 13.557139 12.088205 10.170000 9.427394 10.429957 40 H 12.393466 11.507342 9.182623 8.431030 8.979254 41 H 9.956464 9.050472 6.764338 5.950713 6.529396 42 H 3.748907 3.337376 1.087731 2.182234 2.842359 43 H 4.127633 2.788581 1.092605 2.157119 3.473678 16 17 18 19 20 16 C 0.000000 17 C 1.388763 0.000000 18 C 2.434415 1.398828 0.000000 19 C 2.789623 2.389433 1.381524 0.000000 20 C 2.400800 2.736334 2.382685 1.367975 0.000000 21 C 3.578672 4.726203 5.028895 4.301222 3.011423 22 C 4.552026 5.747943 6.171719 5.545116 4.322042 23 C 6.519241 7.748207 8.349516 7.871640 6.702393 24 C 6.628248 7.754880 8.128854 7.483264 6.347079 25 C 7.939226 8.984911 9.242433 8.531531 7.464002 26 C 9.084595 10.175941 10.523836 9.867784 8.781046 27 C 10.312133 11.345168 11.605066 10.903358 9.868458 28 C 10.529362 11.457219 11.551650 10.767039 9.818156 29 C 9.566591 10.421098 10.403696 9.562364 8.665737 30 C 8.233619 9.140295 9.189607 8.370851 7.411665 31 C 11.891305 12.774568 12.809205 12.002920 11.103022 32 H 4.648621 4.725570 4.922116 4.923792 4.783985 33 H 4.001580 5.098044 6.033611 5.993617 5.069867 34 H 1.083539 2.133356 3.402383 3.871619 3.399858 35 H 3.401368 2.144258 1.090126 2.176465 3.387555 36 H 3.973357 4.903424 4.898016 3.937219 2.705186 37 H 7.381996 8.618538 9.297961 8.888151 7.733293 38 H 9.141507 10.303717 10.784455 10.208014 9.075529 39 H 11.208675 12.271198 12.589341 11.921496 10.869772 40 H 9.969121 10.721484 10.566755 9.670549 8.870323 41 H 7.539986 8.368874 8.307214 7.430245 6.521780 42 H 4.048606 4.998599 5.087738 4.176901 2.938246 43 H 4.386154 5.613017 6.099271 5.461153 4.173141 21 22 23 24 25 21 C 0.000000 22 C 1.382987 0.000000 23 C 3.795691 2.427617 0.000000 24 C 3.526975 2.223466 1.402559 0.000000 25 C 4.802244 3.603131 2.550682 1.469439 0.000000 26 C 6.015150 4.725425 3.019887 2.506123 1.401976 27 C 7.214543 5.983958 4.403697 3.775680 2.421954 28 C 7.410423 6.328351 5.212053 4.262048 2.792827 29 C 6.471736 5.548772 4.964543 3.755803 2.422350 30 C 5.106148 4.164300 3.788534 2.476814 1.402767 31 C 8.790167 7.742491 6.616432 5.691897 4.222698 32 H 6.505115 7.734133 9.814854 9.942048 11.276039 33 H 4.630353 5.275468 6.648263 7.242917 8.692307 34 H 3.897292 4.645289 6.319627 6.655821 8.030253 35 H 6.071130 7.180481 9.317051 9.066111 10.125147 36 H 1.084655 2.091149 4.462168 3.866648 4.920934 37 H 4.844607 3.492049 1.082189 2.236008 2.934796 38 H 6.192711 4.836847 2.718342 2.743873 2.167294 39 H 8.149196 6.873843 5.062140 4.654110 3.407188 40 H 6.958292 6.194374 5.910481 4.626037 3.408073 41 H 4.480345 3.776825 4.060340 2.666750 2.150192 42 H 2.687959 3.858226 6.042635 5.854853 7.047039 43 H 2.815735 3.507063 5.202713 5.399446 6.719750 26 27 28 29 30 26 C 0.000000 27 C 1.386717 0.000000 28 C 2.410501 1.401850 0.000000 29 C 2.794779 2.432112 1.402497 0.000000 30 C 2.420465 2.793990 2.409901 1.385823 0.000000 31 C 3.716641 2.449990 1.429871 2.451810 3.716859 32 H 12.414854 13.659752 13.869499 12.866732 11.541802 33 H 9.538922 10.895517 11.459213 10.773402 9.400754 34 H 9.063795 10.345749 10.700622 9.849311 8.496319 35 H 11.411587 12.451249 12.340974 11.167838 10.003419 36 H 6.240347 7.313321 7.306002 6.222313 4.924709 37 H 2.886395 4.216413 5.256724 5.293264 4.304228 38 H 1.085054 2.132099 3.387463 3.879686 3.410739 39 H 2.150360 1.084905 2.158726 3.413669 3.878862 40 H 3.879807 3.413569 2.159206 1.085057 2.150242 41 H 3.399339 3.878563 3.397585 2.148081 1.084654 42 H 8.210417 9.366776 9.511101 8.532495 7.249963 43 H 7.679952 8.942952 9.345745 8.581147 7.258424 31 32 33 34 35 31 C 0.000000 32 H 15.225125 0.000000 33 H 12.880279 4.164415 0.000000 34 H 12.089374 4.929868 3.519275 0.000000 35 H 13.558713 5.495529 6.992119 4.270955 0.000000 36 H 8.622983 6.666876 5.411344 4.528820 5.887103 37 H 6.588034 10.675043 7.274727 7.075096 10.252477 38 H 4.580016 12.418908 9.257609 8.995237 11.703764 39 H 2.670958 14.548079 11.611896 11.176253 13.442133 40 H 2.673339 13.207081 11.409543 10.351197 11.269031 41 H 4.596831 10.791240 8.974507 7.915615 9.099159 42 H 10.835148 4.591933 3.832386 4.506832 6.121848 43 H 10.723229 5.156853 2.778416 4.416265 7.177305 36 37 38 39 40 36 H 0.000000 37 H 5.541914 0.000000 38 H 6.588244 2.228924 0.000000 39 H 8.312076 4.665806 2.457505 0.000000 40 H 6.553790 6.317167 4.964673 4.307211 0.000000 41 H 4.125246 4.785241 4.303999 4.963454 2.483713 42 H 2.689605 7.016870 8.348638 10.279362 8.902525 43 H 3.390738 6.027695 7.593007 9.739771 9.147194 41 42 43 41 H 0.000000 42 H 6.554667 0.000000 43 H 6.790596 1.784542 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397973 0.0578435 0.0550020 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4995772222 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4547708457 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.001946 -0.001042 0.000505 Rot= 1.000000 0.000017 -0.000008 -0.000075 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3295 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2764 94. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682298 A.U. after 8 cycles NFock= 8 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 -0.000000808 -0.000013563 0.000002028 2 9 0.000001635 0.000001741 0.000004414 3 9 0.000011170 0.000008028 0.000012446 4 8 -0.000011227 -0.000017544 -0.000004801 5 1 0.000011310 0.000001567 -0.000001270 6 7 0.000011864 -0.000001692 0.000002720 7 7 0.000014327 -0.000001339 0.000001260 8 7 -0.000017858 0.000001384 -0.000003026 9 7 -0.000001081 -0.000003826 -0.000012584 10 7 -0.000002099 0.000000418 0.000005096 11 6 -0.000015374 0.000003400 -0.000004233 12 6 0.000003867 0.000000235 -0.000006515 13 6 -0.000005323 -0.000007221 0.000003238 14 6 0.000027481 0.000024228 -0.000006317 15 6 0.000002570 -0.000010836 0.000017628 16 6 -0.000002493 0.000011267 -0.000002500 17 6 -0.000004453 -0.000018325 -0.000010804 18 6 0.000001388 0.000012425 0.000002221 19 6 0.000009972 -0.000002268 0.000010125 20 6 -0.000024874 -0.000000654 -0.000022696 21 6 -0.000009640 0.000006469 -0.000005047 22 6 -0.000002965 0.000018281 0.000004734 23 6 0.000004904 0.000004997 0.000001664 24 6 -0.000003519 -0.000007273 0.000007793 25 6 -0.000000496 -0.000003025 0.000002598 26 6 0.000000411 -0.000002217 -0.000003098 27 6 0.000000031 -0.000002001 0.000004939 28 6 -0.000002334 -0.000000254 0.000005905 29 6 -0.000000336 0.000002422 -0.000002281 30 6 0.000003114 0.000000642 0.000001641 31 6 0.000005887 -0.000003823 -0.000008296 32 1 -0.000001075 0.000000981 0.000000665 33 1 -0.000001994 0.000004120 0.000000259 34 1 -0.000001495 0.000000432 0.000002535 35 1 -0.000002977 -0.000003578 0.000001773 36 1 0.000001916 -0.000000090 -0.000002183 37 1 0.000001253 0.000000309 -0.000000340 38 1 -0.000000693 0.000001708 0.000001272 39 1 0.000000912 0.000000347 -0.000001085 40 1 0.000000780 -0.000002078 0.000000168 41 1 -0.000000119 -0.000001278 0.000000525 42 1 0.000000650 -0.000004476 -0.000003055 43 1 -0.000002209 0.000001959 0.000002483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027481 RMS 0.000007604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018646 RMS 0.000004051 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.13D-08 DEPred=-2.16D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 5.17D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00049 0.00537 0.00688 0.01075 0.01188 Eigenvalues --- 0.01303 0.01501 0.01580 0.01679 0.01793 Eigenvalues --- 0.01819 0.01838 0.02015 0.02050 0.02061 Eigenvalues --- 0.02084 0.02120 0.02124 0.02130 0.02148 Eigenvalues --- 0.02166 0.02166 0.02184 0.02195 0.02200 Eigenvalues --- 0.02247 0.02282 0.02344 0.02406 0.02460 Eigenvalues --- 0.02504 0.02547 0.02575 0.03706 0.05520 Eigenvalues --- 0.05560 0.06303 0.06564 0.07205 0.07883 Eigenvalues --- 0.08381 0.08603 0.09360 0.12575 0.13140 Eigenvalues --- 0.15740 0.15827 0.15955 0.16000 0.16001 Eigenvalues --- 0.16003 0.16007 0.16015 0.16101 0.16186 Eigenvalues --- 0.16293 0.17207 0.20471 0.22043 0.22455 Eigenvalues --- 0.22954 0.23161 0.23658 0.23728 0.23938 Eigenvalues --- 0.24099 0.24260 0.24845 0.24976 0.24983 Eigenvalues --- 0.25094 0.25152 0.25532 0.25893 0.26770 Eigenvalues --- 0.28000 0.28872 0.32661 0.33333 0.34311 Eigenvalues --- 0.34416 0.34901 0.35160 0.35272 0.35307 Eigenvalues --- 0.35327 0.35382 0.35450 0.35568 0.35732 Eigenvalues --- 0.35882 0.36009 0.36304 0.38452 0.39910 Eigenvalues --- 0.40479 0.41190 0.41560 0.42335 0.42538 Eigenvalues --- 0.43443 0.44529 0.44905 0.45411 0.45694 Eigenvalues --- 0.46430 0.46576 0.46717 0.47383 0.48170 Eigenvalues --- 0.49102 0.50888 0.51732 0.52228 0.53257 Eigenvalues --- 0.54059 0.54168 0.55485 0.56554 0.59728 Eigenvalues --- 0.60254 0.66592 1.26454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.84655463D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.28044 -1.28044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00180518 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36025 0.00001 0.00001 0.00002 0.00003 3.36028 R2 3.19026 0.00000 0.00001 -0.00000 0.00000 3.19027 R3 2.54818 -0.00000 0.00001 -0.00001 -0.00000 2.54818 R4 2.59225 0.00002 0.00003 0.00001 0.00004 2.59229 R5 1.82728 -0.00001 0.00000 -0.00001 -0.00001 1.82727 R6 2.66708 0.00002 -0.00003 0.00004 0.00001 2.66709 R7 2.56903 0.00000 -0.00000 0.00000 0.00000 2.56903 R8 2.49446 -0.00000 -0.00001 0.00000 -0.00001 2.49445 R9 2.55397 0.00000 -0.00001 0.00000 -0.00000 2.55397 R10 2.49478 0.00000 0.00000 -0.00000 -0.00000 2.49478 R11 2.54483 0.00000 0.00001 -0.00000 0.00001 2.54484 R12 2.71849 0.00001 -0.00002 0.00001 -0.00001 2.71848 R13 2.53494 -0.00000 -0.00002 0.00000 -0.00002 2.53492 R14 2.53123 0.00001 0.00000 0.00001 0.00001 2.53124 R15 2.19746 0.00001 0.00000 0.00000 0.00000 2.19747 R16 2.04359 -0.00000 -0.00000 -0.00000 -0.00000 2.04359 R17 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R18 2.92713 -0.00001 0.00003 -0.00002 0.00001 2.92714 R19 2.05551 -0.00000 -0.00000 -0.00000 -0.00001 2.05551 R20 2.06472 -0.00000 -0.00000 0.00000 -0.00000 2.06472 R21 2.95374 -0.00001 0.00007 -0.00005 0.00002 2.95375 R22 2.78763 0.00001 0.00002 0.00000 0.00002 2.78765 R23 2.64030 -0.00000 -0.00000 0.00000 -0.00000 2.64030 R24 2.63681 0.00000 -0.00003 0.00001 -0.00002 2.63679 R25 2.62438 -0.00000 -0.00000 0.00000 -0.00000 2.62438 R26 2.04759 -0.00000 -0.00001 0.00000 -0.00001 2.04758 R27 2.64340 0.00001 0.00000 0.00001 0.00001 2.64341 R28 2.61070 0.00000 -0.00000 0.00000 0.00000 2.61070 R29 2.06004 -0.00000 -0.00001 -0.00000 -0.00001 2.06003 R30 2.58510 -0.00001 -0.00000 -0.00001 -0.00001 2.58508 R31 2.61347 0.00001 0.00001 0.00000 0.00001 2.61348 R32 2.04970 -0.00000 -0.00001 0.00000 -0.00001 2.04969 R33 2.65045 -0.00000 -0.00000 0.00000 0.00000 2.65045 R34 2.04504 -0.00000 -0.00001 0.00000 -0.00001 2.04503 R35 2.77684 0.00000 0.00002 0.00001 0.00003 2.77687 R36 2.64935 0.00000 0.00001 0.00000 0.00001 2.64936 R37 2.65085 0.00000 0.00002 0.00000 0.00002 2.65086 R38 2.62052 0.00000 -0.00001 0.00000 -0.00001 2.62051 R39 2.05046 -0.00000 -0.00001 -0.00000 -0.00001 2.05045 R40 2.64911 0.00000 0.00001 -0.00000 0.00000 2.64912 R41 2.05017 -0.00000 -0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 0.00000 -0.00000 0.00000 -0.00000 2.65033 R43 2.70207 -0.00000 -0.00001 -0.00000 -0.00001 2.70205 R44 2.61883 -0.00000 -0.00001 -0.00000 -0.00001 2.61882 R45 2.05046 -0.00000 0.00000 -0.00000 -0.00000 2.05046 R46 2.04970 -0.00000 -0.00001 -0.00000 -0.00001 2.04969 A1 1.55104 0.00000 -0.00001 0.00000 -0.00001 1.55103 A2 1.90075 0.00000 0.00000 -0.00001 -0.00001 1.90074 A3 1.78706 -0.00000 0.00000 0.00000 0.00001 1.78706 A4 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A5 1.91671 -0.00000 -0.00000 0.00000 -0.00000 1.91671 A6 2.10901 -0.00000 0.00000 -0.00000 0.00000 2.10901 A7 2.24906 0.00001 0.00000 0.00002 0.00002 2.24908 A8 1.95597 0.00001 0.00002 0.00002 0.00004 1.95601 A9 2.01137 -0.00000 -0.00000 -0.00000 -0.00001 2.01136 A10 2.15076 0.00000 0.00001 -0.00000 0.00001 2.15078 A11 2.12102 0.00000 -0.00001 0.00000 -0.00001 2.12101 A12 1.92505 0.00000 -0.00000 -0.00000 -0.00000 1.92505 A13 2.21934 0.00000 -0.00001 0.00001 0.00000 2.21935 A14 2.13879 -0.00000 0.00001 -0.00001 -0.00000 2.13879 A15 1.93084 0.00000 0.00001 0.00001 0.00002 1.93086 A16 1.88051 -0.00000 0.00003 -0.00003 -0.00000 1.88051 A17 1.91741 0.00000 -0.00002 0.00003 0.00001 1.91743 A18 1.92845 0.00000 -0.00001 -0.00001 -0.00001 1.92844 A19 1.88934 -0.00000 -0.00003 0.00001 -0.00003 1.88931 A20 1.91749 0.00000 0.00002 -0.00001 0.00001 1.91750 A21 1.82857 -0.00001 -0.00003 -0.00001 -0.00004 1.82853 A22 1.95348 0.00000 -0.00005 0.00004 -0.00002 1.95347 A23 1.96015 0.00001 0.00004 -0.00003 0.00001 1.96016 A24 1.90549 0.00001 -0.00004 0.00003 -0.00001 1.90547 A25 1.94680 0.00001 -0.00004 0.00003 -0.00002 1.94678 A26 1.87004 -0.00002 0.00012 -0.00005 0.00007 1.87011 A27 2.08509 0.00000 -0.00009 0.00006 -0.00004 2.08506 A28 2.12375 0.00000 0.00005 -0.00003 0.00002 2.12377 A29 2.06946 -0.00000 0.00004 -0.00002 0.00001 2.06947 A30 2.07557 0.00001 -0.00001 0.00002 0.00001 2.07557 A31 2.13275 -0.00000 -0.00007 0.00001 -0.00005 2.13270 A32 2.07293 -0.00000 0.00008 -0.00003 0.00005 2.07298 A33 2.06715 0.00000 0.00001 -0.00000 0.00001 2.06716 A34 2.09110 0.00000 -0.00002 0.00001 -0.00001 2.09110 A35 2.12388 -0.00001 0.00001 -0.00001 -0.00001 2.12388 A36 2.06816 0.00000 -0.00002 0.00000 -0.00001 2.06815 A37 2.06729 -0.00000 0.00001 -0.00001 -0.00000 2.06729 A38 2.14657 0.00000 0.00001 0.00001 0.00001 2.14658 A39 2.09664 -0.00000 0.00003 -0.00001 0.00002 2.09666 A40 2.05569 -0.00000 0.00004 -0.00003 0.00001 2.05571 A41 2.09786 -0.00000 -0.00001 0.00001 -0.00001 2.09785 A42 2.12837 0.00000 -0.00003 0.00002 -0.00001 2.12836 A43 2.22251 0.00001 -0.00005 0.00001 -0.00004 2.22247 A44 2.04770 -0.00001 0.00002 -0.00001 0.00001 2.04771 A45 2.01297 -0.00000 0.00003 0.00000 0.00003 2.01300 A46 1.96761 -0.00001 -0.00000 -0.00002 -0.00002 1.96759 A47 2.19513 0.00000 -0.00001 -0.00000 -0.00002 2.19511 A48 2.11904 0.00000 0.00002 0.00002 0.00004 2.11907 A49 1.94991 0.00000 0.00001 0.00001 0.00002 1.94994 A50 2.10225 -0.00000 -0.00007 0.00000 -0.00007 2.10218 A51 2.23088 -0.00000 0.00006 -0.00001 0.00005 2.23093 A52 2.00017 -0.00000 -0.00002 -0.00001 -0.00004 2.00013 A53 2.09672 0.00000 -0.00003 0.00001 -0.00002 2.09670 A54 2.18620 0.00000 0.00005 0.00000 0.00006 2.18626 A55 2.12144 0.00000 0.00006 0.00000 0.00007 2.12151 A56 2.07942 -0.00000 -0.00002 -0.00000 -0.00002 2.07940 A57 2.08232 -0.00000 -0.00004 -0.00000 -0.00004 2.08227 A58 2.10428 0.00000 0.00002 0.00000 0.00002 2.10430 A59 2.10699 0.00000 0.00005 0.00000 0.00006 2.10705 A60 2.07185 -0.00000 -0.00007 -0.00001 -0.00008 2.07177 A61 2.08799 -0.00000 0.00001 -0.00000 0.00001 2.08800 A62 2.10193 0.00000 -0.00001 0.00000 -0.00001 2.10192 A63 2.09326 0.00000 -0.00001 0.00000 -0.00001 2.09326 A64 2.09936 -0.00000 -0.00002 0.00000 -0.00002 2.09934 A65 2.09102 -0.00000 0.00001 -0.00000 0.00001 2.09103 A66 2.09280 0.00000 0.00001 0.00000 0.00002 2.09282 A67 2.08743 0.00000 0.00001 -0.00000 0.00001 2.08744 A68 2.09289 0.00000 0.00000 0.00000 0.00000 2.09289 A69 2.10286 -0.00000 -0.00001 0.00000 -0.00001 2.10285 A70 2.10498 0.00000 0.00002 0.00000 0.00003 2.10501 A71 2.07837 -0.00000 -0.00002 -0.00000 -0.00002 2.07835 A72 2.09983 -0.00000 -0.00001 -0.00000 -0.00001 2.09983 A73 3.14133 -0.00000 0.00002 -0.00002 0.00000 3.14133 A74 3.14142 -0.00000 0.00013 -0.00010 0.00003 3.14145 D1 -0.00732 -0.00000 -0.00002 -0.00007 -0.00009 -0.00741 D2 3.07758 -0.00000 -0.00002 -0.00004 -0.00006 3.07752 D3 0.00024 0.00000 0.00003 0.00008 0.00011 0.00034 D4 3.12559 0.00000 0.00028 0.00003 0.00031 3.12590 D5 -2.88033 0.00000 -0.00071 0.00018 -0.00053 -2.88086 D6 -0.81762 0.00001 -0.00081 0.00022 -0.00058 -0.81820 D7 1.28679 -0.00001 -0.00066 0.00017 -0.00049 1.28630 D8 0.00361 0.00001 -0.00013 0.00010 -0.00003 0.00358 D9 3.13640 0.00000 0.00002 -0.00004 -0.00002 3.13639 D10 -0.01129 -0.00000 0.00005 0.00002 0.00007 -0.01122 D11 3.12987 -0.00000 0.00006 -0.00006 -0.00000 3.12987 D12 -0.01216 0.00000 -0.00012 0.00019 0.00007 -0.01210 D13 -3.02664 0.00000 -0.00014 0.00007 -0.00007 -3.02671 D14 0.00529 -0.00001 0.00016 -0.00018 -0.00003 0.00526 D15 -3.12767 -0.00000 0.00001 -0.00004 -0.00004 -3.12771 D16 0.01556 -0.00000 0.00004 -0.00014 -0.00009 0.01546 D17 -3.12562 -0.00000 0.00004 -0.00006 -0.00002 -3.12565 D18 3.01690 0.00000 0.00007 -0.00001 0.00006 3.01695 D19 -0.12428 0.00000 0.00006 0.00007 0.00013 -0.12416 D20 1.75014 0.00000 -0.00001 0.00006 0.00005 1.75019 D21 -0.35959 0.00000 -0.00003 0.00008 0.00006 -0.35954 D22 -2.44812 0.00000 -0.00006 0.00009 0.00004 -2.44809 D23 -1.23768 -0.00000 -0.00003 -0.00008 -0.00011 -1.23780 D24 2.93577 -0.00000 -0.00005 -0.00006 -0.00011 2.93566 D25 0.84724 -0.00000 -0.00008 -0.00005 -0.00013 0.84711 D26 0.01262 0.00000 -0.00001 0.00005 0.00004 0.01266 D27 -3.07508 0.00000 -0.00000 0.00002 0.00002 -3.07507 D28 -0.01269 0.00000 0.00003 0.00001 0.00004 -0.01264 D29 -3.13999 -0.00000 -0.00017 -0.00002 -0.00019 -3.14018 D30 1.20769 0.00000 -0.00019 0.00016 -0.00003 1.20767 D31 -0.88733 -0.00000 -0.00009 0.00012 0.00002 -0.88731 D32 -2.95066 0.00001 -0.00019 0.00014 -0.00005 -2.95071 D33 -2.99448 -0.00000 -0.00016 0.00013 -0.00003 -2.99451 D34 1.19368 -0.00000 -0.00006 0.00008 0.00003 1.19370 D35 -0.86965 0.00000 -0.00015 0.00010 -0.00005 -0.86969 D36 -0.89407 -0.00000 -0.00016 0.00012 -0.00004 -0.89411 D37 -2.98910 -0.00000 -0.00006 0.00007 0.00001 -2.98909 D38 1.23077 0.00000 -0.00015 0.00009 -0.00006 1.23070 D39 -0.08482 0.00000 -0.00005 0.00001 -0.00005 -0.08487 D40 -3.11885 0.00000 -0.00000 -0.00001 -0.00002 -3.11887 D41 1.93151 -0.00000 -0.00015 0.00003 -0.00012 1.93139 D42 -1.10251 -0.00000 -0.00010 0.00001 -0.00009 -1.10260 D43 -2.24086 0.00000 -0.00015 0.00005 -0.00010 -2.24096 D44 1.00830 0.00000 -0.00010 0.00003 -0.00007 1.00823 D45 0.13527 0.00000 0.00045 -0.00014 0.00031 0.13558 D46 -3.00873 0.00000 0.00033 -0.00010 0.00023 -3.00851 D47 -1.91153 0.00000 0.00049 -0.00012 0.00037 -1.91116 D48 1.22765 0.00000 0.00037 -0.00009 0.00029 1.22794 D49 2.28720 -0.00000 0.00049 -0.00014 0.00035 2.28755 D50 -0.85680 -0.00000 0.00037 -0.00011 0.00027 -0.85654 D51 -3.06391 -0.00000 0.00010 -0.00002 0.00008 -3.06384 D52 0.01004 0.00000 0.00010 -0.00000 0.00010 0.01014 D53 -0.02654 0.00000 0.00005 -0.00000 0.00005 -0.02649 D54 3.04741 0.00000 0.00005 0.00002 0.00007 3.04748 D55 0.02279 0.00000 -0.00023 0.00014 -0.00009 0.02270 D56 3.11045 0.00000 -0.00020 0.00002 -0.00019 3.11026 D57 -3.01217 -0.00000 -0.00017 0.00011 -0.00006 -3.01222 D58 0.07549 -0.00000 -0.00014 -0.00001 -0.00015 0.07533 D59 3.13735 0.00000 0.00003 0.00001 0.00004 3.13739 D60 -0.05375 -0.00000 0.00007 0.00001 0.00007 -0.05368 D61 0.06106 0.00000 0.00003 -0.00001 0.00002 0.06108 D62 -3.13005 -0.00000 0.00007 -0.00002 0.00006 -3.12999 D63 -3.10523 -0.00000 -0.00006 0.00000 -0.00006 -3.10529 D64 0.08673 0.00000 -0.00015 0.00005 -0.00010 0.08663 D65 0.08654 0.00000 -0.00010 0.00001 -0.00010 0.08645 D66 -3.00468 0.00000 -0.00019 0.00005 -0.00014 -3.00481 D67 -0.03774 -0.00000 0.00001 -0.00002 -0.00001 -0.03774 D68 3.05105 -0.00000 0.00011 -0.00007 0.00004 3.05108 D69 3.04352 0.00000 0.00014 -0.00010 0.00004 3.04356 D70 -0.04286 0.00000 0.00011 0.00002 0.00013 -0.04272 D71 0.06827 0.00000 -0.00010 -0.00003 -0.00013 0.06814 D72 -3.13459 0.00000 -0.00011 0.00000 -0.00010 -3.13470 D73 -3.07096 0.00000 0.00002 -0.00007 -0.00005 -3.07101 D74 0.00937 0.00000 0.00002 -0.00004 -0.00002 0.00935 D75 0.00700 -0.00000 -0.00004 -0.00007 -0.00011 0.00689 D76 3.13345 -0.00000 0.00017 -0.00004 0.00013 3.13359 D77 -3.11688 -0.00000 -0.00031 -0.00002 -0.00033 -3.11720 D78 0.00958 0.00000 -0.00010 0.00002 -0.00008 0.00950 D79 -2.98422 -0.00000 -0.00305 -0.00006 -0.00311 -2.98734 D80 0.15494 -0.00000 -0.00303 -0.00008 -0.00310 0.15184 D81 0.17328 -0.00000 -0.00328 -0.00009 -0.00337 0.16991 D82 -2.97073 -0.00000 -0.00325 -0.00011 -0.00336 -2.97410 D83 -3.13899 -0.00000 -0.00007 -0.00001 -0.00008 -3.13907 D84 0.01545 -0.00000 -0.00030 -0.00001 -0.00031 0.01514 D85 0.00503 0.00000 -0.00010 0.00000 -0.00009 0.00494 D86 -3.12371 -0.00000 -0.00033 0.00000 -0.00032 -3.12403 D87 3.13923 0.00000 0.00008 0.00001 0.00009 3.13932 D88 -0.00028 0.00000 0.00003 0.00001 0.00004 -0.00025 D89 -0.00474 -0.00000 0.00011 -0.00001 0.00010 -0.00464 D90 3.13894 0.00000 0.00005 -0.00000 0.00005 3.13899 D91 -0.00186 -0.00000 0.00001 -0.00000 0.00001 -0.00184 D92 -3.13908 -0.00000 -0.00005 -0.00000 -0.00006 -3.13913 D93 3.12714 0.00000 0.00024 0.00000 0.00024 3.12738 D94 -0.01008 0.00000 0.00017 0.00000 0.00017 -0.00991 D95 -0.00167 0.00000 0.00006 -0.00000 0.00006 -0.00161 D96 -3.14128 0.00000 0.00003 0.00001 0.00004 -3.14124 D97 3.13558 0.00000 0.00013 -0.00000 0.00013 3.13570 D98 -0.00404 0.00000 0.00010 0.00001 0.00011 -0.00393 D99 0.00195 -0.00000 -0.00005 -0.00000 -0.00005 0.00191 D100 -3.14135 0.00000 -0.00001 0.00000 -0.00000 -3.14135 D101 3.14157 -0.00000 -0.00002 -0.00001 -0.00003 3.14154 D102 -0.00173 0.00000 0.00002 -0.00000 0.00001 -0.00172 D103 0.00128 0.00000 -0.00003 0.00000 -0.00003 0.00125 D104 3.14076 -0.00000 0.00002 0.00000 0.00002 3.14078 D105 -3.13860 -0.00000 -0.00007 -0.00000 -0.00007 -3.13867 D106 0.00088 -0.00000 -0.00002 -0.00000 -0.00002 0.00086 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.010822 0.000006 NO RMS Displacement 0.001805 0.000004 NO Predicted change in Energy=-1.923302D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180682 5.330765 7.762444 2 9 0 -0.082118 7.406333 1.267464 3 9 0 2.978597 10.137594 4.856147 4 8 0 2.682526 5.905530 5.076414 5 1 0 1.732704 5.733496 5.019507 6 7 0 4.840219 6.196684 1.555706 7 7 0 4.818019 8.209569 2.589918 8 7 0 4.678099 7.209937 3.488646 9 7 0 1.867416 7.712291 8.779897 10 7 0 -0.063536 9.159349 15.985777 11 6 0 4.914831 7.550018 1.450401 12 6 0 4.682209 6.021918 2.854514 13 6 0 4.396615 7.494612 4.870374 14 6 0 2.890053 7.298268 5.172119 15 6 0 2.048177 8.087604 4.117914 16 6 0 1.300900 7.384730 3.169403 17 6 0 0.632155 8.094742 2.180808 18 6 0 0.636903 9.493222 2.149726 19 6 0 1.412484 10.170360 3.070904 20 6 0 2.119317 9.477315 4.015049 21 6 0 2.530260 7.828020 6.501032 22 6 0 2.182384 7.103759 7.626686 23 6 0 1.762440 5.489280 9.390333 24 6 0 1.641026 6.835000 9.766457 25 6 0 1.279699 7.311436 11.108749 26 6 0 1.214750 6.438826 12.204143 27 6 0 0.868615 6.910015 13.461579 28 6 0 0.583684 8.271291 13.637453 29 6 0 0.649574 9.153967 12.549548 30 6 0 0.996188 8.672274 11.297221 31 6 0 0.226802 8.761219 14.932489 32 1 0 5.051985 8.064533 0.509160 33 1 0 4.568416 5.084170 3.377256 34 1 0 1.275002 6.301855 3.141862 35 1 0 -0.008249 9.998841 1.431048 36 1 0 2.536706 8.905432 6.625972 37 1 0 1.606939 4.611940 10.004508 38 1 0 1.445271 5.384948 12.087807 39 1 0 0.821252 6.233204 14.308160 40 1 0 0.428045 10.206503 12.692517 41 1 0 1.049916 9.344552 10.447737 42 1 0 4.692841 8.523165 5.063970 43 1 0 4.965202 6.817433 5.512183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.184220 0.000000 3 F 5.673520 5.450359 0.000000 4 O 2.792304 4.940016 4.248122 0.000000 5 H 2.808305 4.491079 4.579848 0.966951 0.000000 6 N 6.807830 5.076980 5.467112 4.139540 4.676442 7 N 6.480593 5.138619 3.498078 4.006443 4.642522 8 N 5.294689 5.256604 3.650964 2.864402 3.633011 9 N 2.608642 7.767300 4.744749 4.200545 4.251389 10 N 9.344398 14.822354 11.579301 11.710782 11.628501 11 C 7.227900 5.002360 4.695066 4.564591 5.115095 12 C 5.551856 5.209044 4.883401 2.991508 3.670145 13 C 4.237530 5.748721 2.999388 2.346430 3.196903 14 C 3.329273 4.908340 2.858225 1.411363 1.952244 15 C 4.571686 3.623169 2.369204 2.466286 2.540515 16 C 5.107721 2.351718 3.638411 2.780937 2.517124 17 C 6.418112 1.348440 4.103227 4.169076 3.852908 18 C 7.156250 2.377074 3.636408 5.061779 4.855097 19 C 6.783978 3.622992 2.375053 4.880968 4.856476 20 C 5.589329 4.084667 1.371779 3.768467 3.895456 21 C 2.819512 5.864518 2.870676 2.397642 2.686641 22 C 1.778185 6.757161 4.184972 2.861779 2.979465 23 C 1.688217 8.547426 6.606414 4.430544 4.377744 24 C 2.563205 8.690715 6.066907 4.893377 4.873935 25 C 3.991564 9.935514 7.068837 6.350871 6.306661 26 C 4.678623 11.055718 8.413388 7.296800 7.237732 27 C 6.057697 12.241188 9.429886 8.637723 8.567347 28 C 6.761127 12.418055 9.291396 9.126520 9.057022 29 C 6.314865 11.440062 8.098166 8.398390 8.341121 30 C 5.006331 10.166680 6.896705 7.014061 6.970549 31 C 8.185060 13.735504 10.535628 10.551197 10.473875 32 H 8.266075 5.231373 5.243358 5.579913 6.065854 33 H 4.999196 5.609913 5.500157 2.668024 3.340640 34 H 4.807604 2.564179 4.533641 2.425013 2.014467 35 H 8.165104 2.598714 4.546626 6.106075 5.839617 36 H 3.767833 6.149727 2.201311 3.379616 3.645315 37 H 2.423375 9.327245 7.675931 5.207339 5.111159 38 H 4.387770 11.112998 8.788381 7.138728 7.082723 39 H 6.746024 13.124484 10.451744 9.423208 9.346632 40 H 7.151935 11.774254 8.241284 9.032501 8.976915 41 H 4.959830 9.450694 5.967797 6.583570 6.555272 42 H 4.876897 6.201694 2.363937 3.300535 4.067756 43 H 3.876519 6.621169 3.924341 2.496411 3.444806 6 7 8 9 10 6 N 0.000000 7 N 2.263138 0.000000 8 N 2.188429 1.351500 0.000000 9 N 7.957611 6.875260 6.012458 0.000000 10 N 15.525822 14.289182 13.507835 7.599162 0.000000 11 C 1.359474 1.320180 2.079937 7.939432 15.448341 12 C 1.320005 2.207775 1.346673 6.774259 14.310683 13 C 3.587259 2.426772 1.438557 4.661396 12.092001 14 C 4.253831 3.348923 2.457436 3.772701 11.363209 15 C 4.235090 3.165703 2.843021 4.680558 12.101824 16 C 4.067217 3.658728 3.396755 5.648529 13.010396 17 C 4.658452 4.207376 4.343153 6.724591 13.863425 18 C 5.374746 4.395824 4.830876 6.974601 13.857793 19 C 5.462169 3.959005 4.427511 6.232309 13.038203 20 C 4.920794 3.304720 3.459114 5.087489 12.172275 21 C 5.696790 4.547113 3.750961 2.376128 9.922732 22 C 6.689071 5.791236 4.833554 1.341422 8.896293 23 C 8.447161 7.936132 6.803796 2.307689 7.765531 24 C 8.835084 7.967775 6.983932 1.339474 6.854785 25 C 10.255759 9.268054 8.344183 2.435086 5.385580 26 C 11.251305 10.418849 9.410063 3.711219 4.830737 27 C 12.571090 11.639573 10.679959 4.853802 3.507133 28 C 12.976545 11.831376 10.994954 5.055324 2.592714 29 C 12.131430 10.837991 10.104861 4.215665 3.509449 30 C 10.761145 9.520379 8.756069 2.831523 4.831441 31 C 14.380500 13.180389 12.376674 6.453390 1.162850 32 H 2.151503 2.098887 3.122092 8.869648 16.336856 33 H 2.151652 3.232695 2.131507 6.587181 14.036982 34 H 3.903552 4.061648 3.539201 5.841894 13.225851 35 H 6.162757 5.276110 5.828684 7.921617 14.579025 36 H 6.192825 4.688107 4.159697 2.551653 9.717597 37 H 9.184105 8.844779 7.657551 3.343605 7.697077 38 H 11.095483 10.467273 9.366287 4.066570 5.631765 39 H 13.370808 12.537837 11.527843 5.817546 3.487058 40 H 12.632279 11.194736 10.571358 4.858134 3.490523 41 H 10.165809 8.788180 8.133218 2.472705 5.651900 42 H 4.212144 2.496988 2.050959 4.738002 11.929531 43 H 4.006827 3.240269 2.081152 4.590752 11.851959 11 12 13 14 15 11 C 0.000000 12 C 2.088237 0.000000 13 C 3.459455 2.512784 0.000000 14 C 4.244324 3.195651 1.548977 0.000000 15 C 3.952509 3.577899 2.536335 1.563059 0.000000 16 C 4.005345 3.659189 3.533953 2.558076 1.397186 17 C 4.378530 4.599283 4.665305 3.831502 2.399489 18 C 4.750344 5.376911 5.052900 4.362266 2.800218 19 C 4.664617 5.286539 4.393490 3.853209 2.416238 20 C 4.255207 4.455897 3.138276 2.584780 1.395327 21 C 5.592167 4.603258 2.500697 1.475161 2.445207 22 C 6.768449 5.494827 3.557083 2.561938 3.646565 23 C 8.787874 7.178140 5.602702 4.726234 5.884840 24 C 8.965814 7.595054 5.656853 4.783579 5.800071 25 C 10.322537 9.020661 6.976105 6.151178 7.075646 26 C 11.426649 9.980614 8.063692 7.279742 8.294587 27 C 12.690542 11.306726 9.305770 8.541201 9.491162 28 C 12.953891 11.752845 9.591838 8.827684 9.633281 29 C 11.998171 10.957443 8.704222 7.930310 8.613110 30 C 10.657161 9.585950 7.365742 6.556790 7.279489 31 C 14.325198 13.161759 10.965300 10.222424 10.987547 32 H 1.081421 3.132043 4.446853 5.196565 4.695370 33 H 3.148520 1.079620 2.840624 3.307668 3.990087 34 H 4.203249 3.430742 3.762298 2.779059 2.177011 35 H 5.498529 6.312096 6.123965 5.448748 3.885996 36 H 5.854840 5.209772 2.920924 2.195795 2.682882 37 H 9.630535 7.909978 6.515476 5.675802 6.850323 38 H 11.396481 9.804958 8.077899 7.319490 8.437241 39 H 13.557778 12.088740 10.170850 9.427701 10.430017 40 H 12.392470 11.506301 9.180949 8.430640 8.979887 41 H 9.955398 9.049336 6.762370 5.950254 6.530168 42 H 3.748890 3.337371 1.087728 2.182227 2.842355 43 H 4.127626 2.788573 1.092604 2.157102 3.473666 16 17 18 19 20 16 C 0.000000 17 C 1.388761 0.000000 18 C 2.434414 1.398834 0.000000 19 C 2.789603 2.389430 1.381525 0.000000 20 C 2.400799 2.736348 2.382695 1.367968 0.000000 21 C 3.578769 4.726339 5.029072 4.301367 3.011504 22 C 4.552288 5.748290 6.172125 5.545443 4.322228 23 C 6.519641 7.748757 8.350137 7.872113 6.702646 24 C 6.628650 7.755439 8.129514 7.483801 6.347383 25 C 7.939712 8.985600 9.243239 8.532176 7.464353 26 C 9.084530 10.175890 10.523999 9.868106 8.781339 27 C 10.312183 11.345276 11.605373 10.903751 9.868749 28 C 10.529979 11.458109 11.552655 10.767792 9.818519 29 C 9.567734 10.422717 10.405362 9.563461 8.666162 30 C 8.234807 9.141939 9.191285 8.371969 7.412121 31 C 11.891955 12.775519 12.810271 12.003696 11.103373 32 H 4.648620 4.725485 4.921947 4.923718 4.784114 33 H 4.001555 5.097958 6.033520 5.993587 5.069969 34 H 1.083535 2.133382 3.402400 3.871597 3.399834 35 H 3.401371 2.144260 1.090123 2.176471 3.387564 36 H 3.973364 4.903470 4.898115 3.937312 2.705213 37 H 7.382458 8.619188 9.298682 8.888685 7.733565 38 H 9.141001 10.303047 10.784101 10.208123 9.075859 39 H 11.208389 12.270850 12.589251 11.921690 10.870021 40 H 9.970655 10.723676 10.568956 9.671911 8.870770 41 H 7.541753 8.371300 8.309613 7.431762 6.522324 42 H 4.048541 4.998534 5.087678 4.176877 2.938309 43 H 4.386064 5.612920 6.099192 5.461115 4.173181 21 22 23 24 25 21 C 0.000000 22 C 1.382992 0.000000 23 C 3.795697 2.427622 0.000000 24 C 3.527013 2.223493 1.402560 0.000000 25 C 4.802272 3.603156 2.550734 1.469454 0.000000 26 C 6.015472 4.725629 3.019789 2.506189 1.401983 27 C 7.214778 5.984105 4.403687 3.775735 2.421970 28 C 7.410409 6.328373 5.212205 4.262103 2.792867 29 C 6.471449 5.548642 4.964780 3.755819 2.422371 30 C 5.105837 4.164148 3.788774 2.476818 1.402776 31 C 8.790122 7.742495 6.616589 5.691945 4.222730 32 H 6.505195 7.734136 9.814697 9.942028 11.276018 33 H 4.630418 5.275371 6.647911 7.242714 8.692086 34 H 3.897291 4.645432 6.319911 6.656086 8.030602 35 H 6.071345 7.180968 9.317817 9.066920 10.126147 36 H 1.084651 2.091171 4.462206 3.866727 4.920994 37 H 4.844589 3.492040 1.082181 2.236029 2.934912 38 H 6.193372 4.837277 2.718059 2.744019 2.167331 39 H 8.149564 6.874056 5.062043 4.654166 3.407197 40 H 6.957799 6.194140 5.910771 4.626033 3.408086 41 H 4.479706 3.776501 4.060654 2.666721 2.150186 42 H 2.687960 3.858059 6.042278 5.854644 7.046785 43 H 2.815679 3.506733 5.202088 5.399008 6.719264 26 27 28 29 30 26 C 0.000000 27 C 1.386714 0.000000 28 C 2.410509 1.401852 0.000000 29 C 2.794766 2.432097 1.402497 0.000000 30 C 2.420448 2.793971 2.409903 1.385818 0.000000 31 C 3.716641 2.449990 1.429864 2.451815 3.716859 32 H 12.415310 13.660112 13.869410 12.866197 11.541278 33 H 9.539188 10.895679 11.458948 10.772720 9.400061 34 H 9.063517 10.345607 10.701124 9.850394 8.497441 35 H 11.411793 12.451643 12.342251 11.169941 10.005501 36 H 6.240810 7.313669 7.305977 6.221880 4.924239 37 H 2.886125 4.216350 5.257013 5.293749 4.304699 38 H 1.085049 2.132044 3.387435 3.879670 3.410749 39 H 2.150351 1.084904 2.158723 3.413656 3.878842 40 H 3.879794 3.413559 2.159206 1.085056 2.150232 41 H 3.399320 3.878541 3.397580 2.148070 1.084651 42 H 8.211191 9.367326 9.510690 8.531107 7.248509 43 H 7.680596 8.943349 9.345128 8.579541 7.256732 31 32 33 34 35 31 C 0.000000 32 H 15.224985 0.000000 33 H 12.879973 4.164418 0.000000 34 H 12.089917 4.929883 3.519196 0.000000 35 H 13.560084 5.495215 6.991965 4.270987 0.000000 36 H 8.622916 6.667017 5.411473 4.528745 5.887238 37 H 6.588344 10.674754 7.274189 7.075445 10.253378 38 H 4.579966 12.419888 9.258412 8.994423 11.703300 39 H 2.670958 14.548720 11.612329 11.175725 13.442028 40 H 2.673354 13.206174 11.408551 10.352711 11.271830 41 H 4.596824 10.790287 8.973427 7.917353 9.102115 42 H 10.834659 4.591908 3.832385 4.506700 6.121763 43 H 10.722541 5.156843 2.778409 4.416086 7.177203 36 37 38 39 40 36 H 0.000000 37 H 5.541936 0.000000 38 H 6.589133 2.227961 0.000000 39 H 8.312617 4.665535 2.457419 0.000000 40 H 6.553030 6.317777 4.964656 4.307205 0.000000 41 H 4.124228 4.785848 4.304021 4.963430 2.483691 42 H 2.689776 7.016366 8.350413 10.280475 8.900383 43 H 3.390849 6.026866 7.594784 9.740783 9.144877 41 42 43 41 H 0.000000 42 H 6.552138 0.000000 43 H 6.787892 1.784545 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398101 0.0578396 0.0550012 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4848015895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4399964374 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.002526 -0.001395 0.000698 Rot= 1.000000 0.000023 -0.000010 -0.000097 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 3.77D-15 for 2997. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2811 1351. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2997. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3263 1767. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682301 A.U. after 8 cycles NFock= 8 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 0.000005414 -0.000008056 0.000009340 2 9 0.000002797 0.000001360 0.000004008 3 9 0.000003793 -0.000000303 0.000006226 4 8 -0.000008525 -0.000015688 -0.000000206 5 1 0.000005231 0.000000858 -0.000007122 6 7 0.000019268 -0.000001850 -0.000003713 7 7 0.000007914 -0.000001102 0.000001488 8 7 -0.000006279 -0.000001720 -0.000004659 9 7 0.000001410 -0.000001790 -0.000011222 10 7 -0.000002034 -0.000000827 0.000002055 11 6 -0.000017123 0.000002661 -0.000001515 12 6 -0.000008150 0.000005239 -0.000001182 13 6 -0.000009027 -0.000004296 0.000005651 14 6 0.000023168 0.000027119 -0.000007160 15 6 0.000001346 -0.000019054 0.000020702 16 6 -0.000000048 0.000011608 0.000001228 17 6 -0.000003727 -0.000011905 -0.000011625 18 6 0.000002278 0.000006335 0.000003976 19 6 0.000003344 -0.000000149 0.000007493 20 6 -0.000007818 0.000007324 -0.000017220 21 6 -0.000007915 -0.000002017 -0.000007819 22 6 -0.000007317 0.000014563 0.000003209 23 6 -0.000002028 0.000003407 -0.000006767 24 6 -0.000000131 -0.000006373 0.000012467 25 6 0.000000378 -0.000000065 0.000000371 26 6 0.000001111 -0.000002333 -0.000004252 27 6 -0.000000736 0.000001545 0.000004785 28 6 -0.000001183 -0.000003389 0.000000394 29 6 -0.000001012 0.000002274 0.000000795 30 6 0.000002961 -0.000002752 -0.000000738 31 6 0.000005550 -0.000000791 -0.000001605 32 1 -0.000000538 0.000000226 -0.000000398 33 1 -0.000002042 0.000003021 0.000000859 34 1 -0.000003186 -0.000001116 0.000000553 35 1 -0.000004258 -0.000001982 0.000001800 36 1 0.000003247 0.000001563 -0.000000713 37 1 0.000000993 -0.000000668 0.000000455 38 1 -0.000000238 0.000000417 0.000000527 39 1 0.000000885 -0.000000351 -0.000000634 40 1 0.000000613 -0.000001642 0.000000186 41 1 -0.000000096 -0.000000330 0.000000339 42 1 0.000001939 -0.000001252 -0.000002278 43 1 -0.000000229 0.000002284 0.000001920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027119 RMS 0.000006708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016703 RMS 0.000003737 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.51D-08 DEPred=-1.92D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.67D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00532 0.00641 0.01099 0.01185 Eigenvalues --- 0.01322 0.01478 0.01579 0.01645 0.01793 Eigenvalues --- 0.01823 0.01842 0.02017 0.02054 0.02062 Eigenvalues --- 0.02122 0.02126 0.02131 0.02161 0.02166 Eigenvalues --- 0.02167 0.02178 0.02195 0.02200 0.02217 Eigenvalues --- 0.02263 0.02308 0.02389 0.02422 0.02486 Eigenvalues --- 0.02505 0.02580 0.02839 0.03682 0.05514 Eigenvalues --- 0.05527 0.06354 0.06579 0.07222 0.07892 Eigenvalues --- 0.08384 0.08495 0.09511 0.12597 0.13089 Eigenvalues --- 0.15620 0.15794 0.15962 0.15995 0.16000 Eigenvalues --- 0.16004 0.16006 0.16011 0.16077 0.16155 Eigenvalues --- 0.16300 0.16691 0.20021 0.22046 0.22556 Eigenvalues --- 0.22903 0.23052 0.23645 0.23695 0.23939 Eigenvalues --- 0.23981 0.24252 0.24820 0.24983 0.24998 Eigenvalues --- 0.25067 0.25230 0.25555 0.25895 0.26494 Eigenvalues --- 0.27699 0.28929 0.33035 0.33248 0.34324 Eigenvalues --- 0.34442 0.34900 0.35139 0.35268 0.35307 Eigenvalues --- 0.35329 0.35384 0.35450 0.35588 0.35735 Eigenvalues --- 0.35872 0.35983 0.36288 0.38830 0.40017 Eigenvalues --- 0.40543 0.41228 0.41557 0.42330 0.42539 Eigenvalues --- 0.43467 0.44470 0.44542 0.45447 0.45666 Eigenvalues --- 0.46392 0.46508 0.46784 0.47747 0.48248 Eigenvalues --- 0.49055 0.50806 0.51643 0.52246 0.53435 Eigenvalues --- 0.54098 0.54450 0.55202 0.56560 0.57516 Eigenvalues --- 0.60100 0.67037 1.26371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.99445982D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.85951 -0.85951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00158900 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36028 0.00001 0.00003 0.00002 0.00005 3.36033 R2 3.19027 -0.00000 0.00000 -0.00001 -0.00001 3.19026 R3 2.54818 -0.00000 -0.00000 -0.00001 -0.00001 2.54817 R4 2.59229 0.00001 0.00004 0.00001 0.00004 2.59233 R5 1.82727 -0.00000 -0.00001 -0.00000 -0.00001 1.82726 R6 2.66709 0.00002 0.00001 0.00003 0.00003 2.66712 R7 2.56903 -0.00000 0.00000 0.00000 0.00000 2.56904 R8 2.49445 0.00000 -0.00001 0.00000 -0.00001 2.49444 R9 2.55397 -0.00000 -0.00000 -0.00000 -0.00000 2.55396 R10 2.49478 0.00000 -0.00000 0.00000 -0.00000 2.49478 R11 2.54484 -0.00000 0.00001 -0.00001 0.00000 2.54485 R12 2.71848 0.00001 -0.00001 0.00000 -0.00001 2.71847 R13 2.53492 -0.00000 -0.00002 -0.00001 -0.00003 2.53489 R14 2.53124 0.00001 0.00001 0.00000 0.00001 2.53125 R15 2.19747 0.00000 0.00000 0.00000 0.00000 2.19747 R16 2.04359 -0.00000 -0.00000 -0.00000 -0.00000 2.04359 R17 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92714 -0.00001 0.00001 -0.00004 -0.00003 2.92711 R19 2.05551 -0.00000 -0.00001 -0.00000 -0.00001 2.05550 R20 2.06472 0.00000 -0.00000 -0.00000 -0.00000 2.06472 R21 2.95375 -0.00002 0.00002 -0.00004 -0.00002 2.95373 R22 2.78765 0.00000 0.00002 0.00001 0.00003 2.78768 R23 2.64030 -0.00000 -0.00000 -0.00000 -0.00000 2.64030 R24 2.63679 0.00000 -0.00002 0.00001 -0.00001 2.63678 R25 2.62438 -0.00000 -0.00000 -0.00000 -0.00000 2.62437 R26 2.04758 0.00000 -0.00001 0.00000 -0.00000 2.04758 R27 2.64341 0.00001 0.00001 0.00001 0.00002 2.64343 R28 2.61070 0.00000 0.00000 0.00000 0.00000 2.61071 R29 2.06003 0.00000 -0.00000 0.00000 -0.00000 2.06003 R30 2.58508 -0.00001 -0.00001 -0.00001 -0.00002 2.58506 R31 2.61348 0.00001 0.00001 0.00000 0.00001 2.61349 R32 2.04969 0.00000 -0.00001 0.00000 -0.00000 2.04969 R33 2.65045 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R34 2.04503 0.00000 -0.00001 0.00000 -0.00001 2.04502 R35 2.77687 0.00000 0.00003 -0.00001 0.00002 2.77689 R36 2.64936 -0.00000 0.00001 -0.00000 0.00001 2.64937 R37 2.65086 -0.00000 0.00001 -0.00000 0.00001 2.65087 R38 2.62051 0.00000 -0.00001 0.00000 -0.00000 2.62051 R39 2.05045 -0.00000 -0.00001 -0.00000 -0.00001 2.05044 R40 2.64912 -0.00000 0.00000 -0.00000 0.00000 2.64912 R41 2.05017 -0.00000 -0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 0.00000 -0.00000 0.00000 0.00000 2.65034 R43 2.70205 -0.00000 -0.00001 -0.00000 -0.00001 2.70204 R44 2.61882 0.00000 -0.00001 0.00000 -0.00001 2.61881 R45 2.05046 -0.00000 -0.00000 -0.00000 -0.00000 2.05046 R46 2.04969 -0.00000 -0.00001 0.00000 -0.00001 2.04969 A1 1.55103 0.00000 -0.00001 -0.00000 -0.00001 1.55102 A2 1.90074 0.00000 -0.00001 0.00001 -0.00000 1.90074 A3 1.78706 -0.00000 0.00001 -0.00001 0.00000 1.78706 A4 1.78447 0.00000 0.00000 -0.00000 0.00000 1.78447 A5 1.91671 -0.00000 -0.00000 -0.00000 -0.00000 1.91671 A6 2.10901 -0.00000 0.00000 -0.00001 -0.00001 2.10901 A7 2.24908 0.00000 0.00002 0.00000 0.00002 2.24910 A8 1.95601 0.00000 0.00003 0.00000 0.00004 1.95605 A9 2.01136 0.00000 -0.00000 0.00000 -0.00000 2.01136 A10 2.15078 -0.00000 0.00001 -0.00000 0.00001 2.15078 A11 2.12101 0.00000 -0.00001 0.00000 -0.00000 2.12101 A12 1.92505 0.00000 -0.00000 0.00000 0.00000 1.92505 A13 2.21935 0.00000 0.00000 0.00001 0.00001 2.21936 A14 2.13879 -0.00000 -0.00000 -0.00001 -0.00001 2.13878 A15 1.93086 -0.00000 0.00002 -0.00003 -0.00002 1.93085 A16 1.88051 -0.00000 -0.00000 -0.00001 -0.00001 1.88050 A17 1.91743 0.00000 0.00001 0.00002 0.00003 1.91746 A18 1.92844 0.00000 -0.00001 0.00002 0.00001 1.92844 A19 1.88931 -0.00000 -0.00002 0.00001 -0.00001 1.88930 A20 1.91750 -0.00000 0.00001 -0.00000 0.00001 1.91750 A21 1.82853 -0.00001 -0.00004 0.00000 -0.00004 1.82849 A22 1.95347 -0.00000 -0.00001 -0.00001 -0.00002 1.95344 A23 1.96016 0.00001 0.00001 0.00004 0.00005 1.96021 A24 1.90547 0.00001 -0.00001 0.00002 0.00001 1.90548 A25 1.94678 0.00001 -0.00001 0.00004 0.00002 1.94681 A26 1.87011 -0.00001 0.00006 -0.00009 -0.00002 1.87009 A27 2.08506 0.00001 -0.00003 0.00003 0.00000 2.08506 A28 2.12377 -0.00000 0.00002 -0.00002 -0.00000 2.12377 A29 2.06947 -0.00000 0.00001 -0.00001 -0.00000 2.06947 A30 2.07557 0.00000 0.00000 0.00001 0.00001 2.07558 A31 2.13270 -0.00000 -0.00005 0.00001 -0.00003 2.13266 A32 2.07298 -0.00000 0.00004 -0.00002 0.00003 2.07301 A33 2.06716 0.00000 0.00001 -0.00000 0.00001 2.06717 A34 2.09110 0.00000 -0.00000 0.00001 0.00000 2.09110 A35 2.12388 -0.00000 -0.00000 -0.00001 -0.00001 2.12386 A36 2.06815 0.00000 -0.00001 0.00001 -0.00000 2.06815 A37 2.06729 -0.00000 -0.00000 -0.00001 -0.00001 2.06727 A38 2.14658 0.00000 0.00001 0.00000 0.00002 2.14660 A39 2.09666 -0.00000 0.00002 -0.00002 0.00000 2.09666 A40 2.05571 -0.00001 0.00001 -0.00002 -0.00001 2.05569 A41 2.09785 0.00000 -0.00001 0.00001 0.00000 2.09785 A42 2.12836 0.00000 -0.00001 0.00002 0.00001 2.12837 A43 2.22247 0.00002 -0.00004 0.00005 0.00001 2.22248 A44 2.04771 -0.00001 0.00001 -0.00003 -0.00002 2.04769 A45 2.01300 -0.00001 0.00003 -0.00002 0.00001 2.01301 A46 1.96759 -0.00001 -0.00002 -0.00000 -0.00002 1.96757 A47 2.19511 0.00001 -0.00001 0.00001 -0.00000 2.19511 A48 2.11907 -0.00000 0.00003 -0.00001 0.00002 2.11909 A49 1.94994 0.00000 0.00002 0.00000 0.00002 1.94996 A50 2.10218 -0.00000 -0.00006 0.00000 -0.00006 2.10213 A51 2.23093 -0.00000 0.00004 -0.00000 0.00004 2.23097 A52 2.00013 -0.00000 -0.00003 -0.00000 -0.00003 2.00010 A53 2.09670 0.00000 -0.00001 -0.00000 -0.00002 2.09669 A54 2.18626 0.00000 0.00005 0.00000 0.00005 2.18631 A55 2.12151 0.00000 0.00006 -0.00000 0.00006 2.12156 A56 2.07940 -0.00000 -0.00002 -0.00000 -0.00002 2.07938 A57 2.08227 -0.00000 -0.00004 0.00000 -0.00003 2.08224 A58 2.10430 -0.00000 0.00002 -0.00000 0.00001 2.10432 A59 2.10705 0.00000 0.00005 0.00000 0.00005 2.10710 A60 2.07177 -0.00000 -0.00007 0.00000 -0.00006 2.07171 A61 2.08800 -0.00000 0.00001 -0.00000 0.00001 2.08801 A62 2.10192 0.00000 -0.00001 -0.00000 -0.00001 2.10191 A63 2.09326 0.00000 -0.00000 0.00000 -0.00000 2.09326 A64 2.09934 0.00000 -0.00002 0.00000 -0.00002 2.09932 A65 2.09103 -0.00000 0.00001 -0.00000 0.00001 2.09103 A66 2.09282 0.00000 0.00001 -0.00000 0.00001 2.09283 A67 2.08744 -0.00000 0.00001 -0.00000 0.00001 2.08745 A68 2.09289 0.00000 0.00000 0.00000 0.00000 2.09290 A69 2.10285 0.00000 -0.00001 0.00000 -0.00001 2.10284 A70 2.10501 0.00000 0.00002 0.00000 0.00002 2.10503 A71 2.07835 -0.00000 -0.00002 0.00000 -0.00001 2.07834 A72 2.09983 -0.00000 -0.00001 -0.00000 -0.00001 2.09982 A73 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14145 -0.00000 0.00003 -0.00002 0.00001 3.14146 D1 -0.00741 0.00000 -0.00008 0.00020 0.00012 -0.00729 D2 3.07752 0.00000 -0.00005 0.00013 0.00008 3.07760 D3 0.00034 -0.00000 0.00009 -0.00020 -0.00011 0.00024 D4 3.12590 -0.00000 0.00026 -0.00005 0.00021 3.12611 D5 -2.88086 0.00001 -0.00046 0.00025 -0.00021 -2.88107 D6 -0.81820 0.00001 -0.00050 0.00027 -0.00023 -0.81844 D7 1.28630 -0.00000 -0.00042 0.00018 -0.00024 1.28606 D8 0.00358 0.00001 -0.00002 0.00002 -0.00000 0.00358 D9 3.13639 0.00000 -0.00001 0.00006 0.00005 3.13643 D10 -0.01122 -0.00001 0.00006 -0.00014 -0.00008 -0.01129 D11 3.12987 -0.00000 -0.00000 0.00001 0.00000 3.12987 D12 -0.01210 0.00000 0.00006 -0.00018 -0.00012 -0.01221 D13 -3.02671 -0.00000 -0.00006 -0.00015 -0.00021 -3.02692 D14 0.00526 -0.00001 -0.00002 0.00010 0.00007 0.00533 D15 -3.12771 0.00000 -0.00003 0.00006 0.00003 -3.12768 D16 0.01546 0.00000 -0.00008 0.00021 0.00013 0.01559 D17 -3.12565 -0.00000 -0.00002 0.00007 0.00005 -3.12559 D18 3.01695 0.00001 0.00005 0.00018 0.00022 3.01718 D19 -0.12416 0.00000 0.00011 0.00004 0.00015 -0.12400 D20 1.75019 0.00000 0.00004 -0.00003 0.00001 1.75020 D21 -0.35954 -0.00000 0.00005 -0.00002 0.00002 -0.35951 D22 -2.44809 0.00000 0.00003 -0.00003 0.00001 -2.44808 D23 -1.23780 -0.00000 -0.00010 0.00001 -0.00009 -1.23789 D24 2.93566 -0.00000 -0.00009 0.00001 -0.00008 2.93558 D25 0.84711 -0.00000 -0.00011 0.00001 -0.00010 0.84701 D26 0.01266 -0.00000 0.00004 -0.00014 -0.00011 0.01255 D27 -3.07507 -0.00000 0.00001 -0.00008 -0.00006 -3.07513 D28 -0.01264 -0.00000 0.00004 -0.00001 0.00003 -0.01262 D29 -3.14018 0.00000 -0.00016 0.00004 -0.00012 -3.14030 D30 1.20767 -0.00000 -0.00002 0.00000 -0.00002 1.20765 D31 -0.88731 -0.00000 0.00002 0.00000 0.00002 -0.88729 D32 -2.95071 0.00001 -0.00004 0.00008 0.00003 -2.95067 D33 -2.99451 -0.00000 -0.00002 -0.00002 -0.00004 -2.99454 D34 1.19370 -0.00000 0.00002 -0.00002 0.00000 1.19371 D35 -0.86969 0.00001 -0.00004 0.00005 0.00001 -0.86968 D36 -0.89411 -0.00000 -0.00003 -0.00000 -0.00004 -0.89414 D37 -2.98909 -0.00000 0.00001 -0.00000 0.00001 -2.98908 D38 1.23070 0.00001 -0.00005 0.00007 0.00002 1.23072 D39 -0.08487 0.00000 -0.00004 0.00013 0.00009 -0.08478 D40 -3.11887 0.00000 -0.00001 0.00013 0.00011 -3.11875 D41 1.93139 -0.00000 -0.00010 0.00014 0.00004 1.93143 D42 -1.10260 -0.00000 -0.00008 0.00014 0.00006 -1.10254 D43 -2.24096 0.00000 -0.00009 0.00015 0.00006 -2.24090 D44 1.00823 0.00000 -0.00006 0.00014 0.00008 1.00831 D45 0.13558 0.00000 0.00027 -0.00003 0.00024 0.13582 D46 -3.00851 0.00000 0.00019 -0.00000 0.00019 -3.00831 D47 -1.91116 -0.00000 0.00032 -0.00008 0.00024 -1.91093 D48 1.22794 0.00000 0.00025 -0.00006 0.00019 1.22812 D49 2.28755 -0.00000 0.00030 -0.00007 0.00023 2.28778 D50 -0.85654 -0.00000 0.00023 -0.00005 0.00018 -0.85636 D51 -3.06384 -0.00000 0.00007 -0.00003 0.00004 -3.06380 D52 0.01014 0.00000 0.00009 -0.00001 0.00007 0.01021 D53 -0.02649 -0.00000 0.00004 -0.00003 0.00002 -0.02647 D54 3.04748 0.00000 0.00006 -0.00001 0.00005 3.04753 D55 0.02270 0.00000 -0.00008 -0.00002 -0.00010 0.02260 D56 3.11026 0.00000 -0.00016 0.00008 -0.00008 3.11018 D57 -3.01222 -0.00000 -0.00005 -0.00003 -0.00008 -3.01230 D58 0.07533 0.00000 -0.00013 0.00008 -0.00006 0.07528 D59 3.13739 0.00000 0.00003 -0.00001 0.00003 3.13742 D60 -0.05368 -0.00000 0.00006 -0.00005 0.00002 -0.05366 D61 0.06108 -0.00000 0.00002 -0.00002 -0.00000 0.06108 D62 -3.12999 -0.00000 0.00005 -0.00006 -0.00001 -3.13000 D63 -3.10529 -0.00000 -0.00005 0.00003 -0.00002 -3.10531 D64 0.08663 0.00000 -0.00009 0.00004 -0.00004 0.08659 D65 0.08645 0.00000 -0.00008 0.00007 -0.00001 0.08643 D66 -3.00481 0.00000 -0.00012 0.00008 -0.00003 -3.00485 D67 -0.03774 -0.00000 -0.00001 -0.00002 -0.00003 -0.03777 D68 3.05108 -0.00000 0.00003 -0.00004 -0.00001 3.05108 D69 3.04356 0.00000 0.00003 0.00006 0.00009 3.04364 D70 -0.04272 -0.00000 0.00011 -0.00005 0.00006 -0.04266 D71 0.06814 0.00000 -0.00012 0.00015 0.00004 0.06817 D72 -3.13470 0.00000 -0.00009 0.00008 -0.00001 -3.13471 D73 -3.07101 0.00000 -0.00004 0.00013 0.00008 -3.07092 D74 0.00935 0.00000 -0.00002 0.00005 0.00004 0.00938 D75 0.00689 0.00000 -0.00010 0.00017 0.00007 0.00696 D76 3.13359 0.00000 0.00012 0.00011 0.00023 3.13381 D77 -3.11720 -0.00000 -0.00028 0.00001 -0.00027 -3.11748 D78 0.00950 -0.00000 -0.00007 -0.00005 -0.00012 0.00938 D79 -2.98734 -0.00000 -0.00267 -0.00010 -0.00277 -2.99011 D80 0.15184 -0.00000 -0.00267 -0.00009 -0.00275 0.14909 D81 0.16991 -0.00000 -0.00290 -0.00003 -0.00293 0.16698 D82 -2.97410 -0.00000 -0.00289 -0.00002 -0.00291 -2.97701 D83 -3.13907 -0.00000 -0.00007 0.00001 -0.00006 -3.13914 D84 0.01514 -0.00000 -0.00027 -0.00000 -0.00027 0.01487 D85 0.00494 -0.00000 -0.00008 -0.00000 -0.00008 0.00486 D86 -3.12403 -0.00000 -0.00028 -0.00001 -0.00029 -3.12432 D87 3.13932 -0.00000 0.00008 -0.00001 0.00007 3.13939 D88 -0.00025 0.00000 0.00003 -0.00001 0.00003 -0.00022 D89 -0.00464 0.00000 0.00009 0.00000 0.00009 -0.00455 D90 3.13899 0.00000 0.00004 0.00000 0.00004 3.13903 D91 -0.00184 -0.00000 0.00001 0.00000 0.00001 -0.00183 D92 -3.13913 -0.00000 -0.00005 -0.00000 -0.00005 -3.13918 D93 3.12738 0.00000 0.00021 0.00001 0.00021 3.12759 D94 -0.00991 0.00000 0.00015 0.00001 0.00015 -0.00975 D95 -0.00161 0.00000 0.00005 0.00000 0.00005 -0.00156 D96 -3.14124 0.00000 0.00004 -0.00000 0.00003 -3.14121 D97 3.13570 0.00000 0.00011 0.00000 0.00011 3.13581 D98 -0.00393 0.00000 0.00009 0.00000 0.00009 -0.00384 D99 0.00191 -0.00000 -0.00004 -0.00000 -0.00004 0.00186 D100 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D101 3.14154 -0.00000 -0.00003 0.00000 -0.00003 3.14151 D102 -0.00172 -0.00000 0.00001 0.00000 0.00001 -0.00171 D103 0.00125 0.00000 -0.00003 -0.00000 -0.00003 0.00122 D104 3.14078 0.00000 0.00002 -0.00000 0.00002 3.14080 D105 -3.13867 -0.00000 -0.00006 -0.00000 -0.00007 -3.13874 D106 0.00086 -0.00000 -0.00002 -0.00000 -0.00002 0.00084 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.009671 0.000006 NO RMS Displacement 0.001589 0.000004 NO Predicted change in Energy=-1.497247D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181799 5.330723 7.762705 2 9 0 -0.082166 7.405151 1.267361 3 9 0 2.977535 10.137675 4.855992 4 8 0 2.682950 5.905521 5.076375 5 1 0 1.733192 5.733117 5.019618 6 7 0 4.840909 6.197338 1.555819 7 7 0 4.817665 8.210253 2.589948 8 7 0 4.678053 7.210596 3.488693 9 7 0 1.867140 7.712184 8.779861 10 7 0 -0.063276 9.159601 15.985786 11 6 0 4.914993 7.550701 1.450478 12 6 0 4.682690 6.022559 2.854595 13 6 0 4.396438 7.495214 4.870402 14 6 0 2.889946 7.298355 5.172087 15 6 0 2.047836 8.087330 4.117817 16 6 0 1.300809 7.384146 3.169340 17 6 0 0.631886 8.093855 2.180650 18 6 0 0.636230 9.492342 2.149434 19 6 0 1.411578 10.169791 3.070581 20 6 0 2.118540 9.477050 4.014838 21 6 0 2.529867 7.828052 6.500960 22 6 0 2.182426 7.103725 7.626713 23 6 0 1.763327 5.489205 9.390535 24 6 0 1.641186 6.834895 9.766530 25 6 0 1.279755 7.311340 11.108802 26 6 0 1.212031 6.438307 12.203698 27 6 0 0.865922 6.909584 13.461107 28 6 0 0.583796 8.271380 13.637488 29 6 0 0.652399 9.154463 12.550081 30 6 0 0.998952 8.672676 11.297778 31 6 0 0.226993 8.761396 14.932504 32 1 0 5.052100 8.065243 0.509246 33 1 0 4.569168 5.084791 3.377357 34 1 0 1.275240 6.301261 3.141941 35 1 0 -0.009025 9.997693 1.430663 36 1 0 2.535742 8.905481 6.625769 37 1 0 1.608515 4.611822 10.004814 38 1 0 1.440153 5.383951 12.087017 39 1 0 0.816373 6.232417 14.307276 40 1 0 0.433034 10.207401 12.693418 41 1 0 1.054776 9.345280 10.448690 42 1 0 4.692297 8.523877 5.063961 43 1 0 4.965222 6.818259 5.512271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.184586 0.000000 3 F 5.673532 5.450388 0.000000 4 O 2.792475 4.939974 4.248115 0.000000 5 H 2.808505 4.491175 4.579880 0.966946 0.000000 6 N 6.807887 5.077272 5.467134 4.139596 4.676677 7 N 6.480501 5.138654 3.497998 4.006385 4.642572 8 N 5.294562 5.256601 3.650899 2.864331 3.633026 9 N 2.608634 7.767349 4.744758 4.200641 4.251362 10 N 9.344502 14.822634 11.579096 11.710937 11.628625 11 C 7.227923 5.002631 4.695073 4.564621 5.115294 12 C 5.551814 5.209100 4.883372 2.991482 3.670236 13 C 4.237342 5.748730 2.999349 2.346399 3.196894 14 C 3.329316 4.908334 2.858204 1.411380 1.952254 15 C 4.571874 3.623172 2.369211 2.466271 2.540583 16 C 5.108003 2.351719 3.638425 2.780904 2.517217 17 C 6.418447 1.348436 4.103258 4.169039 3.853011 18 C 7.156582 2.377081 3.636430 5.061752 4.855209 19 C 6.784235 3.622997 2.375067 4.880942 4.856568 20 C 5.589502 4.084666 1.371802 3.768453 3.895524 21 C 2.819540 5.864479 2.870660 2.397708 2.686600 22 C 1.778209 6.757262 4.184967 2.861895 2.979484 23 C 1.688213 8.547669 6.606411 4.430689 4.377821 24 C 2.563222 8.690858 6.066925 4.893522 4.873967 25 C 3.991603 9.935673 7.068824 6.351021 6.306708 26 C 4.678634 11.055008 8.413746 7.296999 7.237397 27 C 6.057732 12.240584 9.430138 8.637909 8.567087 28 C 6.761224 12.418289 9.291271 9.126686 9.057129 29 C 6.314984 11.441129 8.097652 8.398515 8.341559 30 C 5.006447 10.167826 6.896203 7.014189 6.971041 31 C 8.185157 13.735760 10.535451 10.551352 10.473988 32 H 8.266130 5.231744 5.243377 5.579959 6.066087 33 H 4.999129 5.609907 5.500118 2.667972 3.340674 34 H 4.807832 2.564210 4.533636 2.424931 2.014491 35 H 8.165481 2.598709 4.546649 6.106048 5.839737 36 H 3.767863 6.149550 2.201272 3.379653 3.645230 37 H 2.423329 9.327602 7.675913 5.207454 5.111265 38 H 4.387772 11.111600 8.789151 7.139025 7.082085 39 H 6.746025 13.123340 10.452198 9.423402 9.346147 40 H 7.152070 11.775942 8.240425 9.032588 8.977575 41 H 4.959976 9.452700 5.966839 6.583666 6.556126 42 H 4.876684 6.201711 2.363896 3.300518 4.067752 43 H 3.876165 6.621165 3.924300 2.496370 3.444743 6 7 8 9 10 6 N 0.000000 7 N 2.263137 0.000000 8 N 2.188427 1.351499 0.000000 9 N 7.957690 6.875223 6.012427 0.000000 10 N 15.525784 14.288923 13.507633 7.599136 0.000000 11 C 1.359476 1.320180 2.079936 7.939480 15.448201 12 C 1.320000 2.207773 1.346675 6.774284 14.310604 13 C 3.587268 2.426764 1.438553 4.661362 12.091774 14 C 4.253926 3.348896 2.457406 3.772720 11.363179 15 C 4.235228 3.165667 2.842974 4.680602 12.101869 16 C 4.067465 3.658747 3.396747 5.648565 13.010544 17 C 4.658655 4.207354 4.343109 6.724664 13.863651 18 C 5.374826 4.395703 4.830768 6.974716 13.858018 19 C 5.462161 3.958816 4.427360 6.232434 13.038335 20 C 4.920830 3.304597 3.459010 5.087573 12.172292 21 C 5.696891 4.547099 3.750961 2.376136 9.922667 22 C 6.689157 5.791191 4.833507 1.341409 8.896286 23 C 8.447232 7.936061 6.803716 2.307669 7.765669 24 C 8.835184 7.967745 6.983907 1.339481 6.854822 25 C 10.255842 9.267995 8.344139 2.435091 5.385607 26 C 11.251851 10.419433 9.410688 3.711414 4.830738 27 C 12.571543 11.640022 10.680449 4.853934 3.507133 28 C 12.976571 11.831210 10.994828 5.055316 2.592709 29 C 12.131034 10.837215 10.104121 4.215486 3.509456 30 C 10.760747 9.519596 8.755300 2.831290 4.831443 31 C 14.380484 13.180164 12.376499 6.453367 1.162852 32 H 2.151508 2.098883 3.122089 8.869707 16.336707 33 H 2.151652 3.232689 2.131501 6.587199 14.036954 34 H 3.903919 4.061739 3.539246 5.841847 13.225962 35 H 6.162810 5.275967 5.828559 7.921758 14.579333 36 H 6.192917 4.688109 4.159733 2.551685 9.717478 37 H 9.184103 8.844636 7.657383 3.343597 7.697350 38 H 11.096525 10.468519 9.367594 4.066973 5.631716 39 H 13.371529 12.538658 11.528710 5.817744 3.487059 40 H 12.631551 11.193467 10.570147 4.857849 3.490543 41 H 10.165013 8.786776 8.131824 2.472231 5.651898 42 H 4.212117 2.496962 2.050947 4.737960 11.929202 43 H 4.006808 3.240277 2.081169 4.590681 11.851674 11 12 13 14 15 11 C 0.000000 12 C 2.088235 0.000000 13 C 3.459460 2.512793 0.000000 14 C 4.244393 3.195677 1.548962 0.000000 15 C 3.952627 3.577913 2.536319 1.563048 0.000000 16 C 4.005566 3.659249 3.533959 2.558069 1.397185 17 C 4.378719 4.599291 4.665296 3.831495 2.399494 18 C 4.750403 5.376847 5.052856 4.362253 2.800218 19 C 4.664578 5.286431 4.393416 3.853187 2.416231 20 C 4.255222 4.455842 3.138229 2.584764 1.395322 21 C 5.592238 4.603306 2.500717 1.475174 2.445189 22 C 6.768500 5.494848 3.557016 2.561963 3.646635 23 C 8.787905 7.178137 5.602584 4.726266 5.884960 24 C 8.965875 7.595096 5.656811 4.783628 5.800165 25 C 10.322572 9.020691 6.976042 6.151217 7.075732 26 C 11.427209 9.981185 8.064412 7.280016 8.294536 27 C 12.690990 11.307194 9.306327 8.541409 9.491105 28 C 12.953836 11.752826 9.591688 8.827690 9.633350 29 C 11.997623 10.956939 8.703356 7.930104 8.613309 30 C 10.656619 9.585425 7.364814 6.556577 7.279741 31 C 14.325089 13.161700 10.965099 10.222404 10.987598 32 H 1.081420 3.132041 4.446854 5.196645 4.695517 33 H 3.148519 1.079619 2.840627 3.307674 3.990067 34 H 4.203564 3.430883 3.762310 2.779022 2.176989 35 H 5.498556 6.312009 6.123913 5.448736 3.885996 36 H 5.854905 5.209835 2.921019 2.195793 2.682769 37 H 9.630497 7.909890 6.515263 5.675805 6.850466 38 H 11.397600 9.806094 8.079393 7.320048 8.437161 39 H 13.558533 12.089514 10.171830 9.428022 10.429875 40 H 12.391519 11.505430 9.179549 8.430266 8.980157 41 H 9.954376 9.048343 6.760676 5.949814 6.530586 42 H 3.748857 3.337362 1.087725 2.182216 2.842347 43 H 4.127610 2.788585 1.092603 2.157078 3.473642 16 17 18 19 20 16 C 0.000000 17 C 1.388759 0.000000 18 C 2.434413 1.398843 0.000000 19 C 2.789596 2.389437 1.381526 0.000000 20 C 2.400791 2.736350 2.382689 1.367957 0.000000 21 C 3.578733 4.726316 5.029066 4.301373 3.011509 22 C 4.552369 5.748403 6.172261 5.545566 4.322314 23 C 6.519815 7.748987 8.350389 7.872320 6.702776 24 C 6.628760 7.755594 8.129706 7.483982 6.347505 25 C 7.939824 8.985764 9.243440 8.532357 7.464462 26 C 9.084169 10.175406 10.523636 9.868010 8.781409 27 C 10.311877 11.344866 11.605057 10.903656 9.868786 28 C 10.530120 11.458314 11.552874 10.767948 9.818578 29 C 9.568321 10.423550 10.406146 9.563899 8.666257 30 C 8.235468 9.142854 9.192149 8.372477 7.412267 31 C 11.892096 12.775732 12.810490 12.003834 11.103403 32 H 4.648891 4.725750 4.922067 4.923715 4.784156 33 H 4.001559 5.097917 6.033432 5.993473 5.069901 34 H 1.083533 2.133396 3.402412 3.871590 3.399814 35 H 3.401366 2.144259 1.090122 2.176480 3.387560 36 H 3.973214 4.903314 4.897972 3.937206 2.705127 37 H 7.382693 8.619506 9.299022 8.888947 7.733717 38 H 9.140304 10.302086 10.783355 10.207899 9.075998 39 H 11.207800 12.270046 12.588594 11.921430 10.870031 40 H 9.971553 10.724967 10.570156 9.672536 8.870857 41 H 7.542911 8.372895 8.311104 7.432605 6.522531 42 H 4.048552 4.998534 5.087640 4.176807 2.938269 43 H 4.386055 5.612900 6.099145 5.461044 4.173137 21 22 23 24 25 21 C 0.000000 22 C 1.382999 0.000000 23 C 3.795713 2.427630 0.000000 24 C 3.527047 2.223517 1.402559 0.000000 25 C 4.802289 3.603174 2.550777 1.469465 0.000000 26 C 6.015755 4.725806 3.019704 2.506241 1.401988 27 C 7.214981 5.984232 4.403677 3.775780 2.421983 28 C 7.410382 6.328385 5.212332 4.262145 2.792900 29 C 6.471176 5.548519 4.964979 3.755830 2.422388 30 C 5.105541 4.164004 3.788976 2.476818 1.402783 31 C 8.790068 7.742492 6.616720 5.691980 4.222756 32 H 6.505272 7.734203 9.814749 9.942103 11.276061 33 H 4.630456 5.275382 6.647902 7.242753 8.692123 34 H 3.897202 4.645440 6.320014 6.656114 8.030638 35 H 6.071345 7.181125 9.318115 9.067148 10.126393 36 H 1.084649 2.091183 4.462230 3.866773 4.921013 37 H 4.844586 3.492036 1.082176 2.236045 2.935007 38 H 6.193960 4.837655 2.717818 2.744141 2.167362 39 H 8.149889 6.874242 5.061959 4.654210 3.407203 40 H 6.957338 6.193923 5.911015 4.626025 3.408096 41 H 4.479112 3.776204 4.060918 2.666693 2.150180 42 H 2.687981 3.857976 6.042130 5.854579 7.046687 43 H 2.815695 3.506609 5.201869 5.398908 6.719148 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410516 1.401853 0.000000 29 C 2.794758 2.432086 1.402497 0.000000 30 C 2.420434 2.793955 2.409904 1.385814 0.000000 31 C 3.716641 2.449989 1.429857 2.451818 3.716858 32 H 12.415847 13.660540 13.869354 12.865671 11.540772 33 H 9.539742 10.896142 11.458963 10.772287 9.399597 34 H 9.063014 10.345182 10.701213 9.850979 8.498094 35 H 11.411332 12.451247 12.342536 11.170944 10.006580 36 H 6.241189 7.313942 7.305914 6.221450 4.923777 37 H 2.885886 4.216292 5.257255 5.294160 4.305097 38 H 1.085044 2.131999 3.387411 3.879658 3.410758 39 H 2.150343 1.084902 2.158721 3.413646 3.878825 40 H 3.879785 3.413552 2.159207 1.085055 2.150222 41 H 3.399305 3.878523 3.397576 2.148060 1.084648 42 H 8.212046 9.367985 9.510463 8.529971 7.247303 43 H 7.681536 8.944081 9.344924 8.578406 7.255497 31 32 33 34 35 31 C 0.000000 32 H 15.224870 0.000000 33 H 12.879959 4.164419 0.000000 34 H 12.090015 4.930253 3.519258 0.000000 35 H 13.560378 5.495304 6.991858 4.270998 0.000000 36 H 8.622814 6.667077 5.411531 4.528563 5.887096 37 H 6.588604 10.674746 7.274087 7.075612 10.253785 38 H 4.579922 12.420961 9.259504 8.993500 11.702334 39 H 2.670957 14.549443 11.613081 11.174972 13.441196 40 H 2.673367 13.205252 11.407793 10.353644 11.273378 41 H 4.596818 10.789330 8.972539 7.918537 9.103962 42 H 10.834366 4.591867 3.832377 4.506713 6.121717 43 H 10.722284 5.156819 2.778422 4.416075 7.177149 36 37 38 39 40 36 H 0.000000 37 H 5.541948 0.000000 38 H 6.589895 2.227128 0.000000 39 H 8.313065 4.665297 2.457345 0.000000 40 H 6.552308 6.318295 4.964643 4.307201 0.000000 41 H 4.123276 4.786363 4.304040 4.963410 2.483671 42 H 2.689906 7.016118 8.352179 10.281656 8.898550 43 H 3.390980 6.026506 7.596751 9.742087 9.143078 41 42 43 41 H 0.000000 42 H 6.549928 0.000000 43 H 6.785694 1.784546 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397995 0.0578379 0.0550017 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4754776415 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4306732030 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.002457 -0.001354 0.000716 Rot= 1.000000 0.000022 -0.000009 -0.000092 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3227 3200. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2617 608. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682302 A.U. after 8 cycles NFock= 8 Conv=0.32D-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 -0.000007085 0.000001869 0.000000502 2 9 0.000002196 0.000000582 0.000002442 3 9 -0.000003062 -0.000004862 -0.000003940 4 8 -0.000002002 -0.000009610 0.000010748 5 1 0.000000810 -0.000000037 -0.000005223 6 7 0.000012044 -0.000000112 -0.000008954 7 7 0.000025640 -0.000001996 0.000002446 8 7 -0.000013534 -0.000003141 -0.000008279 9 7 -0.000001128 -0.000000803 -0.000008663 10 7 -0.000001157 -0.000001892 -0.000001099 11 6 -0.000024940 0.000002706 -0.000001143 12 6 0.000006322 0.000005206 0.000006429 13 6 -0.000013532 -0.000000920 0.000005080 14 6 0.000010744 0.000019800 -0.000005807 15 6 -0.000001073 -0.000019038 0.000017399 16 6 0.000001475 0.000009770 0.000003867 17 6 -0.000002301 -0.000002927 -0.000008487 18 6 0.000004489 -0.000001633 0.000002895 19 6 -0.000002696 0.000003130 0.000002713 20 6 0.000001744 0.000012711 -0.000002999 21 6 -0.000002947 -0.000008903 -0.000007164 22 6 0.000001327 0.000005601 0.000003404 23 6 0.000008385 0.000001617 -0.000007700 24 6 -0.000006237 -0.000004417 0.000011900 25 6 -0.000000049 0.000002395 -0.000001452 26 6 0.000001327 -0.000001702 -0.000003435 27 6 -0.000000959 0.000003874 0.000003258 28 6 0.000000068 -0.000005403 -0.000004269 29 6 -0.000000889 0.000001133 0.000003344 30 6 0.000002696 -0.000004529 -0.000002025 31 6 0.000003770 0.000001750 0.000004864 32 1 -0.000000721 -0.000000081 -0.000001386 33 1 -0.000001072 0.000001795 0.000000600 34 1 -0.000004236 -0.000001667 -0.000002606 35 1 -0.000004949 -0.000000103 0.000001921 36 1 0.000003239 0.000001914 0.000000623 37 1 0.000001732 -0.000001234 0.000000991 38 1 0.000000480 -0.000000752 -0.000000159 39 1 0.000000831 -0.000001008 0.000000146 40 1 0.000000346 -0.000001003 0.000000303 41 1 -0.000000113 0.000000245 0.000000286 42 1 0.000002955 0.000000153 -0.000001093 43 1 0.000002065 0.000001525 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025640 RMS 0.000006213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012048 RMS 0.000003092 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.52D-08 DEPred=-1.50D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.80D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00023 0.00528 0.00597 0.01098 0.01217 Eigenvalues --- 0.01313 0.01475 0.01596 0.01647 0.01793 Eigenvalues --- 0.01823 0.01845 0.02017 0.02052 0.02062 Eigenvalues --- 0.02121 0.02126 0.02136 0.02165 0.02166 Eigenvalues --- 0.02175 0.02195 0.02200 0.02202 0.02214 Eigenvalues --- 0.02275 0.02316 0.02382 0.02429 0.02504 Eigenvalues --- 0.02558 0.02608 0.03405 0.04226 0.05497 Eigenvalues --- 0.05525 0.06322 0.06538 0.07244 0.07794 Eigenvalues --- 0.08301 0.08384 0.09654 0.12618 0.12909 Eigenvalues --- 0.15502 0.15797 0.15948 0.15987 0.16000 Eigenvalues --- 0.16003 0.16005 0.16012 0.16078 0.16148 Eigenvalues --- 0.16337 0.16507 0.19798 0.22046 0.22520 Eigenvalues --- 0.22908 0.23006 0.23519 0.23666 0.23840 Eigenvalues --- 0.23995 0.24262 0.24846 0.24985 0.25004 Eigenvalues --- 0.25089 0.25223 0.25593 0.25899 0.26440 Eigenvalues --- 0.27632 0.29196 0.33063 0.33264 0.34314 Eigenvalues --- 0.34457 0.34903 0.35050 0.35261 0.35303 Eigenvalues --- 0.35314 0.35385 0.35436 0.35602 0.35744 Eigenvalues --- 0.35887 0.35954 0.36321 0.38257 0.40259 Eigenvalues --- 0.40654 0.41125 0.41530 0.42165 0.42350 Eigenvalues --- 0.43457 0.44154 0.44566 0.45402 0.45739 Eigenvalues --- 0.46371 0.46511 0.46778 0.47941 0.48717 Eigenvalues --- 0.49291 0.51166 0.51509 0.52231 0.53520 Eigenvalues --- 0.54091 0.54592 0.54914 0.56482 0.57370 Eigenvalues --- 0.60160 0.67217 1.26388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.54340504D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.70977 -0.70977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00123484 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36033 -0.00000 0.00003 -0.00000 0.00003 3.36036 R2 3.19026 -0.00000 -0.00000 -0.00001 -0.00001 3.19025 R3 2.54817 -0.00000 -0.00001 -0.00000 -0.00001 2.54816 R4 2.59233 -0.00001 0.00003 0.00000 0.00003 2.59236 R5 1.82726 -0.00000 -0.00001 -0.00001 -0.00001 1.82725 R6 2.66712 0.00001 0.00002 0.00002 0.00004 2.66716 R7 2.56904 -0.00000 0.00000 0.00000 0.00000 2.56904 R8 2.49444 0.00001 -0.00001 0.00000 -0.00000 2.49444 R9 2.55396 0.00000 -0.00000 -0.00000 -0.00000 2.55396 R10 2.49478 0.00000 -0.00000 0.00000 0.00000 2.49478 R11 2.54485 -0.00000 0.00000 -0.00000 -0.00000 2.54484 R12 2.71847 0.00001 -0.00000 0.00001 0.00001 2.71848 R13 2.53489 -0.00000 -0.00002 -0.00001 -0.00002 2.53487 R14 2.53125 0.00001 0.00001 0.00000 0.00001 2.53127 R15 2.19747 -0.00000 0.00000 0.00000 0.00000 2.19747 R16 2.04359 0.00000 -0.00000 -0.00000 -0.00000 2.04359 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92711 -0.00000 -0.00002 -0.00001 -0.00003 2.92709 R19 2.05550 0.00000 -0.00000 -0.00000 -0.00001 2.05550 R20 2.06472 0.00000 -0.00000 -0.00000 -0.00000 2.06472 R21 2.95373 -0.00001 -0.00002 -0.00001 -0.00003 2.95371 R22 2.78768 -0.00001 0.00002 -0.00001 0.00001 2.78769 R23 2.64030 -0.00000 -0.00000 0.00000 0.00000 2.64030 R24 2.63678 0.00001 -0.00001 0.00002 0.00001 2.63679 R25 2.62437 0.00000 -0.00000 -0.00000 -0.00000 2.62437 R26 2.04758 0.00000 -0.00000 0.00000 0.00000 2.04758 R27 2.64343 -0.00000 0.00001 0.00000 0.00002 2.64345 R28 2.61071 -0.00000 0.00000 0.00000 0.00000 2.61071 R29 2.06003 0.00000 -0.00000 0.00000 -0.00000 2.06003 R30 2.58506 -0.00000 -0.00001 -0.00000 -0.00002 2.58504 R31 2.61349 -0.00000 0.00001 -0.00001 0.00000 2.61349 R32 2.04969 0.00000 -0.00000 0.00000 -0.00000 2.04969 R33 2.65045 0.00000 -0.00000 0.00000 0.00000 2.65045 R34 2.04502 0.00000 -0.00001 0.00000 -0.00001 2.04501 R35 2.77689 -0.00000 0.00001 -0.00000 0.00001 2.77690 R36 2.64937 -0.00000 0.00001 -0.00000 0.00001 2.64938 R37 2.65087 -0.00000 0.00001 -0.00000 0.00001 2.65088 R38 2.62051 0.00000 -0.00000 0.00000 0.00000 2.62051 R39 2.05044 0.00000 -0.00001 -0.00000 -0.00001 2.05043 R40 2.64912 -0.00000 0.00000 -0.00000 -0.00000 2.64912 R41 2.05017 0.00000 -0.00000 -0.00000 -0.00000 2.05016 R42 2.65034 -0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70204 0.00000 -0.00001 0.00000 -0.00001 2.70203 R44 2.61881 0.00000 -0.00001 0.00000 -0.00000 2.61881 R45 2.05046 -0.00000 -0.00000 -0.00000 -0.00000 2.05045 R46 2.04969 0.00000 -0.00000 0.00000 -0.00000 2.04968 A1 1.55102 0.00000 -0.00000 -0.00001 -0.00001 1.55101 A2 1.90074 0.00000 -0.00000 0.00001 0.00001 1.90075 A3 1.78706 -0.00000 0.00000 -0.00001 -0.00001 1.78706 A4 1.78447 0.00000 0.00000 -0.00000 -0.00000 1.78447 A5 1.91671 -0.00000 -0.00000 0.00000 -0.00000 1.91671 A6 2.10901 0.00000 -0.00000 0.00000 -0.00000 2.10901 A7 2.24910 0.00000 0.00001 0.00001 0.00003 2.24913 A8 1.95605 0.00000 0.00003 -0.00000 0.00002 1.95607 A9 2.01136 0.00000 -0.00000 0.00000 0.00000 2.01136 A10 2.15078 -0.00000 0.00001 -0.00001 -0.00000 2.15078 A11 2.12101 0.00000 -0.00000 -0.00000 -0.00000 2.12100 A12 1.92505 0.00000 0.00000 0.00001 0.00001 1.92506 A13 2.21936 0.00000 0.00001 0.00000 0.00001 2.21937 A14 2.13878 -0.00000 -0.00001 -0.00001 -0.00002 2.13876 A15 1.93085 0.00001 -0.00001 0.00002 0.00000 1.93085 A16 1.88050 -0.00000 -0.00001 -0.00001 -0.00002 1.88048 A17 1.91746 -0.00000 0.00002 -0.00001 0.00001 1.91747 A18 1.92844 0.00000 0.00000 0.00002 0.00002 1.92847 A19 1.88930 -0.00000 -0.00001 -0.00000 -0.00001 1.88928 A20 1.91750 -0.00000 0.00000 -0.00001 -0.00001 1.91750 A21 1.82849 -0.00000 -0.00003 -0.00001 -0.00003 1.82846 A22 1.95344 0.00000 -0.00002 0.00002 0.00001 1.95345 A23 1.96021 -0.00000 0.00004 -0.00004 -0.00001 1.96020 A24 1.90548 0.00001 0.00000 0.00006 0.00006 1.90554 A25 1.94681 0.00001 0.00002 0.00005 0.00006 1.94687 A26 1.87009 -0.00001 -0.00002 -0.00007 -0.00008 1.87001 A27 2.08506 0.00001 0.00000 0.00002 0.00002 2.08508 A28 2.12377 -0.00000 -0.00000 0.00001 0.00000 2.12377 A29 2.06947 -0.00001 -0.00000 -0.00002 -0.00002 2.06944 A30 2.07558 0.00000 0.00001 0.00001 0.00002 2.07560 A31 2.13266 0.00000 -0.00002 0.00001 -0.00001 2.13265 A32 2.07301 -0.00001 0.00002 -0.00002 -0.00000 2.07300 A33 2.06717 -0.00000 0.00001 -0.00000 0.00000 2.06717 A34 2.09110 0.00000 0.00000 0.00001 0.00001 2.09111 A35 2.12386 -0.00000 -0.00001 -0.00001 -0.00001 2.12385 A36 2.06815 0.00000 -0.00000 0.00001 0.00000 2.06816 A37 2.06727 -0.00000 -0.00001 -0.00001 -0.00002 2.06725 A38 2.14660 -0.00000 0.00001 0.00000 0.00001 2.14661 A39 2.09666 -0.00000 0.00000 -0.00001 -0.00001 2.09665 A40 2.05569 -0.00000 -0.00001 -0.00001 -0.00002 2.05568 A41 2.09785 0.00000 0.00000 -0.00001 -0.00000 2.09785 A42 2.12837 0.00000 0.00001 0.00002 0.00002 2.12839 A43 2.22248 0.00000 0.00001 -0.00003 -0.00002 2.22246 A44 2.04769 -0.00000 -0.00002 0.00001 -0.00001 2.04768 A45 2.01301 0.00000 0.00001 0.00002 0.00003 2.01304 A46 1.96757 0.00000 -0.00002 0.00001 -0.00001 1.96756 A47 2.19511 -0.00001 -0.00000 -0.00003 -0.00003 2.19509 A48 2.11909 0.00001 0.00001 0.00002 0.00004 2.11913 A49 1.94996 0.00000 0.00002 0.00001 0.00003 1.94999 A50 2.10213 -0.00000 -0.00004 -0.00000 -0.00004 2.10208 A51 2.23097 -0.00000 0.00003 -0.00001 0.00002 2.23099 A52 2.00010 -0.00000 -0.00002 -0.00001 -0.00003 2.00007 A53 2.09669 0.00000 -0.00001 0.00000 -0.00001 2.09668 A54 2.18631 0.00000 0.00004 0.00000 0.00004 2.18635 A55 2.12156 -0.00000 0.00004 -0.00000 0.00004 2.12160 A56 2.07938 0.00000 -0.00002 0.00000 -0.00001 2.07936 A57 2.08224 -0.00000 -0.00002 0.00000 -0.00002 2.08222 A58 2.10432 -0.00000 0.00001 -0.00000 0.00001 2.10433 A59 2.10710 0.00000 0.00004 0.00000 0.00004 2.10714 A60 2.07171 0.00000 -0.00005 0.00000 -0.00004 2.07166 A61 2.08801 0.00000 0.00001 -0.00000 0.00001 2.08802 A62 2.10191 -0.00000 -0.00001 -0.00000 -0.00001 2.10191 A63 2.09326 0.00000 -0.00000 0.00000 -0.00000 2.09325 A64 2.09932 0.00000 -0.00001 0.00000 -0.00001 2.09931 A65 2.09103 0.00000 0.00000 -0.00000 0.00000 2.09104 A66 2.09283 -0.00000 0.00001 -0.00000 0.00001 2.09284 A67 2.08745 -0.00000 0.00000 -0.00000 0.00000 2.08745 A68 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A69 2.10284 0.00000 -0.00001 0.00000 -0.00001 2.10284 A70 2.10503 0.00000 0.00002 0.00000 0.00002 2.10504 A71 2.07834 0.00000 -0.00001 0.00000 -0.00001 2.07833 A72 2.09982 -0.00000 -0.00000 -0.00000 -0.00001 2.09981 A73 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 A74 3.14146 -0.00000 0.00001 -0.00000 0.00000 3.14146 D1 -0.00729 -0.00000 0.00009 -0.00024 -0.00015 -0.00743 D2 3.07760 -0.00000 0.00006 -0.00011 -0.00005 3.07755 D3 0.00024 0.00000 -0.00008 0.00024 0.00016 0.00040 D4 3.12611 0.00000 0.00015 0.00008 0.00023 3.12634 D5 -2.88107 0.00000 -0.00015 0.00007 -0.00008 -2.88115 D6 -0.81844 0.00001 -0.00017 0.00014 -0.00002 -0.81846 D7 1.28606 -0.00000 -0.00017 0.00004 -0.00014 1.28592 D8 0.00358 0.00001 -0.00000 0.00008 0.00007 0.00365 D9 3.13643 -0.00000 0.00003 -0.00005 -0.00002 3.13642 D10 -0.01129 -0.00000 -0.00005 0.00007 0.00002 -0.01127 D11 3.12987 -0.00000 0.00000 -0.00005 -0.00005 3.12982 D12 -0.01221 0.00001 -0.00008 0.00022 0.00014 -0.01208 D13 -3.02692 0.00001 -0.00015 0.00009 -0.00006 -3.02697 D14 0.00533 -0.00001 0.00005 -0.00018 -0.00013 0.00520 D15 -3.12768 -0.00000 0.00002 -0.00006 -0.00004 -3.12773 D16 0.01559 -0.00000 0.00009 -0.00019 -0.00010 0.01549 D17 -3.12559 -0.00000 0.00004 -0.00007 -0.00004 -3.12563 D18 3.01718 -0.00000 0.00016 -0.00005 0.00011 3.01729 D19 -0.12400 0.00000 0.00011 0.00007 0.00017 -0.12383 D20 1.75020 0.00000 0.00001 0.00009 0.00010 1.75030 D21 -0.35951 -0.00000 0.00002 0.00007 0.00008 -0.35943 D22 -2.44808 0.00000 0.00000 0.00009 0.00009 -2.44799 D23 -1.23789 -0.00000 -0.00007 -0.00006 -0.00013 -1.23802 D24 2.93558 -0.00000 -0.00006 -0.00009 -0.00015 2.93543 D25 0.84701 0.00000 -0.00007 -0.00006 -0.00014 0.84687 D26 0.01255 0.00000 -0.00008 0.00017 0.00009 0.01264 D27 -3.07513 -0.00000 -0.00005 0.00005 0.00000 -3.07513 D28 -0.01262 0.00000 0.00002 0.00002 0.00004 -0.01258 D29 -3.14030 -0.00000 -0.00009 -0.00004 -0.00013 -3.14042 D30 1.20765 0.00000 -0.00001 0.00004 0.00002 1.20767 D31 -0.88729 -0.00000 0.00002 -0.00002 0.00000 -0.88728 D32 -2.95067 0.00000 0.00002 0.00001 0.00003 -2.95064 D33 -2.99454 0.00000 -0.00003 0.00004 0.00002 -2.99453 D34 1.19371 -0.00000 0.00000 -0.00001 -0.00000 1.19370 D35 -0.86968 0.00000 0.00001 0.00001 0.00002 -0.86966 D36 -0.89414 0.00000 -0.00003 0.00004 0.00001 -0.89413 D37 -2.98908 -0.00000 0.00001 -0.00001 -0.00001 -2.98908 D38 1.23072 0.00000 0.00001 0.00001 0.00002 1.23074 D39 -0.08478 -0.00000 0.00007 0.00004 0.00010 -0.08468 D40 -3.11875 -0.00000 0.00008 -0.00000 0.00008 -3.11867 D41 1.93143 -0.00000 0.00003 0.00008 0.00010 1.93154 D42 -1.10254 -0.00000 0.00004 0.00004 0.00008 -1.10246 D43 -2.24090 0.00000 0.00004 0.00012 0.00017 -2.24074 D44 1.00831 0.00000 0.00006 0.00008 0.00014 1.00845 D45 0.13582 -0.00000 0.00017 -0.00029 -0.00012 0.13570 D46 -3.00831 -0.00000 0.00014 -0.00019 -0.00006 -3.00837 D47 -1.91093 -0.00000 0.00017 -0.00028 -0.00012 -1.91104 D48 1.22812 -0.00000 0.00013 -0.00019 -0.00006 1.22807 D49 2.28778 -0.00001 0.00016 -0.00034 -0.00017 2.28760 D50 -0.85636 -0.00001 0.00013 -0.00024 -0.00011 -0.85647 D51 -3.06380 -0.00000 0.00003 -0.00004 -0.00001 -3.06381 D52 0.01021 -0.00000 0.00005 -0.00003 0.00002 0.01023 D53 -0.02647 -0.00000 0.00001 0.00000 0.00001 -0.02646 D54 3.04753 0.00000 0.00003 0.00001 0.00005 3.04758 D55 0.02260 0.00000 -0.00007 0.00005 -0.00002 0.02258 D56 3.11018 0.00000 -0.00006 0.00008 0.00002 3.11020 D57 -3.01230 0.00000 -0.00006 0.00001 -0.00004 -3.01235 D58 0.07528 0.00000 -0.00004 0.00004 -0.00000 0.07527 D59 3.13742 0.00000 0.00002 0.00001 0.00003 3.13745 D60 -0.05366 -0.00000 0.00001 -0.00005 -0.00004 -0.05370 D61 0.06108 -0.00000 -0.00000 -0.00000 -0.00000 0.06107 D62 -3.13000 -0.00000 -0.00001 -0.00006 -0.00007 -3.13007 D63 -3.10531 -0.00000 -0.00001 -0.00000 -0.00002 -3.10533 D64 0.08659 0.00000 -0.00003 0.00004 0.00001 0.08660 D65 0.08643 0.00000 -0.00001 0.00005 0.00004 0.08648 D66 -3.00485 0.00000 -0.00002 0.00010 0.00007 -3.00477 D67 -0.03777 -0.00000 -0.00002 -0.00001 -0.00003 -0.03781 D68 3.05108 -0.00000 -0.00000 -0.00006 -0.00006 3.05101 D69 3.04364 -0.00000 0.00006 -0.00001 0.00005 3.04369 D70 -0.04266 -0.00000 0.00005 -0.00003 0.00001 -0.04265 D71 0.06817 -0.00000 0.00003 -0.00004 -0.00001 0.06816 D72 -3.13471 0.00000 -0.00001 0.00010 0.00009 -3.13461 D73 -3.07092 -0.00000 0.00006 -0.00013 -0.00007 -3.07099 D74 0.00938 0.00000 0.00003 0.00001 0.00003 0.00942 D75 0.00696 -0.00000 0.00005 -0.00020 -0.00015 0.00680 D76 3.13381 -0.00000 0.00016 -0.00014 0.00002 3.13383 D77 -3.11748 -0.00000 -0.00019 -0.00003 -0.00023 -3.11770 D78 0.00938 -0.00000 -0.00008 0.00003 -0.00006 0.00932 D79 -2.99011 -0.00000 -0.00197 -0.00002 -0.00198 -2.99209 D80 0.14909 -0.00000 -0.00195 -0.00002 -0.00197 0.14711 D81 0.16698 -0.00000 -0.00208 -0.00008 -0.00216 0.16482 D82 -2.97701 -0.00000 -0.00207 -0.00008 -0.00215 -2.97916 D83 -3.13914 0.00000 -0.00005 0.00000 -0.00004 -3.13918 D84 0.01487 -0.00000 -0.00019 -0.00000 -0.00019 0.01468 D85 0.00486 0.00000 -0.00006 0.00000 -0.00006 0.00480 D86 -3.12432 -0.00000 -0.00020 -0.00000 -0.00021 -3.12453 D87 3.13939 0.00000 0.00005 -0.00000 0.00005 3.13944 D88 -0.00022 0.00000 0.00002 0.00000 0.00002 -0.00020 D89 -0.00455 0.00000 0.00006 -0.00000 0.00006 -0.00448 D90 3.13903 0.00000 0.00003 0.00000 0.00003 3.13906 D91 -0.00183 -0.00000 0.00001 -0.00000 0.00001 -0.00182 D92 -3.13918 -0.00000 -0.00003 -0.00000 -0.00004 -3.13922 D93 3.12759 0.00000 0.00015 0.00000 0.00016 3.12775 D94 -0.00975 0.00000 0.00011 0.00000 0.00011 -0.00964 D95 -0.00156 0.00000 0.00004 -0.00000 0.00004 -0.00152 D96 -3.14121 0.00000 0.00002 -0.00000 0.00002 -3.14118 D97 3.13581 0.00000 0.00008 -0.00000 0.00008 3.13589 D98 -0.00384 0.00000 0.00007 -0.00000 0.00007 -0.00377 D99 0.00186 -0.00000 -0.00003 0.00000 -0.00003 0.00183 D100 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D101 3.14151 -0.00000 -0.00002 0.00000 -0.00002 3.14149 D102 -0.00171 -0.00000 0.00001 0.00000 0.00001 -0.00169 D103 0.00122 0.00000 -0.00002 -0.00000 -0.00002 0.00120 D104 3.14080 -0.00000 0.00001 -0.00000 0.00001 3.14081 D105 -3.13874 -0.00000 -0.00005 -0.00000 -0.00005 -3.13879 D106 0.00084 -0.00000 -0.00001 -0.00000 -0.00002 0.00083 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.007608 0.000006 NO RMS Displacement 0.001235 0.000004 NO Predicted change in Energy=-1.271708D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182308 5.330795 7.762697 2 9 0 -0.082658 7.404163 1.267877 3 9 0 2.977028 10.137771 4.855713 4 8 0 2.683571 5.905547 5.076502 5 1 0 1.733866 5.732846 5.019890 6 7 0 4.841398 6.197737 1.555778 7 7 0 4.817587 8.210708 2.589793 8 7 0 4.678178 7.211068 3.488585 9 7 0 1.867042 7.712200 8.779791 10 7 0 -0.063249 9.159700 15.985718 11 6 0 4.915046 7.551118 1.450354 12 6 0 4.683226 6.022994 2.854563 13 6 0 4.396574 7.495700 4.870297 14 6 0 2.890168 7.298471 5.172093 15 6 0 2.047712 8.087121 4.117876 16 6 0 1.300675 7.383680 3.169597 17 6 0 0.631420 8.093123 2.180944 18 6 0 0.635415 9.491618 2.149609 19 6 0 1.410781 10.169341 3.070542 20 6 0 2.118061 9.476852 4.014730 21 6 0 2.529940 7.828171 6.500930 22 6 0 2.182596 7.103812 7.626694 23 6 0 1.763839 5.489225 9.390526 24 6 0 1.641241 6.834884 9.766483 25 6 0 1.279714 7.311306 11.108745 26 6 0 1.209840 6.437922 12.203230 27 6 0 0.863729 6.909233 13.460627 28 6 0 0.583759 8.271419 13.637429 29 6 0 0.654473 9.154844 12.550434 30 6 0 1.000999 8.673017 11.298141 31 6 0 0.226992 8.761468 14.932438 32 1 0 5.052008 8.065646 0.509095 33 1 0 4.569957 5.085233 3.377390 34 1 0 1.275323 6.300787 3.142338 35 1 0 -0.010133 9.996731 1.430936 36 1 0 2.535555 8.905610 6.625662 37 1 0 1.609422 4.611799 10.004836 38 1 0 1.436127 5.383207 12.086255 39 1 0 0.812485 6.231774 14.306458 40 1 0 0.436773 10.208084 12.694082 41 1 0 1.058451 9.345892 10.449379 42 1 0 4.692198 8.524446 5.063758 43 1 0 4.965565 6.818937 5.512183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.184121 0.000000 3 F 5.673548 5.450400 0.000000 4 O 2.792355 4.939990 4.248127 0.000000 5 H 2.808155 4.491175 4.579931 0.966939 0.000000 6 N 6.807950 5.077861 5.467112 4.139697 4.676853 7 N 6.480550 5.139103 3.497946 4.006434 4.642683 8 N 5.294603 5.256842 3.650827 2.864319 3.633044 9 N 2.608632 7.766922 4.744876 4.200603 4.251169 10 N 9.344577 14.822184 11.579159 11.710915 11.628514 11 C 7.227956 5.003193 4.695014 4.564683 5.115428 12 C 5.551892 5.209496 4.883350 2.991559 3.670361 13 C 4.237424 5.748854 2.999309 2.346377 3.196881 14 C 3.329270 4.908336 2.858192 1.411402 1.952276 15 C 4.571670 3.623175 2.369219 2.466283 2.540618 16 C 5.107659 2.351715 3.638429 2.780930 2.517239 17 C 6.418074 1.348431 4.103273 4.169062 3.853039 18 C 7.156262 2.377088 3.636436 5.061774 4.855252 19 C 6.784032 3.623006 2.375071 4.880964 4.856627 20 C 5.589380 4.084655 1.371820 3.768472 3.895578 21 C 2.819537 5.864323 2.870693 2.397724 2.686559 22 C 1.778226 6.756932 4.185016 2.861869 2.979318 23 C 1.688208 8.547161 6.606462 4.430579 4.377523 24 C 2.563240 8.690351 6.067046 4.893469 4.873727 25 C 3.991634 9.935158 7.068960 6.350979 6.306501 26 C 4.678650 11.053783 8.414145 7.296955 7.236858 27 C 6.057766 12.239434 9.430484 8.637867 8.566625 28 C 6.761295 12.417812 9.291369 9.126666 9.056991 29 C 6.315067 11.441344 8.097478 8.398502 8.341718 30 C 5.006527 10.168112 6.896019 7.014181 6.971237 31 C 8.185229 13.735297 10.535525 10.551329 10.473864 32 H 8.266155 5.232409 5.243313 5.580030 6.066242 33 H 4.999209 5.610197 5.500091 2.668024 3.340752 34 H 4.807413 2.564206 4.533641 2.424948 2.014453 35 H 8.165106 2.598704 4.546661 6.106062 5.839764 36 H 3.767881 6.149410 2.201327 3.379672 3.645221 37 H 2.423292 9.327105 7.675948 5.207308 5.110961 38 H 4.387789 11.109827 8.789823 7.139019 7.081272 39 H 6.746036 13.121752 10.452686 9.423347 9.345492 40 H 7.152160 11.776669 8.240016 9.032577 8.977941 41 H 4.960072 9.453699 5.966331 6.583676 6.556648 42 H 4.876804 6.201855 2.363875 3.300512 4.067762 43 H 3.876324 6.621267 3.924269 2.496316 3.444681 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188429 1.351497 0.000000 9 N 7.957811 6.875341 6.012527 0.000000 10 N 15.525848 14.288946 13.507651 7.599122 0.000000 11 C 1.359477 1.320181 2.079934 7.939580 15.448228 12 C 1.319998 2.207770 1.346674 6.774411 14.310667 13 C 3.587285 2.426765 1.438556 4.661497 12.091795 14 C 4.254015 3.348939 2.457401 3.772724 11.363157 15 C 4.235422 3.165837 2.843032 4.680456 12.101746 16 C 4.067873 3.659074 3.396922 5.648273 13.010285 17 C 4.659103 4.207729 4.343294 6.724333 13.863331 18 C 5.375181 4.396027 4.830911 6.974422 13.857714 19 C 5.462352 3.959002 4.427418 6.232274 13.038171 20 C 4.920935 3.304695 3.459018 5.087516 12.172233 21 C 5.696989 4.547160 3.750995 2.376151 9.922641 22 C 6.689262 5.791267 4.833568 1.341396 8.896279 23 C 8.447286 7.936109 6.803750 2.307654 7.765771 24 C 8.835306 7.967870 6.984017 1.339488 6.854848 25 C 10.255965 9.268119 8.344246 2.435097 5.385627 26 C 11.252295 10.420019 9.411278 3.711554 4.830740 27 C 12.571933 11.640527 10.680952 4.854030 3.507133 28 C 12.976669 11.831283 10.994892 5.055313 2.592706 29 C 12.130841 10.836849 10.103741 4.215364 3.509462 30 C 10.760545 9.519213 8.754891 2.831128 4.831445 31 C 14.380560 13.180204 12.376533 6.453355 1.162853 32 H 2.151508 2.098881 3.122085 8.869800 16.336728 33 H 2.151654 3.232681 2.131490 6.587310 14.037017 34 H 3.904444 4.062111 3.539481 5.841499 13.225641 35 H 6.163221 5.276335 5.828732 7.921398 14.578928 36 H 6.192997 4.688155 4.159755 2.551746 9.717458 37 H 9.184087 8.844622 7.657349 3.343589 7.697544 38 H 11.097310 10.469567 9.368666 4.067259 5.631682 39 H 13.372103 12.539429 11.529483 5.817886 3.487059 40 H 12.631129 11.192752 10.569427 4.857651 3.490559 41 H 10.164532 8.785946 8.130962 2.471900 5.651896 42 H 4.212097 2.496930 2.050934 4.738159 11.929251 43 H 4.006801 3.240261 2.081179 4.590863 11.851712 11 12 13 14 15 11 C 0.000000 12 C 2.088230 0.000000 13 C 3.459464 2.512811 0.000000 14 C 4.244443 3.195754 1.548948 0.000000 15 C 3.952794 3.578061 2.536350 1.563034 0.000000 16 C 4.005935 3.659558 3.534052 2.558073 1.397185 17 C 4.379154 4.599601 4.665396 3.831499 2.399505 18 C 4.750762 5.377089 5.052934 4.362248 2.800226 19 C 4.664759 5.286562 4.393453 3.853180 2.416242 20 C 4.255303 4.455917 3.138244 2.584759 1.395328 21 C 5.592299 4.603401 2.500764 1.475180 2.445107 22 C 6.768570 5.494957 3.557105 2.561956 3.646491 23 C 8.787937 7.178199 5.602652 4.726221 5.884768 24 C 8.965979 7.595227 5.656958 4.783634 5.800007 25 C 10.322677 9.020819 6.976177 6.151225 7.075590 26 C 11.427690 9.981691 8.065115 7.280174 8.294266 27 C 12.691408 11.307633 9.306917 8.541531 9.490850 28 C 12.953906 11.752926 9.591762 8.827688 9.633225 29 C 11.997341 10.956700 8.702907 7.929967 8.613315 30 C 10.656328 9.585168 7.364318 6.556432 7.279773 31 C 14.325131 13.161775 10.965138 10.222387 10.987471 32 H 1.081419 3.132036 4.446855 5.196697 4.695696 33 H 3.148514 1.079617 2.840632 3.307730 3.990160 34 H 4.204013 3.431295 3.762429 2.779029 2.176982 35 H 5.498982 6.312284 6.124004 5.448726 3.885998 36 H 5.854950 5.209909 2.921051 2.195794 2.682705 37 H 9.630468 7.909877 6.515259 5.675731 6.850275 38 H 11.398469 9.806993 8.080651 7.320390 8.436839 39 H 13.559170 12.090167 10.172725 9.428215 10.429541 40 H 12.390957 11.504933 9.178706 8.430024 8.980251 41 H 9.953742 9.047755 6.759617 5.949527 6.530779 42 H 3.748829 3.337348 1.087722 2.182216 2.842403 43 H 4.127602 2.788582 1.092601 2.157055 3.473651 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.434409 1.398851 0.000000 19 C 2.789595 2.389449 1.381528 0.000000 20 C 2.400779 2.736344 2.382674 1.367947 0.000000 21 C 3.578610 4.726188 5.028944 4.301297 3.011475 22 C 4.552124 5.748137 6.172021 5.545420 4.322241 23 C 6.519467 7.748596 8.350053 7.872124 6.702673 24 C 6.628429 7.755211 8.129372 7.483805 6.347441 25 C 7.939506 8.985386 9.243106 8.532189 7.464413 26 C 9.083460 10.174501 10.522848 9.867616 8.781315 27 C 10.311223 11.344020 11.604308 10.903276 9.868686 28 C 10.529842 11.457972 11.552557 10.767784 9.818528 29 C 9.568423 10.423728 10.406294 9.563972 8.666258 30 C 8.235620 9.143093 9.192356 8.372591 7.412291 31 C 11.891826 12.775400 12.810178 12.003667 11.103344 32 H 4.649285 4.726249 4.922496 4.923930 4.784248 33 H 4.001781 5.098134 6.033597 5.993556 5.069943 34 H 1.083533 2.133391 3.402410 3.871591 3.399804 35 H 3.401352 2.144254 1.090121 2.176488 3.387548 36 H 3.973108 4.903201 4.897856 3.937132 2.705103 37 H 7.382354 8.619130 9.298706 8.888766 7.733617 38 H 9.139313 10.300795 10.782260 10.207389 9.075928 39 H 11.206913 12.268883 12.587571 11.920914 10.869900 40 H 9.971930 10.725530 10.570653 9.672781 8.870883 41 H 7.543486 8.373697 8.311822 7.432996 6.522624 42 H 4.048658 4.998658 5.087748 4.176876 2.938319 43 H 4.386122 5.612978 6.099207 5.461072 4.173147 21 22 23 24 25 21 C 0.000000 22 C 1.383000 0.000000 23 C 3.795701 2.427623 0.000000 24 C 3.527072 2.223530 1.402560 0.000000 25 C 4.802309 3.603183 2.550810 1.469472 0.000000 26 C 6.015952 4.725923 3.019643 2.506277 1.401991 27 C 7.215129 5.984316 4.403673 3.775811 2.421993 28 C 7.410379 6.328390 5.212426 4.262174 2.792922 29 C 6.471008 5.548433 4.965126 3.755837 2.422401 30 C 5.105356 4.163904 3.789123 2.476816 1.402787 31 C 8.790048 7.742487 6.616817 5.692005 4.222774 32 H 6.505329 7.734266 9.814776 9.942200 11.276162 33 H 4.630539 5.275485 6.647956 7.242870 8.692236 34 H 3.897064 4.645153 6.319584 6.655709 8.030244 35 H 6.071200 7.180840 9.317708 9.066734 10.125968 36 H 1.084649 2.091200 4.462253 3.866840 4.921075 37 H 4.844560 3.492022 1.082173 2.236053 2.935074 38 H 6.194363 4.837911 2.717644 2.744227 2.167384 39 H 8.150117 6.874366 5.061901 4.654241 3.407207 40 H 6.957044 6.193772 5.911194 4.626019 3.408103 41 H 4.478728 3.776000 4.061111 2.666674 2.150177 42 H 2.688052 3.858101 6.042249 5.854791 7.046888 43 H 2.815749 3.506740 5.201992 5.399115 6.719332 26 27 28 29 30 26 C 0.000000 27 C 1.386713 0.000000 28 C 2.410521 1.401853 0.000000 29 C 2.794753 2.432079 1.402497 0.000000 30 C 2.420423 2.793944 2.409905 1.385812 0.000000 31 C 3.716642 2.449988 1.429852 2.451821 3.716856 32 H 12.416302 13.660935 13.869418 12.865400 11.540498 33 H 9.540211 10.896549 11.459057 10.772071 9.399360 34 H 9.062167 10.344404 10.700869 9.851060 8.498227 35 H 11.410337 12.450291 12.342119 11.171111 10.006815 36 H 6.241495 7.314182 7.305928 6.221215 4.923517 37 H 2.885711 4.216248 5.257427 5.294455 4.305382 38 H 1.085041 2.131969 3.387394 3.879651 3.410764 39 H 2.150339 1.084900 2.158719 3.413639 3.878812 40 H 3.879779 3.413546 2.159208 1.085054 2.150216 41 H 3.399294 3.878509 3.397571 2.148053 1.084646 42 H 8.212945 9.368751 9.510580 8.529417 7.246693 43 H 7.682496 8.944884 9.345028 8.577817 7.254840 31 32 33 34 35 31 C 0.000000 32 H 15.224906 0.000000 33 H 12.880031 4.164415 0.000000 34 H 12.089682 4.930725 3.519579 0.000000 35 H 13.559965 5.495831 6.992048 4.270984 0.000000 36 H 8.622805 6.667119 5.411594 4.528448 5.886957 37 H 6.588788 10.674716 7.274061 7.075181 10.253401 38 H 4.579892 12.421784 9.260347 8.992301 11.700945 39 H 2.670956 14.550048 11.613686 11.173924 13.439892 40 H 2.673376 13.204709 11.407347 10.354031 11.273990 41 H 4.596813 10.788734 8.972008 7.919126 9.104822 42 H 10.834440 4.591832 3.832358 4.506835 6.121842 43 H 10.722346 5.156807 2.778413 4.416168 7.177223 36 37 38 39 40 36 H 0.000000 37 H 5.541963 0.000000 38 H 6.590458 2.226523 0.000000 39 H 8.313423 4.665124 2.457295 0.000000 40 H 6.551873 6.318667 4.964635 4.307198 0.000000 41 H 4.122681 4.786734 4.304053 4.963395 2.483656 42 H 2.689970 7.016165 8.353732 10.282802 8.897478 43 H 3.391015 6.026532 7.598465 9.743311 9.141987 41 42 43 41 H 0.000000 42 H 6.548573 0.000000 43 H 6.784316 1.784538 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397742 0.0578377 0.0550037 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4698230739 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4250206459 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.001662 -0.000948 0.000506 Rot= 1.000000 0.000016 -0.000007 -0.000064 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2065 674. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2623 609. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682304 A.U. after 8 cycles NFock= 8 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 0.000006684 0.000007935 0.000008912 2 9 0.000001859 -0.000000114 0.000000309 3 9 -0.000007844 -0.000010401 -0.000011385 4 8 0.000004846 0.000002841 0.000008880 5 1 -0.000005892 -0.000000124 -0.000009838 6 7 0.000006764 0.000002927 -0.000009559 7 7 0.000005713 -0.000001210 -0.000000161 8 7 0.000002408 -0.000004500 -0.000006273 9 7 0.000003367 0.000000232 -0.000003713 10 7 -0.000000267 -0.000002698 -0.000003677 11 6 -0.000009623 0.000002025 -0.000000726 12 6 -0.000003462 0.000005504 0.000010705 13 6 -0.000012281 0.000000896 0.000003840 14 6 0.000005342 0.000005581 -0.000001314 15 6 -0.000003018 -0.000013073 0.000008663 16 6 0.000002420 0.000003683 0.000005135 17 6 -0.000002196 0.000005139 -0.000002760 18 6 0.000005377 -0.000007597 0.000001307 19 6 -0.000008273 0.000004658 -0.000003635 20 6 0.000012778 0.000014393 0.000012690 21 6 -0.000000700 -0.000010181 -0.000008388 22 6 -0.000008825 -0.000001604 -0.000001352 23 6 -0.000004954 -0.000001064 -0.000009600 24 6 0.000000808 -0.000002896 0.000011431 25 6 0.000000912 0.000003742 -0.000002623 26 6 0.000000697 -0.000000690 -0.000001446 27 6 -0.000000348 0.000004473 0.000000630 28 6 0.000000977 -0.000005811 -0.000007013 29 6 -0.000000855 -0.000000718 0.000004455 30 6 0.000001965 -0.000005033 -0.000002720 31 6 0.000002136 0.000003423 0.000009684 32 1 -0.000000263 0.000000003 -0.000002006 33 1 -0.000000269 -0.000000350 0.000000503 34 1 -0.000003656 -0.000002004 -0.000004184 35 1 -0.000004505 0.000001670 0.000001795 36 1 0.000004400 0.000002100 0.000001845 37 1 0.000001203 -0.000001438 0.000001000 38 1 0.000000805 -0.000001748 -0.000000550 39 1 0.000000760 -0.000001512 0.000000830 40 1 0.000000125 -0.000000237 0.000000444 41 1 0.000000092 0.000000634 0.000000177 42 1 0.000001798 0.000002431 0.000000366 43 1 0.000002998 0.000000712 -0.000000675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014393 RMS 0.000005212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016784 RMS 0.000002998 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.47D-08 DEPred=-1.27D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.24D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00025 0.00485 0.00559 0.01027 0.01111 Eigenvalues --- 0.01302 0.01505 0.01585 0.01673 0.01793 Eigenvalues --- 0.01824 0.01849 0.02016 0.02051 0.02062 Eigenvalues --- 0.02103 0.02124 0.02128 0.02153 0.02166 Eigenvalues --- 0.02166 0.02194 0.02197 0.02200 0.02226 Eigenvalues --- 0.02268 0.02301 0.02390 0.02489 0.02505 Eigenvalues --- 0.02539 0.02682 0.03583 0.04624 0.05519 Eigenvalues --- 0.05532 0.06430 0.06550 0.07184 0.07524 Eigenvalues --- 0.08063 0.08384 0.09409 0.12598 0.12955 Eigenvalues --- 0.15677 0.15830 0.15908 0.15987 0.16000 Eigenvalues --- 0.16003 0.16005 0.16017 0.16117 0.16158 Eigenvalues --- 0.16344 0.16490 0.20036 0.22041 0.22440 Eigenvalues --- 0.22964 0.22993 0.23384 0.23664 0.23858 Eigenvalues --- 0.23997 0.24267 0.24872 0.24985 0.24988 Eigenvalues --- 0.25087 0.25264 0.25558 0.25897 0.27001 Eigenvalues --- 0.27422 0.29148 0.33044 0.33298 0.34296 Eigenvalues --- 0.34450 0.34904 0.35012 0.35256 0.35295 Eigenvalues --- 0.35311 0.35385 0.35461 0.35602 0.35740 Eigenvalues --- 0.35897 0.35950 0.36358 0.38618 0.40238 Eigenvalues --- 0.40775 0.41398 0.41571 0.41864 0.42341 Eigenvalues --- 0.43684 0.44246 0.44643 0.45381 0.45769 Eigenvalues --- 0.46365 0.46527 0.46763 0.48300 0.48759 Eigenvalues --- 0.49817 0.51453 0.51749 0.52221 0.53636 Eigenvalues --- 0.54183 0.54450 0.56202 0.56494 0.58754 Eigenvalues --- 0.60466 0.67263 1.26550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.03786426D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.38116 -0.38116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077385 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36036 -0.00001 0.00001 0.00001 0.00002 3.36038 R2 3.19025 -0.00000 -0.00000 -0.00000 -0.00001 3.19024 R3 2.54816 -0.00000 -0.00000 -0.00001 -0.00001 2.54815 R4 2.59236 -0.00002 0.00001 0.00000 0.00001 2.59238 R5 1.82725 0.00001 -0.00000 -0.00000 -0.00001 1.82724 R6 2.66716 -0.00000 0.00002 0.00001 0.00003 2.66719 R7 2.56904 -0.00000 0.00000 -0.00000 -0.00000 2.56904 R8 2.49444 0.00001 -0.00000 0.00001 0.00001 2.49444 R9 2.55396 0.00000 -0.00000 0.00000 -0.00000 2.55396 R10 2.49478 0.00000 0.00000 0.00000 0.00000 2.49478 R11 2.54484 -0.00001 -0.00000 -0.00001 -0.00001 2.54484 R12 2.71848 0.00001 0.00000 0.00001 0.00002 2.71849 R13 2.53487 -0.00000 -0.00001 -0.00001 -0.00002 2.53485 R14 2.53127 0.00000 0.00001 0.00001 0.00002 2.53128 R15 2.19747 -0.00000 0.00000 -0.00000 0.00000 2.19748 R16 2.04359 0.00000 -0.00000 0.00000 0.00000 2.04359 R17 2.04018 0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92709 -0.00000 -0.00001 -0.00004 -0.00005 2.92703 R19 2.05550 0.00000 -0.00000 -0.00000 -0.00001 2.05549 R20 2.06472 0.00000 -0.00000 0.00000 -0.00000 2.06472 R21 2.95371 -0.00001 -0.00001 -0.00001 -0.00002 2.95369 R22 2.78769 -0.00000 0.00000 0.00000 0.00001 2.78769 R23 2.64030 0.00000 0.00000 0.00000 0.00001 2.64030 R24 2.63679 0.00001 0.00000 0.00002 0.00002 2.63681 R25 2.62437 0.00000 -0.00000 -0.00000 -0.00001 2.62436 R26 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R27 2.64345 -0.00000 0.00001 0.00001 0.00001 2.64346 R28 2.61071 -0.00000 0.00000 0.00000 0.00000 2.61071 R29 2.06003 0.00000 -0.00000 0.00000 0.00000 2.06003 R30 2.58504 0.00001 -0.00001 -0.00000 -0.00001 2.58503 R31 2.61349 0.00000 0.00000 0.00001 0.00001 2.61350 R32 2.04969 0.00000 -0.00000 0.00000 0.00000 2.04969 R33 2.65045 0.00000 0.00000 -0.00001 -0.00001 2.65045 R34 2.04501 0.00000 -0.00000 0.00000 -0.00000 2.04501 R35 2.77690 -0.00000 0.00000 -0.00000 0.00000 2.77690 R36 2.64938 -0.00000 0.00000 -0.00000 0.00000 2.64938 R37 2.65088 -0.00000 0.00000 -0.00000 0.00000 2.65088 R38 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R39 2.05043 0.00000 -0.00000 -0.00000 -0.00000 2.05043 R40 2.64912 -0.00000 -0.00000 -0.00000 -0.00000 2.64912 R41 2.05016 0.00000 -0.00000 0.00000 -0.00000 2.05016 R42 2.65034 -0.00000 0.00000 0.00000 0.00000 2.65034 R43 2.70203 0.00001 -0.00000 0.00000 -0.00000 2.70203 R44 2.61881 0.00000 -0.00000 0.00000 0.00000 2.61881 R45 2.05045 0.00000 -0.00000 -0.00000 -0.00000 2.05045 R46 2.04968 0.00000 -0.00000 0.00000 -0.00000 2.04968 A1 1.55101 0.00000 -0.00000 0.00001 0.00000 1.55101 A2 1.90075 -0.00000 0.00000 0.00001 0.00002 1.90077 A3 1.78706 -0.00000 -0.00000 0.00000 -0.00000 1.78706 A4 1.78447 0.00000 -0.00000 0.00001 0.00001 1.78448 A5 1.91671 -0.00000 -0.00000 -0.00000 -0.00000 1.91671 A6 2.10901 0.00000 -0.00000 0.00000 0.00000 2.10901 A7 2.24913 -0.00000 0.00001 0.00001 0.00002 2.24915 A8 1.95607 0.00000 0.00001 0.00001 0.00002 1.95609 A9 2.01136 -0.00000 0.00000 -0.00001 -0.00000 2.01136 A10 2.15078 -0.00000 -0.00000 0.00000 0.00000 2.15078 A11 2.12100 0.00000 -0.00000 0.00001 0.00000 2.12101 A12 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A13 2.21937 0.00000 0.00000 0.00001 0.00001 2.21937 A14 2.13876 -0.00000 -0.00001 -0.00001 -0.00001 2.13875 A15 1.93085 0.00000 0.00000 -0.00001 -0.00000 1.93085 A16 1.88048 -0.00000 -0.00001 -0.00001 -0.00002 1.88046 A17 1.91747 -0.00000 0.00000 0.00001 0.00001 1.91748 A18 1.92847 0.00000 0.00001 0.00002 0.00003 1.92849 A19 1.88928 0.00000 -0.00000 0.00000 0.00000 1.88928 A20 1.91750 -0.00000 -0.00000 -0.00001 -0.00001 1.91749 A21 1.82846 -0.00000 -0.00001 -0.00000 -0.00001 1.82845 A22 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A23 1.96020 0.00000 -0.00000 0.00004 0.00004 1.96024 A24 1.90554 0.00000 0.00002 0.00006 0.00008 1.90562 A25 1.94687 0.00000 0.00002 0.00008 0.00011 1.94698 A26 1.87001 -0.00001 -0.00003 -0.00016 -0.00019 1.86981 A27 2.08508 0.00001 0.00001 0.00003 0.00004 2.08512 A28 2.12377 -0.00000 0.00000 -0.00001 -0.00001 2.12377 A29 2.06944 -0.00000 -0.00001 -0.00002 -0.00003 2.06942 A30 2.07560 0.00000 0.00001 0.00001 0.00001 2.07562 A31 2.13265 0.00001 -0.00000 0.00002 0.00002 2.13267 A32 2.07300 -0.00001 -0.00000 -0.00003 -0.00003 2.07297 A33 2.06717 -0.00000 0.00000 -0.00000 0.00000 2.06717 A34 2.09111 0.00000 0.00000 0.00001 0.00001 2.09112 A35 2.12385 0.00000 -0.00001 -0.00001 -0.00001 2.12384 A36 2.06816 0.00000 0.00000 0.00001 0.00001 2.06817 A37 2.06725 -0.00000 -0.00001 -0.00002 -0.00002 2.06723 A38 2.14661 -0.00000 0.00000 -0.00000 0.00000 2.14661 A39 2.09665 -0.00000 -0.00000 -0.00002 -0.00002 2.09663 A40 2.05568 -0.00000 -0.00001 -0.00002 -0.00003 2.05565 A41 2.09785 0.00000 -0.00000 0.00000 -0.00000 2.09785 A42 2.12839 0.00000 0.00001 0.00002 0.00003 2.12842 A43 2.22246 0.00002 -0.00001 0.00006 0.00005 2.22251 A44 2.04768 -0.00001 -0.00000 -0.00004 -0.00004 2.04764 A45 2.01304 -0.00001 0.00001 -0.00002 -0.00001 2.01304 A46 1.96756 -0.00000 -0.00000 -0.00001 -0.00001 1.96755 A47 2.19509 0.00001 -0.00001 0.00001 -0.00000 2.19509 A48 2.11913 -0.00000 0.00001 -0.00000 0.00001 2.11915 A49 1.94999 -0.00000 0.00001 0.00000 0.00001 1.95000 A50 2.10208 0.00000 -0.00002 0.00001 -0.00001 2.10207 A51 2.23099 0.00000 0.00001 -0.00001 0.00000 2.23099 A52 2.00007 -0.00000 -0.00001 -0.00001 -0.00002 2.00005 A53 2.09668 -0.00000 -0.00000 0.00000 -0.00000 2.09668 A54 2.18635 0.00000 0.00002 0.00001 0.00002 2.18637 A55 2.12160 -0.00000 0.00001 0.00000 0.00001 2.12162 A56 2.07936 0.00000 -0.00001 -0.00000 -0.00001 2.07936 A57 2.08222 0.00000 -0.00001 0.00000 -0.00001 2.08221 A58 2.10433 -0.00000 0.00000 -0.00000 0.00000 2.10433 A59 2.10714 -0.00000 0.00001 -0.00000 0.00001 2.10715 A60 2.07166 0.00000 -0.00002 0.00000 -0.00001 2.07165 A61 2.08802 0.00000 0.00000 -0.00000 0.00000 2.08802 A62 2.10191 -0.00000 -0.00000 0.00000 -0.00000 2.10191 A63 2.09325 -0.00000 -0.00000 -0.00000 -0.00000 2.09325 A64 2.09931 0.00000 -0.00000 0.00000 -0.00000 2.09931 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.09284 -0.00000 0.00000 -0.00000 0.00000 2.09284 A67 2.08745 -0.00000 0.00000 -0.00000 0.00000 2.08745 A68 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A69 2.10284 0.00000 -0.00000 0.00000 -0.00000 2.10284 A70 2.10504 -0.00000 0.00001 -0.00000 0.00001 2.10505 A71 2.07833 0.00000 -0.00000 0.00000 -0.00000 2.07833 A72 2.09981 -0.00000 -0.00000 -0.00000 -0.00000 2.09981 A73 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 A74 3.14146 -0.00000 0.00000 -0.00003 -0.00003 3.14143 D1 -0.00743 0.00000 -0.00006 0.00014 0.00009 -0.00735 D2 3.07755 0.00000 -0.00002 0.00008 0.00006 3.07761 D3 0.00040 -0.00000 0.00006 -0.00013 -0.00007 0.00033 D4 3.12634 -0.00000 0.00009 -0.00003 0.00005 3.12639 D5 -2.88115 0.00001 -0.00003 0.00028 0.00025 -2.88090 D6 -0.81846 0.00001 -0.00001 0.00035 0.00034 -0.81812 D7 1.28592 0.00000 -0.00005 0.00016 0.00011 1.28603 D8 0.00365 0.00000 0.00003 -0.00002 0.00001 0.00366 D9 3.13642 -0.00000 -0.00001 0.00000 -0.00001 3.13641 D10 -0.01127 -0.00000 0.00001 0.00003 0.00004 -0.01124 D11 3.12982 -0.00000 -0.00002 -0.00001 -0.00003 3.12979 D12 -0.01208 0.00000 0.00005 0.00001 0.00006 -0.01201 D13 -3.02697 0.00000 -0.00002 -0.00006 -0.00009 -3.02706 D14 0.00520 -0.00000 -0.00005 0.00001 -0.00004 0.00516 D15 -3.12773 0.00000 -0.00002 -0.00002 -0.00003 -3.12776 D16 0.01549 0.00000 -0.00004 -0.00003 -0.00007 0.01542 D17 -3.12563 -0.00000 -0.00001 0.00001 -0.00000 -3.12563 D18 3.01729 0.00000 0.00004 0.00006 0.00010 3.01738 D19 -0.12383 -0.00000 0.00007 0.00009 0.00016 -0.12367 D20 1.75030 -0.00000 0.00004 0.00002 0.00006 1.75036 D21 -0.35943 -0.00000 0.00003 0.00001 0.00004 -0.35939 D22 -2.44799 0.00000 0.00004 0.00003 0.00006 -2.44792 D23 -1.23802 -0.00000 -0.00005 -0.00007 -0.00012 -1.23814 D24 2.93543 -0.00000 -0.00006 -0.00008 -0.00014 2.93529 D25 0.84687 0.00000 -0.00005 -0.00007 -0.00012 0.84676 D26 0.01264 -0.00000 0.00003 -0.00011 -0.00008 0.01256 D27 -3.07513 -0.00000 0.00000 -0.00006 -0.00006 -3.07519 D28 -0.01258 0.00000 0.00001 0.00001 0.00003 -0.01255 D29 -3.14042 0.00000 -0.00005 0.00006 0.00001 -3.14041 D30 1.20767 -0.00000 0.00001 0.00005 0.00006 1.20773 D31 -0.88728 -0.00000 0.00000 0.00003 0.00003 -0.88726 D32 -2.95064 0.00000 0.00001 0.00014 0.00015 -2.95049 D33 -2.99453 -0.00000 0.00001 0.00004 0.00005 -2.99448 D34 1.19370 -0.00000 -0.00000 0.00002 0.00002 1.19372 D35 -0.86966 0.00000 0.00001 0.00013 0.00014 -0.86952 D36 -0.89413 -0.00000 0.00001 0.00004 0.00005 -0.89408 D37 -2.98908 -0.00000 -0.00000 0.00002 0.00002 -2.98907 D38 1.23074 0.00000 0.00001 0.00013 0.00014 1.23088 D39 -0.08468 -0.00000 0.00004 0.00016 0.00019 -0.08448 D40 -3.11867 -0.00000 0.00003 0.00010 0.00013 -3.11854 D41 1.93154 0.00000 0.00004 0.00019 0.00023 1.93176 D42 -1.10246 0.00000 0.00003 0.00013 0.00016 -1.10230 D43 -2.24074 0.00000 0.00006 0.00022 0.00028 -2.24046 D44 1.00845 0.00000 0.00005 0.00017 0.00022 1.00867 D45 0.13570 0.00000 -0.00004 -0.00024 -0.00029 0.13542 D46 -3.00837 0.00000 -0.00002 -0.00015 -0.00017 -3.00854 D47 -1.91104 -0.00000 -0.00004 -0.00032 -0.00036 -1.91141 D48 1.22807 -0.00000 -0.00002 -0.00022 -0.00024 1.22782 D49 2.28760 -0.00000 -0.00007 -0.00033 -0.00040 2.28720 D50 -0.85647 -0.00000 -0.00004 -0.00024 -0.00028 -0.85675 D51 -3.06381 -0.00000 -0.00000 -0.00004 -0.00005 -3.06386 D52 0.01023 -0.00000 0.00001 -0.00005 -0.00004 0.01019 D53 -0.02646 -0.00000 0.00001 0.00001 0.00001 -0.02644 D54 3.04758 -0.00000 0.00002 0.00001 0.00002 3.04760 D55 0.02258 0.00000 -0.00001 0.00011 0.00011 0.02269 D56 3.11020 0.00000 0.00001 0.00009 0.00010 3.11030 D57 -3.01235 0.00000 -0.00002 0.00006 0.00004 -3.01231 D58 0.07527 0.00000 -0.00000 0.00003 0.00003 0.07530 D59 3.13745 -0.00000 0.00001 -0.00001 0.00001 3.13745 D60 -0.05370 -0.00000 -0.00001 -0.00006 -0.00007 -0.05377 D61 0.06107 -0.00000 -0.00000 -0.00000 -0.00000 0.06107 D62 -3.13007 -0.00000 -0.00002 -0.00005 -0.00008 -3.13015 D63 -3.10533 0.00000 -0.00001 0.00001 0.00001 -3.10532 D64 0.08660 0.00000 0.00000 0.00010 0.00010 0.08670 D65 0.08648 0.00000 0.00002 0.00007 0.00008 0.08656 D66 -3.00477 0.00000 0.00003 0.00015 0.00018 -3.00460 D67 -0.03781 0.00000 -0.00001 -0.00003 -0.00004 -0.03785 D68 3.05101 -0.00000 -0.00002 -0.00011 -0.00014 3.05088 D69 3.04369 -0.00000 0.00002 -0.00005 -0.00003 3.04367 D70 -0.04265 -0.00000 0.00000 -0.00002 -0.00002 -0.04267 D71 0.06816 0.00000 -0.00000 0.00024 0.00023 0.06840 D72 -3.13461 0.00000 0.00004 0.00017 0.00021 -3.13440 D73 -3.07099 0.00000 -0.00003 0.00014 0.00012 -3.07087 D74 0.00942 0.00000 0.00001 0.00008 0.00009 0.00951 D75 0.00680 0.00000 -0.00006 0.00010 0.00004 0.00684 D76 3.13383 0.00000 0.00001 0.00005 0.00006 3.13389 D77 -3.11770 -0.00000 -0.00009 -0.00001 -0.00009 -3.11779 D78 0.00932 -0.00000 -0.00002 -0.00005 -0.00007 0.00925 D79 -2.99209 -0.00000 -0.00076 0.00000 -0.00075 -2.99285 D80 0.14711 -0.00000 -0.00075 0.00001 -0.00074 0.14638 D81 0.16482 -0.00000 -0.00082 0.00005 -0.00077 0.16404 D82 -2.97916 0.00000 -0.00082 0.00006 -0.00076 -2.97992 D83 -3.13918 0.00000 -0.00002 0.00001 -0.00000 -3.13919 D84 0.01468 -0.00000 -0.00007 0.00001 -0.00006 0.01462 D85 0.00480 -0.00000 -0.00002 0.00000 -0.00002 0.00478 D86 -3.12453 -0.00000 -0.00008 0.00001 -0.00007 -3.12460 D87 3.13944 -0.00000 0.00002 -0.00001 0.00001 3.13944 D88 -0.00020 -0.00000 0.00001 -0.00001 -0.00000 -0.00020 D89 -0.00448 0.00000 0.00002 -0.00001 0.00002 -0.00447 D90 3.13906 0.00000 0.00001 -0.00000 0.00001 3.13907 D91 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D92 -3.13922 0.00000 -0.00001 0.00000 -0.00001 -3.13923 D93 3.12775 0.00000 0.00006 -0.00000 0.00006 3.12781 D94 -0.00964 0.00000 0.00004 -0.00000 0.00004 -0.00960 D95 -0.00152 0.00000 0.00001 -0.00001 0.00001 -0.00151 D96 -3.14118 0.00000 0.00001 -0.00001 0.00000 -3.14118 D97 3.13589 0.00000 0.00003 -0.00000 0.00003 3.13592 D98 -0.00377 0.00000 0.00003 -0.00000 0.00002 -0.00375 D99 0.00183 -0.00000 -0.00001 0.00000 -0.00001 0.00182 D100 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D101 3.14149 -0.00000 -0.00001 0.00000 -0.00000 3.14149 D102 -0.00169 -0.00000 0.00000 0.00000 0.00001 -0.00169 D103 0.00120 0.00000 -0.00001 0.00000 -0.00001 0.00119 D104 3.14081 0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.13879 -0.00000 -0.00002 0.00000 -0.00002 -3.13881 D106 0.00083 -0.00000 -0.00001 -0.00000 -0.00001 0.00082 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004070 0.000006 NO RMS Displacement 0.000774 0.000004 NO Predicted change in Energy=-1.018932D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182841 5.330666 7.762811 2 9 0 -0.083681 7.403885 1.269092 3 9 0 2.977488 10.137570 4.855587 4 8 0 2.684323 5.905356 5.076501 5 1 0 1.734647 5.732531 5.019855 6 7 0 4.841460 6.198125 1.555261 7 7 0 4.817537 8.210994 2.589465 8 7 0 4.678372 7.211256 3.488186 9 7 0 1.867384 7.712101 8.779749 10 7 0 -0.063964 9.160042 15.985307 11 6 0 4.914895 7.551525 1.449946 12 6 0 4.683530 6.023243 2.854060 13 6 0 4.397049 7.495733 4.869996 14 6 0 2.890758 7.298318 5.172103 15 6 0 2.047883 8.086900 4.118186 16 6 0 1.300456 7.383449 3.170218 17 6 0 0.630769 8.092866 2.181844 18 6 0 0.634661 9.491370 2.150557 19 6 0 1.410409 10.169127 3.071144 20 6 0 2.118134 9.476643 4.014995 21 6 0 2.530579 7.828000 6.500964 22 6 0 2.183094 7.103686 7.626720 23 6 0 1.764031 5.489159 9.390544 24 6 0 1.641390 6.834827 9.766446 25 6 0 1.279659 7.311318 11.108631 26 6 0 1.208702 6.437844 12.202975 27 6 0 0.862423 6.909241 13.460295 28 6 0 0.583369 8.271604 13.637166 29 6 0 0.655153 9.155118 12.550313 30 6 0 1.001837 8.673203 11.298097 31 6 0 0.226436 8.761742 14.932095 32 1 0 5.051628 8.066157 0.508710 33 1 0 4.570459 5.085426 3.376828 34 1 0 1.275090 6.300554 3.142955 35 1 0 -0.011333 9.996447 1.432257 36 1 0 2.536252 8.905442 6.625680 37 1 0 1.609568 4.611751 10.004867 38 1 0 1.434216 5.382969 12.085957 39 1 0 0.810331 6.231704 14.306012 40 1 0 0.438163 10.208496 12.694009 41 1 0 1.060113 9.346148 10.449448 42 1 0 4.692630 8.524486 5.063467 43 1 0 4.966256 6.818978 5.511701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.183575 0.000000 3 F 5.673601 5.450389 0.000000 4 O 2.792493 4.940021 4.248104 0.000000 5 H 2.808234 4.490876 4.579958 0.966935 0.000000 6 N 6.808408 5.078657 5.466788 4.139817 4.676802 7 N 6.480851 5.139723 3.497540 4.006484 4.642606 8 N 5.294970 5.257245 3.650494 2.864323 3.632926 9 N 2.608622 7.766056 4.744921 4.200686 4.251249 10 N 9.344607 14.820643 11.579147 11.711024 11.628583 11 C 7.228319 5.004024 4.694631 4.564781 5.115366 12 C 5.552382 5.210047 4.883071 2.991650 3.670299 13 C 4.237760 5.749077 2.999111 2.346353 3.196831 14 C 3.329350 4.908353 2.858156 1.411417 1.952297 15 C 4.571470 3.623177 2.369214 2.466284 2.540508 16 C 5.107292 2.351708 3.638419 2.780965 2.516984 17 C 6.417622 1.348425 4.103268 4.169092 3.852796 18 C 7.155817 2.377096 3.636427 5.061794 4.855071 19 C 6.783738 3.623017 2.375073 4.880989 4.856541 20 C 5.589225 4.084641 1.371827 3.768482 3.895533 21 C 2.819550 5.864019 2.870733 2.397768 2.686668 22 C 1.778235 6.756318 4.185056 2.861965 2.979415 23 C 1.688204 8.546239 6.606514 4.430702 4.377557 24 C 2.563244 8.689345 6.067108 4.893588 4.873795 25 C 3.991645 9.933972 7.069008 6.351094 6.306566 26 C 4.678658 11.052298 8.414314 7.297097 7.236801 27 C 6.057782 12.237860 9.430620 8.638003 8.566589 28 C 6.761322 12.416407 9.291381 9.126780 9.057062 29 C 6.315096 11.440220 8.097361 8.398592 8.341894 30 C 5.006553 10.167126 6.895904 7.014270 6.971433 31 C 8.185257 13.733812 10.535521 10.551439 10.473935 32 H 8.266489 5.233372 5.242914 5.580135 6.066186 33 H 4.999771 5.610599 5.499859 2.668086 3.340676 34 H 4.807054 2.564169 4.533648 2.425020 2.014100 35 H 8.164547 2.598698 4.546664 6.106071 5.839545 36 H 3.767890 6.149126 2.201376 3.379704 3.645355 37 H 2.423281 9.326139 7.675999 5.207427 5.110981 38 H 4.387797 11.108226 8.790117 7.139196 7.081119 39 H 6.746046 13.120006 10.452889 9.423493 9.345386 40 H 7.152191 11.775691 8.239785 9.032645 8.978183 41 H 4.960104 9.453020 5.966066 6.583742 6.556958 42 H 4.877088 6.202111 2.363677 3.300501 4.067749 43 H 3.876851 6.621458 3.924123 2.496261 3.444645 6 7 8 9 10 6 N 0.000000 7 N 2.263138 0.000000 8 N 2.188432 1.351497 0.000000 9 N 7.958045 6.875458 6.012748 0.000000 10 N 15.526183 14.289098 13.507980 7.599124 0.000000 11 C 1.359476 1.320182 2.079939 7.939718 15.448399 12 C 1.320002 2.207764 1.346669 6.774711 14.311109 13 C 3.587305 2.426774 1.438565 4.661780 12.092174 14 C 4.254082 3.348952 2.457380 3.772747 11.363175 15 C 4.235578 3.165971 2.843083 4.680089 12.101243 16 C 4.068388 3.659504 3.397215 5.647678 13.009397 17 C 4.659675 4.208223 4.343599 6.723582 13.862074 18 C 5.375592 4.396414 4.831125 6.973636 13.856340 19 C 5.462496 3.959144 4.427471 6.231691 13.037163 20 C 4.920922 3.304661 3.458948 5.087177 12.171695 21 C 5.697074 4.547163 3.751029 2.376157 9.922637 22 C 6.689512 5.791405 4.833782 1.341387 8.896282 23 C 8.447772 7.936432 6.804177 2.307644 7.765812 24 C 8.835689 7.968111 6.984375 1.339497 6.854858 25 C 10.256340 9.268343 8.344605 2.435105 5.385635 26 C 11.252920 10.420524 9.411924 3.711612 4.830742 27 C 12.572520 11.640981 10.681555 4.854074 3.507133 28 C 12.977022 11.831465 10.995234 5.055318 2.592706 29 C 12.130958 10.836757 10.103812 4.215323 3.509464 30 C 10.760649 9.519111 8.754936 2.831071 4.831447 31 C 14.380899 13.180366 12.376865 6.453356 1.162854 32 H 2.151507 2.098885 3.122091 8.869885 16.336796 33 H 2.151662 3.232671 2.131478 6.587686 14.037596 34 H 3.905158 4.062643 3.539899 5.840953 13.224815 35 H 6.163763 5.276832 5.829019 7.920446 14.577160 36 H 6.192956 4.688022 4.159665 2.551757 9.717436 37 H 9.184636 8.844987 7.657813 3.343584 7.697617 38 H 11.098169 10.470336 9.369570 4.067370 5.631673 39 H 13.372838 12.540046 11.530248 5.817948 3.487059 40 H 12.631065 11.192441 10.569294 4.857580 3.490563 41 H 10.164408 8.785564 8.130727 2.471778 5.651895 42 H 4.212080 2.496911 2.050923 4.738432 11.929614 43 H 4.006800 3.240260 2.081194 4.591385 11.852430 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512826 0.000000 14 C 4.244490 3.195805 1.548920 0.000000 15 C 3.952958 3.578174 2.536391 1.563024 0.000000 16 C 4.006463 3.659959 3.534225 2.558096 1.397188 17 C 4.379778 4.600010 4.665576 3.831516 2.399514 18 C 4.751237 5.377375 5.053067 4.362247 2.800231 19 C 4.664926 5.286662 4.393509 3.853182 2.416265 20 C 4.255281 4.455895 3.138230 2.584753 1.395338 21 C 5.592332 4.603505 2.500834 1.475183 2.444925 22 C 6.768739 5.495255 3.557363 2.561994 3.646205 23 C 8.788309 7.178742 5.603077 4.726289 5.884436 24 C 8.966250 7.595680 5.657356 4.783694 5.799635 25 C 10.322927 9.021276 6.976582 6.151274 7.075169 26 C 11.428201 9.982411 8.065808 7.280308 8.293819 27 C 12.691868 11.308318 9.307566 8.541641 9.490374 28 C 12.954110 11.753375 9.592153 8.827719 9.632752 29 C 11.997293 10.956905 8.703023 7.929919 8.612871 30 C 10.656277 9.585349 7.364400 6.556381 7.279360 31 C 14.325313 13.162218 10.965520 10.222409 10.986979 32 H 1.081419 3.132038 4.446872 5.196746 4.695873 33 H 3.148516 1.079616 2.840634 3.307764 3.990219 34 H 4.204686 3.431883 3.762679 2.779094 2.176997 35 H 5.499606 6.312655 6.124170 5.448714 3.885995 36 H 5.854848 5.209894 2.921006 2.195771 2.682544 37 H 9.630894 7.910473 6.515696 5.675799 6.849949 38 H 11.399231 9.807951 8.081599 7.320618 8.436422 39 H 13.559786 12.091002 10.173530 9.428368 10.429051 40 H 12.390704 11.504959 9.178618 8.429912 8.979817 41 H 9.953443 9.047694 6.759398 5.949389 6.530411 42 H 3.748811 3.337331 1.087719 2.182208 2.842486 43 H 4.127603 2.788580 1.092601 2.157031 3.473673 16 17 18 19 20 16 C 0.000000 17 C 1.388754 0.000000 18 C 2.434404 1.398859 0.000000 19 C 2.789607 2.389467 1.381528 0.000000 20 C 2.400772 2.736336 2.382653 1.367941 0.000000 21 C 3.578366 4.725911 5.028653 4.301084 3.011341 22 C 4.551674 5.747597 6.171470 5.545020 4.322003 23 C 6.518872 7.747833 8.349286 7.871592 6.702383 24 C 6.627778 7.754366 8.128498 7.483179 6.347099 25 C 7.938768 8.984398 9.242064 8.531434 7.464003 26 C 9.082582 10.173307 10.521628 9.866788 8.780910 27 C 10.310307 11.342755 11.602993 10.902367 9.868235 28 C 10.529010 11.456814 11.551305 10.766867 9.818035 29 C 9.567728 10.422769 10.405211 9.563120 8.665757 30 C 8.234990 9.142240 9.191393 8.371826 7.411829 31 C 11.890961 12.774184 12.808853 12.002695 11.102823 32 H 4.649839 4.726954 4.923057 4.924126 4.784234 33 H 4.002064 5.098416 6.033787 5.993611 5.069905 34 H 1.083535 2.133370 3.402398 3.871605 3.399811 35 H 3.401332 2.144247 1.090122 2.176492 3.387530 36 H 3.972892 4.902940 4.897559 3.936895 2.704953 37 H 7.381754 8.618347 9.297919 8.888228 7.733329 38 H 9.138392 10.299540 10.781021 10.206602 9.075590 39 H 11.205920 12.267503 12.586158 11.919969 10.869453 40 H 9.971311 10.724672 10.569638 9.671936 8.870355 41 H 7.543019 8.373071 8.311058 7.432319 6.522164 42 H 4.048852 4.998876 5.087930 4.176981 2.938355 43 H 4.386258 5.613126 6.099318 5.461122 4.173141 21 22 23 24 25 21 C 0.000000 22 C 1.383006 0.000000 23 C 3.795714 2.427629 0.000000 24 C 3.527098 2.223545 1.402557 0.000000 25 C 4.802328 3.603194 2.550824 1.469474 0.000000 26 C 6.016047 4.725980 3.019630 2.506290 1.401992 27 C 7.215202 5.984360 4.403681 3.775824 2.421998 28 C 7.410384 6.328397 5.212462 4.262184 2.792930 29 C 6.470941 5.548400 4.965179 3.755839 2.422406 30 C 5.105282 4.163863 3.789173 2.476814 1.402787 31 C 8.790046 7.742490 6.616856 5.692014 4.222782 32 H 6.505345 7.734398 9.815100 9.942412 11.276340 33 H 4.630665 5.275839 6.648595 7.243415 8.692798 34 H 3.896867 4.644744 6.319002 6.655092 8.029549 35 H 6.070854 7.180178 9.316753 9.065651 10.124663 36 H 1.084651 2.091203 4.462263 3.866864 4.921088 37 H 4.844570 3.492027 1.082172 2.236052 2.935098 38 H 6.194540 4.838024 2.717592 2.744257 2.167391 39 H 8.150226 6.874428 5.061892 4.654254 3.407210 40 H 6.956922 6.193710 5.911256 4.626016 3.408105 41 H 4.478567 3.775912 4.061175 2.666666 2.150176 42 H 2.688114 3.858330 6.042639 5.855170 7.047280 43 H 2.815900 3.507187 5.202700 5.399800 6.720046 26 27 28 29 30 26 C 0.000000 27 C 1.386715 0.000000 28 C 2.410523 1.401852 0.000000 29 C 2.794752 2.432076 1.402498 0.000000 30 C 2.420419 2.793940 2.409905 1.385813 0.000000 31 C 3.716644 2.449987 1.429852 2.451821 3.716857 32 H 12.416735 13.661312 13.869532 12.865264 11.540372 33 H 9.541033 10.897345 11.459632 10.772411 9.399665 34 H 9.061303 10.343515 10.700093 9.850444 8.497674 35 H 11.408791 12.448614 12.340525 11.169745 10.005613 36 H 6.241607 7.314266 7.305919 6.221105 4.923398 37 H 2.885652 4.216239 5.257491 5.294562 4.305482 38 H 1.085039 2.131961 3.387389 3.879648 3.410765 39 H 2.150339 1.084900 2.158717 3.413635 3.878807 40 H 3.879776 3.413543 2.159209 1.085053 2.150215 41 H 3.399290 3.878505 3.397570 2.148050 1.084646 42 H 8.213671 9.369430 9.510956 8.529465 7.246701 43 H 7.683594 8.945934 9.345748 8.578183 7.255146 31 32 33 34 35 31 C 0.000000 32 H 15.224991 0.000000 33 H 12.880607 4.164419 0.000000 34 H 12.088877 4.931414 3.520041 0.000000 35 H 13.558269 5.496592 6.992303 4.270948 0.000000 36 H 8.622786 6.666996 5.411614 4.528283 5.886605 37 H 6.588858 10.675097 7.274761 7.074586 10.252410 38 H 4.579884 12.422472 9.261397 8.991361 11.699364 39 H 2.670956 14.550579 11.614628 11.172940 13.438080 40 H 2.673379 13.204362 11.407523 10.353506 11.272714 41 H 4.596811 10.788365 8.972081 7.918756 9.103879 42 H 10.834804 4.591814 3.832338 4.507086 6.122061 43 H 10.723062 5.156807 2.778406 4.416381 7.177364 36 37 38 39 40 36 H 0.000000 37 H 5.541970 0.000000 38 H 6.590670 2.226311 0.000000 39 H 8.313554 4.665070 2.457281 0.000000 40 H 6.551682 6.318800 4.964631 4.307196 0.000000 41 H 4.122427 4.786864 4.304057 4.963390 2.483651 42 H 2.689908 7.016566 8.354744 10.283663 8.897277 43 H 3.391047 6.027250 7.599886 9.744563 9.142101 41 42 43 41 H 0.000000 42 H 6.548213 0.000000 43 H 6.784238 1.784528 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3397259 0.0578401 0.0550066 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4660182183 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4212173925 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000874 -0.000507 0.000321 Rot= 1.000000 0.000009 -0.000002 -0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3305 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3452 2682. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682305 A.U. after 7 cycles NFock= 7 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 0.000000439 0.000012700 0.000002077 2 9 0.000001032 -0.000000418 -0.000001213 3 9 -0.000012193 -0.000010857 -0.000014352 4 8 0.000008695 0.000009375 0.000011996 5 1 -0.000007521 -0.000000866 -0.000006861 6 7 0.000007541 0.000002368 -0.000007174 7 7 -0.000001455 0.000001947 -0.000000382 8 7 0.000012150 -0.000003793 -0.000004880 9 7 0.000000607 0.000001670 0.000000598 10 7 0.000001016 -0.000002850 -0.000004442 11 6 -0.000007144 -0.000000115 0.000002381 12 6 -0.000011616 0.000004646 0.000009362 13 6 -0.000007883 0.000004637 0.000001004 14 6 -0.000003469 -0.000008614 0.000000423 15 6 -0.000006129 -0.000004610 0.000000447 16 6 0.000002187 -0.000001458 0.000005639 17 6 -0.000000759 0.000009679 0.000002033 18 6 0.000003142 -0.000009368 0.000001100 19 6 -0.000010987 0.000004457 -0.000007170 20 6 0.000021137 0.000012978 0.000018627 21 6 0.000003849 -0.000009544 -0.000004913 22 6 -0.000003020 -0.000010014 -0.000000504 23 6 0.000000221 -0.000002214 -0.000006534 24 6 -0.000000742 -0.000000271 0.000004509 25 6 0.000001388 0.000003791 -0.000003388 26 6 0.000000323 0.000000345 0.000000261 27 6 0.000000347 0.000003134 -0.000001895 28 6 0.000001873 -0.000004434 -0.000007081 29 6 -0.000000244 -0.000002016 0.000004242 30 6 0.000001138 -0.000003904 -0.000002062 31 6 -0.000000084 0.000003575 0.000010480 32 1 0.000000095 0.000000215 -0.000001560 33 1 0.000000577 -0.000001749 -0.000000134 34 1 -0.000002430 -0.000001474 -0.000005308 35 1 -0.000002842 0.000002784 0.000001082 36 1 0.000003221 0.000001730 0.000002673 37 1 0.000001508 -0.000001469 0.000000132 38 1 0.000000966 -0.000002327 -0.000000486 39 1 0.000000747 -0.000001791 0.000000994 40 1 -0.000000062 0.000000204 0.000000449 41 1 0.000000123 0.000000614 0.000000205 42 1 0.000001306 0.000003502 0.000001517 43 1 0.000002953 -0.000000196 -0.000001893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021137 RMS 0.000005586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021544 RMS 0.000002796 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.45D-08 DEPred=-1.02D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.96D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00026 0.00356 0.00548 0.00858 0.01097 Eigenvalues --- 0.01307 0.01531 0.01570 0.01790 0.01801 Eigenvalues --- 0.01823 0.01858 0.01998 0.02019 0.02059 Eigenvalues --- 0.02062 0.02123 0.02127 0.02155 0.02166 Eigenvalues --- 0.02166 0.02188 0.02195 0.02200 0.02248 Eigenvalues --- 0.02265 0.02301 0.02417 0.02482 0.02504 Eigenvalues --- 0.02522 0.02975 0.03799 0.04720 0.05524 Eigenvalues --- 0.05580 0.06406 0.06522 0.07053 0.07630 Eigenvalues --- 0.08036 0.08384 0.09325 0.12605 0.13067 Eigenvalues --- 0.15750 0.15854 0.15911 0.15987 0.16000 Eigenvalues --- 0.16003 0.16005 0.16023 0.16126 0.16176 Eigenvalues --- 0.16277 0.16741 0.20328 0.22040 0.22503 Eigenvalues --- 0.22971 0.23310 0.23572 0.23692 0.23866 Eigenvalues --- 0.24000 0.24279 0.24891 0.24968 0.25014 Eigenvalues --- 0.25054 0.25262 0.25559 0.25895 0.27193 Eigenvalues --- 0.28027 0.29200 0.33017 0.33494 0.34296 Eigenvalues --- 0.34440 0.34902 0.35079 0.35264 0.35300 Eigenvalues --- 0.35315 0.35386 0.35481 0.35589 0.35738 Eigenvalues --- 0.35899 0.36013 0.36389 0.38954 0.40688 Eigenvalues --- 0.40811 0.41270 0.41614 0.41902 0.42341 Eigenvalues --- 0.43619 0.44534 0.44638 0.45375 0.45800 Eigenvalues --- 0.46364 0.46542 0.46761 0.48289 0.48645 Eigenvalues --- 0.49541 0.51439 0.52202 0.52309 0.53566 Eigenvalues --- 0.54139 0.54538 0.55940 0.56557 0.59964 Eigenvalues --- 0.64176 0.66750 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.40505493D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.42377 -1.35417 -0.06960 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00121876 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36038 -0.00001 0.00003 -0.00003 -0.00001 3.36037 R2 3.19024 -0.00000 -0.00001 -0.00001 -0.00002 3.19023 R3 2.54815 0.00000 -0.00002 0.00000 -0.00001 2.54814 R4 2.59238 -0.00002 0.00002 -0.00003 -0.00001 2.59237 R5 1.82724 0.00001 -0.00001 0.00000 -0.00001 1.82723 R6 2.66719 -0.00001 0.00004 -0.00001 0.00003 2.66722 R7 2.56904 -0.00000 -0.00000 -0.00000 -0.00000 2.56904 R8 2.49444 0.00001 0.00001 0.00000 0.00001 2.49445 R9 2.55396 0.00000 -0.00000 0.00000 -0.00000 2.55396 R10 2.49478 0.00000 0.00000 -0.00000 0.00000 2.49478 R11 2.54484 -0.00000 -0.00001 -0.00000 -0.00002 2.54482 R12 2.71849 0.00000 0.00002 -0.00000 0.00002 2.71851 R13 2.53485 -0.00000 -0.00003 0.00000 -0.00002 2.53483 R14 2.53128 -0.00000 0.00002 -0.00000 0.00002 2.53130 R15 2.19748 -0.00001 0.00000 -0.00000 0.00000 2.19748 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92703 0.00000 -0.00008 0.00000 -0.00007 2.92696 R19 2.05549 0.00000 -0.00001 0.00000 -0.00000 2.05549 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95369 0.00000 -0.00003 0.00001 -0.00002 2.95367 R22 2.78769 -0.00001 0.00001 -0.00002 -0.00001 2.78768 R23 2.64030 0.00000 0.00001 -0.00000 0.00001 2.64031 R24 2.63681 0.00001 0.00003 0.00001 0.00003 2.63684 R25 2.62436 0.00000 -0.00001 0.00000 -0.00001 2.62436 R26 2.04758 0.00000 0.00001 0.00000 0.00001 2.04759 R27 2.64346 -0.00001 0.00002 -0.00001 0.00001 2.64347 R28 2.61071 -0.00000 0.00000 -0.00000 -0.00000 2.61071 R29 2.06003 0.00000 0.00000 0.00000 0.00000 2.06004 R30 2.58503 0.00001 -0.00002 0.00001 -0.00001 2.58503 R31 2.61350 -0.00000 0.00002 -0.00001 0.00001 2.61351 R32 2.04969 0.00000 0.00000 0.00000 0.00001 2.04970 R33 2.65045 0.00000 -0.00001 0.00001 -0.00000 2.65045 R34 2.04501 0.00000 -0.00000 0.00000 -0.00000 2.04501 R35 2.77690 -0.00000 0.00001 -0.00000 0.00000 2.77691 R36 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64938 R37 2.65088 -0.00000 0.00000 -0.00000 -0.00000 2.65088 R38 2.62051 -0.00000 0.00001 -0.00000 0.00000 2.62052 R39 2.05043 0.00000 -0.00000 0.00000 -0.00000 2.05042 R40 2.64912 -0.00000 -0.00000 -0.00000 -0.00001 2.64911 R41 2.05016 0.00000 -0.00000 0.00000 -0.00000 2.05016 R42 2.65034 -0.00000 0.00000 -0.00000 -0.00000 2.65033 R43 2.70203 0.00001 -0.00000 0.00001 0.00000 2.70203 R44 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R45 2.05045 0.00000 -0.00000 0.00000 -0.00000 2.05045 R46 2.04968 0.00000 -0.00000 0.00000 -0.00000 2.04968 A1 1.55101 0.00000 0.00000 -0.00000 -0.00000 1.55101 A2 1.90077 -0.00000 0.00003 0.00000 0.00003 1.90079 A3 1.78706 -0.00000 -0.00000 -0.00000 -0.00001 1.78705 A4 1.78448 -0.00000 0.00001 -0.00001 -0.00000 1.78448 A5 1.91671 0.00000 -0.00000 0.00001 0.00000 1.91671 A6 2.10901 0.00000 0.00000 -0.00000 0.00000 2.10901 A7 2.24915 -0.00000 0.00003 -0.00003 0.00000 2.24915 A8 1.95609 -0.00000 0.00003 -0.00001 0.00002 1.95611 A9 2.01136 0.00000 -0.00001 0.00001 0.00000 2.01136 A10 2.15078 -0.00000 0.00000 -0.00001 -0.00001 2.15078 A11 2.12101 0.00000 0.00001 -0.00000 0.00000 2.12101 A12 1.92506 -0.00000 0.00001 -0.00000 0.00000 1.92506 A13 2.21937 -0.00000 0.00001 -0.00000 0.00001 2.21938 A14 2.13875 0.00000 -0.00002 0.00001 -0.00001 2.13874 A15 1.93085 -0.00000 -0.00001 -0.00002 -0.00003 1.93082 A16 1.88046 0.00000 -0.00003 0.00002 -0.00001 1.88045 A17 1.91748 -0.00000 0.00002 -0.00001 0.00000 1.91749 A18 1.92849 0.00000 0.00004 0.00001 0.00005 1.92854 A19 1.88928 0.00000 -0.00000 0.00001 0.00001 1.88929 A20 1.91749 -0.00000 -0.00002 0.00000 -0.00002 1.91747 A21 1.82845 0.00000 -0.00002 0.00001 -0.00001 1.82844 A22 1.95345 0.00000 -0.00000 0.00002 0.00002 1.95347 A23 1.96024 -0.00000 0.00005 -0.00003 0.00002 1.96026 A24 1.90562 -0.00000 0.00012 -0.00001 0.00011 1.90572 A25 1.94698 -0.00000 0.00016 -0.00002 0.00014 1.94712 A26 1.86981 -0.00000 -0.00028 0.00003 -0.00025 1.86956 A27 2.08512 0.00000 0.00006 -0.00000 0.00006 2.08518 A28 2.12377 -0.00000 -0.00001 0.00000 -0.00001 2.12375 A29 2.06942 -0.00000 -0.00004 0.00000 -0.00004 2.06938 A30 2.07562 -0.00000 0.00002 -0.00000 0.00002 2.07563 A31 2.13267 0.00001 0.00003 0.00002 0.00004 2.13272 A32 2.07297 -0.00000 -0.00005 -0.00002 -0.00006 2.07291 A33 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06717 A34 2.09112 -0.00000 0.00001 0.00000 0.00001 2.09113 A35 2.12384 0.00000 -0.00002 0.00000 -0.00001 2.12382 A36 2.06817 0.00000 0.00002 -0.00000 0.00002 2.06819 A37 2.06723 0.00000 -0.00004 0.00001 -0.00003 2.06720 A38 2.14661 -0.00000 0.00001 -0.00001 0.00000 2.14662 A39 2.09663 -0.00000 -0.00003 0.00000 -0.00003 2.09660 A40 2.05565 -0.00000 -0.00004 0.00001 -0.00003 2.05562 A41 2.09785 0.00000 -0.00000 0.00000 0.00000 2.09785 A42 2.12842 -0.00000 0.00004 -0.00001 0.00003 2.12845 A43 2.22251 0.00000 0.00007 -0.00003 0.00004 2.22255 A44 2.04764 0.00000 -0.00006 0.00002 -0.00004 2.04760 A45 2.01304 -0.00000 -0.00001 0.00000 -0.00000 2.01303 A46 1.96755 0.00000 -0.00002 0.00001 -0.00000 1.96754 A47 2.19509 -0.00000 -0.00000 -0.00001 -0.00002 2.19507 A48 2.11915 -0.00000 0.00002 0.00000 0.00002 2.11917 A49 1.95000 -0.00000 0.00002 -0.00000 0.00002 1.95001 A50 2.10207 -0.00000 -0.00002 -0.00001 -0.00002 2.10205 A51 2.23099 0.00000 0.00000 0.00001 0.00001 2.23100 A52 2.00005 -0.00000 -0.00003 -0.00000 -0.00003 2.00002 A53 2.09668 -0.00000 -0.00000 -0.00001 -0.00001 2.09667 A54 2.18637 0.00000 0.00003 0.00001 0.00004 2.18641 A55 2.12162 -0.00000 0.00002 -0.00000 0.00002 2.12164 A56 2.07936 0.00000 -0.00001 0.00000 -0.00001 2.07935 A57 2.08221 0.00000 -0.00001 0.00000 -0.00001 2.08219 A58 2.10433 -0.00000 0.00000 -0.00000 0.00000 2.10433 A59 2.10715 0.00000 0.00002 0.00000 0.00002 2.10717 A60 2.07165 0.00000 -0.00002 -0.00000 -0.00002 2.07162 A61 2.08802 0.00000 0.00000 0.00000 0.00000 2.08802 A62 2.10191 -0.00000 -0.00000 -0.00000 -0.00000 2.10190 A63 2.09325 -0.00000 -0.00000 0.00000 -0.00000 2.09325 A64 2.09931 0.00000 -0.00001 0.00000 -0.00000 2.09930 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.09284 -0.00000 0.00000 -0.00000 0.00000 2.09284 A67 2.08745 -0.00000 0.00000 -0.00000 0.00000 2.08745 A68 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A69 2.10284 -0.00000 -0.00000 -0.00000 -0.00000 2.10283 A70 2.10505 -0.00000 0.00001 -0.00000 0.00001 2.10506 A71 2.07833 0.00000 -0.00000 0.00000 -0.00000 2.07833 A72 2.09981 -0.00000 -0.00001 -0.00000 -0.00001 2.09980 A73 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14133 A74 3.14143 -0.00000 -0.00004 0.00001 -0.00003 3.14140 D1 -0.00735 0.00000 0.00011 -0.00011 0.00000 -0.00735 D2 3.07761 0.00000 0.00009 -0.00002 0.00007 3.07768 D3 0.00033 -0.00000 -0.00009 0.00011 0.00002 0.00036 D4 3.12639 0.00000 0.00009 0.00003 0.00013 3.12652 D5 -2.88090 0.00000 0.00035 0.00012 0.00047 -2.88043 D6 -0.81812 0.00000 0.00048 0.00012 0.00060 -0.81753 D7 1.28603 0.00000 0.00015 0.00015 0.00030 1.28634 D8 0.00366 0.00000 0.00001 0.00013 0.00014 0.00380 D9 3.13641 0.00000 -0.00001 0.00005 0.00004 3.13645 D10 -0.01124 -0.00000 0.00005 -0.00021 -0.00016 -0.01139 D11 3.12979 -0.00000 -0.00005 -0.00000 -0.00005 3.12974 D12 -0.01201 -0.00000 0.00010 -0.00014 -0.00004 -0.01205 D13 -3.02706 0.00000 -0.00013 0.00002 -0.00011 -3.02716 D14 0.00516 -0.00000 -0.00007 0.00000 -0.00007 0.00509 D15 -3.12776 0.00000 -0.00005 0.00008 0.00004 -3.12773 D16 0.01542 0.00000 -0.00010 0.00023 0.00013 0.01555 D17 -3.12563 0.00000 -0.00001 0.00004 0.00003 -3.12561 D18 3.01738 0.00000 0.00015 0.00006 0.00021 3.01759 D19 -0.12367 -0.00000 0.00024 -0.00014 0.00010 -0.12357 D20 1.75036 -0.00000 0.00009 -0.00009 0.00000 1.75036 D21 -0.35939 -0.00000 0.00007 -0.00009 -0.00003 -0.35942 D22 -2.44792 -0.00000 0.00010 -0.00010 -0.00000 -2.44793 D23 -1.23814 0.00000 -0.00018 0.00010 -0.00008 -1.23822 D24 2.93529 0.00000 -0.00020 0.00009 -0.00011 2.93518 D25 0.84676 0.00000 -0.00018 0.00009 -0.00008 0.84667 D26 0.01256 -0.00000 -0.00011 0.00008 -0.00003 0.01254 D27 -3.07519 -0.00000 -0.00008 -0.00001 -0.00009 -3.07528 D28 -0.01255 0.00000 0.00004 0.00000 0.00005 -0.01251 D29 -3.14041 0.00000 0.00001 -0.00002 -0.00002 -3.14043 D30 1.20773 -0.00000 0.00009 -0.00010 -0.00001 1.20772 D31 -0.88726 -0.00000 0.00004 -0.00012 -0.00008 -0.88734 D32 -2.95049 -0.00000 0.00022 -0.00014 0.00008 -2.95041 D33 -2.99448 0.00000 0.00007 -0.00009 -0.00002 -2.99450 D34 1.19372 -0.00000 0.00002 -0.00011 -0.00009 1.19363 D35 -0.86952 -0.00000 0.00020 -0.00013 0.00007 -0.86945 D36 -0.89408 0.00000 0.00007 -0.00007 -0.00001 -0.89409 D37 -2.98907 -0.00000 0.00002 -0.00010 -0.00007 -2.98914 D38 1.23088 0.00000 0.00020 -0.00012 0.00008 1.23097 D39 -0.08448 -0.00000 0.00028 -0.00005 0.00023 -0.08425 D40 -3.11854 -0.00000 0.00019 -0.00004 0.00015 -3.11839 D41 1.93176 0.00000 0.00033 -0.00003 0.00029 1.93205 D42 -1.10230 0.00000 0.00024 -0.00002 0.00021 -1.10209 D43 -2.24046 -0.00000 0.00041 -0.00004 0.00037 -2.24009 D44 1.00867 0.00000 0.00032 -0.00003 0.00029 1.00896 D45 0.13542 -0.00000 -0.00042 -0.00021 -0.00062 0.13479 D46 -3.00854 -0.00000 -0.00024 -0.00017 -0.00041 -3.00895 D47 -1.91141 -0.00000 -0.00053 -0.00019 -0.00071 -1.91212 D48 1.22782 -0.00000 -0.00035 -0.00015 -0.00050 1.22732 D49 2.28720 -0.00000 -0.00058 -0.00018 -0.00076 2.28644 D50 -0.85675 -0.00000 -0.00041 -0.00015 -0.00055 -0.85730 D51 -3.06386 -0.00000 -0.00007 -0.00003 -0.00010 -3.06395 D52 0.01019 -0.00000 -0.00005 -0.00004 -0.00010 0.01009 D53 -0.02644 -0.00000 0.00002 -0.00004 -0.00002 -0.02646 D54 3.04760 -0.00000 0.00004 -0.00005 -0.00002 3.04758 D55 0.02269 0.00000 0.00015 0.00001 0.00016 0.02285 D56 3.11030 0.00000 0.00014 0.00006 0.00020 3.11050 D57 -3.01231 0.00000 0.00005 0.00002 0.00007 -3.01223 D58 0.07530 0.00000 0.00004 0.00007 0.00011 0.07542 D59 3.13745 -0.00000 0.00001 -0.00003 -0.00002 3.13743 D60 -0.05377 -0.00000 -0.00010 -0.00001 -0.00011 -0.05388 D61 0.06107 -0.00000 -0.00001 -0.00002 -0.00003 0.06104 D62 -3.13015 -0.00000 -0.00012 0.00001 -0.00011 -3.13026 D63 -3.10532 0.00000 0.00001 0.00005 0.00006 -3.10527 D64 0.08670 0.00000 0.00014 0.00003 0.00017 0.08687 D65 0.08656 0.00000 0.00012 0.00002 0.00015 0.08671 D66 -3.00460 0.00000 0.00026 0.00000 0.00026 -3.00434 D67 -0.03785 0.00000 -0.00006 0.00001 -0.00005 -0.03789 D68 3.05088 -0.00000 -0.00020 0.00003 -0.00017 3.05071 D69 3.04367 -0.00000 -0.00004 -0.00000 -0.00004 3.04363 D70 -0.04267 -0.00000 -0.00002 -0.00006 -0.00008 -0.04275 D71 0.06840 0.00000 0.00033 -0.00009 0.00024 0.06864 D72 -3.13440 0.00000 0.00030 0.00001 0.00031 -3.13409 D73 -3.07087 -0.00000 0.00016 -0.00013 0.00003 -3.07084 D74 0.00951 0.00000 0.00013 -0.00003 0.00011 0.00962 D75 0.00684 0.00000 0.00005 -0.00009 -0.00005 0.00680 D76 3.13389 0.00000 0.00008 -0.00006 0.00002 3.13391 D77 -3.11779 -0.00000 -0.00015 -0.00001 -0.00016 -3.11795 D78 0.00925 -0.00000 -0.00011 0.00002 -0.00009 0.00916 D79 -2.99285 -0.00000 -0.00121 0.00004 -0.00116 -2.99401 D80 0.14638 -0.00000 -0.00119 0.00004 -0.00115 0.14523 D81 0.16404 -0.00000 -0.00125 0.00002 -0.00123 0.16281 D82 -2.97992 -0.00000 -0.00123 0.00002 -0.00121 -2.98114 D83 -3.13919 0.00000 -0.00001 -0.00000 -0.00001 -3.13920 D84 0.01462 -0.00000 -0.00010 -0.00000 -0.00010 0.01452 D85 0.00478 -0.00000 -0.00003 -0.00000 -0.00003 0.00475 D86 -3.12460 -0.00000 -0.00012 -0.00000 -0.00012 -3.12472 D87 3.13944 -0.00000 0.00001 0.00000 0.00002 3.13946 D88 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D89 -0.00447 0.00000 0.00003 0.00000 0.00003 -0.00443 D90 3.13907 0.00000 0.00002 0.00000 0.00002 3.13909 D91 -0.00182 -0.00000 0.00001 -0.00000 0.00000 -0.00182 D92 -3.13923 -0.00000 -0.00002 -0.00000 -0.00002 -3.13925 D93 3.12781 0.00000 0.00009 -0.00000 0.00009 3.12790 D94 -0.00960 0.00000 0.00007 -0.00000 0.00007 -0.00954 D95 -0.00151 0.00000 0.00001 0.00001 0.00002 -0.00149 D96 -3.14118 0.00000 0.00001 0.00001 0.00001 -3.14117 D97 3.13592 0.00000 0.00004 0.00000 0.00004 3.13596 D98 -0.00375 0.00000 0.00003 0.00000 0.00004 -0.00371 D99 0.00182 -0.00000 -0.00001 -0.00000 -0.00002 0.00181 D100 -3.14135 -0.00000 0.00001 -0.00000 0.00000 -3.14135 D101 3.14149 -0.00000 -0.00001 -0.00000 -0.00001 3.14148 D102 -0.00169 -0.00000 0.00001 -0.00000 0.00001 -0.00168 D103 0.00119 -0.00000 -0.00001 -0.00000 -0.00001 0.00118 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13881 -0.00000 -0.00003 0.00000 -0.00003 -3.13884 D106 0.00082 0.00000 -0.00002 0.00000 -0.00001 0.00080 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.006567 0.000006 NO RMS Displacement 0.001219 0.000004 NO Predicted change in Energy=-1.201259D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183336 5.330608 7.762786 2 9 0 -0.085070 7.403282 1.270873 3 9 0 2.977993 10.137445 4.855341 4 8 0 2.685604 5.905219 5.076624 5 1 0 1.735984 5.732148 5.019865 6 7 0 4.841657 6.198430 1.554714 7 7 0 4.817312 8.211337 2.588837 8 7 0 4.678711 7.211591 3.487636 9 7 0 1.867916 7.712047 8.779687 10 7 0 -0.064848 9.160385 15.984772 11 6 0 4.914556 7.551852 1.449316 12 6 0 4.684016 6.023563 2.853556 13 6 0 4.397811 7.496037 4.869548 14 6 0 2.891707 7.298251 5.172150 15 6 0 2.048152 8.086638 4.118645 16 6 0 1.300227 7.383082 3.171143 17 6 0 0.629822 8.092384 2.183177 18 6 0 0.633397 9.490896 2.151954 19 6 0 1.409651 10.168795 3.072010 20 6 0 2.118140 9.476405 4.015351 21 6 0 2.531623 7.827906 6.501041 22 6 0 2.183838 7.103628 7.626732 23 6 0 1.764140 5.489119 9.390409 24 6 0 1.641533 6.834787 9.766321 25 6 0 1.279541 7.311331 11.108418 26 6 0 1.206817 6.437650 12.202483 27 6 0 0.860335 6.909132 13.459717 28 6 0 0.582852 8.271787 13.636792 29 6 0 0.656384 9.155502 12.550221 30 6 0 1.003249 8.673499 11.298088 31 6 0 0.225731 8.762015 14.931637 32 1 0 5.050898 8.066483 0.508022 33 1 0 4.571351 5.085741 3.376403 34 1 0 1.274960 6.300181 3.143860 35 1 0 -0.013304 9.995850 1.434201 36 1 0 2.537446 8.905349 6.625777 37 1 0 1.609536 4.611702 10.004683 38 1 0 1.431013 5.382511 12.085325 39 1 0 0.806856 6.231423 14.305209 40 1 0 0.440607 10.209108 12.694065 41 1 0 1.062870 9.346607 10.449662 42 1 0 4.693242 8.524858 5.062879 43 1 0 4.967408 6.819438 5.511070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.182380 0.000000 3 F 5.673658 5.450359 0.000000 4 O 2.792476 4.940098 4.248081 0.000000 5 H 2.808020 4.490420 4.579989 0.966930 0.000000 6 N 6.808814 5.079850 5.466555 4.139853 4.676526 7 N 6.481217 5.140363 3.497146 4.006425 4.642290 8 N 5.295460 5.257794 3.650161 2.864256 3.632646 9 N 2.608606 7.764778 4.745031 4.200704 4.251314 10 N 9.344655 14.818457 11.579196 11.711055 11.628629 11 C 7.228650 5.005016 4.694312 4.564754 5.115023 12 C 5.552848 5.210825 4.882794 2.991602 3.669973 13 C 4.238374 5.749373 2.998853 2.346324 3.196752 14 C 3.329385 4.908381 2.858117 1.411432 1.952323 15 C 4.570967 3.623179 2.369205 2.466304 2.540329 16 C 5.106439 2.351698 3.638398 2.781044 2.516593 17 C 6.416607 1.348418 4.103248 4.169168 3.852416 18 C 7.154840 2.377106 3.636407 5.061850 4.854771 19 C 6.783069 3.623030 2.375068 4.881046 4.856384 20 C 5.588841 4.084622 1.371825 3.768512 3.895453 21 C 2.819539 5.863621 2.870809 2.397790 2.686843 22 C 1.778232 6.755345 4.185133 2.861993 2.979478 23 C 1.688196 8.544616 6.606604 4.430686 4.377386 24 C 2.563251 8.687749 6.067240 4.893612 4.873764 25 C 3.991661 9.932166 7.069132 6.351118 6.306555 26 C 4.678679 11.049956 8.414633 7.297134 7.236557 27 C 6.057813 12.235437 9.430895 8.638039 8.566398 28 C 6.761363 12.414362 9.291462 9.126812 9.057092 29 C 6.315135 11.438694 8.097238 8.398615 8.342131 30 C 5.006584 10.165773 6.895777 7.014293 6.971695 31 C 8.185303 13.731687 10.535582 10.551471 10.473977 32 H 8.266772 5.234496 5.242613 5.580125 6.065847 33 H 5.000293 5.611285 5.499615 2.668021 3.340376 34 H 4.806214 2.564098 4.533661 2.425178 2.013603 35 H 8.163375 2.598698 4.546658 6.106112 5.839191 36 H 3.767884 6.148886 2.201497 3.379734 3.645614 37 H 2.423257 9.324380 7.676082 5.207387 5.110754 38 H 4.387828 11.105603 8.790633 7.139267 7.080677 39 H 6.746070 13.117268 10.453270 9.423529 9.345062 40 H 7.152229 11.774478 8.239482 9.032657 8.978560 41 H 4.960140 9.452219 5.965697 6.583764 6.557445 42 H 4.877741 6.202379 2.363385 3.300500 4.067733 43 H 3.877873 6.621759 3.923892 2.496231 3.444645 6 7 8 9 10 6 N 0.000000 7 N 2.263139 0.000000 8 N 2.188432 1.351496 0.000000 9 N 7.958292 6.875671 6.013055 0.000000 10 N 15.526544 14.289411 13.508426 7.599113 0.000000 11 C 1.359476 1.320183 2.079939 7.939900 15.448668 12 C 1.320008 2.207759 1.346661 6.774984 14.311541 13 C 3.587326 2.426783 1.438574 4.662211 12.092709 14 C 4.254146 3.348908 2.457332 3.772757 11.363167 15 C 4.235888 3.166087 2.843188 4.679542 12.100524 16 C 4.069149 3.659915 3.397607 5.646791 13.008125 17 C 4.660642 4.208774 4.344066 6.722461 13.860275 18 C 5.376475 4.396963 4.831546 6.972459 13.854372 19 C 5.463026 3.959451 4.427703 6.230826 13.035738 20 C 4.921118 3.304674 3.458957 5.086695 12.170963 21 C 5.697157 4.547168 3.751059 2.376164 9.922617 22 C 6.689753 5.791597 4.834063 1.341374 8.896273 23 C 8.448216 7.936858 6.804731 2.307630 7.765889 24 C 8.836076 7.968484 6.984863 1.339508 6.854873 25 C 10.256729 9.268716 8.345096 2.435107 5.385649 26 C 11.253634 10.421316 9.412842 3.711694 4.830749 27 C 12.573191 11.641712 10.682410 4.854130 3.507136 28 C 12.977398 11.831806 10.995701 5.055311 2.592708 29 C 12.131033 10.836694 10.103878 4.215246 3.509465 30 C 10.760701 9.519019 8.754962 2.830969 4.831449 31 C 14.381266 13.180689 12.377318 6.453347 1.162854 32 H 2.151503 2.098889 3.122092 8.870030 16.336991 33 H 2.151673 3.232663 2.131464 6.587983 14.038093 34 H 3.906030 4.063105 3.540391 5.840163 13.223648 35 H 6.164865 5.277548 5.829553 7.919022 14.574628 36 H 6.192938 4.687892 4.159538 2.551777 9.717396 37 H 9.185113 8.845449 7.658405 3.343578 7.697762 38 H 11.099189 10.471513 9.370877 4.067538 5.631662 39 H 13.373700 12.541021 11.531344 5.818032 3.487064 40 H 12.630912 11.192063 10.569057 4.857457 3.490567 41 H 10.164170 8.785058 8.130338 2.471579 5.651892 42 H 4.212068 2.496913 2.050920 4.738965 11.930259 43 H 4.006772 3.240271 2.081205 4.592108 11.853357 11 12 13 14 15 11 C 0.000000 12 C 2.088231 0.000000 13 C 3.459498 2.512830 0.000000 14 C 4.244493 3.195790 1.548882 0.000000 15 C 3.953174 3.578338 2.536447 1.563014 0.000000 16 C 4.007062 3.660489 3.534454 2.558131 1.397192 17 C 4.380602 4.600643 4.665829 3.831544 2.399527 18 C 4.752043 5.377933 5.053275 4.362252 2.800240 19 C 4.665393 5.286978 4.393618 3.853194 2.416300 20 C 4.255394 4.455963 3.138217 2.584752 1.395356 21 C 5.592361 4.603541 2.500913 1.475177 2.444687 22 C 6.768914 5.495511 3.557770 2.562017 3.645736 23 C 8.788682 7.179258 5.603760 4.726317 5.883813 24 C 8.966573 7.596124 5.657977 4.783737 5.799027 25 C 10.323247 9.021726 6.977193 6.151303 7.074517 26 C 11.428883 9.983226 8.066881 7.280458 8.293096 27 C 12.692499 11.309086 9.308556 8.541760 9.489629 28 C 12.954402 11.753818 9.592720 8.827726 9.632056 29 C 11.997242 10.957014 8.703151 7.929816 8.612256 30 C 10.656205 9.585422 7.364482 6.556271 7.278779 31 C 14.325590 13.162653 10.966065 10.222407 10.986270 32 H 1.081420 3.132037 4.446891 5.196765 4.696114 33 H 3.148517 1.079617 2.840621 3.307735 3.990343 34 H 4.205333 3.432559 3.763014 2.779204 2.177030 35 H 5.500651 6.313354 6.124427 5.448705 3.885992 36 H 5.854771 5.209808 2.920866 2.195745 2.682425 37 H 9.631300 7.911030 6.516401 5.675816 6.849307 38 H 11.400255 9.809105 8.083089 7.320907 8.435707 39 H 13.560631 12.091978 10.174769 9.428547 10.428266 40 H 12.390384 11.504822 9.178414 8.429721 8.979249 41 H 9.953032 9.047438 6.759002 5.949163 6.529936 42 H 3.748807 3.337314 1.087717 2.182207 2.842554 43 H 4.127598 2.788567 1.092602 2.157003 3.473715 16 17 18 19 20 16 C 0.000000 17 C 1.388751 0.000000 18 C 2.434397 1.398865 0.000000 19 C 2.789624 2.389485 1.381528 0.000000 20 C 2.400765 2.736324 2.382629 1.367938 0.000000 21 C 3.578048 4.725542 5.028255 4.300795 3.011174 22 C 4.550949 5.746729 6.170584 5.544376 4.321627 23 C 6.517789 7.746474 8.347935 7.870654 6.701866 24 C 6.626725 7.753011 8.127105 7.482190 6.346570 25 C 7.937626 8.982878 9.240468 8.530291 7.463403 26 C 9.081171 10.171409 10.519707 9.865501 8.780300 27 C 10.308875 11.340793 11.600970 10.900991 9.867574 28 C 10.527784 11.455116 11.549471 10.765540 9.817349 29 C 9.566771 10.421445 10.403699 9.561937 8.665086 30 C 8.234112 9.141047 9.190032 8.370748 7.411200 31 C 11.889710 12.772428 12.806941 12.001310 11.102110 32 H 4.650461 4.727867 4.924000 4.924676 4.784381 33 H 4.002520 5.098955 6.034248 5.993867 5.069954 34 H 1.083539 2.133332 3.402373 3.871624 3.399830 35 H 3.401307 2.144238 1.090124 2.176495 3.387508 36 H 3.972720 4.902717 4.897281 3.936684 2.704856 37 H 7.380616 8.616899 9.296490 8.887249 7.732794 38 H 9.136850 10.297469 10.779002 10.205333 9.075053 39 H 11.204337 12.265324 12.583952 11.918516 10.868788 40 H 9.970527 10.723577 10.568306 9.670812 8.869670 41 H 7.542453 8.372298 8.310067 7.431419 6.521563 42 H 4.049058 4.999110 5.088128 4.177087 2.938350 43 H 4.386476 5.613369 6.099508 5.461213 4.173125 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795708 2.427620 0.000000 24 C 3.527123 2.223558 1.402556 0.000000 25 C 4.802341 3.603197 2.550853 1.469475 0.000000 26 C 6.016175 4.726055 3.019616 2.506308 1.401994 27 C 7.215298 5.984414 4.403700 3.775841 2.422005 28 C 7.410377 6.328394 5.212529 4.262197 2.792942 29 C 6.470828 5.548337 4.965270 3.755841 2.422413 30 C 5.105155 4.163789 3.789257 2.476808 1.402787 31 C 8.790031 7.742484 6.616930 5.692029 4.222795 32 H 6.505378 7.734543 9.815415 9.942683 11.276603 33 H 4.630693 5.276115 6.649166 7.243897 8.693292 34 H 3.896640 4.644106 6.317949 6.654108 8.028488 35 H 6.070379 7.179124 9.315104 9.063941 10.122675 36 H 1.084655 2.091207 4.462266 3.866898 4.921106 37 H 4.844556 3.492015 1.082172 2.236056 2.935153 38 H 6.194799 4.838186 2.717520 2.744304 2.167404 39 H 8.150376 6.874509 5.061884 4.654272 3.407214 40 H 6.956725 6.193604 5.911361 4.626009 3.408108 41 H 4.478313 3.775772 4.061282 2.666654 2.150175 42 H 2.688242 3.858801 6.043414 5.855906 7.048017 43 H 2.816043 3.507856 5.203839 5.400819 6.721059 26 27 28 29 30 26 C 0.000000 27 C 1.386717 0.000000 28 C 2.410526 1.401849 0.000000 29 C 2.794749 2.432069 1.402497 0.000000 30 C 2.420412 2.793933 2.409906 1.385814 0.000000 31 C 3.716650 2.449989 1.429854 2.451823 3.716860 32 H 12.417345 13.661870 13.869758 12.865157 11.540253 33 H 9.541878 10.898148 11.460131 10.772598 9.399811 34 H 9.059922 10.342129 10.698965 9.849625 8.496934 35 H 11.406374 12.446048 12.338194 11.167836 10.003912 36 H 6.241775 7.314392 7.305900 6.220933 4.923211 37 H 2.885583 4.216248 5.257615 5.294750 4.305656 38 H 1.085038 2.131947 3.387379 3.879644 3.410766 39 H 2.150339 1.084899 2.158714 3.413630 3.878800 40 H 3.879772 3.413538 2.159209 1.085052 2.150213 41 H 3.399284 3.878497 3.397566 2.148046 1.084645 42 H 8.214958 9.370627 9.511642 8.529609 7.246790 43 H 7.685234 8.947463 9.346711 8.578565 7.255458 31 32 33 34 35 31 C 0.000000 32 H 15.225198 0.000000 33 H 12.881103 4.164421 0.000000 34 H 12.087728 4.932056 3.520673 0.000000 35 H 13.555820 5.497854 6.992881 4.270892 0.000000 36 H 8.622753 6.666938 5.411525 4.528191 5.886253 37 H 6.588997 10.675442 7.275380 7.073457 10.250650 38 H 4.579873 12.423414 9.262566 8.989787 11.696811 39 H 2.670958 14.551347 11.615628 11.171372 13.435268 40 H 2.673383 13.203987 11.407487 10.352887 11.271027 41 H 4.596809 10.787922 8.971923 7.918359 9.102648 42 H 10.835464 4.591813 3.832308 4.507379 6.122311 43 H 10.724000 5.156799 2.778375 4.416728 7.177600 36 37 38 39 40 36 H 0.000000 37 H 5.541969 0.000000 38 H 6.590997 2.226003 0.000000 39 H 8.313754 4.665010 2.457256 0.000000 40 H 6.551385 6.319029 4.964626 4.307192 0.000000 41 H 4.122035 4.787083 4.304065 4.963382 2.483640 42 H 2.689773 7.017368 8.356509 10.285160 8.897000 43 H 3.390916 6.028430 7.602084 9.746427 9.142058 41 42 43 41 H 0.000000 42 H 6.547694 0.000000 43 H 6.783929 1.784517 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396609 0.0578440 0.0550117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4718257984 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4270272109 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.001243 -0.000742 0.000460 Rot= 1.000000 0.000013 -0.000004 -0.000047 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2469. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3202 1001. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2469. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2469 1717. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682306 A.U. after 8 cycles NFock= 8 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 0.000004202 0.000013998 0.000001917 2 9 -0.000000943 -0.000000665 -0.000002308 3 9 -0.000012672 -0.000008903 -0.000014271 4 8 0.000009749 0.000019218 0.000009604 5 1 -0.000009629 -0.000001763 -0.000006521 6 7 -0.000017526 0.000003746 -0.000004984 7 7 -0.000003050 0.000003632 -0.000000322 8 7 0.000004338 -0.000000253 -0.000002161 9 7 0.000000587 0.000002255 0.000006252 10 7 0.000002233 -0.000002722 -0.000004474 11 6 0.000009205 -0.000001936 0.000003419 12 6 0.000009430 -0.000000280 0.000007869 13 6 -0.000004097 0.000006793 -0.000003582 14 6 -0.000010220 -0.000024176 0.000006250 15 6 -0.000008926 0.000009289 -0.000011614 16 6 0.000000763 -0.000008306 0.000005747 17 6 0.000001758 0.000012848 0.000007164 18 6 0.000001115 -0.000009625 -0.000000336 19 6 -0.000011647 0.000003051 -0.000009955 20 6 0.000022569 0.000006019 0.000024090 21 6 0.000005707 -0.000004749 -0.000001417 22 6 -0.000003939 -0.000016298 -0.000002316 23 6 -0.000003599 -0.000003474 -0.000001024 24 6 0.000002595 0.000002418 -0.000004045 25 6 0.000002272 0.000002195 -0.000002777 26 6 -0.000000547 0.000001417 0.000002925 27 6 0.000001683 0.000000506 -0.000004896 28 6 0.000002133 -0.000001676 -0.000005134 29 6 0.000000667 -0.000003759 0.000002649 30 6 -0.000000422 -0.000000766 -0.000000265 31 6 -0.000001991 0.000002708 0.000009129 32 1 -0.000000697 0.000000816 -0.000001140 33 1 0.000002288 -0.000002396 -0.000001415 34 1 -0.000000231 -0.000000941 -0.000004987 35 1 -0.000000759 0.000003567 0.000000445 36 1 0.000002338 0.000000693 0.000002858 37 1 0.000001135 -0.000001205 -0.000000379 38 1 0.000001134 -0.000002820 -0.000000721 39 1 0.000000760 -0.000001876 0.000001068 40 1 -0.000000168 0.000000640 0.000000471 41 1 0.000000261 0.000000303 0.000000214 42 1 -0.000000539 0.000003592 0.000002540 43 1 0.000002681 -0.000001114 -0.000003564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024176 RMS 0.000006651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020843 RMS 0.000003295 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.18D-08 DEPred=-1.20D-08 R= 9.84D-01 Trust test= 9.84D-01 RLast= 3.14D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00021 0.00300 0.00559 0.00742 0.01100 Eigenvalues --- 0.01305 0.01520 0.01570 0.01745 0.01795 Eigenvalues --- 0.01821 0.01837 0.02003 0.02018 0.02057 Eigenvalues --- 0.02062 0.02123 0.02127 0.02160 0.02166 Eigenvalues --- 0.02167 0.02190 0.02195 0.02200 0.02248 Eigenvalues --- 0.02258 0.02305 0.02419 0.02462 0.02507 Eigenvalues --- 0.02559 0.03444 0.04173 0.04786 0.05548 Eigenvalues --- 0.05559 0.06390 0.06532 0.07204 0.08014 Eigenvalues --- 0.08176 0.08385 0.09332 0.12620 0.13144 Eigenvalues --- 0.15785 0.15857 0.15895 0.15982 0.16000 Eigenvalues --- 0.16003 0.16005 0.16028 0.16129 0.16151 Eigenvalues --- 0.16260 0.16884 0.20309 0.22044 0.22957 Eigenvalues --- 0.23025 0.23239 0.23666 0.23819 0.23906 Eigenvalues --- 0.23988 0.24295 0.24877 0.24908 0.25015 Eigenvalues --- 0.25073 0.25274 0.25589 0.25895 0.26990 Eigenvalues --- 0.28789 0.29464 0.32865 0.33507 0.34310 Eigenvalues --- 0.34445 0.34902 0.35106 0.35269 0.35305 Eigenvalues --- 0.35322 0.35386 0.35508 0.35576 0.35742 Eigenvalues --- 0.35899 0.36023 0.36374 0.39047 0.40577 Eigenvalues --- 0.40776 0.41280 0.41614 0.42342 0.42449 Eigenvalues --- 0.43778 0.44632 0.44953 0.45392 0.45819 Eigenvalues --- 0.46357 0.46573 0.46767 0.48292 0.48462 Eigenvalues --- 0.49177 0.51535 0.52205 0.52334 0.53558 Eigenvalues --- 0.54166 0.54671 0.55885 0.56569 0.60064 Eigenvalues --- 0.63731 0.66644 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.68711713D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.39644 -0.34683 -0.04961 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055580 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36037 -0.00001 -0.00000 -0.00002 -0.00003 3.36035 R2 3.19023 -0.00000 -0.00001 -0.00000 -0.00001 3.19022 R3 2.54814 0.00000 -0.00001 0.00000 -0.00000 2.54814 R4 2.59237 -0.00002 -0.00000 -0.00003 -0.00003 2.59234 R5 1.82723 0.00001 -0.00000 0.00001 0.00000 1.82723 R6 2.66722 -0.00002 0.00001 -0.00002 -0.00000 2.66722 R7 2.56904 -0.00000 -0.00000 0.00000 -0.00000 2.56904 R8 2.49445 0.00000 0.00001 0.00000 0.00001 2.49446 R9 2.55396 0.00000 -0.00000 0.00000 0.00000 2.55396 R10 2.49478 0.00000 0.00000 -0.00000 0.00000 2.49478 R11 2.54482 -0.00000 -0.00001 0.00000 -0.00001 2.54481 R12 2.71851 -0.00000 0.00001 0.00000 0.00001 2.71852 R13 2.53483 0.00000 -0.00001 0.00001 -0.00000 2.53483 R14 2.53130 -0.00001 0.00001 -0.00000 0.00000 2.53131 R15 2.19748 -0.00001 0.00000 -0.00000 -0.00000 2.19747 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92696 0.00001 -0.00003 0.00002 -0.00001 2.92696 R19 2.05549 0.00000 -0.00000 0.00000 0.00000 2.05549 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95367 0.00001 -0.00001 0.00001 -0.00000 2.95367 R22 2.78768 -0.00000 -0.00000 -0.00001 -0.00002 2.78766 R23 2.64031 0.00000 0.00000 -0.00000 -0.00000 2.64031 R24 2.63684 0.00000 0.00001 0.00000 0.00001 2.63686 R25 2.62436 0.00000 -0.00000 0.00000 0.00000 2.62436 R26 2.04759 0.00000 0.00000 0.00000 0.00001 2.04760 R27 2.64347 -0.00001 0.00001 -0.00001 -0.00000 2.64347 R28 2.61071 -0.00000 -0.00000 -0.00000 -0.00000 2.61071 R29 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R30 2.58503 0.00001 -0.00000 0.00001 0.00001 2.58504 R31 2.61351 -0.00000 0.00000 -0.00000 0.00000 2.61351 R32 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R33 2.65045 0.00000 -0.00000 0.00000 0.00000 2.65045 R34 2.04501 0.00000 -0.00000 0.00000 0.00000 2.04501 R35 2.77691 -0.00000 0.00000 -0.00000 -0.00000 2.77690 R36 2.64938 -0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65088 0.00000 -0.00000 -0.00000 -0.00000 2.65088 R38 2.62052 -0.00000 0.00000 -0.00000 0.00000 2.62052 R39 2.05042 0.00000 -0.00000 0.00000 0.00000 2.05042 R40 2.64911 -0.00000 -0.00000 -0.00000 -0.00000 2.64911 R41 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R42 2.65033 -0.00000 -0.00000 -0.00000 -0.00000 2.65033 R43 2.70203 0.00000 0.00000 0.00000 0.00001 2.70204 R44 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R45 2.05045 0.00000 -0.00000 0.00000 -0.00000 2.05045 R46 2.04968 0.00000 -0.00000 0.00000 0.00000 2.04968 A1 1.55101 0.00000 -0.00000 0.00001 0.00001 1.55102 A2 1.90079 0.00000 0.00001 0.00000 0.00001 1.90081 A3 1.78705 0.00000 -0.00000 -0.00000 -0.00000 1.78705 A4 1.78448 -0.00000 -0.00000 -0.00000 -0.00000 1.78447 A5 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A6 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A7 2.24915 -0.00000 0.00000 -0.00001 -0.00001 2.24914 A8 1.95611 -0.00000 0.00001 -0.00000 0.00000 1.95612 A9 2.01136 0.00000 0.00000 0.00000 0.00000 2.01136 A10 2.15078 -0.00000 -0.00000 -0.00000 -0.00001 2.15077 A11 2.12101 -0.00000 0.00000 0.00000 0.00000 2.12102 A12 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A13 2.21938 -0.00000 0.00000 -0.00001 -0.00000 2.21938 A14 2.13874 0.00000 -0.00001 0.00001 0.00000 2.13874 A15 1.93082 0.00000 -0.00001 0.00001 0.00000 1.93082 A16 1.88045 0.00000 -0.00001 0.00000 -0.00000 1.88045 A17 1.91749 -0.00000 0.00000 -0.00002 -0.00001 1.91747 A18 1.92854 -0.00000 0.00002 -0.00001 0.00001 1.92855 A19 1.88929 0.00000 0.00000 0.00001 0.00001 1.88930 A20 1.91747 0.00000 -0.00001 -0.00000 -0.00001 1.91746 A21 1.82844 0.00001 -0.00001 0.00002 0.00002 1.82846 A22 1.95347 -0.00000 0.00001 -0.00001 -0.00000 1.95346 A23 1.96026 -0.00000 0.00001 -0.00000 0.00001 1.96026 A24 1.90572 -0.00000 0.00005 -0.00002 0.00003 1.90575 A25 1.94712 -0.00001 0.00006 -0.00004 0.00002 1.94714 A26 1.86956 0.00000 -0.00011 0.00004 -0.00007 1.86950 A27 2.08518 -0.00000 0.00002 -0.00001 0.00001 2.08519 A28 2.12375 -0.00000 -0.00000 0.00000 -0.00000 2.12375 A29 2.06938 0.00000 -0.00002 0.00001 -0.00001 2.06937 A30 2.07563 -0.00000 0.00001 -0.00001 0.00000 2.07563 A31 2.13272 0.00001 0.00002 0.00001 0.00003 2.13275 A32 2.07291 -0.00000 -0.00003 -0.00001 -0.00004 2.07287 A33 2.06717 -0.00000 -0.00000 -0.00000 -0.00001 2.06716 A34 2.09113 -0.00000 0.00001 0.00000 0.00001 2.09114 A35 2.12382 0.00001 -0.00001 0.00000 -0.00000 2.12382 A36 2.06819 0.00000 0.00001 -0.00000 0.00001 2.06819 A37 2.06720 0.00000 -0.00001 0.00001 -0.00000 2.06720 A38 2.14662 -0.00000 0.00000 -0.00001 -0.00001 2.14661 A39 2.09660 0.00000 -0.00001 0.00001 -0.00001 2.09659 A40 2.05562 0.00000 -0.00001 0.00001 -0.00000 2.05562 A41 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A42 2.12845 -0.00000 0.00001 -0.00002 -0.00000 2.12845 A43 2.22255 0.00001 0.00002 0.00002 0.00004 2.22259 A44 2.04760 -0.00000 -0.00002 0.00000 -0.00002 2.04759 A45 2.01303 -0.00000 -0.00000 -0.00002 -0.00002 2.01301 A46 1.96754 0.00000 -0.00000 0.00000 0.00000 1.96754 A47 2.19507 0.00000 -0.00001 0.00002 0.00001 2.19508 A48 2.11917 -0.00001 0.00001 -0.00002 -0.00001 2.11916 A49 1.95001 -0.00000 0.00001 -0.00001 0.00000 1.95002 A50 2.10205 0.00000 -0.00001 -0.00000 -0.00001 2.10204 A51 2.23100 0.00000 0.00000 0.00001 0.00001 2.23102 A52 2.00002 0.00000 -0.00001 0.00000 -0.00001 2.00000 A53 2.09667 -0.00000 -0.00000 -0.00001 -0.00001 2.09665 A54 2.18641 0.00000 0.00002 0.00000 0.00002 2.18644 A55 2.12164 -0.00000 0.00001 -0.00000 0.00001 2.12164 A56 2.07935 0.00000 -0.00000 0.00000 -0.00000 2.07935 A57 2.08219 0.00000 -0.00001 0.00000 -0.00000 2.08219 A58 2.10433 -0.00000 0.00000 -0.00000 0.00000 2.10433 A59 2.10717 -0.00000 0.00001 -0.00000 0.00001 2.10718 A60 2.07162 0.00000 -0.00001 0.00000 -0.00001 2.07161 A61 2.08802 0.00000 0.00000 0.00000 0.00000 2.08802 A62 2.10190 -0.00000 -0.00000 -0.00000 -0.00000 2.10190 A63 2.09325 -0.00000 -0.00000 0.00000 0.00000 2.09326 A64 2.09930 -0.00000 -0.00000 0.00000 -0.00000 2.09930 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A66 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A67 2.08745 0.00000 0.00000 -0.00000 -0.00000 2.08745 A68 2.09290 0.00000 0.00000 0.00000 0.00000 2.09291 A69 2.10283 -0.00000 -0.00000 -0.00000 -0.00000 2.10283 A70 2.10506 -0.00000 0.00000 -0.00000 0.00000 2.10506 A71 2.07833 0.00000 -0.00000 0.00000 0.00000 2.07833 A72 2.09980 -0.00000 -0.00000 -0.00000 -0.00001 2.09979 A73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14140 0.00000 -0.00001 0.00001 -0.00000 3.14140 D1 -0.00735 0.00000 0.00000 0.00007 0.00007 -0.00727 D2 3.07768 0.00000 0.00003 0.00007 0.00010 3.07778 D3 0.00036 -0.00000 0.00001 -0.00007 -0.00006 0.00029 D4 3.12652 -0.00000 0.00005 -0.00002 0.00003 3.12655 D5 -2.88043 0.00000 0.00020 0.00022 0.00042 -2.88001 D6 -0.81753 0.00000 0.00025 0.00021 0.00046 -0.81707 D7 1.28634 0.00001 0.00012 0.00025 0.00037 1.28671 D8 0.00380 -0.00001 0.00006 -0.00012 -0.00006 0.00374 D9 3.13645 -0.00000 0.00002 -0.00005 -0.00004 3.13641 D10 -0.01139 0.00001 -0.00006 0.00017 0.00011 -0.01128 D11 3.12974 0.00000 -0.00002 0.00003 0.00001 3.12975 D12 -0.01205 0.00000 -0.00001 0.00010 0.00009 -0.01196 D13 -3.02716 0.00000 -0.00005 0.00014 0.00009 -3.02707 D14 0.00509 0.00000 -0.00003 0.00002 -0.00001 0.00508 D15 -3.12773 -0.00000 0.00001 -0.00005 -0.00004 -3.12776 D16 0.01555 -0.00001 0.00005 -0.00018 -0.00013 0.01542 D17 -3.12561 -0.00000 0.00001 -0.00004 -0.00003 -3.12564 D18 3.01759 -0.00001 0.00009 -0.00023 -0.00014 3.01745 D19 -0.12357 -0.00000 0.00005 -0.00009 -0.00004 -0.12361 D20 1.75036 -0.00000 0.00000 -0.00003 -0.00003 1.75033 D21 -0.35942 -0.00000 -0.00001 -0.00004 -0.00004 -0.35946 D22 -2.44793 -0.00000 0.00000 -0.00002 -0.00002 -2.44795 D23 -1.23822 -0.00000 -0.00004 0.00002 -0.00002 -1.23824 D24 2.93518 0.00000 -0.00005 0.00001 -0.00004 2.93515 D25 0.84667 0.00000 -0.00004 0.00003 -0.00001 0.84666 D26 0.01254 -0.00000 -0.00001 -0.00005 -0.00006 0.01247 D27 -3.07528 -0.00000 -0.00004 -0.00005 -0.00009 -3.07537 D28 -0.01251 0.00000 0.00002 -0.00000 0.00002 -0.01249 D29 -3.14043 0.00000 -0.00001 0.00001 0.00001 -3.14042 D30 1.20772 -0.00000 -0.00000 0.00004 0.00004 1.20775 D31 -0.88734 -0.00000 -0.00003 0.00005 0.00002 -0.88732 D32 -2.95041 -0.00000 0.00004 0.00003 0.00007 -2.95035 D33 -2.99450 0.00000 -0.00001 0.00005 0.00004 -2.99446 D34 1.19363 0.00000 -0.00003 0.00006 0.00002 1.19365 D35 -0.86945 0.00000 0.00003 0.00004 0.00007 -0.86937 D36 -0.89409 0.00000 0.00000 0.00004 0.00005 -0.89404 D37 -2.98914 0.00000 -0.00003 0.00005 0.00003 -2.98912 D38 1.23097 0.00000 0.00004 0.00004 0.00008 1.23104 D39 -0.08425 -0.00000 0.00010 -0.00005 0.00005 -0.08420 D40 -3.11839 -0.00000 0.00007 -0.00006 0.00001 -3.11838 D41 1.93205 0.00000 0.00013 -0.00004 0.00009 1.93214 D42 -1.10209 0.00000 0.00009 -0.00005 0.00005 -1.10204 D43 -2.24009 -0.00000 0.00016 -0.00007 0.00009 -2.23999 D44 1.00896 -0.00000 0.00013 -0.00007 0.00005 1.00901 D45 0.13479 -0.00000 -0.00026 -0.00003 -0.00029 0.13450 D46 -3.00895 -0.00000 -0.00017 -0.00005 -0.00022 -3.00918 D47 -1.91212 -0.00000 -0.00030 -0.00004 -0.00034 -1.91246 D48 1.22732 -0.00000 -0.00021 -0.00006 -0.00027 1.22706 D49 2.28644 0.00000 -0.00032 -0.00002 -0.00034 2.28610 D50 -0.85730 -0.00000 -0.00023 -0.00004 -0.00027 -0.85757 D51 -3.06395 -0.00000 -0.00004 -0.00002 -0.00006 -3.06401 D52 0.01009 -0.00000 -0.00004 -0.00004 -0.00008 0.01001 D53 -0.02646 -0.00000 -0.00001 -0.00001 -0.00002 -0.02648 D54 3.04758 -0.00000 -0.00001 -0.00003 -0.00004 3.04755 D55 0.02285 0.00000 0.00007 0.00001 0.00008 0.02293 D56 3.11050 0.00000 0.00008 0.00005 0.00013 3.11063 D57 -3.01223 0.00000 0.00003 0.00001 0.00004 -3.01220 D58 0.07542 0.00000 0.00005 0.00004 0.00009 0.07550 D59 3.13743 -0.00000 -0.00001 -0.00002 -0.00003 3.13740 D60 -0.05388 -0.00000 -0.00005 -0.00001 -0.00006 -0.05394 D61 0.06104 0.00000 -0.00001 -0.00001 -0.00002 0.06103 D62 -3.13026 0.00000 -0.00005 0.00001 -0.00004 -3.13031 D63 -3.10527 0.00000 0.00002 0.00002 0.00004 -3.10523 D64 0.08687 0.00000 0.00007 0.00001 0.00008 0.08695 D65 0.08671 0.00000 0.00006 0.00000 0.00007 0.08677 D66 -3.00434 -0.00000 0.00011 -0.00000 0.00011 -3.00423 D67 -0.03789 0.00000 -0.00002 0.00002 0.00000 -0.03789 D68 3.05071 0.00000 -0.00007 0.00003 -0.00004 3.05067 D69 3.04363 -0.00000 -0.00002 -0.00001 -0.00003 3.04360 D70 -0.04275 -0.00000 -0.00003 -0.00005 -0.00008 -0.04283 D71 0.06864 0.00000 0.00011 -0.00002 0.00009 0.06873 D72 -3.13409 0.00000 0.00014 -0.00002 0.00011 -3.13398 D73 -3.07084 0.00000 0.00002 -0.00000 0.00002 -3.07082 D74 0.00962 0.00000 0.00005 -0.00000 0.00004 0.00966 D75 0.00680 0.00000 -0.00002 0.00006 0.00004 0.00684 D76 3.13391 0.00000 0.00001 0.00004 0.00005 3.13396 D77 -3.11795 -0.00000 -0.00007 0.00001 -0.00006 -3.11801 D78 0.00916 -0.00000 -0.00004 -0.00001 -0.00005 0.00911 D79 -2.99401 -0.00000 -0.00050 0.00003 -0.00047 -2.99448 D80 0.14523 -0.00000 -0.00049 0.00003 -0.00046 0.14477 D81 0.16281 -0.00000 -0.00053 0.00004 -0.00048 0.16233 D82 -2.98114 0.00000 -0.00052 0.00005 -0.00047 -2.98161 D83 -3.13920 0.00000 -0.00000 -0.00000 -0.00001 -3.13920 D84 0.01452 0.00000 -0.00004 -0.00000 -0.00004 0.01447 D85 0.00475 -0.00000 -0.00001 -0.00000 -0.00002 0.00473 D86 -3.12472 -0.00000 -0.00005 -0.00000 -0.00006 -3.12477 D87 3.13946 -0.00000 0.00001 0.00000 0.00001 3.13947 D88 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D89 -0.00443 0.00000 0.00001 0.00001 0.00002 -0.00441 D90 3.13909 0.00000 0.00001 0.00000 0.00001 3.13910 D91 -0.00182 0.00000 0.00000 -0.00000 0.00000 -0.00181 D92 -3.13925 -0.00000 -0.00001 -0.00000 -0.00001 -3.13926 D93 3.12790 0.00000 0.00004 -0.00000 0.00004 3.12794 D94 -0.00954 0.00000 0.00003 -0.00000 0.00003 -0.00951 D95 -0.00149 0.00000 0.00001 0.00000 0.00001 -0.00148 D96 -3.14117 0.00000 0.00001 0.00000 0.00001 -3.14116 D97 3.13596 0.00000 0.00002 0.00000 0.00002 3.13599 D98 -0.00371 0.00000 0.00002 0.00000 0.00002 -0.00369 D99 0.00181 -0.00000 -0.00001 -0.00000 -0.00001 0.00180 D100 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D101 3.14148 0.00000 -0.00000 -0.00000 -0.00001 3.14148 D102 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D103 0.00118 -0.00000 -0.00000 -0.00000 -0.00001 0.00117 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13884 -0.00000 -0.00001 -0.00000 -0.00001 -3.13885 D106 0.00080 0.00000 -0.00001 0.00000 -0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002978 0.000006 NO RMS Displacement 0.000556 0.000004 NO Predicted change in Energy=-6.981443D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183462 5.330518 7.762812 2 9 0 -0.085474 7.402933 1.271510 3 9 0 2.978094 10.137362 4.855312 4 8 0 2.686143 5.905114 5.076671 5 1 0 1.736555 5.731952 5.019651 6 7 0 4.841546 6.198744 1.554423 7 7 0 4.817228 8.211601 2.588649 8 7 0 4.678897 7.211798 3.487427 9 7 0 1.868200 7.711973 8.779687 10 7 0 -0.065119 9.160644 15.984545 11 6 0 4.914293 7.552178 1.449078 12 6 0 4.684278 6.023796 2.853305 13 6 0 4.398145 7.496143 4.869395 14 6 0 2.892108 7.298165 5.172185 15 6 0 2.048284 8.086470 4.118836 16 6 0 1.300224 7.382853 3.171484 17 6 0 0.629514 8.092103 2.183688 18 6 0 0.632867 9.490616 2.152540 19 6 0 1.409257 10.168589 3.072424 20 6 0 2.118105 9.476253 4.015542 21 6 0 2.532087 7.827781 6.501100 22 6 0 2.184158 7.103524 7.626761 23 6 0 1.764023 5.489057 9.390363 24 6 0 1.641562 6.834736 9.766286 25 6 0 1.279483 7.311337 11.108338 26 6 0 1.205943 6.437575 12.202286 27 6 0 0.859399 6.909121 13.459480 28 6 0 0.582675 8.271918 13.636636 29 6 0 0.657010 9.155710 12.550183 30 6 0 1.003927 8.673642 11.298088 31 6 0 0.225504 8.762216 14.931444 32 1 0 5.050363 8.066864 0.507774 33 1 0 4.571849 5.085937 3.376136 34 1 0 1.275065 6.299949 3.144141 35 1 0 -0.014130 9.995510 1.435010 36 1 0 2.538023 8.905220 6.625878 37 1 0 1.609266 4.611644 10.004605 38 1 0 1.429508 5.382309 12.085073 39 1 0 0.805280 6.231344 14.304878 40 1 0 0.441816 10.209427 12.694086 41 1 0 1.064167 9.346813 10.449756 42 1 0 4.693494 8.524985 5.062739 43 1 0 4.967918 6.819577 5.510796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181920 0.000000 3 F 5.673689 5.450338 0.000000 4 O 2.792526 4.940098 4.248077 0.000000 5 H 2.808168 4.490047 4.579963 0.966931 0.000000 6 N 6.809061 5.079925 5.466355 4.139832 4.676181 7 N 6.481460 5.140553 3.496960 4.006452 4.642087 8 N 5.295783 5.257951 3.650036 2.864295 3.632496 9 N 2.608592 7.764346 4.745008 4.200726 4.251551 10 N 9.344671 14.817670 11.579074 11.711090 11.628880 11 C 7.228862 5.005144 4.694089 4.564745 5.114707 12 C 5.553195 5.211010 4.882675 2.991652 3.669782 13 C 4.238704 5.749460 2.998796 2.346335 3.196718 14 C 3.329439 4.908384 2.858119 1.411430 1.952330 15 C 4.570789 3.623176 2.369199 2.466298 2.540157 16 C 5.106121 2.351694 3.638385 2.781046 2.516263 17 C 6.416209 1.348418 4.103230 4.169172 3.852082 18 C 7.154433 2.377109 3.636392 5.061848 4.854482 19 C 6.782777 3.623032 2.375061 4.881051 4.856188 20 C 5.588687 4.084621 1.371809 3.768514 3.895331 21 C 2.819535 5.863508 2.870837 2.397786 2.687017 22 C 1.778218 6.755004 4.185145 2.862016 2.979694 23 C 1.688190 8.543964 6.606617 4.430728 4.377542 24 C 2.563248 8.687158 6.067234 4.893653 4.873982 25 C 3.991663 9.931500 7.069090 6.351155 6.306781 26 C 4.678681 11.049051 8.414688 7.297185 7.236691 27 C 6.057818 12.234511 9.430913 8.638086 8.566554 28 C 6.761373 12.413617 9.291370 9.126847 9.057333 29 C 6.315146 11.438181 8.097044 8.398639 8.342448 30 C 5.006591 10.165321 6.895591 7.014316 6.972019 31 C 8.185318 13.730919 10.535474 10.551508 10.474226 32 H 8.266939 5.234588 5.242361 5.580100 6.065490 33 H 5.000714 5.611469 5.499538 2.668100 3.340266 34 H 4.805944 2.564056 4.533669 2.425223 2.013239 35 H 8.162882 2.598707 4.546646 6.106104 5.838876 36 H 3.767868 6.148891 2.201531 3.379737 3.645812 37 H 2.423245 9.323646 7.676097 5.207424 5.110876 38 H 4.387832 11.104559 8.790796 7.139339 7.080728 39 H 6.746073 13.116201 10.453343 9.423581 9.345164 40 H 7.152241 11.774110 8.239191 9.032670 8.978924 41 H 4.960153 9.452012 5.965391 6.583778 6.557847 42 H 4.878040 6.202495 2.363341 3.300511 4.067724 43 H 3.878411 6.621829 3.923870 2.496238 3.444686 6 7 8 9 10 6 N 0.000000 7 N 2.263141 0.000000 8 N 2.188433 1.351497 0.000000 9 N 7.958335 6.875707 6.013169 0.000000 10 N 15.526642 14.289437 13.508576 7.599101 0.000000 11 C 1.359475 1.320183 2.079937 7.939902 15.448673 12 C 1.320013 2.207761 1.346658 6.775119 14.311745 13 C 3.587323 2.426790 1.438579 4.662358 12.092884 14 C 4.254085 3.348897 2.457332 3.772757 11.363148 15 C 4.235804 3.166099 2.843212 4.679339 12.100222 16 C 4.069148 3.660032 3.397721 5.646490 13.007660 17 C 4.660687 4.208946 4.344212 6.722057 13.859580 18 C 5.376536 4.397152 4.831696 6.971994 13.853534 19 C 5.463022 3.959559 4.427797 6.230445 13.035053 20 C 4.921007 3.304639 3.458948 5.086474 12.170583 21 C 5.697102 4.547137 3.751060 2.376156 9.922587 22 C 6.689815 5.791672 4.834204 1.341372 8.896266 23 C 8.448476 7.937103 6.805069 2.307625 7.765922 24 C 8.836237 7.968631 6.985102 1.339510 6.854877 25 C 10.256874 9.268830 8.345311 2.435100 5.385655 26 C 11.253961 10.421639 9.413267 3.711719 4.830753 27 C 12.573485 11.641986 10.682791 4.854144 3.507141 28 C 12.977515 11.831867 10.995878 5.055301 2.592710 29 C 12.130982 10.836555 10.103856 4.215210 3.509463 30 C 10.760643 9.518879 8.754931 2.830922 4.831450 31 C 14.381374 13.180732 12.377480 6.453338 1.162854 32 H 2.151500 2.098891 3.122092 8.869986 16.336920 33 H 2.151677 3.232665 2.131462 6.588183 14.038400 34 H 3.906051 4.063238 3.540535 5.839948 13.223298 35 H 6.165004 5.277806 5.829749 7.918459 14.573557 36 H 6.192810 4.687761 4.159434 2.551744 9.717316 37 H 9.185428 8.845739 7.658788 3.343577 7.697834 38 H 11.099692 10.472039 9.371503 4.067599 5.631661 39 H 13.374102 12.541417 11.531844 5.818057 3.487072 40 H 12.630728 11.191755 10.568879 4.857403 3.490566 41 H 10.163950 8.784712 8.130103 2.471498 5.651888 42 H 4.212078 2.496926 2.050923 4.739090 11.930394 43 H 4.006780 3.240274 2.081199 4.592415 11.853754 11 12 13 14 15 11 C 0.000000 12 C 2.088231 0.000000 13 C 3.459496 2.512827 0.000000 14 C 4.244441 3.195793 1.548878 0.000000 15 C 3.953111 3.578360 2.536468 1.563013 0.000000 16 C 4.007100 3.660614 3.534522 2.558138 1.397192 17 C 4.380697 4.600803 4.665916 3.831552 2.399529 18 C 4.752158 5.378088 5.053368 4.362255 2.800240 19 C 4.665419 5.287067 4.393690 3.853204 2.416309 20 C 4.255288 4.455951 3.138229 2.584758 1.395364 21 C 5.592297 4.603552 2.500923 1.475169 2.444620 22 C 6.768950 5.495661 3.557943 2.562034 3.645570 23 C 8.788895 7.179621 5.604118 4.726359 5.883567 24 C 8.966685 7.596384 5.658247 4.783764 5.798789 25 C 10.323331 9.021971 6.977437 6.151313 7.074252 26 C 11.429159 9.983661 8.067343 7.280528 8.292802 27 C 12.692732 11.309485 9.308968 8.541810 9.489322 28 C 12.954440 11.754039 9.592922 8.827718 9.631766 29 C 11.997096 10.957063 8.703147 7.929754 8.612000 30 C 10.656061 9.585459 7.364463 6.556207 7.278538 31 C 14.325611 13.162866 10.966253 10.222395 10.985975 32 H 1.081420 3.132037 4.446892 5.196700 4.696023 33 H 3.148518 1.079617 2.840615 3.307760 3.990387 34 H 4.205389 3.432722 3.763111 2.779249 2.177052 35 H 5.500856 6.313565 6.124540 5.448703 3.885988 36 H 5.854626 5.209734 2.920750 2.195729 2.682435 37 H 9.631561 7.911445 6.516791 5.675857 6.849046 38 H 11.400721 9.809718 8.083756 7.321046 8.435420 39 H 13.560980 12.092486 10.175300 9.428628 10.427943 40 H 12.390086 11.504736 9.178248 8.429613 8.979009 41 H 9.952707 9.047304 6.758758 5.949040 6.529739 42 H 3.748820 3.337309 1.087717 2.182214 2.842602 43 H 4.127606 2.788544 1.092602 2.157010 3.473735 16 17 18 19 20 16 C 0.000000 17 C 1.388751 0.000000 18 C 2.434394 1.398864 0.000000 19 C 2.789628 2.389487 1.381526 0.000000 20 C 2.400768 2.736323 2.382627 1.367942 0.000000 21 C 3.577958 4.725431 5.028124 4.300692 3.011120 22 C 4.550698 5.746412 6.170235 5.544103 4.321471 23 C 6.517363 7.745910 8.347338 7.870211 6.701627 24 C 6.626338 7.752484 8.126518 7.481733 6.346319 25 C 7.937203 8.982285 9.239788 8.529751 7.463103 26 C 9.080629 10.170646 10.518881 9.864897 8.779999 27 C 10.308327 11.340008 11.600100 10.900340 9.867243 28 C 10.527331 11.454455 11.548688 10.764905 9.816996 29 C 9.566438 10.420952 10.403063 9.561366 8.664736 30 C 8.233809 9.140605 9.189460 8.370227 7.410874 31 C 11.889252 12.771748 12.806127 12.000646 11.101743 32 H 4.650458 4.727920 4.924083 4.924665 4.784240 33 H 4.002654 5.099115 6.034398 5.993962 5.069969 34 H 1.083541 2.133312 3.402358 3.871631 3.399847 35 H 3.401300 2.144237 1.090125 2.176491 3.387506 36 H 3.972730 4.902716 4.897250 3.936655 2.704859 37 H 7.380152 8.616278 9.295840 8.886775 7.732542 38 H 9.136244 10.296621 10.778127 10.204740 9.074793 39 H 11.203722 12.264443 12.583000 11.917831 10.868458 40 H 9.970272 10.723188 10.567752 9.670263 8.869307 41 H 7.542287 8.372043 8.309662 7.430978 6.521246 42 H 4.049147 4.999226 5.088260 4.177200 2.938394 43 H 4.386529 5.613441 6.099589 5.461282 4.173146 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795707 2.427613 0.000000 24 C 3.527126 2.223562 1.402558 0.000000 25 C 4.802330 3.603194 2.550867 1.469474 0.000000 26 C 6.016216 4.726079 3.019612 2.506311 1.401995 27 C 7.215323 5.984430 4.403708 3.775844 2.422007 28 C 7.410353 6.328388 5.212555 4.262199 2.792946 29 C 6.470759 5.548309 4.965308 3.755841 2.422416 30 C 5.105080 4.163755 3.789293 2.476806 1.402787 31 C 8.790005 7.742479 6.616962 5.692034 4.222802 32 H 6.505292 7.734541 9.815574 9.942742 11.276627 33 H 4.630738 5.276319 6.649610 7.244233 8.693621 34 H 3.896607 4.643927 6.317587 6.653805 8.028160 35 H 6.070217 7.178707 9.314375 9.063221 10.121833 36 H 1.084657 2.091195 4.462244 3.866874 4.921061 37 H 4.844551 3.492006 1.082172 2.236063 2.935188 38 H 6.194898 4.838246 2.717491 2.744318 2.167410 39 H 8.150424 6.874536 5.061881 4.654273 3.407215 40 H 6.956619 6.193559 5.911405 4.626007 3.408109 41 H 4.478184 3.775715 4.061329 2.666654 2.150175 42 H 2.688244 3.858954 6.043756 5.856158 7.048240 43 H 2.816105 3.508170 5.204447 5.401303 6.721523 26 27 28 29 30 26 C 0.000000 27 C 1.386717 0.000000 28 C 2.410526 1.401847 0.000000 29 C 2.794747 2.432065 1.402495 0.000000 30 C 2.420409 2.793929 2.409905 1.385815 0.000000 31 C 3.716653 2.449991 1.429857 2.451823 3.716862 32 H 12.417559 13.662037 13.869726 12.864943 11.540047 33 H 9.542389 10.898630 11.460447 10.772751 9.399948 34 H 9.059454 10.341668 10.698622 9.849415 8.496751 35 H 11.405337 12.444948 12.337205 11.167040 10.003204 36 H 6.241798 7.314391 7.305832 6.220800 4.923070 37 H 2.885567 4.216262 5.257675 5.294836 4.305735 38 H 1.085038 2.131942 3.387376 3.879643 3.410768 39 H 2.150338 1.084899 2.158713 3.413627 3.878797 40 H 3.879771 3.413535 2.159209 1.085051 2.150213 41 H 3.399283 3.878494 3.397564 2.148044 1.084645 42 H 8.215438 9.371049 9.511812 8.529527 7.246694 43 H 7.685989 8.948158 9.347135 8.578719 7.255586 31 32 33 34 35 31 C 0.000000 32 H 15.225145 0.000000 33 H 12.881416 4.164421 0.000000 34 H 12.087383 4.932068 3.520857 0.000000 35 H 13.554784 5.498047 6.993074 4.270869 0.000000 36 H 8.622680 6.666775 5.411488 4.528244 5.886198 37 H 6.589065 10.675649 7.275882 7.073049 10.249848 38 H 4.579871 12.423819 9.263246 8.989225 11.695707 39 H 2.670961 14.551630 11.616213 11.170830 13.434056 40 H 2.673384 13.203616 11.407520 10.352766 11.270334 41 H 4.596807 10.787540 8.971901 7.918324 9.102152 42 H 10.835614 4.591834 3.832295 4.507489 6.122465 43 H 10.724409 5.156816 2.778336 4.416812 7.177700 36 37 38 39 40 36 H 0.000000 37 H 5.541947 0.000000 38 H 6.591094 2.225890 0.000000 39 H 8.313786 4.664994 2.457245 0.000000 40 H 6.551197 6.319131 4.964625 4.307191 0.000000 41 H 4.121807 4.787182 4.304071 4.963379 2.483635 42 H 2.689616 7.017744 8.357224 10.285724 8.896716 43 H 3.390827 6.029082 7.603105 9.747279 9.142010 41 42 43 41 H 0.000000 42 H 6.547317 0.000000 43 H 6.783769 1.784511 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396420 0.0578454 0.0550140 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4781933423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4333952593 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000592 -0.000372 0.000241 Rot= 1.000000 0.000007 -0.000002 -0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2878 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3084 3061. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682307 A.U. after 7 cycles NFock= 7 Conv=0.69D-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 -0.000000093 0.000011575 -0.000004371 2 9 -0.000001743 -0.000000106 -0.000001750 3 9 -0.000007616 -0.000005265 -0.000009939 4 8 0.000009684 0.000017200 0.000008573 5 1 -0.000006897 -0.000001586 -0.000002089 6 7 -0.000003450 0.000003310 0.000000548 7 7 -0.000011827 0.000002867 -0.000001012 8 7 0.000014403 0.000000920 0.000002922 9 7 -0.000001247 0.000001130 0.000007136 10 7 0.000002059 -0.000002361 -0.000003284 11 6 0.000006188 -0.000002429 0.000001041 12 6 -0.000008646 0.000000067 0.000001515 13 6 0.000001706 0.000006805 -0.000004944 14 6 -0.000008099 -0.000028524 0.000004354 15 6 -0.000007756 0.000016032 -0.000012344 16 6 -0.000001016 -0.000009232 0.000003059 17 6 0.000001727 0.000009932 0.000007487 18 6 0.000000202 -0.000007099 -0.000001212 19 6 -0.000008393 0.000002842 -0.000009069 20 6 0.000013688 -0.000000309 0.000020201 21 6 0.000005786 -0.000000196 0.000001397 22 6 -0.000000453 -0.000015315 -0.000002183 23 6 0.000000501 -0.000003066 0.000003559 24 6 0.000001099 0.000003342 -0.000008281 25 6 0.000001692 0.000000338 -0.000001383 26 6 -0.000000735 0.000001534 0.000003673 27 6 0.000002186 -0.000001478 -0.000005276 28 6 0.000001293 -0.000000109 -0.000002228 29 6 0.000001233 -0.000003947 0.000000635 30 6 -0.000000837 0.000001277 0.000001097 31 6 -0.000001493 0.000001577 0.000006163 32 1 -0.000000227 0.000001084 -0.000000503 33 1 0.000001706 -0.000002123 -0.000001612 34 1 0.000000920 0.000000251 -0.000004788 35 1 0.000000118 0.000002908 0.000000219 36 1 0.000001277 0.000000158 0.000001956 37 1 0.000001199 -0.000000487 -0.000000500 38 1 0.000001234 -0.000002226 -0.000000724 39 1 0.000000801 -0.000001568 0.000001004 40 1 -0.000000118 0.000000550 0.000000536 41 1 0.000000304 -0.000000175 0.000000279 42 1 -0.000001341 0.000003123 0.000002492 43 1 0.000000983 -0.000001218 -0.000002353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028524 RMS 0.000005935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015944 RMS 0.000002770 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -8.76D-09 DEPred=-6.98D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.49D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00024 0.00267 0.00549 0.00625 0.01113 Eigenvalues --- 0.01304 0.01492 0.01567 0.01664 0.01794 Eigenvalues --- 0.01823 0.01838 0.02017 0.02033 0.02062 Eigenvalues --- 0.02068 0.02123 0.02128 0.02165 0.02166 Eigenvalues --- 0.02184 0.02195 0.02200 0.02207 0.02236 Eigenvalues --- 0.02284 0.02306 0.02410 0.02450 0.02510 Eigenvalues --- 0.02573 0.03505 0.04606 0.05245 0.05515 Eigenvalues --- 0.05706 0.06348 0.06527 0.07277 0.07962 Eigenvalues --- 0.08157 0.08384 0.09466 0.12623 0.13058 Eigenvalues --- 0.15738 0.15794 0.15879 0.15978 0.16000 Eigenvalues --- 0.16003 0.16005 0.16025 0.16085 0.16138 Eigenvalues --- 0.16229 0.16557 0.19966 0.22046 0.22693 Eigenvalues --- 0.22971 0.23185 0.23664 0.23858 0.23965 Eigenvalues --- 0.24102 0.24288 0.24722 0.24956 0.25022 Eigenvalues --- 0.25078 0.25332 0.25630 0.25897 0.26567 Eigenvalues --- 0.28104 0.29553 0.33144 0.33587 0.34332 Eigenvalues --- 0.34471 0.34901 0.35156 0.35272 0.35307 Eigenvalues --- 0.35339 0.35388 0.35509 0.35567 0.35747 Eigenvalues --- 0.35901 0.36029 0.36355 0.39422 0.40470 Eigenvalues --- 0.41228 0.41379 0.41609 0.42343 0.42685 Eigenvalues --- 0.43769 0.44702 0.44975 0.45608 0.45765 Eigenvalues --- 0.46396 0.46553 0.46832 0.47732 0.48496 Eigenvalues --- 0.48989 0.51546 0.52191 0.52554 0.53432 Eigenvalues --- 0.54146 0.54847 0.55368 0.56623 0.60134 Eigenvalues --- 0.60570 0.67145 1.26534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.59570743D-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: 1.77053 -0.77053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040852 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36035 -0.00001 -0.00002 -0.00003 -0.00005 3.36030 R2 3.19022 0.00000 -0.00001 0.00000 -0.00001 3.19021 R3 2.54814 0.00000 -0.00000 0.00000 0.00000 2.54814 R4 2.59234 -0.00001 -0.00002 -0.00002 -0.00004 2.59230 R5 1.82723 0.00001 0.00000 0.00000 0.00001 1.82724 R6 2.66722 -0.00002 -0.00000 -0.00002 -0.00002 2.66719 R7 2.56904 -0.00000 -0.00000 -0.00000 -0.00000 2.56903 R8 2.49446 -0.00000 0.00001 0.00000 0.00001 2.49447 R9 2.55396 -0.00000 0.00000 0.00000 0.00000 2.55396 R10 2.49478 0.00000 0.00000 0.00000 0.00000 2.49478 R11 2.54481 0.00000 -0.00000 0.00000 -0.00000 2.54481 R12 2.71852 -0.00000 0.00001 -0.00000 0.00000 2.71852 R13 2.53483 0.00000 -0.00000 0.00001 0.00001 2.53483 R14 2.53131 -0.00001 0.00000 -0.00001 -0.00000 2.53131 R15 2.19747 -0.00000 -0.00000 -0.00000 -0.00000 2.19747 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92696 0.00000 -0.00001 0.00002 0.00001 2.92697 R19 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95367 0.00001 -0.00000 0.00002 0.00002 2.95369 R22 2.78766 -0.00000 -0.00001 -0.00001 -0.00002 2.78764 R23 2.64031 0.00000 -0.00000 0.00000 0.00000 2.64031 R24 2.63686 -0.00000 0.00001 -0.00001 0.00001 2.63686 R25 2.62436 0.00000 0.00000 0.00000 0.00000 2.62436 R26 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04760 R27 2.64347 -0.00001 -0.00000 -0.00001 -0.00001 2.64346 R28 2.61071 -0.00000 -0.00000 -0.00000 -0.00000 2.61070 R29 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R30 2.58504 0.00001 0.00001 0.00001 0.00002 2.58505 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R33 2.65045 0.00000 0.00000 0.00000 0.00001 2.65045 R34 2.04501 -0.00000 0.00000 0.00000 0.00000 2.04501 R35 2.77690 -0.00000 -0.00000 -0.00000 -0.00000 2.77690 R36 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65088 0.00000 -0.00000 0.00000 -0.00000 2.65088 R38 2.62052 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R39 2.05042 0.00000 0.00000 0.00000 0.00000 2.05043 R40 2.64911 0.00000 -0.00000 0.00000 -0.00000 2.64910 R41 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R42 2.65033 -0.00000 -0.00000 -0.00000 -0.00000 2.65033 R43 2.70204 0.00000 0.00000 0.00000 0.00001 2.70205 R44 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R45 2.05045 0.00000 -0.00000 0.00000 0.00000 2.05045 R46 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 A1 1.55102 -0.00000 0.00000 0.00000 0.00001 1.55103 A2 1.90081 0.00000 0.00001 -0.00000 0.00001 1.90081 A3 1.78705 0.00000 -0.00000 0.00000 -0.00000 1.78705 A4 1.78447 -0.00000 -0.00000 0.00001 0.00000 1.78448 A5 1.91671 0.00000 0.00000 -0.00001 -0.00000 1.91671 A6 2.10901 0.00000 0.00000 0.00000 0.00000 2.10902 A7 2.24914 -0.00000 -0.00001 -0.00001 -0.00002 2.24912 A8 1.95612 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A9 2.01136 0.00000 0.00000 -0.00000 -0.00000 2.01136 A10 2.15077 -0.00000 -0.00001 0.00000 -0.00000 2.15077 A11 2.12102 -0.00000 0.00000 0.00000 0.00001 2.12102 A12 1.92506 -0.00000 -0.00000 0.00000 -0.00000 1.92506 A13 2.21938 -0.00000 -0.00000 -0.00001 -0.00001 2.21938 A14 2.13874 0.00000 0.00000 0.00001 0.00001 2.13874 A15 1.93082 -0.00000 0.00000 -0.00000 -0.00000 1.93082 A16 1.88045 0.00000 -0.00000 0.00001 0.00001 1.88046 A17 1.91747 -0.00000 -0.00001 -0.00001 -0.00002 1.91745 A18 1.92855 -0.00000 0.00001 -0.00001 0.00000 1.92855 A19 1.88930 0.00000 0.00001 0.00000 0.00001 1.88932 A20 1.91746 -0.00000 -0.00001 0.00000 -0.00001 1.91745 A21 1.82846 0.00000 0.00001 0.00002 0.00003 1.82848 A22 1.95346 0.00000 -0.00000 0.00002 0.00002 1.95348 A23 1.96026 -0.00000 0.00000 -0.00002 -0.00002 1.96024 A24 1.90575 -0.00000 0.00002 -0.00003 -0.00000 1.90575 A25 1.94714 -0.00000 0.00002 -0.00003 -0.00002 1.94712 A26 1.86950 0.00000 -0.00005 0.00004 -0.00001 1.86949 A27 2.08519 0.00000 0.00001 -0.00001 0.00000 2.08519 A28 2.12375 -0.00000 -0.00000 -0.00000 -0.00000 2.12375 A29 2.06937 0.00000 -0.00000 0.00001 0.00001 2.06938 A30 2.07563 -0.00000 0.00000 -0.00001 -0.00001 2.07563 A31 2.13275 0.00001 0.00003 0.00001 0.00004 2.13279 A32 2.07287 -0.00000 -0.00003 -0.00001 -0.00004 2.07284 A33 2.06716 -0.00000 -0.00000 -0.00000 -0.00001 2.06715 A34 2.09114 -0.00000 0.00001 -0.00000 0.00000 2.09114 A35 2.12382 0.00000 -0.00000 0.00001 0.00000 2.12382 A36 2.06819 -0.00000 0.00000 -0.00000 0.00000 2.06820 A37 2.06720 0.00000 -0.00000 0.00001 0.00001 2.06721 A38 2.14661 -0.00000 -0.00000 -0.00001 -0.00001 2.14660 A39 2.09659 0.00000 -0.00000 0.00001 0.00000 2.09659 A40 2.05562 0.00000 -0.00000 0.00001 0.00001 2.05562 A41 2.09785 -0.00000 0.00000 -0.00000 0.00000 2.09786 A42 2.12845 -0.00000 -0.00000 -0.00001 -0.00001 2.12844 A43 2.22259 -0.00000 0.00003 -0.00001 0.00002 2.22260 A44 2.04759 0.00000 -0.00001 0.00001 0.00000 2.04759 A45 2.01301 0.00000 -0.00002 -0.00000 -0.00002 2.01299 A46 1.96754 0.00000 0.00000 0.00000 0.00000 1.96755 A47 2.19508 -0.00000 0.00001 0.00000 0.00001 2.19509 A48 2.11916 -0.00000 -0.00001 -0.00001 -0.00001 2.11914 A49 1.95002 -0.00000 0.00000 -0.00001 -0.00000 1.95001 A50 2.10204 0.00000 -0.00001 0.00000 -0.00001 2.10203 A51 2.23102 0.00000 0.00001 0.00000 0.00001 2.23103 A52 2.00000 0.00000 -0.00001 0.00000 -0.00001 2.00000 A53 2.09665 -0.00000 -0.00001 0.00000 -0.00001 2.09665 A54 2.18644 0.00000 0.00002 -0.00000 0.00001 2.18645 A55 2.12164 -0.00000 0.00000 -0.00001 -0.00000 2.12164 A56 2.07935 0.00000 -0.00000 0.00000 0.00000 2.07935 A57 2.08219 0.00000 -0.00000 0.00000 -0.00000 2.08219 A58 2.10433 -0.00000 0.00000 0.00000 0.00000 2.10433 A59 2.10718 -0.00000 0.00001 -0.00000 0.00000 2.10718 A60 2.07161 0.00000 -0.00001 0.00000 -0.00000 2.07161 A61 2.08802 0.00000 0.00000 -0.00000 0.00000 2.08803 A62 2.10190 -0.00000 -0.00000 0.00000 -0.00000 2.10190 A63 2.09326 -0.00000 0.00000 -0.00000 0.00000 2.09326 A64 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A65 2.09104 0.00000 0.00000 0.00000 0.00000 2.09105 A66 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A67 2.08745 0.00000 -0.00000 0.00000 0.00000 2.08745 A68 2.09291 -0.00000 0.00000 -0.00000 0.00000 2.09291 A69 2.10283 -0.00000 -0.00000 -0.00000 -0.00000 2.10283 A70 2.10506 -0.00000 0.00000 -0.00000 0.00000 2.10506 A71 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A72 2.09979 0.00000 -0.00000 -0.00000 -0.00000 2.09979 A73 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 A74 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D1 -0.00727 -0.00000 0.00006 -0.00004 0.00002 -0.00725 D2 3.07778 -0.00000 0.00007 -0.00001 0.00006 3.07784 D3 0.00029 0.00000 -0.00005 0.00004 -0.00001 0.00029 D4 3.12655 0.00000 0.00002 0.00001 0.00003 3.12658 D5 -2.88001 0.00000 0.00032 0.00007 0.00040 -2.87961 D6 -0.81707 -0.00000 0.00035 0.00006 0.00042 -0.81665 D7 1.28671 0.00000 0.00029 0.00012 0.00041 1.28712 D8 0.00374 -0.00000 -0.00005 0.00005 0.00001 0.00375 D9 3.13641 0.00000 -0.00003 0.00003 0.00000 3.13642 D10 -0.01128 -0.00000 0.00009 -0.00012 -0.00004 -0.01132 D11 3.12975 0.00000 0.00001 0.00002 0.00002 3.12977 D12 -0.01196 -0.00000 0.00007 -0.00011 -0.00005 -0.01201 D13 -3.02707 -0.00000 0.00007 0.00002 0.00009 -3.02698 D14 0.00508 0.00000 -0.00001 0.00004 0.00003 0.00510 D15 -3.12776 0.00000 -0.00003 0.00006 0.00003 -3.12774 D16 0.01542 0.00000 -0.00010 0.00016 0.00006 0.01548 D17 -3.12564 0.00000 -0.00002 0.00002 -0.00000 -3.12564 D18 3.01745 -0.00000 -0.00011 0.00001 -0.00010 3.01735 D19 -0.12361 -0.00000 -0.00003 -0.00012 -0.00015 -0.12377 D20 1.75033 -0.00000 -0.00002 -0.00008 -0.00011 1.75023 D21 -0.35946 -0.00000 -0.00003 -0.00008 -0.00012 -0.35958 D22 -2.44795 -0.00000 -0.00002 -0.00009 -0.00011 -2.44806 D23 -1.23824 0.00000 -0.00002 0.00008 0.00006 -1.23818 D24 2.93515 0.00000 -0.00003 0.00008 0.00005 2.93520 D25 0.84666 0.00000 -0.00001 0.00007 0.00006 0.84672 D26 0.01247 0.00000 -0.00005 0.00002 -0.00003 0.01245 D27 -3.07537 -0.00000 -0.00007 0.00000 -0.00007 -3.07543 D28 -0.01249 0.00000 0.00001 0.00001 0.00002 -0.01247 D29 -3.14042 -0.00000 0.00001 -0.00001 -0.00000 -3.14042 D30 1.20775 0.00000 0.00003 -0.00003 -0.00000 1.20775 D31 -0.88732 -0.00000 0.00001 -0.00005 -0.00004 -0.88736 D32 -2.95035 -0.00000 0.00005 -0.00007 -0.00001 -2.95036 D33 -2.99446 0.00000 0.00003 -0.00002 0.00001 -2.99445 D34 1.19365 -0.00000 0.00002 -0.00004 -0.00002 1.19363 D35 -0.86937 -0.00000 0.00006 -0.00005 0.00000 -0.86937 D36 -0.89404 0.00000 0.00003 -0.00002 0.00001 -0.89403 D37 -2.98912 0.00000 0.00002 -0.00004 -0.00002 -2.98913 D38 1.23104 -0.00000 0.00006 -0.00006 0.00000 1.23105 D39 -0.08420 -0.00000 0.00004 -0.00009 -0.00005 -0.08425 D40 -3.11838 -0.00000 0.00001 -0.00007 -0.00006 -3.11845 D41 1.93214 0.00000 0.00007 -0.00007 -0.00001 1.93213 D42 -1.10204 0.00000 0.00003 -0.00006 -0.00002 -1.10206 D43 -2.23999 -0.00000 0.00007 -0.00010 -0.00003 -2.24003 D44 1.00901 -0.00000 0.00004 -0.00008 -0.00005 1.00896 D45 0.13450 -0.00000 -0.00023 -0.00008 -0.00031 0.13419 D46 -3.00918 -0.00000 -0.00017 -0.00008 -0.00026 -3.00943 D47 -1.91246 -0.00000 -0.00026 -0.00006 -0.00032 -1.91278 D48 1.22706 -0.00000 -0.00021 -0.00007 -0.00027 1.22679 D49 2.28610 0.00000 -0.00026 -0.00004 -0.00030 2.28579 D50 -0.85757 0.00000 -0.00021 -0.00004 -0.00025 -0.85783 D51 -3.06401 0.00000 -0.00005 0.00001 -0.00004 -3.06405 D52 0.01001 -0.00000 -0.00006 -0.00002 -0.00008 0.00994 D53 -0.02648 -0.00000 -0.00002 -0.00001 -0.00002 -0.02650 D54 3.04755 -0.00000 -0.00003 -0.00003 -0.00006 3.04748 D55 0.02293 0.00000 0.00006 0.00005 0.00012 0.02304 D56 3.11063 -0.00000 0.00010 -0.00003 0.00007 3.11070 D57 -3.01220 0.00000 0.00003 0.00007 0.00010 -3.01210 D58 0.07550 -0.00000 0.00007 -0.00001 0.00006 0.07556 D59 3.13740 -0.00000 -0.00002 -0.00000 -0.00003 3.13737 D60 -0.05394 0.00000 -0.00004 0.00003 -0.00002 -0.05395 D61 0.06103 0.00000 -0.00001 0.00002 0.00001 0.06104 D62 -3.13031 0.00000 -0.00003 0.00005 0.00002 -3.13028 D63 -3.10523 0.00000 0.00003 -0.00000 0.00003 -3.10520 D64 0.08695 0.00000 0.00006 -0.00000 0.00006 0.08701 D65 0.08677 -0.00000 0.00005 -0.00003 0.00002 0.08679 D66 -3.00423 -0.00000 0.00008 -0.00003 0.00005 -3.00419 D67 -0.03789 0.00000 0.00000 0.00001 0.00002 -0.03788 D68 3.05067 0.00000 -0.00003 0.00002 -0.00001 3.05066 D69 3.04360 -0.00000 -0.00002 -0.00008 -0.00010 3.04350 D70 -0.04283 0.00000 -0.00006 0.00001 -0.00005 -0.04288 D71 0.06873 -0.00000 0.00007 -0.00006 0.00001 0.06874 D72 -3.13398 0.00000 0.00009 -0.00003 0.00005 -3.13392 D73 -3.07082 -0.00000 0.00002 -0.00006 -0.00004 -3.07086 D74 0.00966 -0.00000 0.00003 -0.00003 0.00000 0.00967 D75 0.00684 -0.00000 0.00003 -0.00004 -0.00000 0.00683 D76 3.13396 -0.00000 0.00004 -0.00002 0.00002 3.13397 D77 -3.11801 -0.00000 -0.00005 -0.00000 -0.00005 -3.11806 D78 0.00911 -0.00000 -0.00004 0.00001 -0.00003 0.00908 D79 -2.99448 -0.00000 -0.00036 0.00006 -0.00031 -2.99479 D80 0.14477 0.00000 -0.00035 0.00006 -0.00030 0.14447 D81 0.16233 -0.00000 -0.00037 0.00004 -0.00033 0.16200 D82 -2.98161 -0.00000 -0.00036 0.00004 -0.00032 -2.98193 D83 -3.13920 0.00000 -0.00000 -0.00000 -0.00001 -3.13921 D84 0.01447 0.00000 -0.00003 0.00000 -0.00003 0.01444 D85 0.00473 -0.00000 -0.00001 -0.00000 -0.00001 0.00472 D86 -3.12477 -0.00000 -0.00004 0.00000 -0.00004 -3.12481 D87 3.13947 -0.00000 0.00001 0.00000 0.00001 3.13948 D88 -0.00020 -0.00000 -0.00000 0.00000 -0.00000 -0.00020 D89 -0.00441 0.00000 0.00002 0.00000 0.00002 -0.00440 D90 3.13910 0.00000 0.00001 -0.00000 0.00001 3.13911 D91 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D92 -3.13926 -0.00000 -0.00001 0.00000 -0.00001 -3.13927 D93 3.12794 0.00000 0.00003 -0.00000 0.00003 3.12796 D94 -0.00951 -0.00000 0.00002 -0.00000 0.00002 -0.00949 D95 -0.00148 0.00000 0.00001 -0.00000 0.00001 -0.00147 D96 -3.14116 -0.00000 0.00001 0.00000 0.00001 -3.14115 D97 3.13599 0.00000 0.00002 -0.00000 0.00002 3.13600 D98 -0.00369 0.00000 0.00002 0.00000 0.00002 -0.00368 D99 0.00180 0.00000 -0.00001 0.00000 -0.00001 0.00179 D100 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D101 3.14148 0.00000 -0.00000 -0.00000 -0.00001 3.14147 D102 -0.00168 -0.00000 -0.00000 -0.00000 -0.00000 -0.00168 D103 0.00117 -0.00000 -0.00001 -0.00000 -0.00001 0.00117 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13885 0.00000 -0.00001 0.00000 -0.00001 -3.13886 D106 0.00080 0.00000 -0.00000 0.00000 -0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002195 0.000006 NO RMS Displacement 0.000409 0.000004 NO Predicted change in Energy=-4.981762D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183344 5.330499 7.762762 2 9 0 -0.085543 7.402593 1.271785 3 9 0 2.978017 10.137361 4.855296 4 8 0 2.686545 5.905090 5.076772 5 1 0 1.736987 5.731839 5.019474 6 7 0 4.841505 6.198889 1.554328 7 7 0 4.817043 8.211778 2.588484 8 7 0 4.679040 7.211986 3.487328 9 7 0 1.868398 7.711951 8.779703 10 7 0 -0.065140 9.160758 15.984469 11 6 0 4.914029 7.552329 1.448921 12 6 0 4.684460 6.023966 2.853245 13 6 0 4.398359 7.496329 4.869313 14 6 0 2.892368 7.298154 5.172229 15 6 0 2.048353 8.086368 4.118947 16 6 0 1.300311 7.382665 3.171644 17 6 0 0.629399 8.091849 2.183936 18 6 0 0.632518 9.490358 2.152845 19 6 0 1.408892 10.168424 3.072671 20 6 0 2.117974 9.476166 4.015682 21 6 0 2.532409 7.827738 6.501160 22 6 0 2.184334 7.103485 7.626776 23 6 0 1.763790 5.489032 9.390280 24 6 0 1.641520 6.834719 9.766250 25 6 0 1.279426 7.311344 11.108287 26 6 0 1.205282 6.437498 12.202128 27 6 0 0.858741 6.909068 13.459312 28 6 0 0.582628 8.271974 13.636571 29 6 0 0.657557 9.155847 12.550229 30 6 0 1.004462 8.673754 11.298138 31 6 0 0.225469 8.762303 14.931375 32 1 0 5.049873 8.066997 0.507574 33 1 0 4.572276 5.086104 3.376125 34 1 0 1.275321 6.299757 3.144213 35 1 0 -0.014655 9.995184 1.435423 36 1 0 2.538471 8.905172 6.625997 37 1 0 1.608873 4.611613 10.004473 38 1 0 1.428347 5.382133 12.084837 39 1 0 0.804149 6.231221 14.304624 40 1 0 0.442830 10.209650 12.694207 41 1 0 1.065159 9.346994 10.449892 42 1 0 4.693591 8.525214 5.062624 43 1 0 4.968286 6.819848 5.510668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181518 0.000000 3 F 5.673693 5.450312 0.000000 4 O 2.792473 4.940133 4.248072 0.000000 5 H 2.808191 4.489789 4.579927 0.966933 0.000000 6 N 6.809153 5.079817 5.466309 4.139780 4.675832 7 N 6.481612 5.140412 3.496901 4.006421 4.641827 8 N 5.296020 5.257966 3.650018 2.864323 3.632352 9 N 2.608577 7.764175 4.744980 4.200691 4.251756 10 N 9.344679 14.817375 11.578992 11.711062 11.629112 11 C 7.228952 5.004949 4.694030 4.564688 5.114354 12 C 5.553362 5.211004 4.882640 2.991633 3.669535 13 C 4.239005 5.749467 2.998769 2.346356 3.196698 14 C 3.329451 4.908393 2.858125 1.411418 1.952327 15 C 4.570604 3.623174 2.369189 2.466311 2.540020 16 C 5.105829 2.351692 3.638369 2.781076 2.516026 17 C 6.415848 1.348420 4.103204 4.169205 3.851840 18 C 7.154066 2.377108 3.636374 5.061869 4.854264 19 C 6.782496 3.623030 2.375051 4.881069 4.856025 20 C 5.588510 4.084626 1.371788 3.768524 3.895220 21 C 2.819519 5.863513 2.870853 2.397751 2.687170 22 C 1.778194 6.754829 4.185145 2.861972 2.979858 23 C 1.688187 8.543518 6.606617 4.430680 4.377627 24 C 2.563243 8.686838 6.067218 4.893617 4.874150 25 C 3.991661 9.931175 7.069051 6.351119 6.306968 26 C 4.678677 11.048530 8.414720 7.297143 7.236793 27 C 6.057817 12.234012 9.430923 8.638045 8.566683 28 C 6.761376 12.413308 9.291305 9.126816 9.057549 29 C 6.315153 11.438067 8.096907 8.398617 8.342737 30 C 5.006596 10.165221 6.895453 7.014292 6.972308 31 C 8.185327 13.730621 10.535402 10.551481 10.474454 32 H 8.266992 5.234305 5.242297 5.580030 6.065098 33 H 5.000930 5.611564 5.499528 2.668130 3.340124 34 H 4.805722 2.564017 4.533672 2.425305 2.013025 35 H 8.162457 2.598717 4.546628 6.106125 5.838645 36 H 3.767843 6.149047 2.201562 3.379721 3.646003 37 H 2.423238 9.323114 7.676097 5.207369 5.110923 38 H 4.387826 11.103882 8.790901 7.139294 7.080742 39 H 6.746069 13.115584 10.453393 9.423536 9.345244 40 H 7.152249 11.774144 8.238989 9.032652 8.979263 41 H 4.960166 9.452114 5.965167 6.583769 6.558212 42 H 4.878349 6.202488 2.363303 3.300527 4.067716 43 H 3.878916 6.621851 3.923848 2.496275 3.444754 6 7 8 9 10 6 N 0.000000 7 N 2.263139 0.000000 8 N 2.188435 1.351499 0.000000 9 N 7.958314 6.875720 6.013228 0.000000 10 N 15.526647 14.289460 13.508645 7.599096 0.000000 11 C 1.359474 1.320183 2.079941 7.939881 15.448667 12 C 1.320017 2.207759 1.346656 6.775131 14.311785 13 C 3.587318 2.426797 1.438581 4.662440 12.092967 14 C 4.254024 3.348854 2.457338 3.772746 11.363128 15 C 4.235746 3.166021 2.843237 4.679232 12.100073 16 C 4.069040 3.659905 3.397733 5.646368 13.007480 17 C 4.660637 4.208848 4.344258 6.721873 13.859281 18 C 5.376575 4.397135 4.831786 6.971756 13.853129 19 C 5.463095 3.959595 4.427904 6.230218 13.034673 20 C 4.921019 3.304624 3.459006 5.086319 12.170346 21 C 5.697036 4.547095 3.751048 2.376147 9.922567 22 C 6.689804 5.791706 4.834290 1.341375 8.896265 23 C 8.448572 7.937262 6.805299 2.307621 7.765944 24 C 8.836280 7.968724 6.985250 1.339509 6.854881 25 C 10.256905 9.268903 8.345434 2.435093 5.385660 26 C 11.254096 10.421854 9.413531 3.711731 4.830758 27 C 12.573600 11.642169 10.683020 4.854150 3.507146 28 C 12.977531 11.831911 10.995968 5.055294 2.592713 29 C 12.130905 10.836463 10.103816 4.215191 3.509462 30 C 10.760561 9.518785 8.754887 2.830895 4.831451 31 C 14.381386 13.180766 12.377560 6.453335 1.162852 32 H 2.151497 2.098895 3.122098 8.869947 16.336889 33 H 2.151679 3.232666 2.131465 6.588223 14.038474 34 H 3.905839 4.063060 3.540507 5.839930 13.223249 35 H 6.165086 5.277821 5.829860 7.918174 14.573041 36 H 6.192718 4.687664 4.159346 2.551710 9.717258 37 H 9.185548 8.845927 7.659050 3.343578 7.697882 38 H 11.099926 10.472386 9.371901 4.067629 5.631664 39 H 13.374278 12.541685 11.532154 5.818070 3.487080 40 H 12.630576 11.191553 10.568732 4.857375 3.490563 41 H 10.163779 8.784480 8.129926 2.471455 5.651884 42 H 4.212102 2.496968 2.050936 4.739176 11.930470 43 H 4.006780 3.240294 2.081188 4.592575 11.853933 11 12 13 14 15 11 C 0.000000 12 C 2.088234 0.000000 13 C 3.459498 2.512814 0.000000 14 C 4.244377 3.195752 1.548884 0.000000 15 C 3.953016 3.578347 2.536479 1.563024 0.000000 16 C 4.006933 3.660588 3.534530 2.558149 1.397193 17 C 4.380568 4.600830 4.665936 3.831563 2.399527 18 C 4.752136 5.378166 5.053406 4.362266 2.800238 19 C 4.665458 5.287157 4.393738 3.853219 2.416312 20 C 4.255271 4.455984 3.138247 2.584768 1.395368 21 C 5.592234 4.603499 2.500906 1.475157 2.444614 22 C 6.768942 5.495688 3.558067 2.562032 3.645465 23 C 8.788991 7.179784 5.604404 4.726369 5.883373 24 C 8.966729 7.596475 5.658435 4.783766 5.798635 25 C 10.323360 9.022047 6.977590 6.151305 7.074092 26 C 11.429309 9.983852 8.067654 7.280554 8.292608 27 C 12.692858 11.309651 9.309235 8.541825 9.489132 28 C 12.954448 11.754092 9.593031 8.827702 9.631613 29 C 11.996993 10.957012 8.703107 7.929709 8.611887 30 C 10.655955 9.585404 7.364418 6.556160 7.278427 31 C 14.325613 13.162914 10.966349 10.222379 10.985827 32 H 1.081421 3.132040 4.446898 5.196629 4.695904 33 H 3.148520 1.079618 2.840606 3.307755 3.990433 34 H 4.205133 3.432631 3.763127 2.779296 2.177077 35 H 5.500877 6.313674 6.124587 5.448713 3.885985 36 H 5.854535 5.209633 2.920610 2.195722 2.682528 37 H 9.631683 7.911639 6.517107 5.675865 6.848830 38 H 11.400984 9.810021 8.084218 7.321109 8.435205 39 H 13.561177 12.092719 10.175654 9.428661 10.427733 40 H 12.389892 11.504604 9.178088 8.429544 8.978926 41 H 9.952492 9.047149 6.758554 5.948964 6.529679 42 H 3.748859 3.337316 1.087720 2.182222 2.842604 43 H 4.127622 2.788527 1.092603 2.157024 3.473755 16 17 18 19 20 16 C 0.000000 17 C 1.388753 0.000000 18 C 2.434393 1.398858 0.000000 19 C 2.789631 2.389481 1.381524 0.000000 20 C 2.400775 2.736327 2.382634 1.367951 0.000000 21 C 3.577964 4.725423 5.028095 4.300656 3.011092 22 C 4.550565 5.746233 6.170026 5.543919 4.321345 23 C 6.517061 7.745508 8.346907 7.869869 6.701417 24 C 6.626122 7.752177 8.126158 7.481424 6.346124 25 C 7.936991 8.981969 9.239402 8.529408 7.462886 26 C 9.080308 10.170186 10.518370 9.864495 8.779773 27 C 10.308026 11.339563 11.599588 10.899926 9.867007 28 C 10.527138 11.454147 11.548287 10.764536 9.816765 29 C 9.566355 10.420792 10.402794 9.561063 8.664520 30 C 8.233732 9.140458 9.189210 8.369941 7.410664 31 C 11.889069 12.771448 12.805725 12.000273 11.101511 32 H 4.650247 4.727726 4.924012 4.924679 4.784204 33 H 4.002719 5.099225 6.034531 5.994086 5.070037 34 H 1.083543 2.133293 3.402343 3.871633 3.399868 35 H 3.401302 2.144238 1.090126 2.176483 3.387510 36 H 3.972861 4.902852 4.897366 3.936735 2.704921 37 H 7.379802 8.615812 9.295348 8.886395 7.732314 38 H 9.135837 10.296054 10.777538 10.204318 9.074577 39 H 11.203358 12.263913 12.582415 11.917385 10.868217 40 H 9.970272 10.723138 10.567577 9.670002 8.869098 41 H 7.542333 8.372055 8.309557 7.430767 6.521056 42 H 4.049144 4.999231 5.088284 4.177236 2.938401 43 H 4.386552 5.613473 6.099630 5.461326 4.173163 21 22 23 24 25 21 C 0.000000 22 C 1.383007 0.000000 23 C 3.795699 2.427604 0.000000 24 C 3.527121 2.223562 1.402560 0.000000 25 C 4.802317 3.603191 2.550878 1.469472 0.000000 26 C 6.016234 4.726090 3.019604 2.506310 1.401996 27 C 7.215331 5.984436 4.403708 3.775842 2.422007 28 C 7.410336 6.328386 5.212571 4.262199 2.792948 29 C 6.470717 5.548299 4.965336 3.755843 2.422417 30 C 5.105033 4.163741 3.789321 2.476807 1.402786 31 C 8.789989 7.742480 6.616983 5.692038 4.222808 32 H 6.505225 7.734514 9.815636 9.942759 11.276631 33 H 4.630708 5.276374 6.649812 7.244355 8.693727 34 H 3.896677 4.643884 6.317375 6.653695 8.028064 35 H 6.070176 7.178463 9.313861 9.062788 10.121360 36 H 1.084659 2.091183 4.462219 3.866844 4.921017 37 H 4.844541 3.491994 1.082173 2.236072 2.935216 38 H 6.194948 4.838272 2.717460 2.744320 2.167414 39 H 8.150448 6.874548 5.061870 4.654271 3.407216 40 H 6.956556 6.193541 5.911438 4.626008 3.408110 41 H 4.478108 3.775695 4.061370 2.666662 2.150177 42 H 2.688227 3.859088 6.044066 5.856364 7.048407 43 H 2.816100 3.508383 5.204926 5.401626 6.721800 26 27 28 29 30 26 C 0.000000 27 C 1.386717 0.000000 28 C 2.410525 1.401846 0.000000 29 C 2.794745 2.432062 1.402493 0.000000 30 C 2.420407 2.793927 2.409905 1.385817 0.000000 31 C 3.716658 2.449996 1.429861 2.451823 3.716865 32 H 12.417679 13.662134 13.869710 12.864819 11.539921 33 H 9.542601 10.898816 11.460533 10.772744 9.399937 34 H 9.059233 10.341474 10.698553 9.849468 8.496806 35 H 11.404705 12.444309 12.336701 11.166703 10.002895 36 H 6.241798 7.314378 7.305779 6.220707 4.922970 37 H 2.885555 4.216268 5.257715 5.294898 4.305796 38 H 1.085039 2.131939 3.387374 3.879643 3.410769 39 H 2.150337 1.084900 2.158713 3.413624 3.878795 40 H 3.879769 3.413533 2.159209 1.085052 2.150213 41 H 3.399284 3.878492 3.397561 2.148043 1.084645 42 H 8.215800 9.371359 9.511925 8.529448 7.246610 43 H 7.686483 8.948590 9.347351 8.578735 7.255596 31 32 33 34 35 31 C 0.000000 32 H 15.225123 0.000000 33 H 12.881497 4.164422 0.000000 34 H 12.087329 4.931759 3.520888 0.000000 35 H 13.554275 5.498023 6.993234 4.270852 0.000000 36 H 8.622627 6.666692 5.411406 4.528417 5.886309 37 H 6.589113 10.675732 7.276117 7.072783 10.249258 38 H 4.579874 12.424048 9.263562 8.988893 11.694977 39 H 2.670966 14.551798 11.616460 11.170563 13.433323 40 H 2.673384 13.203403 11.407441 10.352907 11.270115 41 H 4.596807 10.787309 8.971802 7.918508 9.102022 42 H 10.835708 4.591882 3.832294 4.507497 6.122498 43 H 10.724606 5.156839 2.778303 4.416854 7.177749 36 37 38 39 40 36 H 0.000000 37 H 5.541922 0.000000 38 H 6.591139 2.225805 0.000000 39 H 8.313795 4.664977 2.457240 0.000000 40 H 6.551072 6.319205 4.964625 4.307191 0.000000 41 H 4.121654 4.787260 4.304076 4.963378 2.483630 42 H 2.689432 7.018092 8.357766 10.286142 8.896480 43 H 3.390655 6.029613 7.603807 9.747829 9.141868 41 42 43 41 H 0.000000 42 H 6.547022 0.000000 43 H 6.783569 1.784510 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396404 0.0578460 0.0550155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4879122536 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4431141912 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000358 -0.000248 0.000159 Rot= 1.000000 0.000004 -0.000002 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2319 24. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2341 1509. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 A.U. after 7 cycles NFock= 7 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 0.000000578 0.000005028 -0.000004899 2 9 -0.000001568 0.000000712 -0.000000597 3 9 -0.000002637 0.000000569 -0.000000712 4 8 0.000005013 0.000012413 0.000002163 5 1 -0.000003137 -0.000001224 0.000000019 6 7 -0.000006001 0.000001496 0.000004128 7 7 -0.000007956 0.000004201 0.000000286 8 7 0.000004827 0.000003123 0.000002157 9 7 -0.000001929 0.000000096 0.000005416 10 7 0.000001473 -0.000001584 -0.000001085 11 6 0.000005795 -0.000002668 0.000001927 12 6 -0.000001365 -0.000002112 -0.000003507 13 6 0.000003133 0.000004865 -0.000005496 14 6 -0.000001015 -0.000023394 0.000003622 15 6 -0.000006098 0.000016393 -0.000008944 16 6 -0.000002889 -0.000007726 0.000001275 17 6 0.000001821 0.000003147 0.000005406 18 6 -0.000002137 -0.000001306 0.000000016 19 6 -0.000003347 0.000001265 -0.000004573 20 6 0.000005169 -0.000006176 0.000005674 21 6 0.000002367 0.000004775 0.000002327 22 6 -0.000000218 -0.000009220 -0.000000607 23 6 0.000000124 -0.000001911 0.000006030 24 6 0.000002119 0.000002655 -0.000009709 25 6 0.000001183 -0.000001517 0.000000116 26 6 -0.000000547 0.000000988 0.000003490 27 6 0.000002135 -0.000003112 -0.000004192 28 6 0.000000457 0.000001384 0.000001195 29 6 0.000001357 -0.000003285 -0.000001251 30 6 -0.000000906 0.000002553 0.000001995 31 6 -0.000000278 -0.000000375 0.000001514 32 1 -0.000000634 0.000001385 0.000000338 33 1 0.000001012 -0.000001096 -0.000001765 34 1 0.000001654 0.000000661 -0.000002247 35 1 0.000000709 0.000001522 -0.000000077 36 1 0.000000564 -0.000000362 0.000000803 37 1 0.000000920 0.000000151 -0.000000708 38 1 0.000001119 -0.000001185 -0.000000414 39 1 0.000000893 -0.000001035 0.000000575 40 1 0.000000062 0.000000071 0.000000547 41 1 0.000000365 -0.000000653 0.000000211 42 1 -0.000001708 0.000001418 0.000001236 43 1 -0.000000477 -0.000000931 -0.000001682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023394 RMS 0.000004106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011153 RMS 0.000001856 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -6.34D-09 DEPred=-4.98D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.27D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00028 0.00256 0.00554 0.00657 0.01110 Eigenvalues --- 0.01301 0.01460 0.01569 0.01623 0.01794 Eigenvalues --- 0.01823 0.01841 0.02017 0.02033 0.02062 Eigenvalues --- 0.02071 0.02123 0.02128 0.02165 0.02166 Eigenvalues --- 0.02183 0.02194 0.02199 0.02200 0.02254 Eigenvalues --- 0.02282 0.02316 0.02384 0.02451 0.02510 Eigenvalues --- 0.02559 0.03585 0.04596 0.05318 0.05480 Eigenvalues --- 0.05691 0.06485 0.06531 0.07257 0.07728 Eigenvalues --- 0.08103 0.08383 0.09482 0.12624 0.12899 Eigenvalues --- 0.15584 0.15814 0.15881 0.15949 0.15995 Eigenvalues --- 0.16001 0.16005 0.16006 0.16068 0.16138 Eigenvalues --- 0.16215 0.16432 0.19602 0.22047 0.22122 Eigenvalues --- 0.22978 0.23204 0.23584 0.23717 0.23915 Eigenvalues --- 0.24021 0.24314 0.24732 0.24957 0.25025 Eigenvalues --- 0.25140 0.25246 0.25608 0.25899 0.26194 Eigenvalues --- 0.27590 0.29366 0.33143 0.33588 0.34354 Eigenvalues --- 0.34522 0.34902 0.35129 0.35267 0.35306 Eigenvalues --- 0.35327 0.35388 0.35447 0.35579 0.35747 Eigenvalues --- 0.35908 0.36001 0.36391 0.39693 0.39967 Eigenvalues --- 0.41073 0.41466 0.41556 0.42117 0.42346 Eigenvalues --- 0.43829 0.44255 0.44727 0.45418 0.45793 Eigenvalues --- 0.46364 0.46515 0.46795 0.48310 0.48852 Eigenvalues --- 0.49414 0.51509 0.52196 0.52403 0.53491 Eigenvalues --- 0.54296 0.54432 0.55479 0.56661 0.57899 Eigenvalues --- 0.60223 0.67888 1.26432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.47185287D-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: 1.31302 -0.31302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013246 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 3.36030 -0.00001 -0.00001 -0.00002 -0.00003 3.36027 R2 3.19021 0.00000 -0.00000 0.00001 0.00001 3.19022 R3 2.54814 0.00000 0.00000 0.00000 0.00000 2.54815 R4 2.59230 -0.00000 -0.00001 -0.00001 -0.00002 2.59228 R5 1.82724 0.00000 0.00000 0.00001 0.00001 1.82725 R6 2.66719 -0.00001 -0.00001 -0.00003 -0.00004 2.66716 R7 2.56903 -0.00000 -0.00000 -0.00000 -0.00000 2.56903 R8 2.49447 -0.00001 0.00000 -0.00001 -0.00000 2.49447 R9 2.55396 -0.00000 0.00000 -0.00000 -0.00000 2.55396 R10 2.49478 -0.00000 0.00000 -0.00000 -0.00000 2.49478 R11 2.54481 0.00000 -0.00000 0.00001 0.00000 2.54482 R12 2.71852 -0.00001 0.00000 -0.00001 -0.00001 2.71852 R13 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.53131 -0.00001 -0.00000 -0.00001 -0.00001 2.53130 R15 2.19747 -0.00000 -0.00000 -0.00000 -0.00000 2.19747 R16 2.04359 -0.00000 0.00000 -0.00000 0.00000 2.04359 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92697 0.00000 0.00000 0.00001 0.00001 2.92698 R19 2.05549 0.00000 0.00000 0.00000 0.00000 2.05550 R20 2.06472 -0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95369 0.00001 0.00001 0.00003 0.00004 2.95373 R22 2.78764 0.00000 -0.00001 -0.00000 -0.00001 2.78763 R23 2.64031 0.00000 0.00000 0.00000 0.00000 2.64031 R24 2.63686 -0.00000 0.00000 -0.00001 -0.00001 2.63685 R25 2.62436 -0.00000 0.00000 -0.00000 0.00000 2.62436 R26 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R27 2.64346 -0.00000 -0.00000 -0.00000 -0.00001 2.64345 R28 2.61070 -0.00000 -0.00000 -0.00000 -0.00000 2.61070 R29 2.06004 -0.00000 0.00000 -0.00000 0.00000 2.06004 R30 2.58505 0.00000 0.00001 0.00001 0.00001 2.58507 R31 2.61351 -0.00000 -0.00000 0.00000 -0.00000 2.61350 R32 2.04971 -0.00000 0.00000 -0.00000 0.00000 2.04971 R33 2.65045 0.00000 0.00000 -0.00000 0.00000 2.65046 R34 2.04501 -0.00000 0.00000 -0.00000 -0.00000 2.04501 R35 2.77690 0.00000 -0.00000 0.00000 0.00000 2.77690 R36 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65088 0.00000 -0.00000 0.00000 0.00000 2.65088 R38 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R39 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R40 2.64910 0.00000 -0.00000 0.00000 0.00000 2.64911 R41 2.05016 0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.65033 -0.00000 -0.00000 -0.00000 -0.00000 2.65033 R43 2.70205 -0.00000 0.00000 0.00000 0.00000 2.70205 R44 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R45 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R46 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 A1 1.55103 -0.00000 0.00000 0.00000 0.00000 1.55103 A2 1.90081 0.00000 0.00000 0.00000 0.00001 1.90082 A3 1.78705 0.00000 -0.00000 0.00000 0.00000 1.78705 A4 1.78448 -0.00000 0.00000 -0.00001 -0.00001 1.78447 A5 1.91671 0.00000 -0.00000 0.00001 0.00001 1.91672 A6 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A7 2.24912 -0.00000 -0.00001 -0.00001 -0.00002 2.24911 A8 1.95611 -0.00000 -0.00000 -0.00001 -0.00001 1.95611 A9 2.01136 0.00000 -0.00000 0.00000 0.00000 2.01136 A10 2.15077 -0.00000 -0.00000 0.00000 -0.00000 2.15077 A11 2.12102 -0.00000 0.00000 -0.00001 -0.00000 2.12102 A12 1.92506 -0.00000 -0.00000 -0.00001 -0.00001 1.92506 A13 2.21938 -0.00000 -0.00000 -0.00001 -0.00001 2.21937 A14 2.13874 0.00000 0.00000 0.00001 0.00002 2.13876 A15 1.93082 -0.00000 -0.00000 -0.00001 -0.00001 1.93081 A16 1.88046 0.00000 0.00000 0.00001 0.00002 1.88048 A17 1.91745 0.00000 -0.00001 -0.00001 -0.00002 1.91744 A18 1.92855 -0.00000 0.00000 -0.00001 -0.00001 1.92855 A19 1.88932 0.00000 0.00000 0.00000 0.00000 1.88932 A20 1.91745 0.00000 -0.00000 0.00001 0.00001 1.91746 A21 1.82848 0.00000 0.00001 0.00001 0.00002 1.82851 A22 1.95348 0.00000 0.00000 -0.00000 0.00000 1.95348 A23 1.96024 -0.00000 -0.00001 0.00001 0.00001 1.96025 A24 1.90575 -0.00000 -0.00000 -0.00003 -0.00003 1.90572 A25 1.94712 -0.00000 -0.00000 -0.00001 -0.00002 1.94711 A26 1.86949 0.00000 -0.00000 0.00001 0.00001 1.86950 A27 2.08519 -0.00000 0.00000 -0.00002 -0.00002 2.08517 A28 2.12375 -0.00000 -0.00000 0.00000 0.00000 2.12375 A29 2.06938 0.00000 0.00000 0.00002 0.00002 2.06940 A30 2.07563 -0.00000 -0.00000 -0.00002 -0.00002 2.07561 A31 2.13279 0.00000 0.00001 0.00000 0.00002 2.13280 A32 2.07284 0.00000 -0.00001 0.00001 -0.00000 2.07283 A33 2.06715 0.00000 -0.00000 0.00000 -0.00000 2.06715 A34 2.09114 -0.00000 0.00000 -0.00001 -0.00001 2.09113 A35 2.12382 0.00000 0.00000 0.00001 0.00001 2.12383 A36 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 A37 2.06721 0.00000 0.00000 0.00001 0.00001 2.06722 A38 2.14660 -0.00000 -0.00000 -0.00001 -0.00001 2.14659 A39 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09659 A40 2.05562 0.00000 0.00000 0.00001 0.00001 2.05564 A41 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A42 2.12844 -0.00000 -0.00000 -0.00001 -0.00001 2.12843 A43 2.22260 -0.00000 0.00001 -0.00001 -0.00000 2.22260 A44 2.04759 0.00000 0.00000 0.00001 0.00001 2.04760 A45 2.01299 0.00000 -0.00001 0.00000 -0.00001 2.01299 A46 1.96755 0.00000 0.00000 0.00001 0.00001 1.96755 A47 2.19509 -0.00000 0.00000 0.00000 0.00001 2.19510 A48 2.11914 -0.00000 -0.00000 -0.00001 -0.00001 2.11913 A49 1.95001 -0.00000 -0.00000 -0.00001 -0.00001 1.95000 A50 2.10203 0.00000 -0.00000 0.00000 0.00000 2.10203 A51 2.23103 0.00000 0.00000 0.00001 0.00001 2.23104 A52 2.00000 0.00000 -0.00000 0.00001 0.00001 2.00000 A53 2.09665 -0.00000 -0.00000 -0.00000 -0.00001 2.09664 A54 2.18645 -0.00000 0.00000 -0.00000 0.00000 2.18645 A55 2.12164 -0.00000 -0.00000 -0.00000 -0.00000 2.12164 A56 2.07935 0.00000 0.00000 0.00000 0.00000 2.07935 A57 2.08219 -0.00000 -0.00000 -0.00000 -0.00000 2.08219 A58 2.10433 0.00000 0.00000 0.00000 0.00000 2.10434 A59 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A60 2.07161 0.00000 -0.00000 0.00000 0.00000 2.07161 A61 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A62 2.10190 0.00000 -0.00000 0.00000 0.00000 2.10190 A63 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A65 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A66 2.09284 -0.00000 -0.00000 0.00000 -0.00000 2.09283 A67 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A68 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A69 2.10283 -0.00000 -0.00000 -0.00000 -0.00000 2.10283 A70 2.10506 -0.00000 0.00000 -0.00000 -0.00000 2.10506 A71 2.07833 -0.00000 0.00000 -0.00000 0.00000 2.07833 A72 2.09979 0.00000 -0.00000 0.00000 0.00000 2.09979 A73 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00725 -0.00000 0.00001 -0.00000 0.00000 -0.00725 D2 3.07784 -0.00000 0.00002 -0.00001 0.00001 3.07785 D3 0.00029 0.00000 -0.00000 0.00000 -0.00000 0.00028 D4 3.12658 0.00000 0.00001 -0.00000 0.00001 3.12659 D5 -2.87961 0.00000 0.00012 -0.00002 0.00011 -2.87951 D6 -0.81665 -0.00000 0.00013 -0.00004 0.00009 -0.81656 D7 1.28712 0.00000 0.00013 -0.00001 0.00011 1.28723 D8 0.00375 -0.00000 0.00000 -0.00003 -0.00003 0.00372 D9 3.13642 0.00000 0.00000 -0.00001 -0.00001 3.13641 D10 -0.01132 0.00000 -0.00001 0.00002 0.00001 -0.01131 D11 3.12977 0.00000 0.00001 0.00001 0.00002 3.12979 D12 -0.01201 -0.00000 -0.00001 -0.00001 -0.00002 -0.01204 D13 -3.02698 -0.00000 0.00003 0.00004 0.00007 -3.02690 D14 0.00510 0.00000 0.00001 0.00002 0.00003 0.00513 D15 -3.12774 0.00000 0.00001 0.00001 0.00001 -3.12772 D16 0.01548 0.00000 0.00002 -0.00001 0.00001 0.01549 D17 -3.12564 0.00000 -0.00000 -0.00000 -0.00000 -3.12564 D18 3.01735 -0.00000 -0.00003 -0.00007 -0.00010 3.01725 D19 -0.12377 -0.00000 -0.00005 -0.00006 -0.00011 -0.12387 D20 1.75023 -0.00000 -0.00003 -0.00005 -0.00008 1.75014 D21 -0.35958 0.00000 -0.00004 -0.00005 -0.00008 -0.35966 D22 -2.44806 -0.00000 -0.00003 -0.00006 -0.00009 -2.44815 D23 -1.23818 0.00000 0.00002 0.00001 0.00003 -1.23815 D24 2.93520 0.00000 0.00002 0.00002 0.00003 2.93523 D25 0.84672 -0.00000 0.00002 0.00000 0.00002 0.84675 D26 0.01245 0.00000 -0.00001 0.00000 -0.00001 0.01244 D27 -3.07543 0.00000 -0.00002 0.00001 -0.00001 -3.07544 D28 -0.01247 -0.00000 0.00001 -0.00000 0.00000 -0.01247 D29 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D30 1.20775 0.00000 -0.00000 -0.00001 -0.00001 1.20774 D31 -0.88736 -0.00000 -0.00001 0.00000 -0.00001 -0.88737 D32 -2.95036 -0.00000 -0.00000 0.00001 0.00001 -2.95036 D33 -2.99445 0.00000 0.00000 0.00000 0.00001 -2.99444 D34 1.19363 -0.00000 -0.00001 0.00001 0.00000 1.19364 D35 -0.86937 0.00000 0.00000 0.00002 0.00002 -0.86935 D36 -0.89403 0.00000 0.00000 0.00001 0.00002 -0.89401 D37 -2.98913 0.00000 -0.00001 0.00002 0.00001 -2.98912 D38 1.23105 0.00000 0.00000 0.00003 0.00003 1.23107 D39 -0.08425 -0.00000 -0.00002 -0.00002 -0.00003 -0.08428 D40 -3.11845 -0.00000 -0.00002 0.00001 -0.00001 -3.11846 D41 1.93213 0.00000 -0.00000 -0.00002 -0.00002 1.93211 D42 -1.10206 0.00000 -0.00001 0.00001 0.00000 -1.10206 D43 -2.24003 -0.00000 -0.00001 -0.00004 -0.00005 -2.24008 D44 1.00896 -0.00000 -0.00001 -0.00002 -0.00003 1.00893 D45 0.13419 -0.00000 -0.00010 -0.00002 -0.00012 0.13407 D46 -3.00943 -0.00000 -0.00008 -0.00002 -0.00010 -3.00953 D47 -1.91278 -0.00000 -0.00010 -0.00004 -0.00014 -1.91292 D48 1.22679 -0.00000 -0.00008 -0.00003 -0.00012 1.22667 D49 2.28579 0.00000 -0.00010 -0.00001 -0.00010 2.28569 D50 -0.85783 0.00000 -0.00008 -0.00000 -0.00008 -0.85791 D51 -3.06405 0.00000 -0.00001 0.00002 0.00001 -3.06404 D52 0.00994 -0.00000 -0.00002 -0.00002 -0.00004 0.00989 D53 -0.02650 -0.00000 -0.00001 -0.00000 -0.00001 -0.02651 D54 3.04748 -0.00000 -0.00002 -0.00004 -0.00006 3.04742 D55 0.02304 -0.00000 0.00004 -0.00007 -0.00003 0.02301 D56 3.11070 -0.00000 0.00002 -0.00003 -0.00001 3.11069 D57 -3.01210 -0.00000 0.00003 -0.00004 -0.00001 -3.01211 D58 0.07556 -0.00000 0.00002 -0.00001 0.00001 0.07557 D59 3.13737 -0.00000 -0.00001 -0.00001 -0.00002 3.13735 D60 -0.05395 0.00000 -0.00001 0.00001 0.00001 -0.05394 D61 0.06104 0.00000 0.00000 0.00003 0.00003 0.06107 D62 -3.13028 0.00000 0.00001 0.00005 0.00006 -3.13022 D63 -3.10520 0.00000 0.00001 0.00001 0.00002 -3.10518 D64 0.08701 -0.00000 0.00002 -0.00002 -0.00000 0.08700 D65 0.08679 -0.00000 0.00001 -0.00002 -0.00001 0.08678 D66 -3.00419 -0.00000 0.00001 -0.00005 -0.00003 -3.00422 D67 -0.03788 0.00000 0.00000 0.00001 0.00001 -0.03786 D68 3.05066 0.00000 -0.00000 0.00004 0.00004 3.05069 D69 3.04350 0.00000 -0.00003 0.00004 0.00001 3.04351 D70 -0.04288 0.00000 -0.00002 0.00000 -0.00001 -0.04289 D71 0.06874 0.00000 0.00000 0.00002 0.00002 0.06876 D72 -3.13392 0.00000 0.00002 0.00001 0.00003 -3.13389 D73 -3.07086 -0.00000 -0.00001 0.00001 0.00000 -3.07086 D74 0.00967 0.00000 0.00000 0.00001 0.00001 0.00967 D75 0.00683 -0.00000 -0.00000 -0.00000 -0.00000 0.00683 D76 3.13397 -0.00000 0.00001 -0.00000 0.00000 3.13398 D77 -3.11806 -0.00000 -0.00002 0.00000 -0.00001 -3.11807 D78 0.00908 0.00000 -0.00001 0.00000 -0.00001 0.00907 D79 -2.99479 -0.00000 -0.00010 0.00002 -0.00007 -2.99486 D80 0.14447 0.00000 -0.00009 0.00003 -0.00007 0.14440 D81 0.16200 -0.00000 -0.00010 0.00003 -0.00008 0.16192 D82 -2.98193 -0.00000 -0.00010 0.00003 -0.00007 -2.98200 D83 -3.13921 0.00000 -0.00000 0.00000 0.00000 -3.13921 D84 0.01444 0.00000 -0.00001 0.00001 -0.00000 0.01444 D85 0.00472 -0.00000 -0.00000 0.00000 -0.00000 0.00472 D86 -3.12481 -0.00000 -0.00001 0.00000 -0.00001 -3.12482 D87 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D88 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D89 -0.00440 0.00000 0.00001 -0.00000 0.00000 -0.00439 D90 3.13911 -0.00000 0.00000 -0.00000 0.00000 3.13911 D91 -0.00181 -0.00000 0.00000 -0.00000 0.00000 -0.00181 D92 -3.13927 -0.00000 -0.00000 0.00000 -0.00000 -3.13927 D93 3.12796 -0.00000 0.00001 -0.00000 0.00001 3.12797 D94 -0.00949 -0.00000 0.00001 -0.00000 0.00000 -0.00949 D95 -0.00147 -0.00000 0.00000 -0.00000 0.00000 -0.00147 D96 -3.14115 -0.00000 0.00000 -0.00000 0.00000 -3.14115 D97 3.13600 0.00000 0.00001 -0.00000 0.00000 3.13601 D98 -0.00368 -0.00000 0.00001 -0.00000 0.00000 -0.00367 D99 0.00179 0.00000 -0.00000 0.00000 -0.00000 0.00179 D100 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D101 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D102 -0.00168 0.00000 -0.00000 0.00000 -0.00000 -0.00168 D103 0.00117 -0.00000 -0.00000 -0.00000 -0.00000 0.00117 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.13886 0.00000 -0.00000 0.00000 -0.00000 -3.13886 D106 0.00080 0.00000 -0.00000 0.00000 0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000687 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-2.111991D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183285 5.330486 7.762753 2 9 0 -0.085440 7.402479 1.271791 3 9 0 2.977941 10.137371 4.855350 4 8 0 2.686666 5.905085 5.076813 5 1 0 1.737113 5.731803 5.019446 6 7 0 4.841361 6.198959 1.554302 7 7 0 4.816884 8.211859 2.588441 8 7 0 4.679063 7.212062 3.487308 9 7 0 1.868464 7.711935 8.779721 10 7 0 -0.065142 9.160798 15.984450 11 6 0 4.913799 7.552401 1.448877 12 6 0 4.684481 6.024034 2.853236 13 6 0 4.398423 7.496392 4.869299 14 6 0 2.892446 7.298136 5.172262 15 6 0 2.048382 8.086341 4.118982 16 6 0 1.300382 7.382594 3.171675 17 6 0 0.629446 8.091761 2.183970 18 6 0 0.632505 9.490266 2.152877 19 6 0 1.408835 10.168365 3.072711 20 6 0 2.117953 9.476138 4.015728 21 6 0 2.532523 7.827714 6.501200 22 6 0 2.184388 7.103457 7.626795 23 6 0 1.763698 5.489015 9.390267 24 6 0 1.641505 6.834706 9.766246 25 6 0 1.279411 7.311344 11.108280 26 6 0 1.205098 6.437476 12.202092 27 6 0 0.858560 6.909055 13.459272 28 6 0 0.582619 8.271993 13.636558 29 6 0 0.657715 9.155885 12.550245 30 6 0 1.004616 8.673784 11.298156 31 6 0 0.225463 8.762333 14.931360 32 1 0 5.049509 8.067070 0.507511 33 1 0 4.572428 5.086160 3.376128 34 1 0 1.275478 6.299686 3.144201 35 1 0 -0.014660 9.995074 1.435435 36 1 0 2.538648 8.905144 6.626067 37 1 0 1.608722 4.611594 10.004442 38 1 0 1.428024 5.382083 12.084779 39 1 0 0.803835 6.231190 14.304562 40 1 0 0.443119 10.209713 12.694243 41 1 0 1.065442 9.347041 10.449933 42 1 0 4.693602 8.525292 5.062616 43 1 0 4.968408 6.819926 5.510620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181425 0.000000 3 F 5.673678 5.450306 0.000000 4 O 2.792460 4.940137 4.248073 0.000000 5 H 2.808177 4.489742 4.579914 0.966937 0.000000 6 N 6.809147 5.079532 5.466291 4.139705 4.675662 7 N 6.481640 5.140180 3.496882 4.006373 4.641708 8 N 5.296100 5.257876 3.650039 2.864326 3.632311 9 N 2.608570 7.764182 4.744931 4.200678 4.251805 10 N 9.344679 14.817370 11.578900 11.711049 11.629164 11 C 7.228945 5.004621 4.694003 4.564612 5.114183 12 C 5.553408 5.210877 4.882651 2.991606 3.669447 13 C 4.239111 5.749427 2.998788 2.346366 3.196699 14 C 3.329444 4.908398 2.858146 1.411398 1.952318 15 C 4.570558 3.623170 2.369186 2.466317 2.539994 16 C 5.105748 2.351693 3.638373 2.781072 2.515970 17 C 6.415752 1.348422 4.103197 4.169201 3.851786 18 C 7.153978 2.377101 3.636369 5.061867 4.854217 19 C 6.782429 3.623023 2.375048 4.881069 4.855989 20 C 5.588461 4.084629 1.371778 3.768521 3.895193 21 C 2.819509 5.863555 2.870843 2.397737 2.687213 22 C 1.778177 6.754821 4.185124 2.861955 2.979892 23 C 1.688190 8.543437 6.606593 4.430674 4.377639 24 C 2.563238 8.686799 6.067170 4.893602 4.874181 25 C 3.991658 9.931145 7.068986 6.351104 6.307007 26 C 4.678676 11.048448 8.414679 7.297129 7.236810 27 C 6.057813 12.233940 9.430868 8.638029 8.566705 28 C 6.761375 12.413293 9.291223 9.126802 9.057596 29 C 6.315150 11.438105 8.096800 8.398603 8.342803 30 C 5.006594 10.165257 6.895350 7.014279 6.972374 31 C 8.185327 13.730612 10.535315 10.551469 10.474504 32 H 8.266963 5.233881 5.242256 5.579940 6.064899 33 H 5.001018 5.611533 5.499565 2.668158 3.340114 34 H 4.805672 2.564015 4.533678 2.425314 2.012993 35 H 8.162371 2.598718 4.546617 6.106128 5.838606 36 H 3.767827 6.149156 2.201545 3.379712 3.646064 37 H 2.423241 9.323005 7.676075 5.207361 5.110923 38 H 4.387823 11.103751 8.790885 7.139279 7.080732 39 H 6.746066 13.115481 10.453353 9.423521 9.345253 40 H 7.152247 11.774224 8.238860 9.032639 8.979343 41 H 4.960164 9.452203 5.965035 6.583757 6.558298 42 H 4.878444 6.202444 2.363313 3.300527 4.067711 43 H 3.879104 6.621814 3.923873 2.496292 3.444783 6 7 8 9 10 6 N 0.000000 7 N 2.263141 0.000000 8 N 2.188431 1.351498 0.000000 9 N 7.958260 6.875685 6.013234 0.000000 10 N 15.526604 14.289427 13.508650 7.599089 0.000000 11 C 1.359473 1.320183 2.079935 7.939823 15.448614 12 C 1.320016 2.207765 1.346658 6.775115 14.311778 13 C 3.587301 2.426791 1.438576 4.662462 12.092983 14 C 4.253950 3.348803 2.457332 3.772735 11.363109 15 C 4.235626 3.165899 2.843213 4.679214 12.100032 16 C 4.068835 3.659730 3.397674 5.646359 13.007454 17 C 4.660408 4.208641 4.344186 6.721858 13.859241 18 C 5.376380 4.396939 4.831723 6.971738 13.853075 19 C 5.462965 3.959449 4.427867 6.230191 13.034601 20 C 4.920921 3.304509 3.458981 5.086284 12.170278 21 C 5.696962 4.547038 3.751028 2.376139 9.922550 22 C 6.689753 5.791683 4.834310 1.341377 8.896260 23 C 8.448572 7.937295 6.805378 2.307622 7.765946 24 C 8.836248 7.968718 6.985286 1.339505 6.854883 25 C 10.256870 9.268888 8.345460 2.435085 5.385661 26 C 11.254099 10.421886 9.413601 3.711728 4.830759 27 C 12.573593 11.642190 10.683076 4.854144 3.507150 28 C 12.977491 11.831885 10.995981 5.055287 2.592714 29 C 12.130831 10.836392 10.103787 4.215181 3.509461 30 C 10.760487 9.518713 8.754859 2.830884 4.831451 31 C 14.381345 13.180737 12.377570 6.453329 1.162852 32 H 2.151496 2.098893 3.122092 8.869872 16.336816 33 H 2.151673 3.232677 2.131477 6.588243 14.038502 34 H 3.905566 4.062860 3.540416 5.839963 13.223283 35 H 6.164865 5.277604 5.829783 7.918170 14.573002 36 H 6.192635 4.687582 4.159292 2.551690 9.717223 37 H 9.185562 8.845975 7.659143 3.343580 7.697895 38 H 11.099960 10.472461 9.372011 4.067629 5.631667 39 H 13.374295 12.541734 11.532237 5.818067 3.487084 40 H 12.630478 11.191447 10.568671 4.857364 3.490560 41 H 10.163673 8.784362 8.129855 2.471441 5.651883 42 H 4.212117 2.496994 2.050947 4.739179 11.930464 43 H 4.006768 3.240303 2.081174 4.592642 11.854005 11 12 13 14 15 11 C 0.000000 12 C 2.088233 0.000000 13 C 3.459485 2.512803 0.000000 14 C 4.244304 3.195717 1.548889 0.000000 15 C 3.952868 3.578302 2.536475 1.563045 0.000000 16 C 4.006700 3.660494 3.534506 2.558153 1.397194 17 C 4.380291 4.600731 4.665902 3.831566 2.399517 18 C 4.751885 5.378083 5.053377 4.362277 2.800229 19 C 4.665284 5.287108 4.393723 3.853237 2.416305 20 C 4.255142 4.455948 3.138235 2.584783 1.395363 21 C 5.592159 4.603458 2.500892 1.475152 2.444636 22 C 6.768892 5.495679 3.558108 2.562026 3.645450 23 C 8.788991 7.179832 5.604506 4.726368 5.883331 24 C 8.966695 7.596486 5.658490 4.783754 5.798597 25 C 10.323320 9.022051 6.977633 6.151289 7.074052 26 C 11.429311 9.983894 8.067743 7.280549 8.292560 27 C 12.692849 11.309682 9.309308 8.541815 9.489082 28 C 12.954401 11.754090 9.593058 8.827684 9.631572 29 C 11.996907 10.956975 8.703088 7.929684 8.611856 30 C 10.655867 9.585367 7.364400 6.556134 7.278398 31 C 14.325564 13.162910 10.966371 10.222361 10.985787 32 H 1.081421 3.132040 4.446885 5.196546 4.695728 33 H 3.148519 1.079619 2.840609 3.307760 3.990454 34 H 4.204854 3.432484 3.763091 2.779302 2.177088 35 H 5.500595 6.313577 6.124552 5.448726 3.885979 36 H 5.854447 5.209573 2.920544 2.195723 2.682588 37 H 9.631696 7.911701 6.517222 5.675862 6.848781 38 H 11.401023 9.810097 8.084351 7.321112 8.435151 39 H 13.561195 12.092774 10.175754 9.428656 10.427680 40 H 12.389776 11.504542 9.178033 8.429513 8.978902 41 H 9.952366 9.047078 6.758487 5.948930 6.529662 42 H 3.748882 3.337325 1.087721 2.182223 2.842589 43 H 4.127621 2.788502 1.092603 2.157033 3.473761 16 17 18 19 20 16 C 0.000000 17 C 1.388753 0.000000 18 C 2.434397 1.398854 0.000000 19 C 2.789637 2.389476 1.381522 0.000000 20 C 2.400785 2.736328 2.382639 1.367958 0.000000 21 C 3.577994 4.725453 5.028128 4.300682 3.011103 22 C 4.550547 5.746210 6.170006 5.543900 4.321323 23 C 6.516992 7.745420 8.346821 7.869801 6.701367 24 C 6.626078 7.752120 8.126098 7.481366 6.346071 25 C 7.936952 8.981916 9.239342 8.529343 7.462826 26 C 9.080240 10.170094 10.518276 9.864413 8.779711 27 C 10.307962 11.339476 11.599497 10.899842 9.866940 28 C 10.527108 11.454103 11.548230 10.764466 9.816700 29 C 9.566355 10.420788 10.402774 9.561012 8.664458 30 C 8.233732 9.140454 9.189192 8.369893 7.410604 31 C 11.889042 12.771407 12.805671 12.000203 11.101445 32 H 4.649971 4.727376 4.923682 4.924449 4.784044 33 H 4.002711 5.099214 6.034524 5.994096 5.070053 34 H 1.083543 2.133292 3.402343 3.871638 3.399878 35 H 3.401311 2.144243 1.090127 2.176475 3.387513 36 H 3.972944 4.902946 4.897467 3.936819 2.704975 37 H 7.379716 8.615702 9.295242 8.886313 7.732257 38 H 9.135741 10.295927 10.777417 10.204227 9.074518 39 H 11.203279 12.263804 12.582304 11.917292 10.868150 40 H 9.970296 10.723166 10.567587 9.669964 8.869038 41 H 7.542366 8.372095 8.309579 7.430741 6.521001 42 H 4.049118 4.999192 5.088248 4.177213 2.938375 43 H 4.386533 5.613444 6.099607 5.461319 4.173159 21 22 23 24 25 21 C 0.000000 22 C 1.383007 0.000000 23 C 3.795696 2.427599 0.000000 24 C 3.527109 2.223556 1.402561 0.000000 25 C 4.802302 3.603184 2.550879 1.469473 0.000000 26 C 6.016227 4.726086 3.019599 2.506310 1.401996 27 C 7.215320 5.984430 4.403702 3.775840 2.422006 28 C 7.410320 6.328380 5.212572 4.262200 2.792948 29 C 6.470694 5.548292 4.965340 3.755844 2.422417 30 C 5.105009 4.163734 3.789328 2.476810 1.402787 31 C 8.789974 7.742476 6.616986 5.692041 4.222810 32 H 6.505139 7.734448 9.815614 9.942706 11.276572 33 H 4.630703 5.276400 6.649896 7.244400 8.693766 34 H 3.896726 4.643901 6.317347 6.653698 8.028077 35 H 6.070220 7.178453 9.313779 9.062738 10.121312 36 H 1.084659 2.091180 4.462207 3.866821 4.920986 37 H 4.844537 3.491988 1.082172 2.236077 2.935226 38 H 6.194948 4.838268 2.717446 2.744319 2.167414 39 H 8.150441 6.874543 5.061863 4.654270 3.407216 40 H 6.956530 6.193535 5.911445 4.626010 3.408110 41 H 4.478077 3.775688 4.061382 2.666665 2.150178 42 H 2.688197 3.859116 6.044160 5.856407 7.048433 43 H 2.816100 3.508469 5.205108 5.401746 6.721903 26 27 28 29 30 26 C 0.000000 27 C 1.386714 0.000000 28 C 2.410524 1.401847 0.000000 29 C 2.794743 2.432060 1.402492 0.000000 30 C 2.420407 2.793926 2.409905 1.385816 0.000000 31 C 3.716659 2.450000 1.429862 2.451823 3.716866 32 H 12.417661 13.662107 13.869643 12.864712 11.539814 33 H 9.542673 10.898878 11.460565 10.772746 9.399940 34 H 9.059212 10.341462 10.698580 9.849526 8.496864 35 H 11.404614 12.444222 12.336659 11.166706 10.002899 36 H 6.241778 7.314352 7.305746 6.220664 4.922926 37 H 2.885554 4.216269 5.257726 5.294914 4.305814 38 H 1.085040 2.131938 3.387375 3.879641 3.410770 39 H 2.150336 1.084901 2.158713 3.413623 3.878795 40 H 3.879768 3.413533 2.159208 1.085053 2.150213 41 H 3.399284 3.878491 3.397562 2.148043 1.084646 42 H 8.215884 9.371424 9.511931 8.529397 7.246559 43 H 7.686649 8.948735 9.347434 8.578758 7.255620 31 32 33 34 35 31 C 0.000000 32 H 15.225054 0.000000 33 H 12.881528 4.164420 0.000000 34 H 12.087361 4.931440 3.520840 0.000000 35 H 13.554236 5.497641 6.993219 4.270859 0.000000 36 H 8.622593 6.666598 5.411378 4.528510 5.886424 37 H 6.589125 10.675722 7.276216 7.072737 10.249151 38 H 4.579877 12.424068 9.263663 8.988838 11.694852 39 H 2.670969 14.551798 11.616542 11.170532 13.433212 40 H 2.673383 13.203265 11.407422 10.352992 11.270155 41 H 4.596807 10.787163 8.971777 7.918599 9.102074 42 H 10.835708 4.591909 3.832305 4.507462 6.122453 43 H 10.724683 5.156845 2.778273 4.416823 7.177720 36 37 38 39 40 36 H 0.000000 37 H 5.541909 0.000000 38 H 6.591129 2.225783 0.000000 39 H 8.313777 4.664972 2.457240 0.000000 40 H 6.551023 6.319225 4.964625 4.307190 0.000000 41 H 4.121597 4.787283 4.304077 4.963378 2.483630 42 H 2.689329 7.018202 8.357902 10.286240 8.896382 43 H 3.390589 6.029814 7.604031 9.748010 9.141846 41 42 43 41 H 0.000000 42 H 6.546908 0.000000 43 H 6.783529 1.784516 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396504 0.0578461 0.0550160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4983097832 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4535110021 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000095 -0.000066 0.000043 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. 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 3.66D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3316 2653. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000391 0.000000274 -0.000002761 2 9 -0.000001559 0.000000419 0.000000442 3 9 0.000001422 0.000002359 0.000001844 4 8 -0.000000375 0.000003785 0.000000287 5 1 0.000000861 -0.000000500 0.000000406 6 7 -0.000002304 0.000000737 0.000002264 7 7 -0.000003982 0.000000550 -0.000000257 8 7 0.000001850 0.000002555 0.000003024 9 7 -0.000000856 -0.000000124 0.000002009 10 7 0.000000892 -0.000000874 0.000000795 11 6 0.000002656 -0.000000244 -0.000000902 12 6 -0.000001117 -0.000000364 -0.000003874 13 6 0.000002443 0.000002201 -0.000003213 14 6 0.000001388 -0.000009514 0.000002405 15 6 -0.000002804 0.000009599 -0.000003813 16 6 -0.000001914 -0.000002650 -0.000000134 17 6 0.000000738 -0.000000744 0.000001297 18 6 -0.000001531 0.000001111 -0.000000286 19 6 0.000000064 0.000000662 -0.000000501 20 6 -0.000003476 -0.000005377 0.000000523 21 6 0.000000181 0.000003684 0.000001233 22 6 0.000000167 -0.000002872 -0.000000608 23 6 0.000000661 -0.000000677 0.000003677 24 6 0.000001083 0.000000815 -0.000004928 25 6 0.000000564 -0.000001699 0.000000981 26 6 0.000000202 -0.000000226 0.000001590 27 6 0.000001432 -0.000002528 -0.000001231 28 6 0.000000211 0.000000907 0.000002099 29 6 0.000000866 -0.000001411 -0.000001055 30 6 -0.000000294 0.000001626 0.000001479 31 6 0.000000726 -0.000001717 -0.000001466 32 1 -0.000000831 0.000001162 0.000000140 33 1 0.000000470 0.000000612 -0.000001088 34 1 0.000000788 0.000000784 -0.000000447 35 1 -0.000000081 0.000000175 0.000000285 36 1 -0.000000045 -0.000000451 -0.000000036 37 1 0.000000743 0.000000061 -0.000000522 38 1 0.000000890 -0.000000375 -0.000000097 39 1 0.000000991 -0.000000684 0.000000003 40 1 0.000000280 -0.000000620 0.000000414 41 1 0.000000217 -0.000000762 0.000000320 42 1 -0.000000978 0.000000177 0.000000191 43 1 -0.000001031 0.000000159 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009599 RMS 0.000002010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005357 RMS 0.000000808 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.67D-09 DEPred=-2.11D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.68D-04 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00029 0.00253 0.00560 0.00675 0.01099 Eigenvalues --- 0.01307 0.01449 0.01563 0.01596 0.01794 Eigenvalues --- 0.01823 0.01841 0.01999 0.02018 0.02059 Eigenvalues --- 0.02062 0.02123 0.02128 0.02136 0.02165 Eigenvalues --- 0.02166 0.02189 0.02195 0.02200 0.02261 Eigenvalues --- 0.02284 0.02332 0.02399 0.02453 0.02507 Eigenvalues --- 0.02535 0.03657 0.04599 0.05316 0.05476 Eigenvalues --- 0.05683 0.06457 0.06535 0.07241 0.07369 Eigenvalues --- 0.08060 0.08383 0.09338 0.12626 0.12907 Eigenvalues --- 0.15567 0.15831 0.15888 0.15933 0.15993 Eigenvalues --- 0.16001 0.16006 0.16007 0.16077 0.16145 Eigenvalues --- 0.16226 0.16503 0.19212 0.21347 0.22048 Eigenvalues --- 0.22971 0.23254 0.23404 0.23702 0.23931 Eigenvalues --- 0.23998 0.24437 0.24738 0.24926 0.25021 Eigenvalues --- 0.25088 0.25211 0.25620 0.25894 0.26441 Eigenvalues --- 0.27252 0.29363 0.33172 0.33583 0.34324 Eigenvalues --- 0.34455 0.34903 0.35061 0.35263 0.35298 Eigenvalues --- 0.35315 0.35386 0.35442 0.35575 0.35741 Eigenvalues --- 0.35910 0.36009 0.36423 0.38938 0.40124 Eigenvalues --- 0.40919 0.41350 0.41578 0.41838 0.42346 Eigenvalues --- 0.43774 0.44316 0.44723 0.45376 0.45819 Eigenvalues --- 0.46370 0.46523 0.46790 0.48446 0.48795 Eigenvalues --- 0.49313 0.51399 0.52204 0.52460 0.53610 Eigenvalues --- 0.54203 0.54500 0.55743 0.56612 0.58605 Eigenvalues --- 0.60436 0.67036 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.50368065D-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= 2.86104278D-04 Quartic linear search produced a step of 0.26317. Iteration 1 RMS(Cart)= 0.00007773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36027 -0.00000 -0.00001 0.00000 -0.00001 3.36026 R2 3.19022 0.00000 0.00000 0.00001 0.00001 3.19022 R3 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R4 2.59228 0.00000 -0.00000 0.00001 0.00000 2.59229 R5 1.82725 -0.00000 0.00000 -0.00000 0.00000 1.82725 R6 2.66716 -0.00000 -0.00001 -0.00001 -0.00002 2.66714 R7 2.56903 -0.00000 -0.00000 -0.00000 -0.00000 2.56903 R8 2.49447 -0.00000 -0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 -0.00000 -0.00000 -0.00000 -0.00000 2.55396 R10 2.49478 0.00000 -0.00000 0.00000 0.00000 2.49478 R11 2.54482 0.00000 0.00000 0.00000 0.00000 2.54482 R12 2.71852 -0.00000 -0.00000 -0.00000 -0.00000 2.71851 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.53130 -0.00000 -0.00000 -0.00000 -0.00000 2.53129 R15 2.19747 0.00000 -0.00000 0.00000 -0.00000 2.19747 R16 2.04359 -0.00000 0.00000 -0.00000 -0.00000 2.04359 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92698 0.00000 0.00000 0.00001 0.00001 2.92699 R19 2.05550 -0.00000 0.00000 -0.00000 -0.00000 2.05550 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95373 0.00001 0.00001 0.00002 0.00003 2.95375 R22 2.78763 0.00000 -0.00000 0.00000 0.00000 2.78763 R23 2.64031 0.00000 0.00000 0.00000 0.00000 2.64032 R24 2.63685 -0.00000 -0.00000 -0.00001 -0.00001 2.63684 R25 2.62436 -0.00000 0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R27 2.64345 0.00000 -0.00000 0.00000 -0.00000 2.64345 R28 2.61070 0.00000 -0.00000 0.00000 -0.00000 2.61070 R29 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R30 2.58507 0.00000 0.00000 0.00000 0.00000 2.58507 R31 2.61350 0.00000 -0.00000 0.00000 0.00000 2.61351 R32 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R33 2.65046 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R34 2.04501 -0.00000 -0.00000 -0.00000 -0.00000 2.04501 R35 2.77690 0.00000 0.00000 0.00000 0.00000 2.77690 R36 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65088 R38 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R39 2.05043 -0.00000 0.00000 -0.00000 0.00000 2.05043 R40 2.64911 0.00000 0.00000 0.00000 0.00000 2.64911 R41 2.05017 -0.00000 0.00000 -0.00000 0.00000 2.05017 R42 2.65033 0.00000 -0.00000 0.00000 -0.00000 2.65032 R43 2.70205 -0.00000 0.00000 -0.00000 -0.00000 2.70205 R44 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R45 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R46 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 A1 1.55103 -0.00000 0.00000 -0.00000 0.00000 1.55103 A2 1.90082 0.00000 0.00000 0.00000 0.00001 1.90083 A3 1.78705 0.00000 0.00000 0.00000 0.00000 1.78705 A4 1.78447 -0.00000 -0.00000 0.00000 0.00000 1.78447 A5 1.91672 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A6 2.10902 -0.00000 -0.00000 0.00000 0.00000 2.10902 A7 2.24911 0.00000 -0.00000 0.00000 -0.00000 2.24911 A8 1.95611 -0.00000 -0.00000 -0.00000 -0.00000 1.95610 A9 2.01136 -0.00000 0.00000 -0.00000 -0.00000 2.01136 A10 2.15077 0.00000 -0.00000 0.00000 0.00000 2.15077 A11 2.12102 -0.00000 -0.00000 -0.00000 -0.00000 2.12102 A12 1.92506 0.00000 -0.00000 0.00000 0.00000 1.92506 A13 2.21937 -0.00000 -0.00000 -0.00000 -0.00001 2.21936 A14 2.13876 0.00000 0.00000 0.00000 0.00000 2.13876 A15 1.93081 0.00000 -0.00000 0.00001 0.00001 1.93081 A16 1.88048 0.00000 0.00000 0.00000 0.00001 1.88049 A17 1.91744 0.00000 -0.00000 -0.00000 -0.00000 1.91743 A18 1.92855 -0.00000 -0.00000 -0.00000 -0.00001 1.92854 A19 1.88932 -0.00000 0.00000 -0.00001 -0.00001 1.88931 A20 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A21 1.82851 0.00000 0.00001 0.00000 0.00001 1.82851 A22 1.95348 0.00000 0.00000 0.00000 0.00000 1.95349 A23 1.96025 -0.00000 0.00000 0.00000 0.00000 1.96025 A24 1.90572 -0.00000 -0.00001 -0.00001 -0.00002 1.90570 A25 1.94711 0.00000 -0.00000 -0.00000 -0.00001 1.94710 A26 1.86950 -0.00000 0.00000 0.00001 0.00001 1.86951 A27 2.08517 -0.00000 -0.00001 -0.00001 -0.00001 2.08515 A28 2.12375 0.00000 0.00000 0.00000 0.00000 2.12375 A29 2.06940 0.00000 0.00000 0.00001 0.00001 2.06941 A30 2.07561 -0.00000 -0.00000 -0.00000 -0.00001 2.07560 A31 2.13280 0.00000 0.00000 -0.00001 -0.00000 2.13280 A32 2.07283 0.00000 -0.00000 0.00001 0.00001 2.07284 A33 2.06715 0.00000 -0.00000 0.00000 0.00000 2.06716 A34 2.09113 -0.00000 -0.00000 -0.00000 -0.00001 2.09113 A35 2.12383 0.00000 0.00000 0.00000 0.00000 2.12384 A36 2.06820 -0.00000 -0.00000 -0.00000 -0.00000 2.06820 A37 2.06722 0.00000 0.00000 0.00000 0.00000 2.06723 A38 2.14659 -0.00000 -0.00000 -0.00000 -0.00000 2.14658 A39 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09660 A40 2.05564 0.00000 0.00000 0.00000 0.00001 2.05565 A41 2.09786 -0.00000 -0.00000 -0.00000 -0.00000 2.09785 A42 2.12843 -0.00000 -0.00000 -0.00000 -0.00000 2.12842 A43 2.22260 -0.00000 -0.00000 -0.00001 -0.00001 2.22259 A44 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 A45 2.01299 0.00000 -0.00000 0.00000 0.00000 2.01299 A46 1.96755 0.00000 0.00000 0.00000 0.00000 1.96756 A47 2.19510 -0.00000 0.00000 0.00000 0.00000 2.19510 A48 2.11913 -0.00000 -0.00000 -0.00000 -0.00001 2.11912 A49 1.95000 -0.00000 -0.00000 -0.00000 -0.00001 1.95000 A50 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A51 2.23104 0.00000 0.00000 0.00000 0.00000 2.23104 A52 2.00000 0.00000 0.00000 0.00000 0.00001 2.00001 A53 2.09664 0.00000 -0.00000 0.00000 0.00000 2.09664 A54 2.18645 -0.00000 0.00000 -0.00001 -0.00001 2.18645 A55 2.12164 0.00000 -0.00000 -0.00000 -0.00000 2.12164 A56 2.07935 -0.00000 0.00000 -0.00000 0.00000 2.07936 A57 2.08219 -0.00000 -0.00000 0.00000 0.00000 2.08219 A58 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A59 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A60 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A61 2.08803 -0.00000 0.00000 -0.00000 0.00000 2.08803 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.09325 -0.00000 -0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A65 2.09105 0.00000 0.00000 -0.00000 0.00000 2.09105 A66 2.09283 0.00000 -0.00000 0.00000 0.00000 2.09284 A67 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A68 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A69 2.10283 -0.00000 -0.00000 0.00000 -0.00000 2.10283 A70 2.10506 -0.00000 -0.00000 -0.00000 -0.00000 2.10506 A71 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A72 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A73 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00725 -0.00000 0.00000 -0.00001 -0.00001 -0.00726 D2 3.07785 -0.00000 0.00000 -0.00002 -0.00002 3.07783 D3 0.00028 0.00000 -0.00000 0.00001 0.00001 0.00029 D4 3.12659 0.00000 0.00000 -0.00001 -0.00000 3.12659 D5 -2.87951 0.00000 0.00003 -0.00008 -0.00005 -2.87956 D6 -0.81656 -0.00000 0.00002 -0.00009 -0.00007 -0.81662 D7 1.28723 -0.00000 0.00003 -0.00008 -0.00005 1.28718 D8 0.00372 -0.00000 -0.00001 -0.00001 -0.00002 0.00370 D9 3.13641 0.00000 -0.00000 0.00000 0.00000 3.13641 D10 -0.01131 0.00000 0.00000 0.00000 0.00000 -0.01131 D11 3.12979 0.00000 0.00001 0.00001 0.00001 3.12981 D12 -0.01204 -0.00000 -0.00001 -0.00001 -0.00002 -0.01206 D13 -3.02690 -0.00000 0.00002 -0.00001 0.00000 -3.02690 D14 0.00513 0.00000 0.00001 0.00001 0.00002 0.00516 D15 -3.12772 0.00000 0.00000 0.00000 0.00000 -3.12772 D16 0.01549 0.00000 0.00000 0.00001 0.00001 0.01550 D17 -3.12564 0.00000 -0.00000 -0.00000 -0.00000 -3.12564 D18 3.01725 0.00000 -0.00003 0.00001 -0.00002 3.01724 D19 -0.12387 -0.00000 -0.00003 0.00000 -0.00003 -0.12390 D20 1.75014 -0.00000 -0.00002 0.00000 -0.00002 1.75013 D21 -0.35966 -0.00000 -0.00002 0.00000 -0.00002 -0.35968 D22 -2.44815 -0.00000 -0.00002 -0.00000 -0.00003 -2.44817 D23 -1.23815 0.00000 0.00001 0.00000 0.00001 -1.23813 D24 2.93523 0.00000 0.00001 0.00000 0.00001 2.93524 D25 0.84675 -0.00000 0.00001 -0.00000 0.00000 0.84675 D26 0.01244 0.00000 -0.00000 0.00001 0.00001 0.01245 D27 -3.07544 0.00000 -0.00000 0.00002 0.00002 -3.07543 D28 -0.01247 0.00000 0.00000 -0.00000 -0.00000 -0.01247 D29 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D30 1.20774 0.00000 -0.00000 0.00000 -0.00000 1.20774 D31 -0.88737 -0.00000 -0.00000 0.00000 -0.00000 -0.88737 D32 -2.95036 0.00000 0.00000 0.00000 0.00000 -2.95035 D33 -2.99444 0.00000 0.00000 0.00001 0.00001 -2.99443 D34 1.19364 -0.00000 0.00000 0.00001 0.00001 1.19365 D35 -0.86935 0.00000 0.00001 0.00001 0.00001 -0.86934 D36 -0.89401 0.00000 0.00000 0.00000 0.00000 -0.89401 D37 -2.98912 -0.00000 0.00000 0.00000 0.00000 -2.98912 D38 1.23107 0.00000 0.00001 0.00000 0.00001 1.23108 D39 -0.08428 -0.00000 -0.00001 -0.00001 -0.00002 -0.08430 D40 -3.11846 -0.00000 -0.00000 -0.00000 -0.00001 -3.11847 D41 1.93211 -0.00000 -0.00001 -0.00002 -0.00002 1.93209 D42 -1.10206 0.00000 0.00000 -0.00000 -0.00000 -1.10207 D43 -2.24008 -0.00000 -0.00001 -0.00002 -0.00004 -2.24011 D44 1.00893 0.00000 -0.00001 -0.00001 -0.00002 1.00891 D45 0.13407 -0.00000 -0.00003 0.00006 0.00002 0.13409 D46 -3.00953 -0.00000 -0.00003 0.00005 0.00002 -3.00951 D47 -1.91292 -0.00000 -0.00004 0.00005 0.00002 -1.91290 D48 1.22667 -0.00000 -0.00003 0.00005 0.00001 1.22668 D49 2.28569 0.00000 -0.00003 0.00006 0.00004 2.28573 D50 -0.85791 0.00000 -0.00002 0.00005 0.00003 -0.85788 D51 -3.06404 0.00000 0.00000 0.00003 0.00003 -3.06401 D52 0.00989 -0.00000 -0.00001 0.00002 0.00001 0.00990 D53 -0.02651 0.00000 -0.00000 0.00001 0.00001 -0.02650 D54 3.04742 -0.00000 -0.00002 0.00001 -0.00001 3.04741 D55 0.02301 -0.00000 -0.00001 -0.00001 -0.00002 0.02299 D56 3.11069 -0.00000 -0.00000 -0.00005 -0.00006 3.11063 D57 -3.01211 0.00000 -0.00000 0.00000 -0.00000 -3.01211 D58 0.07557 -0.00000 0.00000 -0.00004 -0.00004 0.07554 D59 3.13735 0.00000 -0.00001 0.00002 0.00001 3.13736 D60 -0.05394 0.00000 0.00000 0.00002 0.00002 -0.05393 D61 0.06107 0.00000 0.00001 0.00003 0.00003 0.06110 D62 -3.13022 0.00000 0.00002 0.00003 0.00004 -3.13018 D63 -3.10518 -0.00000 0.00001 -0.00002 -0.00002 -3.10520 D64 0.08700 -0.00000 -0.00000 -0.00003 -0.00003 0.08697 D65 0.08678 -0.00000 -0.00000 -0.00002 -0.00003 0.08676 D66 -3.00422 -0.00000 -0.00001 -0.00003 -0.00004 -3.00426 D67 -0.03786 -0.00000 0.00000 -0.00000 0.00000 -0.03786 D68 3.05069 0.00000 0.00001 0.00001 0.00002 3.05071 D69 3.04351 -0.00000 0.00000 -0.00001 -0.00001 3.04350 D70 -0.04289 0.00000 -0.00000 0.00003 0.00003 -0.04286 D71 0.06876 0.00000 0.00001 0.00000 0.00001 0.06877 D72 -3.13389 0.00000 0.00001 -0.00001 -0.00000 -3.13390 D73 -3.07086 0.00000 0.00000 0.00001 0.00001 -3.07084 D74 0.00967 0.00000 0.00000 -0.00000 0.00000 0.00968 D75 0.00683 -0.00000 -0.00000 -0.00001 -0.00001 0.00683 D76 3.13398 -0.00000 0.00000 -0.00001 -0.00001 3.13397 D77 -3.11807 0.00000 -0.00000 0.00001 0.00001 -3.11807 D78 0.00907 0.00000 -0.00000 0.00001 0.00001 0.00908 D79 -2.99486 0.00000 -0.00002 0.00008 0.00006 -2.99480 D80 0.14440 0.00000 -0.00002 0.00008 0.00006 0.14447 D81 0.16192 -0.00000 -0.00002 0.00008 0.00006 0.16198 D82 -2.98200 -0.00000 -0.00002 0.00008 0.00006 -2.98194 D83 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D84 0.01444 0.00000 -0.00000 0.00001 0.00001 0.01445 D85 0.00472 0.00000 -0.00000 0.00000 0.00000 0.00472 D86 -3.12482 0.00000 -0.00000 0.00001 0.00001 -3.12481 D87 3.13947 -0.00000 -0.00000 -0.00000 -0.00000 3.13947 D88 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D89 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D90 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D91 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D92 -3.13927 -0.00000 -0.00000 0.00000 0.00000 -3.13927 D93 3.12797 -0.00000 0.00000 -0.00001 -0.00001 3.12796 D94 -0.00949 -0.00000 0.00000 -0.00001 -0.00000 -0.00949 D95 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D96 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D97 3.13601 -0.00000 0.00000 -0.00000 -0.00000 3.13601 D98 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00368 D99 0.00179 0.00000 -0.00000 0.00000 0.00000 0.00179 D100 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D101 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D102 -0.00168 0.00000 -0.00000 0.00000 0.00000 -0.00168 D103 0.00117 -0.00000 -0.00000 0.00000 0.00000 0.00117 D104 3.14083 -0.00000 0.00000 -0.00000 0.00000 3.14083 D105 -3.13886 0.00000 -0.00000 0.00000 0.00000 -3.13886 D106 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-4.803021D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183269 5.330483 7.762764 2 9 0 -0.085355 7.402525 1.271687 3 9 0 2.977912 10.137377 4.855382 4 8 0 2.686590 5.905089 5.076812 5 1 0 1.737033 5.731814 5.019487 6 7 0 4.841323 6.198951 1.554318 7 7 0 4.816857 8.211844 2.588467 8 7 0 4.679034 7.212046 3.487330 9 7 0 1.868431 7.711933 8.779728 10 7 0 -0.065111 9.160784 15.984476 11 6 0 4.913782 7.552392 1.448900 12 6 0 4.684439 6.024020 2.853250 13 6 0 4.398379 7.496371 4.869317 14 6 0 2.892392 7.298127 5.172268 15 6 0 2.048357 8.086361 4.118966 16 6 0 1.300390 7.382617 3.171630 17 6 0 0.629515 8.091793 2.183891 18 6 0 0.632619 9.490297 2.152776 19 6 0 1.408911 10.168386 3.072649 20 6 0 2.117951 9.476152 4.015722 21 6 0 2.532474 7.827712 6.501205 22 6 0 2.184349 7.103451 7.626801 23 6 0 1.763712 5.489012 9.390289 24 6 0 1.641502 6.834705 9.766257 25 6 0 1.279419 7.311341 11.108296 26 6 0 1.205212 6.437489 12.202128 27 6 0 0.858681 6.909064 13.459310 28 6 0 0.582639 8.271985 13.636580 29 6 0 0.657631 9.155862 12.550247 30 6 0 1.004526 8.673766 11.298156 31 6 0 0.225487 8.762321 14.931384 32 1 0 5.049500 8.067066 0.507538 33 1 0 4.572383 5.086141 3.376131 34 1 0 1.275488 6.299709 3.144154 35 1 0 -0.014475 9.995117 1.435279 36 1 0 2.538598 8.905142 6.626071 37 1 0 1.608754 4.611593 10.004471 38 1 0 1.428222 5.382112 12.084827 39 1 0 0.804040 6.231211 14.304615 40 1 0 0.442957 10.209676 12.694234 41 1 0 1.065272 9.347010 10.449918 42 1 0 4.693562 8.525266 5.062652 43 1 0 4.968345 6.819889 5.510638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181510 0.000000 3 F 5.673672 5.450311 0.000000 4 O 2.792462 4.940138 4.248077 0.000000 5 H 2.808160 4.489807 4.579923 0.966938 0.000000 6 N 6.809132 5.079432 5.466308 4.139709 4.675706 7 N 6.481618 5.140096 3.496899 4.006372 4.641737 8 N 5.296079 5.257828 3.650061 2.864336 3.632349 9 N 2.608571 7.764257 4.744916 4.200673 4.251770 10 N 9.344676 14.817491 11.578880 11.711044 11.629125 11 C 7.228931 5.004521 4.694024 4.564617 5.114227 12 C 5.553393 5.210811 4.882672 2.991617 3.669492 13 C 4.239082 5.749401 2.998806 2.346370 3.196713 14 C 3.329437 4.908401 2.858159 1.411390 1.952315 15 C 4.570594 3.623169 2.369187 2.466325 2.540030 16 C 5.105804 2.351695 3.638379 2.781071 2.516024 17 C 6.415825 1.348423 4.103199 4.169199 3.851843 18 C 7.154057 2.377098 3.636371 5.061867 4.854272 19 C 6.782486 3.623021 2.375049 4.881069 4.856029 20 C 5.588485 4.084632 1.371779 3.768521 3.895216 21 C 2.819508 5.863589 2.870837 2.397734 2.687193 22 C 1.778174 6.754884 4.185118 2.861950 2.979860 23 C 1.688194 8.543551 6.606585 4.430678 4.377623 24 C 2.563236 8.686896 6.067152 4.893597 4.874149 25 C 3.991658 9.931253 7.068967 6.351101 6.306974 26 C 4.678676 11.048592 8.414649 7.297127 7.236791 27 C 6.057812 12.234085 9.430839 8.638025 8.566681 28 C 6.761373 12.413410 9.291204 9.126798 9.057560 29 C 6.315148 11.438187 8.096791 8.398597 8.342755 30 C 5.006593 10.165332 6.895343 7.014274 6.972327 31 C 8.185324 13.730731 10.535295 10.551464 10.474467 32 H 8.266950 5.233762 5.242272 5.579942 6.064942 33 H 5.001012 5.611492 5.499592 2.668185 3.340168 34 H 4.805729 2.564025 4.533679 2.425304 2.013058 35 H 8.162472 2.598716 4.546616 6.106132 5.838671 36 H 3.767826 6.149180 2.201532 3.379707 3.646043 37 H 2.423246 9.323133 7.676067 5.207368 5.110911 38 H 4.387823 11.103917 8.790845 7.139277 7.080727 39 H 6.746066 13.115647 10.453318 9.423519 9.345239 40 H 7.152245 11.774285 8.238860 9.032634 8.979289 41 H 4.960161 9.452242 5.965041 6.583750 6.558238 42 H 4.878402 6.202420 2.363328 3.300525 4.067714 43 H 3.879053 6.621786 3.923890 2.496291 3.444781 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958250 6.875670 6.013223 0.000000 10 N 15.526590 14.289407 13.508632 7.599089 0.000000 11 C 1.359472 1.320183 2.079937 7.939814 15.448601 12 C 1.320014 2.207764 1.346661 6.775109 14.311765 13 C 3.587299 2.426789 1.438574 4.662448 12.092964 14 C 4.253949 3.348801 2.457339 3.772731 11.363105 15 C 4.235610 3.165875 2.843212 4.679239 12.100061 16 C 4.068779 3.659677 3.397646 5.646404 13.007517 17 C 4.660315 4.208553 4.344136 6.721925 13.859344 18 C 5.376272 4.396830 4.831660 6.971822 13.853207 19 C 5.462893 3.959366 4.427823 6.230255 13.034695 20 C 4.920905 3.304485 3.458977 5.086303 12.170304 21 C 5.696959 4.547030 3.751028 2.376136 9.922548 22 C 6.689744 5.791670 4.834301 1.341378 8.896259 23 C 8.448559 7.937273 6.805356 2.307623 7.765939 24 C 8.836231 7.968693 6.985264 1.339502 6.854883 25 C 10.256855 9.268865 8.345440 2.435085 5.385660 26 C 11.254069 10.421843 9.413559 3.711723 4.830757 27 C 12.573564 11.642148 10.683036 4.854140 3.507150 28 C 12.977477 11.831865 10.995963 5.055288 2.592713 29 C 12.130831 10.836392 10.103790 4.215185 3.509460 30 C 10.760488 9.518715 8.754864 2.830890 4.831449 31 C 14.381331 13.180717 12.377552 6.453328 1.162852 32 H 2.151497 2.098892 3.122093 8.869862 16.336801 33 H 2.151668 3.232678 2.131482 6.588248 14.038499 34 H 3.905497 4.062800 3.540375 5.840005 13.223345 35 H 6.164724 5.277468 5.829703 7.918283 14.573188 36 H 6.192632 4.687577 4.159295 2.551688 9.717221 37 H 9.185548 8.845951 7.659119 3.343581 7.697885 38 H 11.099914 10.472396 9.371947 4.067619 5.631667 39 H 13.374258 12.541680 11.532184 5.818062 3.487084 40 H 12.630489 11.191463 10.568690 4.857371 3.490559 41 H 10.163687 8.784384 8.129882 2.471452 5.651883 42 H 4.212123 2.497004 2.050951 4.739149 11.930427 43 H 4.006765 3.240304 2.081169 4.592620 11.853976 11 12 13 14 15 11 C 0.000000 12 C 2.088233 0.000000 13 C 3.459484 2.512802 0.000000 14 C 4.244306 3.195720 1.548895 0.000000 15 C 3.952851 3.578298 2.536477 1.563059 0.000000 16 C 4.006647 3.660456 3.534489 2.558156 1.397195 17 C 4.380195 4.600667 4.665873 3.831568 2.399512 18 C 4.751766 5.378010 5.053344 4.362284 2.800224 19 C 4.665202 5.287059 4.393700 3.853246 2.416299 20 C 4.255126 4.455942 3.138233 2.584792 1.395357 21 C 5.592156 4.603460 2.500889 1.475153 2.444654 22 C 6.768885 5.495672 3.558094 2.562022 3.645478 23 C 8.788978 7.179817 5.604476 4.726364 5.883374 24 C 8.966678 7.596470 5.658463 4.783746 5.798627 25 C 10.323305 9.022037 6.977608 6.151284 7.074084 26 C 11.429279 9.983863 8.067693 7.280537 8.292599 27 C 12.692818 11.309652 9.309262 8.541804 9.489119 28 C 12.954388 11.754077 9.593037 8.827680 9.631603 29 C 11.996910 10.956979 8.703091 7.929686 8.611879 30 C 10.655872 9.585373 7.364406 6.556137 7.278421 31 C 14.325550 13.162898 10.966351 10.222357 10.985817 32 H 1.081421 3.132039 4.446883 5.196545 4.695704 33 H 3.148518 1.079619 2.840615 3.307773 3.990468 34 H 4.204792 3.432430 3.763062 2.779292 2.177088 35 H 5.500438 6.313482 6.124511 5.448736 3.885975 36 H 5.854445 5.209576 2.920549 2.195725 2.682595 37 H 9.631681 7.911684 6.517189 5.675859 6.848827 38 H 11.400973 9.810047 8.084275 7.321092 8.435193 39 H 13.561154 12.092733 10.175694 9.428642 10.427721 40 H 12.389793 11.504558 9.178056 8.429521 8.978920 41 H 9.952387 9.047099 6.758519 5.948939 6.529675 42 H 3.748891 3.337331 1.087721 2.182223 2.842585 43 H 4.127620 2.788499 1.092603 2.157032 3.473764 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398854 0.000000 19 C 2.789639 2.389475 1.381522 0.000000 20 C 2.400789 2.736329 2.382642 1.367960 0.000000 21 C 3.578018 4.725484 5.028169 4.300715 3.011115 22 C 4.550589 5.746268 6.170077 5.543954 4.321343 23 C 6.517064 7.745518 8.346931 7.869880 6.701398 24 C 6.626136 7.752204 8.126199 7.481439 6.346094 25 C 7.937014 8.982009 9.239456 8.529426 7.462851 26 C 9.080321 10.170213 10.518412 9.864506 8.779739 27 C 10.308041 11.339596 11.599637 10.899938 9.866967 28 C 10.527171 11.454203 11.548357 10.764558 9.816726 29 C 9.566399 10.420863 10.402879 9.561093 8.664481 30 C 8.233774 9.140523 9.189289 8.369970 7.410627 31 C 11.889105 12.771508 12.805801 12.000296 11.101470 32 H 4.649912 4.727265 4.923539 4.924350 4.784021 33 H 4.002694 5.099175 6.034479 5.994070 5.070061 34 H 1.083542 2.133296 3.402347 3.871638 3.399878 35 H 3.401315 2.144245 1.090126 2.176472 3.387515 36 H 3.972959 4.902969 4.897503 3.936850 2.704981 37 H 7.379795 8.615809 9.295359 8.886396 7.732291 38 H 9.135833 10.296059 10.777560 10.204320 9.074544 39 H 11.203368 12.263938 12.582457 11.917394 10.868179 40 H 9.970328 10.723224 10.567678 9.670040 8.869060 41 H 7.542387 8.372136 8.309651 7.430804 6.521019 42 H 4.049102 4.999164 5.088214 4.177187 2.938370 43 H 4.386515 5.613415 6.099577 5.461300 4.173158 21 22 23 24 25 21 C 0.000000 22 C 1.383007 0.000000 23 C 3.795697 2.427600 0.000000 24 C 3.527104 2.223552 1.402560 0.000000 25 C 4.802299 3.603183 2.550877 1.469474 0.000000 26 C 6.016217 4.726081 3.019597 2.506311 1.401996 27 C 7.215311 5.984425 4.403698 3.775841 2.422006 28 C 7.410318 6.328380 5.212567 4.262202 2.792948 29 C 6.470698 5.548296 4.965334 3.755845 2.422416 30 C 5.105015 4.163739 3.789324 2.476812 1.402788 31 C 8.789971 7.742475 6.616979 5.692041 4.222809 32 H 6.505133 7.734439 9.815601 9.942688 11.276556 33 H 4.630716 5.276405 6.649890 7.244395 8.693763 34 H 3.896743 4.643937 6.317420 6.653754 8.028137 35 H 6.070272 7.178544 9.313921 9.062873 10.121466 36 H 1.084658 2.091182 4.462207 3.866815 4.920983 37 H 4.844538 3.491988 1.082171 2.236077 2.935223 38 H 6.194930 4.838258 2.717446 2.744318 2.167413 39 H 8.150430 6.874537 5.061860 4.654271 3.407216 40 H 6.956539 6.193542 5.911439 4.626012 3.408110 41 H 4.478089 3.775696 4.061376 2.666666 2.150178 42 H 2.688181 3.859088 6.044113 5.856361 7.048389 43 H 2.816096 3.508445 5.205055 5.401704 6.721866 26 27 28 29 30 26 C 0.000000 27 C 1.386713 0.000000 28 C 2.410524 1.401848 0.000000 29 C 2.794742 2.432060 1.402492 0.000000 30 C 2.420408 2.793926 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429861 2.451823 3.716865 32 H 12.417629 13.662076 13.869628 12.864713 11.539816 33 H 9.542653 10.898859 11.460562 10.772759 9.399955 34 H 9.059295 10.341542 10.698642 9.849566 8.496901 35 H 11.404797 12.444414 12.336834 11.166852 10.003034 36 H 6.241766 7.314341 7.305744 6.220672 4.922935 37 H 2.885557 4.216265 5.257718 5.294902 4.305805 38 H 1.085040 2.131938 3.387376 3.879641 3.410770 39 H 2.150335 1.084901 2.158713 3.413623 3.878796 40 H 3.879768 3.413533 2.159207 1.085054 2.150212 41 H 3.399285 3.878491 3.397562 2.148043 1.084645 42 H 8.215809 9.371354 9.511891 8.529388 7.246554 43 H 7.686576 8.948668 9.347403 8.578760 7.255625 31 32 33 34 35 31 C 0.000000 32 H 15.225039 0.000000 33 H 12.881525 4.164418 0.000000 34 H 12.087421 4.931375 3.520807 0.000000 35 H 13.554417 5.497447 6.993156 4.270867 0.000000 36 H 8.622592 6.666592 5.411392 4.528518 5.886472 37 H 6.589116 10.675709 7.276207 7.072818 10.249305 38 H 4.579877 12.424019 9.263625 8.988935 11.695044 39 H 2.670969 14.551757 11.616513 11.170625 13.433420 40 H 2.673382 13.203279 11.407446 10.353018 11.270286 41 H 4.596807 10.787180 8.971806 7.918613 9.102176 42 H 10.835670 4.591918 3.832313 4.507435 6.122411 43 H 10.724653 5.156845 2.778272 4.416790 7.177682 36 37 38 39 40 36 H 0.000000 37 H 5.541909 0.000000 38 H 6.591107 2.225797 0.000000 39 H 8.313762 4.664973 2.457241 0.000000 40 H 6.551039 6.319212 4.964625 4.307190 0.000000 41 H 4.121619 4.787271 4.304076 4.963379 2.483631 42 H 2.689322 7.018151 8.357799 10.286153 8.896399 43 H 3.390596 6.029756 7.603923 9.747924 9.141873 41 42 43 41 H 0.000000 42 H 6.546937 0.000000 43 H 6.783569 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396561 0.0578459 0.0550157 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4985537952 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4537547919 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= -0.000074 0.000046 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2060 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3012 2894. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 A.U. after 5 cycles NFock= 5 Conv=0.87D-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 0.000000399 -0.000000729 -0.000000877 2 9 -0.000000629 0.000000292 0.000000486 3 9 0.000000432 0.000001595 0.000001886 4 8 -0.000000983 0.000000223 -0.000000290 5 1 0.000001347 0.000000124 -0.000000111 6 7 -0.000000657 0.000000342 0.000000998 7 7 -0.000000811 0.000001218 -0.000000513 8 7 -0.000000286 0.000001295 0.000000444 9 7 -0.000000100 -0.000000002 0.000000260 10 7 0.000000650 -0.000000810 0.000001019 11 6 -0.000000384 0.000000814 -0.000000052 12 6 -0.000000415 -0.000000140 -0.000002193 13 6 -0.000000002 0.000000752 -0.000001367 14 6 0.000001139 -0.000001270 0.000000705 15 6 -0.000000753 0.000002528 -0.000000302 16 6 -0.000000770 -0.000000146 -0.000000022 17 6 -0.000000686 -0.000001318 -0.000000211 18 6 -0.000001255 0.000001661 0.000000604 19 6 0.000000094 -0.000000110 0.000000987 20 6 -0.000001994 -0.000001668 -0.000002230 21 6 -0.000000121 0.000001448 -0.000000343 22 6 0.000000024 -0.000000340 -0.000000299 23 6 0.000000517 -0.000000087 0.000001087 24 6 0.000000656 -0.000000354 -0.000000976 25 6 0.000000347 -0.000000966 0.000000620 26 6 0.000000672 -0.000000708 0.000000075 27 6 0.000000860 -0.000001303 0.000000278 28 6 0.000000361 -0.000000203 0.000001248 29 6 0.000000506 -0.000000529 -0.000000184 30 6 0.000000312 -0.000000013 0.000000538 31 6 0.000001027 -0.000001568 -0.000001129 32 1 -0.000000824 0.000001012 0.000000038 33 1 0.000000077 0.000000805 -0.000000495 34 1 0.000000005 0.000000368 0.000000213 35 1 -0.000000621 -0.000000137 0.000000373 36 1 -0.000000131 -0.000000087 0.000000031 37 1 0.000000710 -0.000000185 -0.000000358 38 1 0.000000790 -0.000000281 -0.000000029 39 1 0.000000986 -0.000000689 -0.000000102 40 1 0.000000347 -0.000000830 0.000000376 41 1 0.000000168 -0.000000592 0.000000310 42 1 -0.000000454 0.000000123 -0.000000356 43 1 -0.000000550 0.000000465 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002528 RMS 0.000000811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002334 RMS 0.000000348 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -5.31D-10 DEPred=-4.80D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.38D-04 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00027 0.00272 0.00560 0.00667 0.01104 Eigenvalues --- 0.01305 0.01391 0.01536 0.01577 0.01794 Eigenvalues --- 0.01825 0.01843 0.01918 0.02018 0.02055 Eigenvalues --- 0.02062 0.02123 0.02128 0.02145 0.02165 Eigenvalues --- 0.02167 0.02188 0.02195 0.02200 0.02264 Eigenvalues --- 0.02299 0.02356 0.02395 0.02452 0.02489 Eigenvalues --- 0.02538 0.03747 0.04590 0.05390 0.05461 Eigenvalues --- 0.05685 0.06387 0.06542 0.07306 0.07407 Eigenvalues --- 0.08070 0.08383 0.09226 0.12605 0.12968 Eigenvalues --- 0.15615 0.15841 0.15863 0.15947 0.15987 Eigenvalues --- 0.16001 0.16006 0.16011 0.16101 0.16143 Eigenvalues --- 0.16145 0.16542 0.19182 0.20909 0.22048 Eigenvalues --- 0.22969 0.23239 0.23317 0.23703 0.23934 Eigenvalues --- 0.23988 0.24599 0.24736 0.24859 0.25020 Eigenvalues --- 0.25038 0.25264 0.25774 0.25890 0.26459 Eigenvalues --- 0.27021 0.29449 0.33052 0.33588 0.34261 Eigenvalues --- 0.34422 0.34902 0.35030 0.35262 0.35296 Eigenvalues --- 0.35315 0.35386 0.35443 0.35568 0.35737 Eigenvalues --- 0.35895 0.36003 0.36390 0.38188 0.40139 Eigenvalues --- 0.40798 0.41308 0.41581 0.41871 0.42346 Eigenvalues --- 0.43746 0.44390 0.44733 0.45346 0.45807 Eigenvalues --- 0.46366 0.46533 0.46765 0.47904 0.48475 Eigenvalues --- 0.49046 0.51405 0.52204 0.52488 0.53541 Eigenvalues --- 0.54015 0.54634 0.55263 0.56630 0.59108 Eigenvalues --- 0.60246 0.66445 1.26582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.98219679D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74869845D-04 Quartic linear search produced a step of 0.02530. Iteration 1 RMS(Cart)= 0.00047221 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 0.00000 -0.00000 -0.00001 -0.00001 3.36025 R2 3.19022 0.00000 0.00000 0.00000 0.00000 3.19023 R3 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R4 2.59229 0.00000 0.00000 0.00000 0.00000 2.59229 R5 1.82725 -0.00000 0.00000 -0.00000 -0.00000 1.82725 R6 2.66714 -0.00000 -0.00000 -0.00001 -0.00001 2.66713 R7 2.56903 0.00000 -0.00000 -0.00000 -0.00000 2.56903 R8 2.49446 -0.00000 -0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 -0.00000 -0.00000 -0.00000 -0.00000 2.55396 R10 2.49478 -0.00000 0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 0.00000 0.00000 0.00000 0.00000 2.54482 R12 2.71851 -0.00000 -0.00000 -0.00000 -0.00000 2.71851 R13 2.53484 0.00000 0.00000 -0.00000 -0.00000 2.53483 R14 2.53129 0.00000 -0.00000 -0.00000 -0.00000 2.53129 R15 2.19747 0.00000 -0.00000 0.00000 0.00000 2.19747 R16 2.04359 -0.00000 -0.00000 -0.00000 -0.00000 2.04359 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92699 -0.00000 0.00000 -0.00000 -0.00000 2.92699 R19 2.05550 -0.00000 -0.00000 -0.00000 -0.00000 2.05549 R20 2.06472 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 R21 2.95375 0.00000 0.00000 0.00002 0.00002 2.95378 R22 2.78763 0.00000 0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R24 2.63684 -0.00000 -0.00000 -0.00001 -0.00001 2.63684 R25 2.62436 -0.00000 -0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R27 2.64345 0.00000 -0.00000 0.00000 0.00000 2.64345 R28 2.61070 0.00000 -0.00000 -0.00000 -0.00000 2.61070 R29 2.06004 -0.00000 -0.00000 -0.00000 -0.00000 2.06004 R30 2.58507 -0.00000 0.00000 0.00000 0.00000 2.58507 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R33 2.65045 -0.00000 -0.00000 0.00000 0.00000 2.65046 R34 2.04501 -0.00000 -0.00000 -0.00000 -0.00000 2.04500 R35 2.77690 0.00000 0.00000 0.00001 0.00001 2.77691 R36 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65088 0.00000 0.00000 0.00000 0.00000 2.65089 R38 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62050 R39 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.64911 0.00000 0.00000 0.00000 0.00000 2.64911 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.65032 0.00000 -0.00000 -0.00000 -0.00000 2.65032 R43 2.70205 -0.00000 -0.00000 -0.00000 -0.00000 2.70204 R44 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R45 2.05045 -0.00000 0.00000 0.00000 0.00000 2.05045 R46 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 A1 1.55103 -0.00000 0.00000 0.00000 0.00000 1.55103 A2 1.90083 0.00000 0.00000 0.00001 0.00001 1.90084 A3 1.78705 0.00000 0.00000 0.00000 0.00000 1.78705 A4 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A5 1.91671 0.00000 -0.00000 0.00000 0.00000 1.91671 A6 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A7 2.24911 -0.00000 -0.00000 -0.00000 -0.00000 2.24910 A8 1.95610 -0.00000 -0.00000 0.00001 0.00001 1.95611 A9 2.01136 0.00000 -0.00000 0.00000 0.00000 2.01136 A10 2.15077 0.00000 0.00000 0.00000 0.00000 2.15077 A11 2.12102 -0.00000 -0.00000 -0.00000 -0.00000 2.12101 A12 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A13 2.21936 0.00000 -0.00000 -0.00000 -0.00000 2.21936 A14 2.13876 -0.00000 0.00000 0.00000 0.00000 2.13877 A15 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A16 1.88049 0.00000 0.00000 0.00001 0.00001 1.88049 A17 1.91743 0.00000 -0.00000 -0.00000 -0.00000 1.91743 A18 1.92854 0.00000 -0.00000 0.00000 0.00000 1.92854 A19 1.88931 -0.00000 -0.00000 -0.00001 -0.00001 1.88931 A20 1.91746 0.00000 0.00000 0.00000 0.00000 1.91747 A21 1.82851 -0.00000 0.00000 0.00000 0.00000 1.82852 A22 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A23 1.96025 0.00000 0.00000 0.00001 0.00001 1.96026 A24 1.90570 -0.00000 -0.00000 -0.00001 -0.00001 1.90570 A25 1.94710 0.00000 -0.00000 0.00001 0.00001 1.94711 A26 1.86951 -0.00000 0.00000 -0.00002 -0.00002 1.86949 A27 2.08515 -0.00000 -0.00000 -0.00001 -0.00001 2.08514 A28 2.12375 0.00000 0.00000 0.00000 0.00000 2.12376 A29 2.06941 0.00000 0.00000 0.00001 0.00001 2.06942 A30 2.07560 -0.00000 -0.00000 -0.00001 -0.00001 2.07560 A31 2.13280 -0.00000 -0.00000 0.00000 0.00000 2.13281 A32 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 A33 2.06716 0.00000 0.00000 0.00000 0.00000 2.06716 A34 2.09113 0.00000 -0.00000 -0.00000 -0.00000 2.09112 A35 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A36 2.06820 -0.00000 -0.00000 0.00000 0.00000 2.06820 A37 2.06723 -0.00000 0.00000 0.00000 0.00000 2.06723 A38 2.14658 0.00000 -0.00000 -0.00000 -0.00000 2.14658 A39 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A40 2.05565 0.00000 0.00000 0.00000 0.00000 2.05565 A41 2.09785 -0.00000 -0.00000 -0.00000 -0.00000 2.09785 A42 2.12842 0.00000 -0.00000 -0.00000 -0.00000 2.12842 A43 2.22259 -0.00000 -0.00000 -0.00000 -0.00000 2.22259 A44 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 A45 2.01299 0.00000 0.00000 0.00000 0.00000 2.01299 A46 1.96756 -0.00000 0.00000 -0.00000 -0.00000 1.96756 A47 2.19510 0.00000 0.00000 0.00000 0.00000 2.19511 A48 2.11912 0.00000 -0.00000 -0.00000 -0.00000 2.11912 A49 1.95000 0.00000 -0.00000 0.00000 0.00000 1.95000 A50 2.10203 -0.00000 0.00000 -0.00001 -0.00001 2.10202 A51 2.23104 0.00000 0.00000 0.00001 0.00001 2.23105 A52 2.00001 0.00000 0.00000 -0.00001 -0.00001 2.00000 A53 2.09664 0.00000 0.00000 -0.00001 -0.00001 2.09664 A54 2.18645 -0.00000 -0.00000 0.00001 0.00001 2.18646 A55 2.12164 0.00000 -0.00000 0.00001 0.00001 2.12166 A56 2.07936 -0.00000 0.00000 -0.00000 -0.00000 2.07935 A57 2.08219 -0.00000 0.00000 -0.00001 -0.00001 2.08218 A58 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A59 2.10718 0.00000 -0.00000 0.00001 0.00001 2.10719 A60 2.07161 -0.00000 0.00000 -0.00002 -0.00002 2.07160 A61 2.08803 -0.00000 0.00000 0.00000 0.00000 2.08803 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.09325 0.00000 -0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 -0.00000 -0.00000 -0.00001 -0.00001 2.09929 A65 2.09105 -0.00000 0.00000 0.00000 0.00000 2.09105 A66 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A67 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A68 2.09291 0.00000 -0.00000 0.00000 0.00000 2.09291 A69 2.10283 -0.00000 -0.00000 -0.00000 -0.00000 2.10282 A70 2.10506 0.00000 -0.00000 0.00000 0.00000 2.10506 A71 2.07833 -0.00000 -0.00000 -0.00000 -0.00000 2.07833 A72 2.09979 0.00000 0.00000 -0.00000 -0.00000 2.09979 A73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00726 -0.00000 -0.00000 0.00000 0.00000 -0.00725 D2 3.07783 0.00000 -0.00000 0.00002 0.00002 3.07785 D3 0.00029 0.00000 0.00000 0.00000 0.00000 0.00030 D4 3.12659 -0.00000 -0.00000 0.00006 0.00006 3.12665 D5 -2.87956 0.00000 -0.00000 0.00004 0.00004 -2.87952 D6 -0.81662 0.00000 -0.00000 0.00004 0.00004 -0.81658 D7 1.28718 -0.00000 -0.00000 0.00003 0.00003 1.28720 D8 0.00370 -0.00000 -0.00000 -0.00001 -0.00001 0.00369 D9 3.13641 0.00000 0.00000 0.00000 0.00000 3.13641 D10 -0.01131 -0.00000 0.00000 0.00000 0.00000 -0.01130 D11 3.12981 0.00000 0.00000 0.00001 0.00001 3.12982 D12 -0.01206 -0.00000 -0.00000 -0.00001 -0.00001 -0.01207 D13 -3.02690 -0.00000 0.00000 0.00001 0.00001 -3.02689 D14 0.00516 0.00000 0.00000 0.00001 0.00001 0.00517 D15 -3.12772 -0.00000 0.00000 0.00000 0.00000 -3.12772 D16 0.01550 0.00000 0.00000 0.00001 0.00001 0.01550 D17 -3.12564 -0.00000 -0.00000 -0.00000 -0.00000 -3.12564 D18 3.01724 -0.00000 -0.00000 -0.00002 -0.00002 3.01722 D19 -0.12390 -0.00000 -0.00000 -0.00002 -0.00002 -0.12393 D20 1.75013 0.00000 -0.00000 -0.00003 -0.00003 1.75009 D21 -0.35968 0.00000 -0.00000 -0.00003 -0.00004 -0.35972 D22 -2.44817 -0.00000 -0.00000 -0.00004 -0.00004 -2.44822 D23 -1.23813 0.00000 0.00000 -0.00001 -0.00001 -1.23814 D24 2.93524 0.00000 0.00000 -0.00001 -0.00001 2.93523 D25 0.84675 -0.00000 0.00000 -0.00002 -0.00002 0.84673 D26 0.01245 0.00000 0.00000 -0.00001 -0.00001 0.01244 D27 -3.07543 -0.00000 0.00000 -0.00002 -0.00002 -3.07545 D28 -0.01247 -0.00000 -0.00000 0.00001 0.00001 -0.01245 D29 -3.14042 0.00000 -0.00000 -0.00003 -0.00003 -3.14045 D30 1.20774 0.00000 -0.00000 -0.00001 -0.00001 1.20773 D31 -0.88737 -0.00000 -0.00000 -0.00002 -0.00002 -0.88738 D32 -2.95035 0.00000 0.00000 0.00000 0.00000 -2.95035 D33 -2.99443 -0.00000 0.00000 -0.00001 -0.00001 -2.99444 D34 1.19365 -0.00000 0.00000 -0.00001 -0.00001 1.19364 D35 -0.86934 0.00000 0.00000 0.00001 0.00001 -0.86933 D36 -0.89401 -0.00000 0.00000 -0.00001 -0.00001 -0.89401 D37 -2.98912 -0.00000 0.00000 -0.00001 -0.00001 -2.98912 D38 1.23108 0.00000 0.00000 0.00001 0.00001 1.23110 D39 -0.08430 0.00000 -0.00000 0.00001 0.00001 -0.08429 D40 -3.11847 0.00000 -0.00000 0.00002 0.00002 -3.11845 D41 1.93209 -0.00000 -0.00000 0.00001 0.00001 1.93211 D42 -1.10207 -0.00000 -0.00000 0.00002 0.00002 -1.10205 D43 -2.24011 0.00000 -0.00000 0.00001 0.00001 -2.24010 D44 1.00891 0.00000 -0.00000 0.00002 0.00002 1.00893 D45 0.13409 -0.00000 0.00000 -0.00009 -0.00009 0.13401 D46 -3.00951 -0.00000 0.00000 -0.00006 -0.00006 -3.00957 D47 -1.91290 -0.00000 0.00000 -0.00010 -0.00010 -1.91300 D48 1.22668 -0.00000 0.00000 -0.00008 -0.00008 1.22660 D49 2.28573 -0.00000 0.00000 -0.00009 -0.00009 2.28564 D50 -0.85788 -0.00000 0.00000 -0.00006 -0.00006 -0.85794 D51 -3.06401 -0.00000 0.00000 0.00001 0.00001 -3.06399 D52 0.00990 -0.00000 0.00000 -0.00001 -0.00001 0.00989 D53 -0.02650 0.00000 0.00000 0.00001 0.00001 -0.02649 D54 3.04741 0.00000 -0.00000 -0.00002 -0.00002 3.04739 D55 0.02299 -0.00000 -0.00000 -0.00002 -0.00002 0.02297 D56 3.11063 -0.00000 -0.00000 -0.00002 -0.00002 3.11061 D57 -3.01211 -0.00000 -0.00000 -0.00001 -0.00001 -3.01212 D58 0.07554 -0.00000 -0.00000 -0.00001 -0.00001 0.07552 D59 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D60 -0.05393 0.00000 0.00000 0.00000 0.00000 -0.05392 D61 0.06110 0.00000 0.00000 0.00003 0.00003 0.06113 D62 -3.13018 0.00000 0.00000 0.00003 0.00003 -3.13015 D63 -3.10520 -0.00000 -0.00000 -0.00000 -0.00000 -3.10520 D64 0.08697 -0.00000 -0.00000 -0.00001 -0.00001 0.08696 D65 0.08676 -0.00000 -0.00000 -0.00001 -0.00001 0.08675 D66 -3.00426 -0.00000 -0.00000 -0.00001 -0.00001 -3.00427 D67 -0.03786 -0.00000 0.00000 -0.00000 -0.00000 -0.03786 D68 3.05071 0.00000 0.00000 0.00001 0.00001 3.05072 D69 3.04350 0.00000 -0.00000 0.00001 0.00001 3.04351 D70 -0.04286 0.00000 0.00000 0.00001 0.00001 -0.04285 D71 0.06877 -0.00000 0.00000 0.00002 0.00002 0.06879 D72 -3.13390 0.00000 -0.00000 0.00004 0.00004 -3.13386 D73 -3.07084 -0.00000 0.00000 -0.00000 -0.00000 -3.07085 D74 0.00968 -0.00000 0.00000 0.00001 0.00001 0.00969 D75 0.00683 -0.00000 -0.00000 -0.00001 -0.00001 0.00681 D76 3.13397 -0.00000 -0.00000 0.00004 0.00004 3.13401 D77 -3.11807 0.00000 0.00000 -0.00008 -0.00008 -3.11814 D78 0.00908 0.00000 0.00000 -0.00003 -0.00003 0.00905 D79 -2.99480 -0.00000 0.00000 -0.00072 -0.00071 -2.99551 D80 0.14447 -0.00000 0.00000 -0.00071 -0.00071 0.14376 D81 0.16198 -0.00000 0.00000 -0.00076 -0.00076 0.16122 D82 -2.98194 -0.00000 0.00000 -0.00076 -0.00076 -2.98269 D83 -3.13921 0.00000 0.00000 -0.00001 -0.00001 -3.13922 D84 0.01445 -0.00000 0.00000 -0.00007 -0.00007 0.01438 D85 0.00472 0.00000 0.00000 -0.00002 -0.00002 0.00470 D86 -3.12481 0.00000 0.00000 -0.00007 -0.00007 -3.12489 D87 3.13947 0.00000 -0.00000 0.00002 0.00002 3.13949 D88 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D89 -0.00439 -0.00000 -0.00000 0.00002 0.00002 -0.00437 D90 3.13911 -0.00000 -0.00000 0.00001 0.00001 3.13912 D91 -0.00181 -0.00000 -0.00000 0.00000 0.00000 -0.00181 D92 -3.13927 -0.00000 0.00000 -0.00001 -0.00001 -3.13928 D93 3.12796 -0.00000 -0.00000 0.00005 0.00005 3.12802 D94 -0.00949 0.00000 -0.00000 0.00004 0.00004 -0.00945 D95 -0.00147 -0.00000 -0.00000 0.00001 0.00001 -0.00146 D96 -3.14115 -0.00000 -0.00000 0.00001 0.00001 -3.14115 D97 3.13601 -0.00000 -0.00000 0.00003 0.00003 3.13603 D98 -0.00368 -0.00000 -0.00000 0.00002 0.00002 -0.00365 D99 0.00179 0.00000 0.00000 -0.00001 -0.00001 0.00178 D100 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D101 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D102 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D103 0.00117 -0.00000 0.00000 -0.00001 -0.00001 0.00116 D104 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.13886 -0.00000 0.00000 -0.00002 -0.00002 -3.13887 D106 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002904 0.000006 NO RMS Displacement 0.000472 0.000004 NO Predicted change in Energy=-3.801637D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183455 5.330480 7.762787 2 9 0 -0.085420 7.402135 1.271815 3 9 0 2.977663 10.137416 4.855345 4 8 0 2.686855 5.905092 5.076854 5 1 0 1.737320 5.731694 5.019527 6 7 0 4.841401 6.199131 1.554295 7 7 0 4.816700 8.212051 2.588389 8 7 0 4.679077 7.212257 3.487287 9 7 0 1.868448 7.711912 8.779726 10 7 0 -0.065099 9.160859 15.984446 11 6 0 4.913665 7.552579 1.448836 12 6 0 4.684614 6.024212 2.853238 13 6 0 4.398440 7.496578 4.869276 14 6 0 2.892490 7.298149 5.172287 15 6 0 2.048317 8.086279 4.118998 16 6 0 1.300395 7.382423 3.171709 17 6 0 0.629411 8.091501 2.183974 18 6 0 0.632369 9.490006 2.152818 19 6 0 1.408617 10.168204 3.072647 20 6 0 2.117756 9.476072 4.015722 21 6 0 2.532542 7.827721 6.501221 22 6 0 2.184437 7.103443 7.626813 23 6 0 1.763831 5.488995 9.390298 24 6 0 1.641524 6.834682 9.766254 25 6 0 1.279407 7.311323 11.108287 26 6 0 1.204374 6.437348 12.201967 27 6 0 0.857842 6.908945 13.459138 28 6 0 0.582627 8.272014 13.636562 29 6 0 0.658431 9.156010 12.550382 30 6 0 1.005315 8.673890 11.298299 31 6 0 0.225487 8.762374 14.931358 32 1 0 5.049258 8.067248 0.507454 33 1 0 4.572727 5.086329 3.376148 34 1 0 1.275626 6.299512 3.144250 35 1 0 -0.014793 9.994739 1.435321 36 1 0 2.538600 8.905151 6.626080 37 1 0 1.608964 4.611563 10.004482 38 1 0 1.426685 5.381837 12.084558 39 1 0 0.802549 6.230990 14.304318 40 1 0 0.444396 10.209939 12.694481 41 1 0 1.066689 9.347229 10.450182 42 1 0 4.693500 8.525513 5.062584 43 1 0 4.968509 6.820176 5.510588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181384 0.000000 3 F 5.673678 5.450315 0.000000 4 O 2.792460 4.940138 4.248083 0.000000 5 H 2.808111 4.489778 4.579934 0.966938 0.000000 6 N 6.809156 5.079426 5.466309 4.139679 4.675643 7 N 6.481653 5.140050 3.496882 4.006340 4.641679 8 N 5.296141 5.257832 3.650061 2.864324 3.632321 9 N 2.608565 7.764168 4.744913 4.200673 4.251771 10 N 9.344702 14.817390 11.578814 11.711056 11.629159 11 C 7.228952 5.004480 4.694016 4.564582 5.114158 12 C 5.553444 5.210834 4.882680 2.991605 3.669456 13 C 4.239168 5.749404 2.998804 2.346367 3.196709 14 C 3.329436 4.908405 2.858171 1.411383 1.952316 15 C 4.570546 3.623167 2.369189 2.466332 2.540028 16 C 5.105709 2.351695 3.638386 2.781070 2.515997 17 C 6.415718 1.348423 4.103203 4.169198 3.851819 18 C 7.153970 2.377098 3.636372 5.061868 4.854261 19 C 6.782430 3.623021 2.375051 4.881072 4.856028 20 C 5.588447 4.084633 1.371781 3.768524 3.895218 21 C 2.819507 5.863577 2.870842 2.397736 2.687215 22 C 1.778170 6.754812 4.185121 2.861951 2.979858 23 C 1.688195 8.543396 6.606589 4.430679 4.377585 24 C 2.563238 8.686763 6.067154 4.893601 4.874134 25 C 3.991667 9.931122 7.068957 6.351109 6.306973 26 C 4.678682 11.048195 8.414744 7.297142 7.236672 27 C 6.057822 12.233717 9.430902 8.638038 8.566588 28 C 6.761397 12.413297 9.291162 9.126812 9.057585 29 C 6.315175 11.438334 8.096641 8.398607 8.342885 30 C 5.006620 10.165503 6.895196 7.014285 6.972470 31 C 8.185349 13.730624 10.535238 10.551476 10.474496 32 H 8.266958 5.233693 5.242257 5.579900 6.064862 33 H 5.001084 5.611551 5.499612 2.668199 3.340167 34 H 4.805629 2.564027 4.533684 2.425302 2.013018 35 H 8.162379 2.598715 4.546616 6.106134 5.838663 36 H 3.767825 6.149203 2.201534 3.379710 3.646079 37 H 2.423237 9.322966 7.676067 5.207359 5.110865 38 H 4.387828 11.103309 8.791052 7.139310 7.080506 39 H 6.746069 13.115114 10.453439 9.423530 9.345077 40 H 7.152275 11.774624 8.238614 9.032639 8.979491 41 H 4.960194 9.452681 5.964765 6.583761 6.558495 42 H 4.878489 6.202418 2.363319 3.300521 4.067712 43 H 3.879191 6.621788 3.923888 2.496288 3.444781 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188431 1.351498 0.000000 9 N 7.958254 6.875681 6.013252 0.000000 10 N 15.526584 14.289386 13.508635 7.599081 0.000000 11 C 1.359472 1.320183 2.079936 7.939816 15.448579 12 C 1.320012 2.207766 1.346662 6.775130 14.311776 13 C 3.587294 2.426786 1.438572 4.662494 12.092973 14 C 4.253934 3.348780 2.457334 3.772729 11.363089 15 C 4.235604 3.165837 2.843214 4.679198 12.100004 16 C 4.068775 3.659638 3.397652 5.646336 13.007445 17 C 4.660302 4.208500 4.344132 6.721848 13.859252 18 C 5.376247 4.396763 4.831645 6.971759 13.853112 19 C 5.462868 3.959302 4.427805 6.230214 13.034613 20 C 4.920894 3.304441 3.458969 5.086270 12.170232 21 C 5.696947 4.547015 3.751027 2.376136 9.922527 22 C 6.689747 5.791679 4.834330 1.341377 8.896257 23 C 8.448590 7.937318 6.805427 2.307619 7.765974 24 C 8.836255 7.968729 6.985321 1.339502 6.854893 25 C 10.256877 9.268895 8.345490 2.435084 5.385667 26 C 11.254227 10.422061 9.413803 3.711770 4.830758 27 C 12.573697 11.642329 10.683241 4.854171 3.507152 28 C 12.977487 11.831868 10.995988 5.055285 2.592711 29 C 12.130717 10.836216 10.103636 4.215140 3.509460 30 C 10.760371 9.518534 8.754702 2.830832 4.831448 31 C 14.381331 13.180705 12.377563 6.453322 1.162852 32 H 2.151498 2.098890 3.122091 8.869854 16.336765 33 H 2.151665 3.232680 2.131485 6.588283 14.038532 34 H 3.905481 4.062757 3.540375 5.839941 13.223293 35 H 6.164690 5.277392 5.829681 7.918218 14.573088 36 H 6.192611 4.687545 4.159273 2.551689 9.717183 37 H 9.185569 8.845989 7.659179 3.343579 7.697958 38 H 11.100211 10.472800 9.372382 4.067717 5.631656 39 H 13.374469 12.541970 11.532498 5.818109 3.487086 40 H 12.630280 11.191144 10.568398 4.857300 3.490561 41 H 10.163453 8.784020 8.129536 2.471336 5.651880 42 H 4.212128 2.497015 2.050954 4.739199 11.930422 43 H 4.006758 3.240311 2.081165 4.592694 11.854016 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459480 2.512801 0.000000 14 C 4.244286 3.195718 1.548894 0.000000 15 C 3.952824 3.578313 2.536482 1.563071 0.000000 16 C 4.006615 3.660478 3.534494 2.558159 1.397197 17 C 4.380148 4.600681 4.665871 3.831572 2.399508 18 C 4.751706 5.378011 5.053335 4.362290 2.800219 19 C 4.665149 5.287056 4.393689 3.853255 2.416294 20 C 4.255095 4.455947 3.138227 2.584802 1.395354 21 C 5.592140 4.603459 2.500894 1.475152 2.444649 22 C 6.768885 5.495693 3.558142 2.562021 3.645444 23 C 8.789008 7.179874 5.604569 4.726366 5.883318 24 C 8.966701 7.596516 5.658541 4.783749 5.798576 25 C 10.323324 9.022079 6.977674 6.151285 7.074033 26 C 11.429453 9.984061 8.067985 7.280599 8.292502 27 C 12.692963 11.309821 9.309504 8.541848 9.489023 28 C 12.954386 11.754105 9.593072 8.827674 9.631551 29 C 11.996763 10.956866 8.702917 7.929625 8.611872 30 C 10.655724 9.585254 7.364217 6.556075 7.278427 31 C 14.325537 13.162915 10.966370 10.222345 10.985761 32 H 1.081421 3.132039 4.446878 5.196521 4.695664 33 H 3.148516 1.079619 2.840617 3.307788 3.990510 34 H 4.204751 3.432444 3.763064 2.779291 2.177091 35 H 5.500366 6.313477 6.124498 5.448743 3.885970 36 H 5.854420 5.209561 2.920521 2.195725 2.682608 37 H 9.631702 7.911731 6.517271 5.675852 6.848766 38 H 11.401303 9.810403 8.084785 7.321225 8.435080 39 H 13.561390 12.092991 10.176059 9.428716 10.427597 40 H 12.389530 11.504339 9.177724 8.429418 8.978942 41 H 9.952096 9.046844 6.758105 5.948820 6.529738 42 H 3.748900 3.337334 1.087721 2.182222 2.842582 43 H 4.127620 2.788488 1.092603 2.157027 3.473768 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434401 1.398855 0.000000 19 C 2.789642 2.389476 1.381521 0.000000 20 C 2.400793 2.736331 2.382642 1.367961 0.000000 21 C 3.578006 4.725474 5.028166 4.300719 3.011114 22 C 4.550529 5.746204 6.170026 5.543923 4.321318 23 C 6.516955 7.745389 8.346821 7.869809 6.701352 24 C 6.626041 7.752093 8.126104 7.481377 6.346051 25 C 7.936924 8.981900 9.239358 8.529359 7.462803 26 C 9.080085 10.169905 10.518141 9.864354 8.779676 27 C 10.307823 11.339309 11.599378 10.899785 9.866895 28 C 10.527094 11.454106 11.548262 10.764483 9.816666 29 C 9.566464 10.420961 10.402960 9.561108 8.664438 30 C 8.233858 9.140645 9.189394 8.370005 7.410597 31 C 11.889030 12.771414 12.805705 12.000216 11.101403 32 H 4.649862 4.727193 4.923451 4.924276 4.783977 33 H 4.002748 5.099223 6.034511 5.994093 5.070086 34 H 1.083542 2.133295 3.402348 3.871640 3.399880 35 H 3.401317 2.144247 1.090126 2.176470 3.387514 36 H 3.972975 4.902992 4.897534 3.936883 2.705000 37 H 7.379679 8.615673 9.295244 8.886323 7.732241 38 H 9.135489 10.295605 10.777173 10.204125 9.074494 39 H 11.203064 12.263532 12.582095 11.917190 10.868097 40 H 9.970495 10.723468 10.567890 9.670117 8.869022 41 H 7.542629 8.372470 8.309950 7.430945 6.521013 42 H 4.049102 4.999158 5.088200 4.177169 2.938357 43 H 4.386518 5.613413 6.099568 5.461290 4.173153 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427598 0.000000 24 C 3.527107 2.223555 1.402561 0.000000 25 C 4.802299 3.603186 2.550888 1.469478 0.000000 26 C 6.016284 4.726122 3.019577 2.506326 1.401998 27 C 7.215357 5.984454 4.403695 3.775852 2.422009 28 C 7.410308 6.328383 5.212599 4.262214 2.792956 29 C 6.470626 5.548266 4.965384 3.755849 2.422420 30 C 5.104937 4.163705 3.789376 2.476814 1.402790 31 C 8.789954 7.742474 6.617012 5.692052 4.222815 32 H 6.505111 7.734429 9.815618 9.942699 11.276562 33 H 4.630730 5.276441 6.649966 7.244456 8.693821 34 H 3.896731 4.643880 6.317310 6.653663 8.028055 35 H 6.070273 7.178494 9.313801 9.062770 10.121360 36 H 1.084658 2.091184 4.462208 3.866819 4.920979 37 H 4.844534 3.491983 1.082170 2.236084 2.935251 38 H 6.195072 4.838347 2.717385 2.744348 2.167421 39 H 8.150507 6.874581 5.061839 4.654283 3.407218 40 H 6.956421 6.193489 5.911501 4.626012 3.408112 41 H 4.477938 3.775625 4.061444 2.666662 2.150177 42 H 2.688183 3.859138 6.044213 5.856448 7.048461 43 H 2.816103 3.508519 5.205205 5.401827 6.721974 26 27 28 29 30 26 C 0.000000 27 C 1.386711 0.000000 28 C 2.410525 1.401849 0.000000 29 C 2.794739 2.432057 1.402491 0.000000 30 C 2.420405 2.793922 2.409905 1.385814 0.000000 31 C 3.716657 2.450001 1.429860 2.451823 3.716864 32 H 12.417783 13.662201 13.869614 12.864559 11.539663 33 H 9.542858 10.899036 11.460610 10.772678 9.399867 34 H 9.059046 10.341318 10.698581 9.849662 8.497015 35 H 11.404475 12.444106 12.336732 11.166972 10.003179 36 H 6.241853 7.314401 7.305721 6.220557 4.922812 37 H 2.885502 4.216254 5.257782 5.295009 4.305909 38 H 1.085040 2.131927 3.387370 3.879638 3.410773 39 H 2.150333 1.084901 2.158713 3.413620 3.878792 40 H 3.879765 3.413531 2.159207 1.085054 2.150209 41 H 3.399281 3.878487 3.397561 2.148041 1.084645 42 H 8.216156 9.371642 9.511920 8.529151 7.246300 43 H 7.686990 8.949017 9.347473 8.578554 7.255395 31 32 33 34 35 31 C 0.000000 32 H 15.225011 0.000000 33 H 12.881564 4.164417 0.000000 34 H 12.087365 4.931316 3.520861 0.000000 35 H 13.554315 5.497342 6.993185 4.270869 0.000000 36 H 8.622559 6.666563 5.411389 4.528532 5.886509 37 H 6.589184 10.675716 7.276270 7.072699 10.249179 38 H 4.579867 12.424323 9.263979 8.988551 11.694570 39 H 2.670970 14.551971 11.616773 11.170301 13.432979 40 H 2.673384 13.203011 11.407271 10.353227 11.270574 41 H 4.596804 10.786893 8.971596 7.918894 9.102559 42 H 10.835679 4.591926 3.832315 4.507433 6.122393 43 H 10.724705 5.156847 2.778256 4.416791 7.177671 36 37 38 39 40 36 H 0.000000 37 H 5.541906 0.000000 38 H 6.591289 2.225593 0.000000 39 H 8.313866 4.664917 2.457223 0.000000 40 H 6.550852 6.319345 4.964621 4.307189 0.000000 41 H 4.121373 4.787405 4.304081 4.963374 2.483625 42 H 2.689282 7.018242 8.358403 10.286592 8.895956 43 H 3.390561 6.029892 7.604631 9.748439 9.141467 41 42 43 41 H 0.000000 42 H 6.546387 0.000000 43 H 6.783052 1.784520 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396546 0.0578458 0.0550164 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.5012786841 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4564797785 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000647 -0.000373 0.000205 Rot= 1.000000 0.000006 -0.000003 -0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2060 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3191 1052. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 A.U. after 7 cycles NFock= 7 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 0.000000346 -0.000001143 0.000000849 2 9 -0.000000403 0.000000028 0.000000320 3 9 -0.000000032 0.000000598 0.000000913 4 8 -0.000001477 -0.000002254 -0.000000398 5 1 0.000001169 0.000000462 -0.000000380 6 7 0.000000634 0.000000299 -0.000000972 7 7 0.000001060 0.000000069 -0.000000512 8 7 -0.000001112 0.000000405 -0.000000530 9 7 0.000000398 0.000000067 -0.000000631 10 7 0.000000605 -0.000000896 0.000000877 11 6 -0.000002057 0.000001919 -0.000000511 12 6 -0.000000138 0.000000972 -0.000000296 13 6 -0.000000966 -0.000000268 0.000000257 14 6 -0.000000101 0.000004601 -0.000000063 15 6 0.000000531 -0.000001992 0.000001476 16 6 0.000000270 0.000001897 0.000000113 17 6 -0.000001291 -0.000000904 -0.000001024 18 6 -0.000000751 0.000000881 0.000000519 19 6 0.000000099 0.000000033 0.000001740 20 6 -0.000001752 0.000000551 -0.000001841 21 6 -0.000000357 -0.000000836 -0.000000957 22 6 0.000000363 0.000001418 -0.000000372 23 6 0.000000543 0.000000340 -0.000001208 24 6 0.000000093 -0.000001099 0.000001790 25 6 0.000000339 -0.000000368 0.000000259 26 6 0.000001038 -0.000001043 -0.000001097 27 6 0.000000559 -0.000000385 0.000001167 28 6 0.000000661 -0.000001220 0.000000196 29 6 0.000000154 0.000000084 0.000000445 30 6 0.000000714 -0.000001397 -0.000000281 31 6 0.000000922 -0.000001131 -0.000000080 32 1 -0.000000778 0.000000864 -0.000000376 33 1 -0.000000161 0.000001025 -0.000000131 34 1 -0.000000637 0.000000134 0.000000534 35 1 -0.000001177 -0.000000202 0.000000415 36 1 -0.000000280 0.000000180 -0.000000049 37 1 0.000000713 -0.000000379 -0.000000056 38 1 0.000000861 -0.000000240 -0.000000108 39 1 0.000001034 -0.000000693 -0.000000066 40 1 0.000000359 -0.000000920 0.000000412 41 1 0.000000094 -0.000000411 0.000000257 42 1 -0.000000043 0.000000172 -0.000000595 43 1 -0.000000047 0.000000785 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004601 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002179 RMS 0.000000383 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -2.59D-11 DEPred=-3.80D-10 R= 6.82D-02 Trust test= 6.82D-02 RLast= 1.50D-03 DXMaxT set to 1.68D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00290 0.00558 0.00588 0.01118 Eigenvalues --- 0.01297 0.01428 0.01509 0.01569 0.01794 Eigenvalues --- 0.01824 0.01834 0.01903 0.02017 0.02050 Eigenvalues --- 0.02062 0.02122 0.02127 0.02133 0.02165 Eigenvalues --- 0.02167 0.02188 0.02195 0.02200 0.02255 Eigenvalues --- 0.02287 0.02351 0.02383 0.02450 0.02481 Eigenvalues --- 0.02541 0.03777 0.04581 0.05386 0.05483 Eigenvalues --- 0.05692 0.06391 0.06556 0.07276 0.07413 Eigenvalues --- 0.08068 0.08383 0.09194 0.12614 0.12904 Eigenvalues --- 0.15398 0.15673 0.15851 0.15912 0.15977 Eigenvalues --- 0.16002 0.16005 0.16011 0.16016 0.16138 Eigenvalues --- 0.16150 0.16418 0.19132 0.20961 0.22048 Eigenvalues --- 0.22958 0.23195 0.23350 0.23728 0.23909 Eigenvalues --- 0.23986 0.24626 0.24683 0.24781 0.25020 Eigenvalues --- 0.25045 0.25266 0.25729 0.25886 0.26250 Eigenvalues --- 0.26918 0.29549 0.32965 0.33679 0.34304 Eigenvalues --- 0.34412 0.34902 0.35045 0.35267 0.35295 Eigenvalues --- 0.35316 0.35386 0.35453 0.35557 0.35735 Eigenvalues --- 0.35890 0.36023 0.36328 0.38001 0.40088 Eigenvalues --- 0.40697 0.41313 0.41607 0.41910 0.42346 Eigenvalues --- 0.43805 0.44393 0.44732 0.45270 0.45702 Eigenvalues --- 0.46342 0.46452 0.46586 0.46987 0.48543 Eigenvalues --- 0.49018 0.51427 0.52194 0.52450 0.53427 Eigenvalues --- 0.53943 0.54432 0.55032 0.56670 0.58490 Eigenvalues --- 0.60102 0.66500 1.26453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.22524263D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63630 0.36370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017090 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 3.36025 0.00000 0.00000 0.00000 0.00001 3.36026 R2 3.19023 -0.00000 -0.00000 -0.00000 -0.00000 3.19022 R3 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R4 2.59229 0.00000 -0.00000 0.00000 0.00000 2.59229 R5 1.82725 -0.00000 0.00000 -0.00000 -0.00000 1.82725 R6 2.66713 0.00000 0.00000 0.00001 0.00001 2.66714 R7 2.56903 0.00000 0.00000 0.00000 0.00000 2.56903 R8 2.49446 0.00000 0.00000 -0.00000 0.00000 2.49446 R9 2.55396 0.00000 0.00000 0.00000 0.00000 2.55396 R10 2.49478 -0.00000 0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 -0.00000 -0.00000 -0.00000 -0.00000 2.54482 R12 2.71851 0.00000 0.00000 0.00000 0.00000 2.71851 R13 2.53483 0.00000 0.00000 -0.00000 0.00000 2.53484 R14 2.53129 0.00000 0.00000 0.00000 0.00000 2.53129 R15 2.19747 0.00000 -0.00000 0.00000 0.00000 2.19747 R16 2.04359 0.00000 0.00000 -0.00000 0.00000 2.04359 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92699 -0.00000 0.00000 -0.00000 -0.00000 2.92698 R19 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 R20 2.06472 0.00000 0.00000 -0.00000 0.00000 2.06472 R21 2.95378 -0.00000 -0.00001 -0.00000 -0.00001 2.95376 R22 2.78763 -0.00000 0.00000 0.00000 0.00000 2.78763 R23 2.64032 -0.00000 -0.00000 -0.00000 -0.00000 2.64032 R24 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R25 2.62436 0.00000 0.00000 -0.00000 0.00000 2.62436 R26 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R27 2.64345 0.00000 -0.00000 0.00000 0.00000 2.64345 R28 2.61070 0.00000 0.00000 0.00000 0.00000 2.61070 R29 2.06004 -0.00000 0.00000 -0.00000 0.00000 2.06004 R30 2.58507 -0.00000 -0.00000 -0.00000 -0.00000 2.58507 R31 2.61351 0.00000 -0.00000 0.00000 -0.00000 2.61351 R32 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R33 2.65046 -0.00000 -0.00000 -0.00000 -0.00000 2.65045 R34 2.04500 0.00000 0.00000 0.00000 0.00000 2.04501 R35 2.77691 -0.00000 -0.00000 -0.00000 -0.00000 2.77691 R36 2.64939 -0.00000 -0.00000 -0.00000 -0.00000 2.64939 R37 2.65089 -0.00000 -0.00000 -0.00000 -0.00000 2.65089 R38 2.62050 0.00000 0.00000 0.00000 0.00000 2.62051 R39 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.64911 -0.00000 -0.00000 -0.00000 -0.00000 2.64911 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.65032 0.00000 0.00000 0.00000 0.00000 2.65033 R43 2.70204 0.00000 0.00000 -0.00000 0.00000 2.70204 R44 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R45 2.05045 -0.00000 -0.00000 -0.00000 -0.00000 2.05045 R46 2.04968 0.00000 0.00000 -0.00000 0.00000 2.04968 A1 1.55103 0.00000 -0.00000 -0.00000 -0.00000 1.55103 A2 1.90084 -0.00000 -0.00000 -0.00000 -0.00000 1.90083 A3 1.78705 -0.00000 -0.00000 -0.00000 -0.00000 1.78705 A4 1.78447 0.00000 0.00000 -0.00000 0.00000 1.78447 A5 1.91671 -0.00000 -0.00000 0.00000 -0.00000 1.91671 A6 2.10902 0.00000 0.00000 -0.00000 0.00000 2.10902 A7 2.24910 0.00000 0.00000 0.00000 0.00000 2.24911 A8 1.95611 0.00000 -0.00000 0.00000 -0.00000 1.95611 A9 2.01136 -0.00000 -0.00000 0.00000 -0.00000 2.01136 A10 2.15077 0.00000 -0.00000 -0.00000 -0.00000 2.15077 A11 2.12101 0.00000 0.00000 -0.00000 0.00000 2.12102 A12 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A13 2.21936 0.00000 0.00000 0.00000 0.00000 2.21936 A14 2.13877 -0.00000 -0.00000 -0.00000 -0.00000 2.13876 A15 1.93081 0.00000 0.00000 -0.00000 0.00000 1.93081 A16 1.88049 -0.00000 -0.00000 -0.00000 -0.00001 1.88049 A17 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A18 1.92854 0.00000 -0.00000 0.00000 0.00000 1.92854 A19 1.88931 -0.00000 0.00000 -0.00000 0.00000 1.88931 A20 1.91747 -0.00000 -0.00000 -0.00000 -0.00000 1.91747 A21 1.82852 -0.00000 -0.00000 -0.00000 -0.00000 1.82851 A22 1.95349 -0.00000 -0.00000 0.00000 -0.00000 1.95349 A23 1.96026 0.00000 -0.00000 -0.00000 -0.00000 1.96026 A24 1.90570 0.00000 0.00000 0.00000 0.00001 1.90571 A25 1.94711 0.00000 -0.00000 0.00001 0.00000 1.94711 A26 1.86949 -0.00000 0.00001 -0.00001 -0.00000 1.86949 A27 2.08514 0.00000 0.00000 0.00000 0.00001 2.08515 A28 2.12376 0.00000 -0.00000 -0.00000 -0.00000 2.12375 A29 2.06942 -0.00000 -0.00000 -0.00000 -0.00001 2.06941 A30 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A31 2.13281 -0.00000 -0.00000 -0.00000 -0.00000 2.13280 A32 2.07284 -0.00000 -0.00000 -0.00000 -0.00000 2.07284 A33 2.06716 0.00000 -0.00000 0.00000 -0.00000 2.06716 A34 2.09112 0.00000 0.00000 0.00000 0.00000 2.09113 A35 2.12384 -0.00000 -0.00000 -0.00000 -0.00000 2.12384 A36 2.06820 0.00000 -0.00000 0.00000 0.00000 2.06820 A37 2.06723 -0.00000 -0.00000 -0.00000 -0.00000 2.06723 A38 2.14658 0.00000 0.00000 0.00000 0.00000 2.14658 A39 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A40 2.05565 -0.00000 -0.00000 -0.00000 -0.00000 2.05565 A41 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A42 2.12842 0.00000 0.00000 0.00000 0.00000 2.12842 A43 2.22259 0.00000 0.00000 0.00000 0.00000 2.22259 A44 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 -0.00000 -0.00000 0.00000 -0.00000 2.01299 A46 1.96756 -0.00000 0.00000 -0.00000 -0.00000 1.96756 A47 2.19511 0.00000 -0.00000 -0.00000 -0.00000 2.19510 A48 2.11912 0.00000 0.00000 0.00000 0.00000 2.11913 A49 1.95000 0.00000 -0.00000 0.00000 0.00000 1.95000 A50 2.10202 -0.00000 0.00001 -0.00000 0.00001 2.10202 A51 2.23105 -0.00000 -0.00001 -0.00000 -0.00001 2.23105 A52 2.00000 -0.00000 0.00000 -0.00000 0.00000 2.00000 A53 2.09664 0.00000 0.00000 0.00000 0.00000 2.09664 A54 2.18646 -0.00000 -0.00000 -0.00000 -0.00001 2.18645 A55 2.12166 -0.00000 -0.00000 0.00000 -0.00000 2.12165 A56 2.07935 -0.00000 0.00000 -0.00000 0.00000 2.07935 A57 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A58 2.10434 -0.00000 -0.00000 -0.00000 -0.00000 2.10434 A59 2.10719 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A60 2.07160 0.00000 0.00001 0.00000 0.00001 2.07160 A61 2.08803 -0.00000 -0.00000 -0.00000 -0.00000 2.08803 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A64 2.09929 0.00000 0.00000 0.00000 0.00000 2.09930 A65 2.09105 -0.00000 -0.00000 -0.00000 -0.00000 2.09105 A66 2.09284 0.00000 -0.00000 0.00000 -0.00000 2.09284 A67 2.08745 -0.00000 -0.00000 -0.00000 -0.00000 2.08745 A68 2.09291 0.00000 -0.00000 0.00000 0.00000 2.09291 A69 2.10282 0.00000 0.00000 0.00000 0.00000 2.10282 A70 2.10506 0.00000 -0.00000 0.00000 -0.00000 2.10506 A71 2.07833 -0.00000 0.00000 -0.00000 0.00000 2.07833 A72 2.09979 -0.00000 0.00000 -0.00000 0.00000 2.09979 A73 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 A74 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D1 -0.00725 0.00000 -0.00000 0.00000 -0.00000 -0.00725 D2 3.07785 0.00000 -0.00001 0.00000 -0.00000 3.07784 D3 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D4 3.12665 -0.00000 -0.00002 -0.00000 -0.00002 3.12663 D5 -2.87952 0.00000 -0.00002 0.00001 -0.00001 -2.87952 D6 -0.81658 0.00000 -0.00001 0.00001 -0.00000 -0.81658 D7 1.28720 0.00000 -0.00001 0.00000 -0.00001 1.28720 D8 0.00369 0.00000 0.00000 0.00000 0.00001 0.00370 D9 3.13641 -0.00000 -0.00000 0.00000 0.00000 3.13641 D10 -0.01130 -0.00000 -0.00000 -0.00000 -0.00000 -0.01131 D11 3.12982 -0.00000 -0.00000 -0.00000 -0.00001 3.12981 D12 -0.01207 0.00000 0.00000 0.00001 0.00001 -0.01206 D13 -3.02689 0.00000 -0.00000 -0.00001 -0.00001 -3.02690 D14 0.00517 -0.00000 -0.00000 -0.00001 -0.00001 0.00516 D15 -3.12772 -0.00000 -0.00000 -0.00000 -0.00000 -3.12772 D16 0.01550 -0.00000 -0.00000 -0.00000 -0.00000 0.01550 D17 -3.12564 -0.00000 0.00000 -0.00000 -0.00000 -3.12564 D18 3.01722 0.00000 0.00001 0.00001 0.00002 3.01724 D19 -0.12393 0.00000 0.00001 0.00001 0.00002 -0.12391 D20 1.75009 0.00000 0.00001 0.00001 0.00002 1.75011 D21 -0.35972 -0.00000 0.00001 0.00001 0.00002 -0.35969 D22 -2.44822 0.00000 0.00002 0.00001 0.00003 -2.44819 D23 -1.23814 0.00000 0.00000 -0.00000 -0.00000 -1.23814 D24 2.93523 -0.00000 0.00000 -0.00000 -0.00000 2.93523 D25 0.84673 0.00000 0.00001 -0.00000 0.00000 0.84673 D26 0.01244 -0.00000 0.00000 -0.00000 0.00000 0.01244 D27 -3.07545 0.00000 0.00001 -0.00000 0.00001 -3.07544 D28 -0.01245 -0.00000 -0.00001 -0.00000 -0.00001 -0.01246 D29 -3.14045 -0.00000 0.00001 0.00000 0.00001 -3.14044 D30 1.20773 0.00000 0.00000 -0.00000 0.00000 1.20773 D31 -0.88738 0.00000 0.00001 -0.00000 0.00000 -0.88738 D32 -2.95035 0.00000 -0.00000 0.00000 -0.00000 -2.95035 D33 -2.99444 -0.00000 0.00000 -0.00000 -0.00000 -2.99444 D34 1.19364 0.00000 0.00000 -0.00000 -0.00000 1.19364 D35 -0.86933 -0.00000 -0.00000 -0.00000 -0.00001 -0.86933 D36 -0.89401 -0.00000 0.00000 -0.00000 -0.00000 -0.89401 D37 -2.98912 -0.00000 0.00000 -0.00000 -0.00000 -2.98913 D38 1.23110 -0.00000 -0.00000 -0.00000 -0.00001 1.23109 D39 -0.08429 0.00000 -0.00000 0.00001 0.00001 -0.08428 D40 -3.11845 0.00000 -0.00001 0.00001 0.00000 -3.11844 D41 1.93211 -0.00000 -0.00001 0.00001 0.00001 1.93211 D42 -1.10205 -0.00000 -0.00001 0.00001 0.00000 -1.10205 D43 -2.24010 0.00000 -0.00000 0.00002 0.00002 -2.24009 D44 1.00893 0.00000 -0.00001 0.00001 0.00001 1.00894 D45 0.13401 0.00000 0.00003 -0.00001 0.00003 0.13403 D46 -3.00957 0.00000 0.00002 -0.00000 0.00002 -3.00955 D47 -1.91300 0.00000 0.00004 -0.00001 0.00003 -1.91297 D48 1.22660 0.00000 0.00003 -0.00000 0.00003 1.22663 D49 2.28564 -0.00000 0.00003 -0.00001 0.00002 2.28566 D50 -0.85794 -0.00000 0.00002 -0.00001 0.00002 -0.85792 D51 -3.06399 -0.00000 -0.00000 -0.00000 -0.00001 -3.06400 D52 0.00989 0.00000 0.00000 0.00000 0.00001 0.00989 D53 -0.02649 0.00000 -0.00000 0.00000 -0.00000 -0.02649 D54 3.04739 0.00000 0.00001 0.00001 0.00001 3.04740 D55 0.02297 -0.00000 0.00001 -0.00000 0.00001 0.02298 D56 3.11061 0.00000 0.00001 0.00001 0.00001 3.11063 D57 -3.01212 -0.00000 0.00000 -0.00001 -0.00000 -3.01212 D58 0.07552 0.00000 0.00001 0.00000 0.00001 0.07553 D59 3.13736 0.00000 -0.00000 0.00000 -0.00000 3.13736 D60 -0.05392 -0.00000 -0.00000 -0.00000 -0.00001 -0.05393 D61 0.06113 -0.00000 -0.00001 -0.00001 -0.00002 0.06111 D62 -3.13015 -0.00000 -0.00001 -0.00001 -0.00002 -3.13017 D63 -3.10520 -0.00000 0.00000 0.00000 0.00000 -3.10520 D64 0.08696 0.00000 0.00000 0.00000 0.00001 0.08697 D65 0.08675 0.00000 0.00000 0.00000 0.00001 0.08676 D66 -3.00427 0.00000 0.00001 0.00001 0.00001 -3.00426 D67 -0.03786 0.00000 0.00000 -0.00000 -0.00000 -0.03786 D68 3.05072 -0.00000 -0.00000 -0.00000 -0.00001 3.05071 D69 3.04351 0.00000 -0.00000 0.00001 0.00000 3.04351 D70 -0.04285 -0.00000 -0.00000 -0.00000 -0.00001 -0.04286 D71 0.06879 0.00000 -0.00001 0.00000 -0.00000 0.06879 D72 -3.13386 -0.00000 -0.00001 0.00001 -0.00001 -3.13387 D73 -3.07085 0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.00969 0.00000 -0.00000 0.00000 -0.00000 0.00968 D75 0.00681 0.00000 0.00000 0.00000 0.00001 0.00682 D76 3.13401 0.00000 -0.00001 0.00000 -0.00001 3.13400 D77 -3.11814 -0.00000 0.00003 0.00000 0.00003 -3.11812 D78 0.00905 -0.00000 0.00001 -0.00000 0.00001 0.00906 D79 -2.99551 0.00000 0.00026 0.00000 0.00026 -2.99525 D80 0.14376 0.00000 0.00026 0.00000 0.00026 0.14402 D81 0.16122 0.00000 0.00028 0.00000 0.00028 0.16150 D82 -2.98269 0.00000 0.00027 0.00000 0.00028 -2.98242 D83 -3.13922 -0.00000 0.00000 0.00000 0.00001 -3.13921 D84 0.01438 0.00000 0.00002 0.00000 0.00003 0.01441 D85 0.00470 0.00000 0.00001 0.00000 0.00001 0.00471 D86 -3.12489 0.00000 0.00003 0.00000 0.00003 -3.12486 D87 3.13949 -0.00000 -0.00001 -0.00000 -0.00001 3.13948 D88 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D89 -0.00437 -0.00000 -0.00001 -0.00000 -0.00001 -0.00438 D90 3.13912 0.00000 -0.00000 0.00000 -0.00000 3.13912 D91 -0.00181 0.00000 -0.00000 0.00000 -0.00000 -0.00181 D92 -3.13928 0.00000 0.00001 0.00000 0.00001 -3.13928 D93 3.12802 -0.00000 -0.00002 -0.00000 -0.00002 3.12800 D94 -0.00945 -0.00000 -0.00001 -0.00000 -0.00001 -0.00947 D95 -0.00146 -0.00000 -0.00000 -0.00000 -0.00001 -0.00146 D96 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D97 3.13603 -0.00000 -0.00001 -0.00000 -0.00001 3.13602 D98 -0.00365 -0.00000 -0.00001 -0.00000 -0.00001 -0.00366 D99 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00179 D100 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D101 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D102 -0.00168 0.00000 -0.00000 0.00000 -0.00000 -0.00168 D103 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D104 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D105 -3.13887 0.00000 0.00001 0.00000 0.00001 -3.13887 D106 0.00080 -0.00000 0.00000 -0.00000 0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001048 0.000006 NO RMS Displacement 0.000171 0.000004 NO Predicted change in Energy=-1.656764D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183402 5.330484 7.762778 2 9 0 -0.085444 7.402280 1.271819 3 9 0 2.977785 10.137400 4.855348 4 8 0 2.686779 5.905090 5.076838 5 1 0 1.737237 5.731736 5.019509 6 7 0 4.841376 6.199058 1.554291 7 7 0 4.816769 8.211969 2.588403 8 7 0 4.679067 7.212175 3.487290 9 7 0 1.868452 7.711923 8.779724 10 7 0 -0.065134 9.160828 15.984446 11 6 0 4.913713 7.552504 1.448846 12 6 0 4.684553 6.024137 2.853230 13 6 0 4.398434 7.496500 4.869280 14 6 0 2.892474 7.298143 5.172278 15 6 0 2.048342 8.086309 4.118995 16 6 0 1.300381 7.382496 3.171705 17 6 0 0.629422 8.091610 2.183978 18 6 0 0.632439 9.490115 2.152835 19 6 0 1.408726 10.168272 3.072663 20 6 0 2.117843 9.476101 4.015723 21 6 0 2.532538 7.827720 6.501213 22 6 0 2.184421 7.103451 7.626807 23 6 0 1.763794 5.489005 9.390292 24 6 0 1.641521 6.834694 9.766252 25 6 0 1.279410 7.311332 11.108286 26 6 0 1.204672 6.437400 12.202019 27 6 0 0.858134 6.908988 13.459193 28 6 0 0.582616 8.272003 13.636561 29 6 0 0.658130 9.155957 12.550326 30 6 0 1.005025 8.673846 11.298242 31 6 0 0.225464 8.762353 14.931358 32 1 0 5.049352 8.067174 0.507470 33 1 0 4.572600 5.086257 3.376132 34 1 0 1.275551 6.299587 3.144247 35 1 0 -0.014714 9.994880 1.435352 36 1 0 2.538621 8.905151 6.626073 37 1 0 1.608889 4.611579 10.004474 38 1 0 1.427239 5.381938 12.084650 39 1 0 0.803074 6.231070 14.304419 40 1 0 0.443861 10.209844 12.694384 41 1 0 1.066174 9.347151 10.450081 42 1 0 4.693545 8.525420 5.062591 43 1 0 4.968468 6.820071 5.510595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181404 0.000000 3 F 5.673679 5.450315 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808130 4.489774 4.579932 0.966937 0.000000 6 N 6.809153 5.079477 5.466304 4.139691 4.675661 7 N 6.481646 5.140106 3.496882 4.006353 4.641697 8 N 5.296122 5.257853 3.650052 2.864324 3.632321 9 N 2.608568 7.764163 4.744922 4.200675 4.251773 10 N 9.344692 14.817365 11.578854 11.711053 11.629147 11 C 7.228950 5.004546 4.694013 4.564596 5.114179 12 C 5.553429 5.210855 4.882670 2.991606 3.669460 13 C 4.239143 5.749414 2.998797 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570555 3.623168 2.369189 2.466330 2.540024 16 C 5.105726 2.351695 3.638383 2.781072 2.515996 17 C 6.415737 1.348422 4.103204 4.169200 3.851817 18 C 7.153984 2.377100 3.636372 5.061869 4.854258 19 C 6.782441 3.623023 2.375051 4.881072 4.856025 20 C 5.588458 4.084632 1.371782 3.768524 3.895217 21 C 2.819509 5.863565 2.870843 2.397737 2.687210 22 C 1.778174 6.754810 4.185124 2.861953 2.979862 23 C 1.688194 8.543413 6.606592 4.430678 4.377598 24 C 2.563238 8.686769 6.067162 4.893601 4.874141 25 C 3.991664 9.931122 7.068972 6.351107 6.306974 26 C 4.678679 11.048288 8.414720 7.297136 7.236715 27 C 6.057818 12.233796 9.430891 8.638034 8.566622 28 C 6.761388 12.413282 9.291192 9.126808 9.057576 29 C 6.315165 11.438226 8.096710 8.398605 8.342839 30 C 5.006610 10.165390 6.895263 7.014283 6.972419 31 C 8.185339 13.730603 10.535274 10.551473 10.474485 32 H 8.266960 5.233779 5.242258 5.579918 6.064888 33 H 5.001058 5.611548 5.499596 2.668185 3.340152 34 H 4.805641 2.564026 4.533682 2.425304 2.013012 35 H 8.162391 2.598715 4.546618 6.106133 5.838656 36 H 3.767828 6.149177 2.201538 3.379711 3.646070 37 H 2.423239 9.322985 7.676072 5.207361 5.110881 38 H 4.387825 11.103482 8.790985 7.139296 7.080584 39 H 6.746067 13.115253 10.453407 9.423526 9.345135 40 H 7.152265 11.774446 8.238720 9.032640 8.979419 41 H 4.960183 9.452473 5.964880 6.583759 6.558404 42 H 4.878468 6.202430 2.363315 3.300522 4.067712 43 H 3.879149 6.621799 3.923880 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188431 1.351498 0.000000 9 N 7.958261 6.875687 6.013249 0.000000 10 N 15.526599 14.289411 13.508649 7.599085 0.000000 11 C 1.359472 1.320183 2.079936 7.939824 15.448601 12 C 1.320012 2.207765 1.346661 6.775130 14.311785 13 C 3.587297 2.426787 1.438573 4.662488 12.092987 14 C 4.253944 3.348791 2.457334 3.772731 11.363098 15 C 4.235618 3.165864 2.843216 4.679201 12.100012 16 C 4.068808 3.659679 3.397665 5.646336 13.007437 17 C 4.660344 4.208553 4.344151 6.721847 13.859241 18 C 5.376287 4.396817 4.831665 6.971754 13.853104 19 C 5.462893 3.959342 4.427816 6.230212 13.034621 20 C 4.920903 3.304463 3.458970 5.086277 12.170255 21 C 5.696957 4.547026 3.751029 2.376137 9.922538 22 C 6.689752 5.791682 4.834324 1.341377 8.896259 23 C 8.448585 7.937309 6.805407 2.307620 7.765960 24 C 8.836255 7.968726 6.985309 1.339503 6.854889 25 C 10.256879 9.268897 8.345482 2.435086 5.385664 26 C 11.254179 10.421994 9.413725 3.711754 4.830758 27 C 12.573659 11.642277 10.683179 4.854161 3.507151 28 C 12.977495 11.831882 10.995993 5.055287 2.592712 29 C 12.130770 10.836295 10.103705 4.215158 3.509460 30 C 10.760424 9.518614 8.754772 2.830854 4.831449 31 C 14.381343 13.180726 12.377574 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336793 33 H 2.151667 3.232678 2.131482 6.588273 14.038528 34 H 3.905531 4.062806 3.540398 5.839934 13.223269 35 H 6.164740 5.277455 5.829706 7.918207 14.573068 36 H 6.192624 4.687562 4.159284 2.551692 9.717204 37 H 9.185568 8.845983 7.659164 3.343579 7.697928 38 H 11.100111 10.472664 9.372233 4.067682 5.631660 39 H 13.374403 12.541879 11.532396 5.818093 3.487085 40 H 12.630368 11.191276 10.568518 4.857327 3.490561 41 H 10.163548 8.784166 8.129673 2.471379 5.651881 42 H 4.212123 2.497006 2.050950 4.739198 11.930452 43 H 4.006762 3.240308 2.081169 4.592680 11.854023 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195720 1.548893 0.000000 15 C 3.952847 3.578313 2.536481 1.563064 0.000000 16 C 4.006659 3.660490 3.534500 2.558158 1.397196 17 C 4.380206 4.600699 4.665882 3.831571 2.399511 18 C 4.751763 5.378029 5.053345 4.362286 2.800222 19 C 4.665186 5.287065 4.393694 3.853250 2.416297 20 C 4.255112 4.455945 3.138227 2.584796 1.395356 21 C 5.592151 4.603463 2.500897 1.475152 2.444643 22 C 6.768891 5.495691 3.558132 2.562022 3.645445 23 C 8.789003 7.179859 5.604544 4.726366 5.883326 24 C 8.966701 7.596507 5.658524 4.783750 5.798582 25 C 10.323327 9.022074 6.977664 6.151287 7.074039 26 C 11.429400 9.983998 8.067892 7.280578 8.292524 27 C 12.692922 11.309770 9.309431 8.541835 9.489045 28 C 12.954400 11.754106 9.593075 8.827680 9.631557 29 C 11.996829 10.956918 8.702996 7.929650 8.611863 30 C 10.655789 9.585307 7.364301 6.556100 7.278413 31 C 14.325555 13.162920 10.966379 10.222352 10.985768 32 H 1.081421 3.132039 4.446880 5.196534 4.695694 33 H 3.148517 1.079619 2.840615 3.307779 3.990493 34 H 4.204808 3.432471 3.763076 2.779292 2.177089 35 H 5.500435 6.313501 6.124511 5.448738 3.885972 36 H 5.854434 5.209570 2.920535 2.195724 2.682595 37 H 9.631701 7.911720 6.517251 5.675855 6.848776 38 H 11.401192 9.810282 8.084611 7.321177 8.435108 39 H 13.561316 12.092908 10.175941 9.428692 10.427629 40 H 12.389639 11.504430 9.177861 8.429459 8.978922 41 H 9.952213 9.046947 6.758270 5.948866 6.529704 42 H 3.748892 3.337331 1.087721 2.182222 2.842585 43 H 4.127621 2.788495 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789641 2.389478 1.381522 0.000000 20 C 2.400790 2.736330 2.382641 1.367959 0.000000 21 C 3.577997 4.725464 5.028154 4.300709 3.011111 22 C 4.550531 5.746205 6.170023 5.543921 4.321322 23 C 6.516969 7.745406 8.346833 7.869819 6.701363 24 C 6.626049 7.752101 8.126108 7.481382 6.346061 25 C 7.936927 8.981903 9.239360 8.529365 7.462817 26 C 9.080140 10.169979 10.518205 9.864390 8.779694 27 C 10.307871 11.339373 11.599435 10.899821 9.866917 28 C 10.527090 11.454099 11.548257 10.764489 9.816684 29 C 9.566409 10.420885 10.402891 9.561081 8.664450 30 C 8.233798 9.140563 9.189319 8.369972 7.410604 31 C 11.889024 12.771405 12.805698 12.000223 11.101424 32 H 4.649916 4.727267 4.923526 4.924326 4.784001 33 H 4.002740 5.099218 6.034509 5.994086 5.070072 34 H 1.083542 2.133295 3.402347 3.871639 3.399878 35 H 3.401315 2.144245 1.090126 2.176473 3.387513 36 H 3.972955 4.902968 4.897507 3.936859 2.704988 37 H 7.379695 8.615691 9.295258 8.886333 7.732253 38 H 9.135585 10.295734 10.777281 10.204178 9.074507 39 H 11.203143 12.263640 12.582189 11.917244 10.868123 40 H 9.970403 10.723338 10.567773 9.670067 8.869032 41 H 7.542512 8.372312 8.309805 7.430874 6.521012 42 H 4.049110 4.999170 5.088212 4.177177 2.938361 43 H 4.386524 5.613422 6.099577 5.461294 4.173152 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223555 1.402560 0.000000 25 C 4.802301 3.603186 2.550883 1.469477 0.000000 26 C 6.016262 4.726108 3.019583 2.506320 1.401997 27 C 7.215343 5.984445 4.403695 3.775848 2.422008 28 C 7.410315 6.328383 5.212587 4.262209 2.792953 29 C 6.470655 5.548278 4.965365 3.755847 2.422419 30 C 5.104969 4.163718 3.789356 2.476813 1.402789 31 C 8.789964 7.742476 6.616999 5.692047 4.222813 32 H 6.505125 7.734439 9.815618 9.942704 11.276570 33 H 4.630724 5.276430 6.649941 7.244438 8.693805 34 H 3.896721 4.643876 6.317317 6.653662 8.028048 35 H 6.070257 7.178486 9.313810 9.062769 10.121355 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844536 3.491986 1.082170 2.236080 2.935238 38 H 6.195022 4.838315 2.717407 2.744337 2.167418 39 H 8.150481 6.874566 5.061846 4.654279 3.407217 40 H 6.956467 6.193509 5.911477 4.626011 3.408111 41 H 4.477996 3.775651 4.061418 2.666663 2.150177 42 H 2.688191 3.859133 6.044191 5.856435 7.048457 43 H 2.816104 3.508501 5.205163 5.401797 6.721951 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794741 2.432059 1.402492 0.000000 30 C 2.420406 2.793924 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417737 13.662168 13.869632 12.864628 11.539730 33 H 9.542788 10.898978 11.460600 10.772714 9.399905 34 H 9.059098 10.341360 10.698562 9.849588 8.496936 35 H 11.404547 12.444169 12.336717 11.166877 10.003079 36 H 6.241826 7.314385 7.305735 6.220605 4.922863 37 H 2.885519 4.216255 5.257756 5.294968 4.305869 38 H 1.085040 2.131931 3.387372 3.879639 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878793 40 H 3.879766 3.413532 2.159207 1.085053 2.150210 41 H 3.399282 3.878488 3.397561 2.148042 1.084645 42 H 8.216051 9.371561 9.511935 8.529263 7.246416 43 H 7.686856 8.948909 9.347467 8.578648 7.255496 31 32 33 34 35 31 C 0.000000 32 H 15.225035 0.000000 33 H 12.881557 4.164418 0.000000 34 H 12.087343 4.931382 3.520863 0.000000 35 H 13.554297 5.497434 6.993186 4.270866 0.000000 36 H 8.622577 6.666579 5.411390 4.528512 5.886477 37 H 6.589156 10.675720 7.276250 7.072708 10.249189 38 H 4.579870 12.424221 9.263855 8.988654 11.694700 39 H 2.670970 14.551905 11.616685 11.170379 13.433090 40 H 2.673384 13.203122 11.407341 10.353112 11.270416 41 H 4.596805 10.787009 8.971677 7.918756 9.102374 42 H 10.835702 4.591918 3.832312 4.507445 6.122407 43 H 10.724706 5.156846 2.778264 4.416802 7.177682 36 37 38 39 40 36 H 0.000000 37 H 5.541909 0.000000 38 H 6.591226 2.225665 0.000000 39 H 8.313833 4.664935 2.457230 0.000000 40 H 6.550926 6.319294 4.964623 4.307190 0.000000 41 H 4.121469 4.787353 4.304079 4.963376 2.483627 42 H 2.689306 7.018224 8.358202 10.286456 8.896142 43 H 3.390577 6.029856 7.604389 9.748270 9.141633 41 42 43 41 H 0.000000 42 H 6.546610 0.000000 43 H 6.783256 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396530 0.0578459 0.0550162 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4997524971 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4549536284 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= -0.000231 0.000134 -0.000073 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 92. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3276 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 92. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2494 1707. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 A.U. after 6 cycles NFock= 6 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 0.000000371 -0.000000282 -0.000000129 2 9 -0.000000591 0.000000195 0.000000302 3 9 -0.000000341 0.000000479 0.000000379 4 8 -0.000000279 0.000000106 -0.000000120 5 1 0.000000305 0.000000141 -0.000000190 6 7 -0.000000357 0.000000689 -0.000000292 7 7 -0.000000472 0.000000588 -0.000000461 8 7 -0.000000146 0.000000685 0.000000103 9 7 0.000000142 -0.000000193 0.000000191 10 7 0.000000767 -0.000001014 0.000000516 11 6 -0.000000657 0.000001094 -0.000000399 12 6 -0.000000373 0.000000597 -0.000000754 13 6 -0.000000234 0.000000479 -0.000000486 14 6 -0.000000248 0.000000263 0.000000399 15 6 -0.000000352 0.000000705 -0.000000081 16 6 -0.000000304 0.000000334 0.000000064 17 6 -0.000000747 -0.000000140 -0.000000071 18 6 -0.000000822 0.000000298 0.000000338 19 6 -0.000000495 0.000000299 0.000000576 20 6 -0.000000966 -0.000000208 -0.000000097 21 6 -0.000000009 0.000000028 -0.000000255 22 6 0.000000188 -0.000000010 -0.000000179 23 6 0.000000565 -0.000000094 -0.000000120 24 6 0.000000401 -0.000000296 0.000000006 25 6 0.000000451 -0.000000505 0.000000135 26 6 0.000000790 -0.000000602 -0.000000192 27 6 0.000000790 -0.000000820 0.000000233 28 6 0.000000671 -0.000000796 0.000000249 29 6 0.000000392 -0.000000525 0.000000173 30 6 0.000000391 -0.000000692 0.000000180 31 6 0.000000710 -0.000000992 0.000000247 32 1 -0.000000770 0.000000926 -0.000000272 33 1 0.000000003 0.000000709 -0.000000405 34 1 -0.000000279 0.000000193 0.000000064 35 1 -0.000000933 0.000000110 0.000000380 36 1 -0.000000200 0.000000061 0.000000045 37 1 0.000000741 -0.000000330 -0.000000233 38 1 0.000000855 -0.000000465 -0.000000065 39 1 0.000000994 -0.000000776 0.000000033 40 1 0.000000298 -0.000000750 0.000000436 41 1 0.000000149 -0.000000458 0.000000287 42 1 -0.000000310 0.000000448 -0.000000240 43 1 -0.000000090 0.000000521 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001094 RMS 0.000000473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000076 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 28 DE= -1.56D-10 DEPred=-1.66D-10 R= 9.39D-01 Trust test= 9.39D-01 RLast= 5.49D-04 DXMaxT set to 1.68D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00246 0.00561 0.00676 0.01111 Eigenvalues --- 0.01308 0.01455 0.01540 0.01570 0.01794 Eigenvalues --- 0.01824 0.01839 0.01962 0.02019 0.02052 Eigenvalues --- 0.02062 0.02123 0.02127 0.02132 0.02165 Eigenvalues --- 0.02168 0.02185 0.02195 0.02200 0.02253 Eigenvalues --- 0.02285 0.02358 0.02387 0.02455 0.02488 Eigenvalues --- 0.02538 0.03826 0.04612 0.05388 0.05490 Eigenvalues --- 0.05712 0.06414 0.06554 0.07239 0.07381 Eigenvalues --- 0.08081 0.08383 0.09253 0.12603 0.12774 Eigenvalues --- 0.15252 0.15680 0.15839 0.15884 0.15989 Eigenvalues --- 0.16000 0.16003 0.16007 0.16019 0.16128 Eigenvalues --- 0.16161 0.16446 0.19231 0.21085 0.22049 Eigenvalues --- 0.22965 0.23244 0.23372 0.23728 0.23849 Eigenvalues --- 0.23998 0.24628 0.24716 0.24791 0.24991 Eigenvalues --- 0.25082 0.25279 0.25775 0.25878 0.26018 Eigenvalues --- 0.27004 0.29580 0.33128 0.33704 0.34378 Eigenvalues --- 0.34420 0.34901 0.35059 0.35261 0.35296 Eigenvalues --- 0.35315 0.35387 0.35438 0.35563 0.35740 Eigenvalues --- 0.35898 0.36035 0.36343 0.38210 0.39734 Eigenvalues --- 0.40756 0.41349 0.41521 0.41885 0.42348 Eigenvalues --- 0.43828 0.44026 0.44726 0.45296 0.45558 Eigenvalues --- 0.46220 0.46407 0.46647 0.46873 0.48523 Eigenvalues --- 0.49003 0.51368 0.52197 0.52408 0.53250 Eigenvalues --- 0.53789 0.54261 0.54886 0.56644 0.57562 Eigenvalues --- 0.60138 0.66848 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.62190189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.37182803D-04 Quartic linear search produced a step of 0.07713. Iteration 1 RMS(Cart)= 0.00003454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 0.00000 0.00000 0.00000 0.00000 3.36026 R2 3.19022 -0.00000 -0.00000 0.00000 0.00000 3.19022 R3 2.54815 -0.00000 -0.00000 -0.00000 -0.00000 2.54815 R4 2.59229 0.00000 0.00000 0.00000 0.00000 2.59229 R5 1.82725 -0.00000 -0.00000 -0.00000 -0.00000 1.82725 R6 2.66714 0.00000 0.00000 -0.00000 0.00000 2.66714 R7 2.56903 0.00000 0.00000 0.00000 0.00000 2.56903 R8 2.49446 -0.00000 0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 0.00000 0.00000 0.00000 0.00000 2.55396 R10 2.49478 -0.00000 -0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 0.00000 -0.00000 0.00000 0.00000 2.54482 R12 2.71851 0.00000 0.00000 -0.00000 0.00000 2.71851 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.53129 0.00000 0.00000 -0.00000 -0.00000 2.53129 R15 2.19747 0.00000 0.00000 0.00000 0.00000 2.19747 R16 2.04359 -0.00000 0.00000 -0.00000 -0.00000 2.04359 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92698 0.00000 -0.00000 0.00000 0.00000 2.92698 R19 2.05549 -0.00000 -0.00000 0.00000 -0.00000 2.05549 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95376 0.00000 -0.00000 0.00000 0.00000 2.95376 R22 2.78763 -0.00000 0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 0.00000 -0.00000 0.00000 0.00000 2.64032 R24 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R25 2.62436 -0.00000 0.00000 0.00000 0.00000 2.62436 R26 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R27 2.64345 0.00000 0.00000 0.00000 0.00000 2.64345 R28 2.61070 0.00000 0.00000 0.00000 0.00000 2.61070 R29 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R30 2.58507 -0.00000 -0.00000 0.00000 -0.00000 2.58507 R31 2.61351 0.00000 -0.00000 -0.00000 -0.00000 2.61351 R32 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R33 2.65045 -0.00000 -0.00000 -0.00000 -0.00000 2.65045 R34 2.04501 -0.00000 0.00000 -0.00000 0.00000 2.04501 R35 2.77691 -0.00000 -0.00000 -0.00000 -0.00000 2.77691 R36 2.64939 -0.00000 -0.00000 -0.00000 -0.00000 2.64939 R37 2.65089 -0.00000 -0.00000 -0.00000 -0.00000 2.65089 R38 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R39 2.05043 -0.00000 -0.00000 -0.00000 -0.00000 2.05043 R40 2.64911 0.00000 -0.00000 0.00000 0.00000 2.64911 R41 2.05017 -0.00000 -0.00000 0.00000 -0.00000 2.05017 R42 2.65033 0.00000 0.00000 0.00000 0.00000 2.65033 R43 2.70204 0.00000 0.00000 0.00000 0.00000 2.70204 R44 2.61881 0.00000 0.00000 -0.00000 0.00000 2.61881 R45 2.05045 -0.00000 -0.00000 0.00000 -0.00000 2.05045 R46 2.04968 -0.00000 0.00000 -0.00000 0.00000 2.04968 A1 1.55103 -0.00000 -0.00000 -0.00000 -0.00000 1.55103 A2 1.90083 0.00000 -0.00000 0.00000 -0.00000 1.90083 A3 1.78705 0.00000 -0.00000 0.00000 0.00000 1.78705 A4 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A5 1.91671 -0.00000 -0.00000 -0.00000 -0.00000 1.91671 A6 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A7 2.24911 0.00000 0.00000 -0.00000 0.00000 2.24911 A8 1.95611 0.00000 -0.00000 -0.00000 -0.00000 1.95611 A9 2.01136 -0.00000 -0.00000 -0.00000 -0.00000 2.01136 A10 2.15077 0.00000 -0.00000 0.00000 0.00000 2.15077 A11 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A12 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A13 2.21936 0.00000 0.00000 0.00000 0.00000 2.21936 A14 2.13876 -0.00000 -0.00000 -0.00000 -0.00000 2.13876 A15 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A16 1.88049 -0.00000 -0.00000 0.00000 -0.00000 1.88049 A17 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.88931 -0.00000 0.00000 -0.00000 -0.00000 1.88931 A20 1.91747 0.00000 -0.00000 -0.00000 -0.00000 1.91747 A21 1.82851 0.00000 -0.00000 0.00000 0.00000 1.82851 A22 1.95349 0.00000 -0.00000 0.00000 0.00000 1.95349 A23 1.96026 -0.00000 -0.00000 -0.00000 -0.00000 1.96026 A24 1.90571 -0.00000 0.00000 -0.00000 -0.00000 1.90570 A25 1.94711 0.00000 0.00000 -0.00000 -0.00000 1.94711 A26 1.86949 0.00000 -0.00000 0.00000 0.00000 1.86949 A27 2.08515 -0.00000 0.00000 -0.00000 -0.00000 2.08515 A28 2.12375 0.00000 -0.00000 0.00000 0.00000 2.12375 A29 2.06941 0.00000 -0.00000 0.00000 0.00000 2.06941 A30 2.07560 0.00000 0.00000 -0.00000 0.00000 2.07560 A31 2.13280 -0.00000 -0.00000 -0.00000 -0.00000 2.13280 A32 2.07284 -0.00000 -0.00000 0.00000 0.00000 2.07284 A33 2.06716 0.00000 -0.00000 0.00000 0.00000 2.06716 A34 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A35 2.12384 -0.00000 -0.00000 -0.00000 -0.00000 2.12384 A36 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A37 2.06723 -0.00000 -0.00000 -0.00000 -0.00000 2.06723 A38 2.14658 0.00000 0.00000 0.00000 0.00000 2.14658 A39 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A40 2.05565 0.00000 -0.00000 0.00000 -0.00000 2.05565 A41 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A42 2.12842 0.00000 0.00000 -0.00000 0.00000 2.12842 A43 2.22259 0.00000 0.00000 -0.00000 -0.00000 2.22259 A44 2.04760 -0.00000 -0.00000 0.00000 0.00000 2.04760 A45 2.01299 0.00000 -0.00000 0.00000 0.00000 2.01299 A46 1.96756 -0.00000 -0.00000 0.00000 0.00000 1.96756 A47 2.19510 0.00000 -0.00000 0.00000 0.00000 2.19511 A48 2.11913 0.00000 0.00000 -0.00000 -0.00000 2.11912 A49 1.95000 0.00000 0.00000 -0.00000 0.00000 1.95000 A50 2.10202 -0.00000 0.00000 0.00000 0.00000 2.10202 A51 2.23105 -0.00000 -0.00000 -0.00000 -0.00000 2.23105 A52 2.00000 -0.00000 0.00000 0.00000 0.00000 2.00000 A53 2.09664 0.00000 0.00000 0.00000 0.00000 2.09664 A54 2.18645 -0.00000 -0.00000 -0.00000 -0.00000 2.18645 A55 2.12165 0.00000 -0.00000 -0.00000 -0.00000 2.12165 A56 2.07935 -0.00000 0.00000 -0.00000 -0.00000 2.07935 A57 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A58 2.10434 0.00000 -0.00000 -0.00000 -0.00000 2.10434 A59 2.10718 0.00000 -0.00000 -0.00000 -0.00000 2.10718 A60 2.07160 -0.00000 0.00000 0.00000 0.00000 2.07160 A61 2.08803 -0.00000 -0.00000 -0.00000 -0.00000 2.08803 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.09325 -0.00000 0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A65 2.09105 -0.00000 -0.00000 -0.00000 -0.00000 2.09105 A66 2.09284 0.00000 -0.00000 0.00000 -0.00000 2.09284 A67 2.08745 -0.00000 -0.00000 -0.00000 -0.00000 2.08745 A68 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A69 2.10282 0.00000 0.00000 0.00000 0.00000 2.10282 A70 2.10506 0.00000 -0.00000 -0.00000 -0.00000 2.10506 A71 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A72 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A73 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 A74 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D1 -0.00725 -0.00000 -0.00000 -0.00000 -0.00000 -0.00726 D2 3.07784 -0.00000 -0.00000 -0.00000 -0.00000 3.07784 D3 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00029 D4 3.12663 0.00000 -0.00000 -0.00000 -0.00001 3.12662 D5 -2.87952 0.00000 -0.00000 0.00000 0.00000 -2.87952 D6 -0.81658 0.00000 -0.00000 0.00000 0.00000 -0.81658 D7 1.28720 0.00000 -0.00000 0.00000 0.00000 1.28720 D8 0.00370 0.00000 0.00000 -0.00000 0.00000 0.00370 D9 3.13641 0.00000 0.00000 0.00000 0.00000 3.13641 D10 -0.01131 -0.00000 -0.00000 -0.00000 -0.00000 -0.01131 D11 3.12981 0.00000 -0.00000 0.00000 0.00000 3.12981 D12 -0.01206 0.00000 0.00000 -0.00000 -0.00000 -0.01206 D13 -3.02690 0.00000 -0.00000 0.00000 0.00000 -3.02690 D14 0.00516 -0.00000 -0.00000 0.00000 -0.00000 0.00516 D15 -3.12772 0.00000 -0.00000 0.00000 0.00000 -3.12772 D16 0.01550 0.00000 -0.00000 0.00000 0.00000 0.01550 D17 -3.12564 -0.00000 -0.00000 -0.00000 -0.00000 -3.12565 D18 3.01724 -0.00000 0.00000 -0.00000 -0.00000 3.01724 D19 -0.12391 -0.00000 0.00000 -0.00000 -0.00000 -0.12391 D20 1.75011 0.00000 0.00000 -0.00000 0.00000 1.75012 D21 -0.35969 -0.00000 0.00000 -0.00000 0.00000 -0.35969 D22 -2.44819 -0.00000 0.00000 -0.00000 0.00000 -2.44819 D23 -1.23814 0.00000 -0.00000 0.00000 0.00000 -1.23814 D24 2.93523 -0.00000 -0.00000 0.00000 0.00000 2.93524 D25 0.84673 0.00000 0.00000 0.00000 0.00000 0.84674 D26 0.01244 0.00000 0.00000 0.00000 0.00000 0.01244 D27 -3.07544 0.00000 0.00000 0.00000 0.00000 -3.07544 D28 -0.01246 -0.00000 -0.00000 -0.00000 -0.00000 -0.01246 D29 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D30 1.20773 0.00000 0.00000 0.00000 0.00000 1.20773 D31 -0.88738 0.00000 0.00000 0.00000 0.00000 -0.88738 D32 -2.95035 0.00000 -0.00000 -0.00000 -0.00000 -2.95035 D33 -2.99444 0.00000 -0.00000 0.00000 0.00000 -2.99444 D34 1.19364 0.00000 -0.00000 0.00000 0.00000 1.19364 D35 -0.86933 0.00000 -0.00000 0.00000 -0.00000 -0.86933 D36 -0.89401 -0.00000 -0.00000 -0.00000 -0.00000 -0.89401 D37 -2.98913 -0.00000 -0.00000 0.00000 -0.00000 -2.98913 D38 1.23109 -0.00000 -0.00000 -0.00000 -0.00000 1.23109 D39 -0.08428 0.00000 0.00000 -0.00000 -0.00000 -0.08429 D40 -3.11844 0.00000 0.00000 -0.00000 -0.00000 -3.11844 D41 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 D42 -1.10205 -0.00000 0.00000 -0.00000 -0.00000 -1.10205 D43 -2.24009 0.00000 0.00000 -0.00000 -0.00000 -2.24009 D44 1.00894 0.00000 0.00000 -0.00000 -0.00000 1.00894 D45 0.13403 0.00000 0.00000 0.00000 0.00000 0.13404 D46 -3.00955 0.00000 0.00000 0.00000 0.00000 -3.00955 D47 -1.91297 -0.00000 0.00000 0.00000 0.00000 -1.91297 D48 1.22663 -0.00000 0.00000 0.00000 0.00000 1.22663 D49 2.28566 0.00000 0.00000 0.00000 0.00000 2.28567 D50 -0.85792 0.00000 0.00000 0.00000 0.00000 -0.85792 D51 -3.06400 0.00000 -0.00000 0.00000 0.00000 -3.06400 D52 0.00989 0.00000 0.00000 0.00000 0.00000 0.00990 D53 -0.02649 0.00000 -0.00000 0.00000 0.00000 -0.02649 D54 3.04740 0.00000 0.00000 0.00000 0.00000 3.04741 D55 0.02298 -0.00000 0.00000 -0.00000 -0.00000 0.02298 D56 3.11063 -0.00000 0.00000 -0.00000 -0.00000 3.11062 D57 -3.01212 -0.00000 -0.00000 -0.00000 -0.00000 -3.01212 D58 0.07553 -0.00000 0.00000 -0.00000 -0.00000 0.07553 D59 3.13736 0.00000 -0.00000 0.00000 0.00000 3.13736 D60 -0.05393 0.00000 -0.00000 0.00000 0.00000 -0.05393 D61 0.06111 -0.00000 -0.00000 0.00000 -0.00000 0.06111 D62 -3.13017 -0.00000 -0.00000 0.00000 -0.00000 -3.13017 D63 -3.10520 -0.00000 0.00000 -0.00000 -0.00000 -3.10520 D64 0.08697 -0.00000 0.00000 -0.00000 -0.00000 0.08697 D65 0.08676 -0.00000 0.00000 -0.00000 -0.00000 0.08676 D66 -3.00426 -0.00000 0.00000 -0.00000 -0.00000 -3.00426 D67 -0.03786 0.00000 -0.00000 0.00000 0.00000 -0.03786 D68 3.05071 -0.00000 -0.00000 0.00000 0.00000 3.05071 D69 3.04351 0.00000 0.00000 -0.00000 0.00000 3.04351 D70 -0.04286 0.00000 -0.00000 0.00000 0.00000 -0.04286 D71 0.06879 0.00000 -0.00000 -0.00000 -0.00000 0.06879 D72 -3.13387 -0.00000 -0.00000 -0.00000 -0.00000 -3.13387 D73 -3.07084 0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.00968 0.00000 -0.00000 -0.00000 -0.00000 0.00968 D75 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D76 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D77 -3.11812 0.00000 0.00000 0.00000 0.00001 -3.11811 D78 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D79 -2.99525 0.00000 0.00002 0.00003 0.00005 -2.99520 D80 0.14402 0.00000 0.00002 0.00003 0.00005 0.14407 D81 0.16150 0.00000 0.00002 0.00004 0.00006 0.16155 D82 -2.98242 0.00000 0.00002 0.00004 0.00006 -2.98236 D83 -3.13921 -0.00000 0.00000 0.00000 0.00000 -3.13921 D84 0.01441 0.00000 0.00000 0.00000 0.00001 0.01441 D85 0.00471 0.00000 0.00000 0.00000 0.00000 0.00471 D86 -3.12486 0.00000 0.00000 0.00000 0.00001 -3.12485 D87 3.13948 0.00000 -0.00000 -0.00000 -0.00000 3.13948 D88 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D89 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D90 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13911 D91 -0.00181 -0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D92 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D93 3.12800 -0.00000 -0.00000 -0.00000 -0.00000 3.12799 D94 -0.00947 -0.00000 -0.00000 -0.00000 -0.00000 -0.00947 D95 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D96 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D97 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D98 -0.00366 -0.00000 -0.00000 -0.00000 -0.00000 -0.00366 D99 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D100 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D101 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D102 -0.00168 0.00000 -0.00000 0.00000 0.00000 -0.00168 D103 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D104 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D105 -3.13887 -0.00000 0.00000 0.00000 0.00000 -3.13887 D106 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.282760D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183385 5.330484 7.762777 2 9 0 -0.085435 7.402305 1.271808 3 9 0 2.977801 10.137398 4.855354 4 8 0 2.686760 5.905090 5.076837 5 1 0 1.737218 5.731745 5.019504 6 7 0 4.841364 6.199046 1.554292 7 7 0 4.816777 8.211955 2.588408 8 7 0 4.679064 7.212161 3.487292 9 7 0 1.868451 7.711925 8.779725 10 7 0 -0.065133 9.160822 15.984450 11 6 0 4.913715 7.552491 1.448849 12 6 0 4.684538 6.024124 2.853230 13 6 0 4.398430 7.496487 4.869282 14 6 0 2.892468 7.298142 5.172279 15 6 0 2.048345 8.086315 4.118994 16 6 0 1.300382 7.382510 3.171700 17 6 0 0.629433 8.091629 2.183970 18 6 0 0.632462 9.490135 2.152828 19 6 0 1.408751 10.168285 3.072660 20 6 0 2.117857 9.476107 4.015724 21 6 0 2.532534 7.827720 6.501214 22 6 0 2.184414 7.103451 7.626807 23 6 0 1.763782 5.489006 9.390291 24 6 0 1.641519 6.834695 9.766253 25 6 0 1.279410 7.311333 11.108287 26 6 0 1.204733 6.437410 12.202032 27 6 0 0.858196 6.908997 13.459207 28 6 0 0.582617 8.272001 13.636563 29 6 0 0.658072 9.155946 12.550317 30 6 0 1.004967 8.673837 11.298232 31 6 0 0.225464 8.762349 14.931361 32 1 0 5.049360 8.067162 0.507475 33 1 0 4.572576 5.086245 3.376131 34 1 0 1.275543 6.299600 3.144242 35 1 0 -0.014682 9.994904 1.435341 36 1 0 2.538624 8.905150 6.626074 37 1 0 1.608869 4.611581 10.004473 38 1 0 1.427352 5.381958 12.084671 39 1 0 0.803184 6.231086 14.304442 40 1 0 0.443757 10.209824 12.694367 41 1 0 1.066071 9.347135 10.450063 42 1 0 4.693549 8.525404 5.062595 43 1 0 4.968457 6.820052 5.510598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181411 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792459 4.940139 4.248081 0.000000 5 H 2.808134 4.489774 4.579932 0.966937 0.000000 6 N 6.809151 5.079467 5.466305 4.139692 4.675659 7 N 6.481645 5.140102 3.496885 4.006355 4.641698 8 N 5.296120 5.257849 3.650055 2.864325 3.632322 9 N 2.608569 7.764171 4.744920 4.200674 4.251776 10 N 9.344690 14.817376 11.578857 11.711051 11.629148 11 C 7.228949 5.004538 4.694015 4.564598 5.114179 12 C 5.553427 5.210847 4.882671 2.991607 3.669458 13 C 4.239140 5.749412 2.998799 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570558 3.623169 2.369189 2.466330 2.540024 16 C 5.105732 2.351695 3.638383 2.781073 2.515996 17 C 6.415744 1.348422 4.103205 4.169200 3.851817 18 C 7.153991 2.377100 3.636373 5.061869 4.854258 19 C 6.782446 3.623024 2.375051 4.881072 4.856025 20 C 5.588460 4.084633 1.371783 3.768524 3.895216 21 C 2.819510 5.863568 2.870842 2.397737 2.687211 22 C 1.778174 6.754816 4.185123 2.861952 2.979864 23 C 1.688194 8.543424 6.606591 4.430677 4.377603 24 C 2.563238 8.686780 6.067160 4.893599 4.874144 25 C 3.991663 9.931133 7.068971 6.351105 6.306977 26 C 4.678679 11.048319 8.414711 7.297134 7.236726 27 C 6.057817 12.233825 9.430885 8.638032 8.566632 28 C 6.761387 12.413293 9.291193 9.126806 9.057577 29 C 6.315163 11.438218 8.096719 8.398604 8.342833 30 C 5.006608 10.165380 6.895272 7.014281 6.972412 31 C 8.185338 13.730614 10.535276 10.551471 10.474486 32 H 8.266960 5.233771 5.242260 5.579920 6.064888 33 H 5.001055 5.611540 5.499596 2.668185 3.340150 34 H 4.805645 2.564026 4.533682 2.425304 2.013011 35 H 8.162399 2.598715 4.546619 6.106134 5.838657 36 H 3.767828 6.149179 2.201537 3.379710 3.646070 37 H 2.423240 9.322996 7.676071 5.207361 5.110886 38 H 4.387825 11.103528 8.790969 7.139293 7.080604 39 H 6.746067 13.115294 10.453396 9.423525 9.345150 40 H 7.152262 11.774424 8.238735 9.032639 8.979407 41 H 4.960180 9.452444 5.964898 6.583757 6.558388 42 H 4.878465 6.202427 2.363317 3.300522 4.067712 43 H 3.879143 6.621796 3.923881 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958260 6.875687 6.013248 0.000000 10 N 15.526599 14.289413 13.508650 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448603 12 C 1.320012 2.207765 1.346662 6.775128 14.311785 13 C 3.587297 2.426787 1.438573 4.662486 12.092988 14 C 4.253944 3.348792 2.457335 3.772731 11.363099 15 C 4.235615 3.165864 2.843216 4.679204 12.100017 16 C 4.068802 3.659678 3.397662 5.646341 13.007444 17 C 4.660335 4.208550 4.344148 6.721855 13.859251 18 C 5.376278 4.396812 4.831660 6.971762 13.853117 19 C 5.462886 3.959339 4.427813 6.230218 13.034632 20 C 4.920901 3.304463 3.458969 5.086280 12.170261 21 C 5.696956 4.547027 3.751030 2.376137 9.922540 22 C 6.689751 5.791682 4.834323 1.341377 8.896259 23 C 8.448583 7.937307 6.805404 2.307621 7.765957 24 C 8.836253 7.968725 6.985307 1.339503 6.854889 25 C 10.256877 9.268896 8.345480 2.435086 5.385664 26 C 11.254167 10.421979 9.413708 3.711751 4.830758 27 C 12.573649 11.642265 10.683165 4.854159 3.507151 28 C 12.977494 11.831883 10.995992 5.055287 2.592712 29 C 12.130778 10.836309 10.103717 4.215161 3.509461 30 C 10.760432 9.518628 8.754785 2.830858 4.831449 31 C 14.381343 13.180727 12.377574 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336796 33 H 2.151667 3.232678 2.131482 6.588271 14.038527 34 H 3.905527 4.062806 3.540396 5.839938 13.223272 35 H 6.164728 5.277448 5.829701 7.918217 14.573085 36 H 6.192624 4.687563 4.159285 2.551692 9.717207 37 H 9.185566 8.845982 7.659161 3.343579 7.697922 38 H 11.100090 10.472636 9.372203 4.067675 5.631661 39 H 13.374388 12.541859 11.532375 5.818090 3.487084 40 H 12.630382 11.191300 10.568540 4.857332 3.490561 41 H 10.163565 8.784193 8.129699 2.471387 5.651882 42 H 4.212123 2.497006 2.050950 4.739196 11.930453 43 H 4.006764 3.240308 2.081169 4.592675 11.854021 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512803 0.000000 14 C 4.244297 3.195720 1.548893 0.000000 15 C 3.952845 3.578311 2.536480 1.563065 0.000000 16 C 4.006655 3.660485 3.534498 2.558158 1.397196 17 C 4.380199 4.600691 4.665879 3.831571 2.399511 18 C 4.751755 5.378021 5.053342 4.362286 2.800221 19 C 4.665181 5.287060 4.393693 3.853250 2.416297 20 C 4.255110 4.455943 3.138227 2.584796 1.395355 21 C 5.592152 4.603462 2.500897 1.475152 2.444644 22 C 6.768891 5.495690 3.558130 2.562021 3.645448 23 C 8.789001 7.179856 5.604540 4.726366 5.883330 24 C 8.966700 7.596504 5.658520 4.783749 5.798586 25 C 10.323326 9.022071 6.977661 6.151286 7.074043 26 C 11.429387 9.983985 8.067872 7.280573 8.292532 27 C 12.692912 11.309759 9.309415 8.541831 9.489053 28 C 12.954400 11.754105 9.593074 8.827679 9.631561 29 C 11.996839 10.956927 8.703010 7.929654 8.611863 30 C 10.655800 9.585316 7.364316 6.556104 7.278413 31 C 14.325556 13.162920 10.966379 10.222353 10.985773 32 H 1.081421 3.132039 4.446880 5.196535 4.695693 33 H 3.148517 1.079619 2.840615 3.307778 3.990490 34 H 4.204806 3.432466 3.763074 2.779292 2.177088 35 H 5.500424 6.313492 6.124508 5.448738 3.885972 36 H 5.854435 5.209570 2.920536 2.195724 2.682596 37 H 9.631700 7.911719 6.517248 5.675856 6.848780 38 H 11.401168 9.810257 8.084576 7.321167 8.435117 39 H 13.561299 12.092890 10.175916 9.428686 10.427639 40 H 12.389657 11.504447 9.177886 8.429466 8.978921 41 H 9.952234 9.046965 6.758301 5.948874 6.529699 42 H 3.748892 3.337331 1.087721 2.182223 2.842585 43 H 4.127622 2.788497 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382641 1.367959 0.000000 21 C 3.577999 4.725467 5.028157 4.300711 3.011112 22 C 4.550535 5.746211 6.170029 5.543926 4.321324 23 C 6.516976 7.745415 8.346843 7.869826 6.701366 24 C 6.626055 7.752111 8.126118 7.481389 6.346065 25 C 7.936934 8.981914 9.239371 8.529373 7.462821 26 C 9.080158 10.170004 10.518229 9.864405 8.779699 27 C 10.307888 11.339397 11.599459 10.899836 9.866923 28 C 10.527096 11.454110 11.548269 10.764499 9.816689 29 C 9.566405 10.420881 10.402890 9.561084 8.664454 30 C 8.233792 9.140557 9.189316 8.369974 7.410607 31 C 11.889030 12.771415 12.805711 12.000234 11.101429 32 H 4.649912 4.727260 4.923517 4.924320 4.783999 33 H 4.002734 5.099211 6.034502 5.994081 5.070070 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387514 36 H 3.972957 4.902971 4.897509 3.936861 2.704989 37 H 7.379702 8.615701 9.295267 8.886340 7.732257 38 H 9.135611 10.295770 10.777313 10.204195 9.074511 39 H 11.203166 12.263672 12.582220 11.917263 10.868129 40 H 9.970391 10.723324 10.567763 9.670066 8.869036 41 H 7.542495 8.372290 8.309788 7.430868 6.521013 42 H 4.049108 4.999168 5.088209 4.177175 2.938360 43 H 4.386523 5.613421 6.099575 5.461292 4.173152 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427599 0.000000 24 C 3.527107 2.223554 1.402560 0.000000 25 C 4.802301 3.603186 2.550882 1.469476 0.000000 26 C 6.016257 4.726105 3.019585 2.506319 1.401997 27 C 7.215340 5.984443 4.403695 3.775847 2.422007 28 C 7.410315 6.328383 5.212584 4.262208 2.792953 29 C 6.470660 5.548280 4.965361 3.755847 2.422418 30 C 5.104974 4.163721 3.789351 2.476812 1.402789 31 C 8.789965 7.742476 6.616997 5.692047 4.222812 32 H 6.505125 7.734439 9.815617 9.942702 11.276570 33 H 4.630723 5.276427 6.649937 7.244435 8.693802 34 H 3.896721 4.643879 6.317323 6.653668 8.028053 35 H 6.070261 7.178494 9.313822 9.062782 10.121369 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844536 3.491986 1.082170 2.236080 2.935236 38 H 6.195012 4.838309 2.717412 2.744335 2.167417 39 H 8.150476 6.874563 5.061848 4.654278 3.407217 40 H 6.956476 6.193513 5.911472 4.626011 3.408111 41 H 4.478007 3.775657 4.061412 2.666662 2.150177 42 H 2.688191 3.859131 6.044187 5.856431 7.048454 43 H 2.816103 3.508497 5.205156 5.401790 6.721945 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794741 2.432059 1.402492 0.000000 30 C 2.420406 2.793924 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417726 13.662158 13.869633 12.864638 11.539741 33 H 9.542774 10.898966 11.460597 10.772720 9.399912 34 H 9.059115 10.341375 10.698566 9.849580 8.496927 35 H 11.404577 12.444199 12.336733 11.166877 10.003076 36 H 6.241819 7.314381 7.305737 6.220613 4.922872 37 H 2.885523 4.216256 5.257751 5.294959 4.305860 38 H 1.085040 2.131932 3.387372 3.879639 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159208 1.085053 2.150211 41 H 3.399282 3.878489 3.397561 2.148042 1.084645 42 H 8.216028 9.371542 9.511935 8.529281 7.246436 43 H 7.686828 8.948885 9.347463 8.578664 7.255514 31 32 33 34 35 31 C 0.000000 32 H 15.225037 0.000000 33 H 12.881555 4.164418 0.000000 34 H 12.087347 4.931380 3.520857 0.000000 35 H 13.554313 5.497422 6.993178 4.270866 0.000000 36 H 8.622580 6.666580 5.411389 4.528512 5.886480 37 H 6.589151 10.675720 7.276248 7.072714 10.249201 38 H 4.579871 12.424199 9.263830 8.988681 11.694741 39 H 2.670969 14.551889 11.616667 11.170401 13.433130 40 H 2.673384 13.203141 11.407354 10.353096 11.270405 41 H 4.596806 10.787029 8.971693 7.918735 9.102354 42 H 10.835703 4.591918 3.832311 4.507443 6.122405 43 H 10.724704 5.156847 2.778265 4.416801 7.177679 36 37 38 39 40 36 H 0.000000 37 H 5.541909 0.000000 38 H 6.591213 2.225680 0.000000 39 H 8.313825 4.664939 2.457231 0.000000 40 H 6.550940 6.319284 4.964623 4.307190 0.000000 41 H 4.121487 4.787343 4.304078 4.963376 2.483628 42 H 2.689307 7.018220 8.358160 10.286426 8.896176 43 H 3.390577 6.029850 7.604339 9.748234 9.141663 41 42 43 41 H 0.000000 42 H 6.546652 0.000000 43 H 6.783294 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396536 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4996785369 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4548796350 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= -0.000048 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 435. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2289 2108. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1789. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2017 748. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000374 -0.000000099 -0.000000142 2 9 -0.000000583 0.000000189 0.000000251 3 9 -0.000000436 0.000000415 0.000000297 4 8 -0.000000071 0.000000220 -0.000000188 5 1 0.000000145 0.000000117 -0.000000124 6 7 -0.000000400 0.000000688 -0.000000356 7 7 -0.000000533 0.000000651 -0.000000281 8 7 -0.000000286 0.000000687 -0.000000223 9 7 0.000000219 -0.000000112 -0.000000071 10 7 0.000000786 -0.000001061 0.000000398 11 6 -0.000000622 0.000001003 -0.000000244 12 6 -0.000000285 0.000000662 -0.000000512 13 6 -0.000000227 0.000000465 -0.000000408 14 6 -0.000000132 0.000000243 0.000000058 15 6 -0.000000424 0.000000352 -0.000000052 16 6 -0.000000309 0.000000258 0.000000133 17 6 -0.000000614 0.000000144 0.000000160 18 6 -0.000000780 0.000000267 0.000000392 19 6 -0.000000745 0.000000201 0.000000290 20 6 -0.000000752 -0.000000016 -0.000000025 21 6 -0.000000052 0.000000058 -0.000000130 22 6 0.000000146 -0.000000028 -0.000000103 23 6 0.000000576 -0.000000273 -0.000000158 24 6 0.000000394 -0.000000429 0.000000072 25 6 0.000000485 -0.000000511 0.000000141 26 6 0.000000738 -0.000000597 0.000000005 27 6 0.000000791 -0.000000673 0.000000140 28 6 0.000000638 -0.000000776 0.000000289 29 6 0.000000396 -0.000000663 0.000000351 30 6 0.000000337 -0.000000492 0.000000235 31 6 0.000000755 -0.000000995 0.000000186 32 1 -0.000000765 0.000000926 -0.000000290 33 1 -0.000000038 0.000000637 -0.000000453 34 1 -0.000000257 0.000000219 0.000000017 35 1 -0.000000897 0.000000134 0.000000450 36 1 -0.000000203 0.000000075 0.000000065 37 1 0.000000732 -0.000000349 -0.000000192 38 1 0.000000859 -0.000000530 -0.000000097 39 1 0.000000998 -0.000000795 0.000000012 40 1 0.000000289 -0.000000741 0.000000406 41 1 0.000000151 -0.000000441 0.000000253 42 1 -0.000000335 0.000000464 -0.000000211 43 1 -0.000000062 0.000000504 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001061 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000035 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 29 DE= -9.09D-12 DEPred=-3.28D-12 R= 2.77D+00 Trust test= 2.77D+00 RLast= 1.13D-04 DXMaxT set to 1.68D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00237 0.00561 0.00659 0.01108 Eigenvalues --- 0.01308 0.01452 0.01524 0.01571 0.01794 Eigenvalues --- 0.01825 0.01840 0.01951 0.02019 0.02054 Eigenvalues --- 0.02062 0.02122 0.02123 0.02128 0.02165 Eigenvalues --- 0.02168 0.02184 0.02195 0.02200 0.02255 Eigenvalues --- 0.02293 0.02369 0.02396 0.02455 0.02481 Eigenvalues --- 0.02543 0.03860 0.04618 0.05397 0.05492 Eigenvalues --- 0.05715 0.06380 0.06544 0.07263 0.07355 Eigenvalues --- 0.08058 0.08383 0.09236 0.12577 0.12789 Eigenvalues --- 0.15269 0.15644 0.15823 0.15868 0.15988 Eigenvalues --- 0.16000 0.16004 0.16006 0.16018 0.16127 Eigenvalues --- 0.16168 0.16446 0.19255 0.21027 0.22044 Eigenvalues --- 0.22949 0.23203 0.23360 0.23698 0.23798 Eigenvalues --- 0.24001 0.24658 0.24719 0.24776 0.24983 Eigenvalues --- 0.25097 0.25306 0.25815 0.25873 0.25983 Eigenvalues --- 0.27024 0.29595 0.32899 0.33703 0.34340 Eigenvalues --- 0.34412 0.34901 0.35050 0.35260 0.35297 Eigenvalues --- 0.35315 0.35387 0.35439 0.35562 0.35739 Eigenvalues --- 0.35905 0.36030 0.36360 0.37968 0.39881 Eigenvalues --- 0.40735 0.41389 0.41501 0.41893 0.42348 Eigenvalues --- 0.43724 0.43860 0.44731 0.45259 0.45502 Eigenvalues --- 0.46045 0.46443 0.46623 0.46855 0.48491 Eigenvalues --- 0.48987 0.51381 0.52200 0.52403 0.53253 Eigenvalues --- 0.53610 0.54200 0.54827 0.56581 0.57341 Eigenvalues --- 0.60146 0.66802 1.26266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.85904528D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.20517072D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 0.00000 0.00000 0.00000 0.00000 3.36026 R2 3.19022 -0.00000 0.00000 -0.00000 -0.00000 3.19022 R3 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R4 2.59229 0.00000 0.00000 0.00000 0.00000 2.59229 R5 1.82725 -0.00000 0.00000 -0.00000 -0.00000 1.82725 R6 2.66714 -0.00000 0.00000 -0.00000 -0.00000 2.66714 R7 2.56903 0.00000 0.00000 0.00000 0.00000 2.56903 R8 2.49446 -0.00000 0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 -0.00000 0.00000 -0.00000 -0.00000 2.55396 R10 2.49478 -0.00000 0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 0.00000 0.00000 0.00000 0.00000 2.54482 R12 2.71851 -0.00000 0.00000 -0.00000 -0.00000 2.71851 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.53129 0.00000 0.00000 0.00000 0.00000 2.53129 R15 2.19747 0.00000 0.00000 0.00000 0.00000 2.19747 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92698 -0.00000 0.00000 -0.00000 -0.00000 2.92698 R19 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95376 0.00000 0.00000 0.00000 0.00000 2.95376 R22 2.78763 -0.00000 0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R24 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R25 2.62436 -0.00000 0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R27 2.64345 0.00000 0.00000 0.00000 0.00000 2.64345 R28 2.61070 -0.00000 0.00000 -0.00000 -0.00000 2.61070 R29 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R30 2.58507 -0.00000 0.00000 -0.00000 -0.00000 2.58507 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R33 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R34 2.04501 0.00000 0.00000 0.00000 0.00000 2.04501 R35 2.77691 0.00000 0.00000 0.00000 0.00000 2.77691 R36 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65089 0.00000 0.00000 0.00000 0.00000 2.65089 R38 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R39 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.64911 -0.00000 0.00000 -0.00000 -0.00000 2.64911 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 -0.00000 0.00000 -0.00000 -0.00000 2.65033 R43 2.70204 -0.00000 0.00000 -0.00000 -0.00000 2.70204 R44 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R45 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R46 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 A1 1.55103 0.00000 0.00000 0.00000 0.00000 1.55103 A2 1.90083 0.00000 0.00000 0.00000 0.00000 1.90083 A3 1.78705 -0.00000 0.00000 -0.00000 -0.00000 1.78705 A4 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A5 1.91671 0.00000 0.00000 -0.00000 -0.00000 1.91671 A6 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A7 2.24911 -0.00000 0.00000 -0.00000 -0.00000 2.24911 A8 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A9 2.01136 -0.00000 0.00000 -0.00000 -0.00000 2.01136 A10 2.15077 -0.00000 0.00000 -0.00000 -0.00000 2.15077 A11 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A12 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A13 2.21936 0.00000 0.00000 0.00000 0.00000 2.21936 A14 2.13876 -0.00000 0.00000 -0.00000 -0.00000 2.13876 A15 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A16 1.88049 -0.00000 0.00000 -0.00000 -0.00000 1.88049 A17 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.88931 -0.00000 0.00000 -0.00000 -0.00000 1.88931 A20 1.91747 -0.00000 0.00000 -0.00000 -0.00000 1.91747 A21 1.82851 -0.00000 0.00000 -0.00000 -0.00000 1.82851 A22 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A23 1.96026 -0.00000 0.00000 0.00000 0.00000 1.96026 A24 1.90570 -0.00000 0.00000 -0.00000 -0.00000 1.90570 A25 1.94711 0.00000 0.00000 0.00000 0.00000 1.94711 A26 1.86949 0.00000 0.00000 -0.00000 -0.00000 1.86949 A27 2.08515 -0.00000 0.00000 -0.00000 -0.00000 2.08515 A28 2.12375 0.00000 0.00000 0.00000 0.00000 2.12375 A29 2.06941 0.00000 0.00000 0.00000 0.00000 2.06941 A30 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A31 2.13280 -0.00000 0.00000 0.00000 0.00000 2.13280 A32 2.07284 0.00000 0.00000 -0.00000 -0.00000 2.07284 A33 2.06716 0.00000 0.00000 0.00000 0.00000 2.06716 A34 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A35 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A36 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A37 2.06723 -0.00000 0.00000 -0.00000 -0.00000 2.06723 A38 2.14658 0.00000 0.00000 0.00000 0.00000 2.14658 A39 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A40 2.05565 0.00000 0.00000 -0.00000 -0.00000 2.05565 A41 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A42 2.12842 0.00000 0.00000 0.00000 0.00000 2.12842 A43 2.22259 0.00000 0.00000 0.00000 0.00000 2.22259 A44 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 0.00000 0.00000 0.00000 0.00000 2.01299 A46 1.96756 -0.00000 0.00000 -0.00000 -0.00000 1.96756 A47 2.19511 0.00000 0.00000 0.00000 0.00000 2.19511 A48 2.11912 0.00000 0.00000 -0.00000 -0.00000 2.11912 A49 1.95000 0.00000 0.00000 -0.00000 -0.00000 1.95000 A50 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A51 2.23105 0.00000 0.00000 0.00000 0.00000 2.23105 A52 2.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00000 A53 2.09664 0.00000 0.00000 0.00000 0.00000 2.09664 A54 2.18645 0.00000 0.00000 0.00000 0.00000 2.18645 A55 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A56 2.07935 -0.00000 0.00000 -0.00000 -0.00000 2.07935 A57 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A58 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A59 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A60 2.07160 -0.00000 0.00000 -0.00000 -0.00000 2.07160 A61 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.09325 -0.00000 0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A65 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A66 2.09284 -0.00000 0.00000 0.00000 0.00000 2.09284 A67 2.08745 -0.00000 0.00000 -0.00000 -0.00000 2.08745 A68 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A69 2.10282 0.00000 0.00000 0.00000 0.00000 2.10282 A70 2.10506 0.00000 0.00000 0.00000 0.00000 2.10506 A71 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A72 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A73 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00726 -0.00000 0.00000 0.00000 0.00000 -0.00726 D2 3.07784 -0.00000 0.00000 0.00000 0.00000 3.07784 D3 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D4 3.12662 -0.00000 0.00000 -0.00000 -0.00000 3.12662 D5 -2.87952 0.00000 0.00000 0.00000 0.00000 -2.87952 D6 -0.81658 -0.00000 0.00000 0.00000 0.00000 -0.81658 D7 1.28720 -0.00000 0.00000 0.00000 0.00000 1.28720 D8 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D9 3.13641 -0.00000 0.00000 -0.00000 -0.00000 3.13641 D10 -0.01131 -0.00000 0.00000 -0.00000 -0.00000 -0.01131 D11 3.12981 0.00000 0.00000 0.00000 0.00000 3.12981 D12 -0.01206 0.00000 0.00000 0.00000 0.00000 -0.01206 D13 -3.02690 0.00000 0.00000 0.00000 0.00000 -3.02690 D14 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D15 -3.12772 0.00000 0.00000 0.00000 0.00000 -3.12772 D16 0.01550 0.00000 0.00000 0.00000 0.00000 0.01550 D17 -3.12565 -0.00000 0.00000 -0.00000 -0.00000 -3.12565 D18 3.01724 -0.00000 0.00000 -0.00000 -0.00000 3.01724 D19 -0.12391 -0.00000 0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 0.00000 0.00000 0.00000 0.00000 1.75012 D21 -0.35969 0.00000 0.00000 0.00000 0.00000 -0.35969 D22 -2.44819 -0.00000 0.00000 -0.00000 -0.00000 -2.44819 D23 -1.23814 0.00000 0.00000 0.00000 0.00000 -1.23814 D24 2.93524 0.00000 0.00000 0.00000 0.00000 2.93524 D25 0.84674 0.00000 0.00000 0.00000 0.00000 0.84674 D26 0.01244 0.00000 0.00000 -0.00000 -0.00000 0.01244 D27 -3.07544 -0.00000 0.00000 -0.00000 -0.00000 -3.07544 D28 -0.01246 0.00000 0.00000 0.00000 0.00000 -0.01246 D29 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D30 1.20773 0.00000 0.00000 0.00000 0.00000 1.20773 D31 -0.88738 0.00000 0.00000 0.00000 0.00000 -0.88738 D32 -2.95035 0.00000 0.00000 0.00000 0.00000 -2.95035 D33 -2.99444 -0.00000 0.00000 0.00000 0.00000 -2.99444 D34 1.19364 0.00000 0.00000 0.00000 0.00000 1.19364 D35 -0.86933 -0.00000 0.00000 0.00000 0.00000 -0.86933 D36 -0.89401 -0.00000 0.00000 -0.00000 -0.00000 -0.89402 D37 -2.98913 -0.00000 0.00000 -0.00000 -0.00000 -2.98913 D38 1.23109 -0.00000 0.00000 0.00000 0.00000 1.23109 D39 -0.08429 0.00000 0.00000 0.00000 0.00000 -0.08428 D40 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D41 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 D42 -1.10205 -0.00000 0.00000 0.00000 0.00000 -1.10205 D43 -2.24009 0.00000 0.00000 0.00000 0.00000 -2.24009 D44 1.00894 0.00000 0.00000 0.00000 0.00000 1.00894 D45 0.13404 -0.00000 0.00000 -0.00000 -0.00000 0.13403 D46 -3.00955 -0.00000 0.00000 -0.00000 -0.00000 -3.00955 D47 -1.91297 -0.00000 0.00000 -0.00000 -0.00000 -1.91297 D48 1.22663 -0.00000 0.00000 -0.00000 -0.00000 1.22663 D49 2.28567 -0.00000 0.00000 -0.00000 -0.00000 2.28566 D50 -0.85792 0.00000 0.00000 -0.00000 -0.00000 -0.85792 D51 -3.06400 0.00000 0.00000 0.00000 0.00000 -3.06400 D52 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D53 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D54 3.04741 0.00000 0.00000 0.00000 0.00000 3.04741 D55 0.02298 -0.00000 0.00000 -0.00000 -0.00000 0.02297 D56 3.11062 -0.00000 0.00000 -0.00000 -0.00000 3.11062 D57 -3.01212 -0.00000 0.00000 -0.00000 -0.00000 -3.01212 D58 0.07553 -0.00000 0.00000 -0.00000 -0.00000 0.07553 D59 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D60 -0.05393 -0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.06111 -0.00000 0.00000 -0.00000 -0.00000 0.06111 D62 -3.13017 -0.00000 0.00000 -0.00000 -0.00000 -3.13018 D63 -3.10520 -0.00000 0.00000 -0.00000 -0.00000 -3.10520 D64 0.08697 -0.00000 0.00000 -0.00000 -0.00000 0.08696 D65 0.08676 -0.00000 0.00000 0.00000 0.00000 0.08676 D66 -3.00426 -0.00000 0.00000 -0.00000 -0.00000 -3.00426 D67 -0.03786 -0.00000 0.00000 -0.00000 -0.00000 -0.03786 D68 3.05071 0.00000 0.00000 0.00000 0.00000 3.05071 D69 3.04351 0.00000 0.00000 0.00000 0.00000 3.04351 D70 -0.04286 0.00000 0.00000 0.00000 0.00000 -0.04286 D71 0.06879 0.00000 0.00000 0.00000 0.00000 0.06879 D72 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D73 -3.07084 -0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.00968 -0.00000 0.00000 0.00000 0.00000 0.00968 D75 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D76 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D77 -3.11811 0.00000 0.00000 0.00000 0.00000 -3.11811 D78 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D79 -2.99520 0.00000 0.00000 -0.00000 -0.00000 -2.99520 D80 0.14407 0.00000 0.00000 -0.00000 -0.00000 0.14407 D81 0.16155 0.00000 0.00000 -0.00000 -0.00000 0.16155 D82 -2.98236 0.00000 0.00000 -0.00000 -0.00000 -2.98236 D83 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D84 0.01441 -0.00000 0.00000 -0.00000 -0.00000 0.01441 D85 0.00471 -0.00000 0.00000 -0.00000 -0.00000 0.00471 D86 -3.12485 -0.00000 0.00000 -0.00000 -0.00000 -3.12485 D87 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D88 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D89 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D90 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D91 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00181 D92 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D93 3.12799 0.00000 0.00000 0.00000 0.00000 3.12799 D94 -0.00947 0.00000 0.00000 0.00000 0.00000 -0.00947 D95 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D96 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D97 3.13602 -0.00000 0.00000 0.00000 0.00000 3.13602 D98 -0.00366 -0.00000 0.00000 -0.00000 -0.00000 -0.00366 D99 0.00179 -0.00000 0.00000 -0.00000 -0.00000 0.00179 D100 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D101 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D102 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D103 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D104 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D105 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D106 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.534970D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183385 5.330483 7.762777 2 9 0 -0.085438 7.402304 1.271813 3 9 0 2.977802 10.137398 4.855354 4 8 0 2.686764 5.905090 5.076838 5 1 0 1.737222 5.731744 5.019504 6 7 0 4.841361 6.199048 1.554290 7 7 0 4.816776 8.211957 2.588406 8 7 0 4.679064 7.212162 3.487291 9 7 0 1.868453 7.711925 8.779725 10 7 0 -0.065136 9.160823 15.984448 11 6 0 4.913712 7.552493 1.448847 12 6 0 4.684537 6.024125 2.853228 13 6 0 4.398432 7.496487 4.869281 14 6 0 2.892471 7.298142 5.172279 15 6 0 2.048346 8.086315 4.118995 16 6 0 1.300382 7.382509 3.171703 17 6 0 0.629432 8.091627 2.183973 18 6 0 0.632461 9.490133 2.152830 19 6 0 1.408751 10.168284 3.072661 20 6 0 2.117858 9.476106 4.015725 21 6 0 2.532538 7.827720 6.501215 22 6 0 2.184416 7.103451 7.626807 23 6 0 1.763781 5.489006 9.390291 24 6 0 1.641519 6.834695 9.766253 25 6 0 1.279410 7.311333 11.108287 26 6 0 1.204730 6.437410 12.202032 27 6 0 0.858192 6.908997 13.459206 28 6 0 0.582615 8.272001 13.636563 29 6 0 0.658073 9.155947 12.550317 30 6 0 1.004969 8.673837 11.298232 31 6 0 0.225462 8.762349 14.931360 32 1 0 5.049355 8.067163 0.507472 33 1 0 4.572577 5.086246 3.376129 34 1 0 1.275543 6.299599 3.144246 35 1 0 -0.014683 9.994903 1.435344 36 1 0 2.538629 8.905150 6.626075 37 1 0 1.608867 4.611580 10.004472 38 1 0 1.427347 5.381958 12.084671 39 1 0 0.803178 6.231086 14.304441 40 1 0 0.443760 10.209825 12.694367 41 1 0 1.066074 9.347135 10.450063 42 1 0 4.693551 8.525405 5.062593 43 1 0 4.968461 6.820053 5.510596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181407 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792459 4.940139 4.248081 0.000000 5 H 2.808134 4.489772 4.579932 0.966936 0.000000 6 N 6.809152 5.079465 5.466304 4.139692 4.675656 7 N 6.481647 5.140102 3.496885 4.006355 4.641696 8 N 5.296123 5.257849 3.650054 2.864325 3.632320 9 N 2.608569 7.764168 4.744920 4.200674 4.251777 10 N 9.344690 14.817370 11.578856 11.711051 11.629148 11 C 7.228950 5.004537 4.694014 4.564597 5.114177 12 C 5.553429 5.210846 4.882671 2.991606 3.669456 13 C 4.239143 5.749412 2.998799 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570557 3.623169 2.369189 2.466330 2.540024 16 C 5.105729 2.351695 3.638384 2.781073 2.515994 17 C 6.415741 1.348422 4.103205 4.169200 3.851816 18 C 7.153989 2.377100 3.636373 5.061869 4.854257 19 C 6.782445 3.623024 2.375051 4.881072 4.856025 20 C 5.588460 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863567 2.870842 2.397736 2.687212 22 C 1.778174 6.754814 4.185123 2.861951 2.979865 23 C 1.688194 8.543419 6.606591 4.430677 4.377603 24 C 2.563238 8.686776 6.067160 4.893599 4.874145 25 C 3.991663 9.931128 7.068971 6.351105 6.306978 26 C 4.678679 11.048314 8.414712 7.297135 7.236727 27 C 6.057817 12.233820 9.430885 8.638032 8.566633 28 C 6.761387 12.413288 9.291192 9.126806 9.057578 29 C 6.315164 11.438214 8.096718 8.398604 8.342834 30 C 5.006608 10.165376 6.895271 7.014282 6.972413 31 C 8.185338 13.730609 10.535275 10.551471 10.474487 32 H 8.266961 5.233770 5.242259 5.579919 6.064886 33 H 5.001057 5.611539 5.499595 2.668184 3.340147 34 H 4.805642 2.564026 4.533683 2.425304 2.013008 35 H 8.162397 2.598715 4.546619 6.106134 5.838656 36 H 3.767828 6.149179 2.201537 3.379710 3.646071 37 H 2.423240 9.322990 7.676071 5.207361 5.110886 38 H 4.387825 11.103523 8.790969 7.139294 7.080604 39 H 6.746067 13.115288 10.453397 9.423525 9.345150 40 H 7.152262 11.774420 8.238734 9.032639 8.979409 41 H 4.960180 9.452440 5.964897 6.583757 6.558389 42 H 4.878468 6.202427 2.363316 3.300522 4.067712 43 H 3.879147 6.621796 3.923881 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958260 6.875687 6.013249 0.000000 10 N 15.526600 14.289415 13.508652 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448604 12 C 1.320012 2.207765 1.346662 6.775129 14.311786 13 C 3.587297 2.426787 1.438573 4.662487 12.092990 14 C 4.253943 3.348792 2.457335 3.772731 11.363099 15 C 4.235614 3.165864 2.843215 4.679203 12.100015 16 C 4.068801 3.659678 3.397662 5.646339 13.007440 17 C 4.660333 4.208549 4.344147 6.721852 13.859247 18 C 5.376275 4.396811 4.831659 6.971760 13.853113 19 C 5.462884 3.959337 4.427812 6.230217 13.034629 20 C 4.920899 3.304462 3.458969 5.086280 12.170259 21 C 5.696956 4.547027 3.751030 2.376137 9.922540 22 C 6.689751 5.791683 4.834324 1.341377 8.896260 23 C 8.448584 7.937309 6.805407 2.307621 7.765957 24 C 8.836254 7.968726 6.985309 1.339503 6.854889 25 C 10.256878 9.268897 8.345482 2.435086 5.385663 26 C 11.254169 10.421981 9.413711 3.711751 4.830757 27 C 12.573651 11.642267 10.683168 4.854159 3.507151 28 C 12.977495 11.831884 10.995994 5.055288 2.592712 29 C 12.130778 10.836309 10.103718 4.215161 3.509461 30 C 10.760433 9.518628 8.754786 2.830858 4.831449 31 C 14.381344 13.180729 12.377576 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336796 33 H 2.151667 3.232678 2.131482 6.588272 14.038528 34 H 3.905526 4.062807 3.540397 5.839935 13.223268 35 H 6.164725 5.277447 5.829700 7.918215 14.573080 36 H 6.192623 4.687563 4.159284 2.551692 9.717207 37 H 9.185568 8.845984 7.659164 3.343579 7.697922 38 H 11.100092 10.472639 9.372207 4.067675 5.631660 39 H 13.374390 12.541861 11.532378 5.818090 3.487084 40 H 12.630382 11.191300 10.568540 4.857332 3.490561 41 H 10.163564 8.784193 8.129699 2.471387 5.651882 42 H 4.212123 2.497006 2.050950 4.739198 11.930456 43 H 4.006764 3.240308 2.081169 4.592678 11.854024 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195719 1.548893 0.000000 15 C 3.952844 3.578310 2.536480 1.563065 0.000000 16 C 4.006654 3.660484 3.534498 2.558158 1.397196 17 C 4.380197 4.600690 4.665879 3.831571 2.399511 18 C 4.751752 5.378019 5.053342 4.362286 2.800221 19 C 4.665178 5.287058 4.393692 3.853250 2.416297 20 C 4.255108 4.455942 3.138227 2.584796 1.395355 21 C 5.592151 4.603462 2.500897 1.475152 2.444644 22 C 6.768891 5.495690 3.558131 2.562021 3.645447 23 C 8.789003 7.179858 5.604543 4.726366 5.883328 24 C 8.966701 7.596506 5.658523 4.783749 5.798585 25 C 10.323327 9.022073 6.977663 6.151287 7.074041 26 C 11.429389 9.983987 8.067876 7.280573 8.292530 27 C 12.692913 11.309761 9.309418 8.541831 9.489051 28 C 12.954401 11.754107 9.593077 8.827680 9.631559 29 C 11.996840 10.956928 8.703012 7.929654 8.611862 30 C 10.655800 9.585317 7.364317 6.556104 7.278411 31 C 14.325557 13.162921 10.966382 10.222353 10.985771 32 H 1.081421 3.132039 4.446880 5.196534 4.695691 33 H 3.148517 1.079619 2.840615 3.307778 3.990489 34 H 4.204806 3.432466 3.763074 2.779292 2.177088 35 H 5.500421 6.313489 6.124507 5.448738 3.885972 36 H 5.854434 5.209569 2.920536 2.195724 2.682596 37 H 9.631702 7.911721 6.517251 5.675856 6.848778 38 H 11.401171 9.810260 8.084580 7.321168 8.435116 39 H 13.561301 12.092893 10.175920 9.428686 10.427637 40 H 12.389657 11.504447 9.177887 8.429465 8.978919 41 H 9.952233 9.046965 6.758302 5.948874 6.529697 42 H 3.748892 3.337331 1.087721 2.182223 2.842585 43 H 4.127622 2.788498 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577998 4.725466 5.028156 4.300711 3.011112 22 C 4.550533 5.746209 6.170028 5.543925 4.321324 23 C 6.516973 7.745412 8.346840 7.869824 6.701365 24 C 6.626052 7.752107 8.126115 7.481388 6.346064 25 C 7.936931 8.981910 9.239368 8.529371 7.462820 26 C 9.080155 10.170000 10.518225 9.864403 8.779698 27 C 10.307884 11.339393 11.599455 10.899834 9.866922 28 C 10.527093 11.454106 11.548266 10.764497 9.816688 29 C 9.566402 10.420877 10.402887 9.561082 8.664452 30 C 8.233789 9.140554 9.189313 8.369972 7.410605 31 C 11.889027 12.771411 12.805707 12.000231 11.101428 32 H 4.649911 4.727258 4.923515 4.924317 4.783997 33 H 4.002733 5.099210 6.034500 5.994080 5.070069 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972956 4.902971 4.897510 3.936862 2.704990 37 H 7.379699 8.615697 9.295264 8.886338 7.732256 38 H 9.135608 10.295766 10.777310 10.204194 9.074511 39 H 11.203162 12.263667 12.582216 11.917261 10.868128 40 H 9.970389 10.723321 10.567760 9.670064 8.869034 41 H 7.542492 8.372288 8.309786 7.430866 6.521012 42 H 4.049108 4.999168 5.088209 4.177175 2.938360 43 H 4.386523 5.613420 6.099574 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223555 1.402560 0.000000 25 C 4.802302 3.603186 2.550882 1.469477 0.000000 26 C 6.016257 4.726106 3.019585 2.506320 1.401997 27 C 7.215340 5.984443 4.403696 3.775848 2.422007 28 C 7.410316 6.328383 5.212584 4.262209 2.792953 29 C 6.470661 5.548280 4.965361 3.755847 2.422419 30 C 5.104974 4.163721 3.789352 2.476813 1.402789 31 C 8.789965 7.742476 6.616997 5.692047 4.222812 32 H 6.505125 7.734439 9.815618 9.942703 11.276570 33 H 4.630723 5.276428 6.649939 7.244436 8.693804 34 H 3.896720 4.643876 6.317319 6.653664 8.028049 35 H 6.070260 7.178492 9.313819 9.062779 10.121366 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082170 2.236080 2.935236 38 H 6.195013 4.838309 2.717412 2.744335 2.167417 39 H 8.150476 6.874564 5.061848 4.654278 3.407217 40 H 6.956476 6.193513 5.911472 4.626011 3.408111 41 H 4.478007 3.775657 4.061412 2.666662 2.150177 42 H 2.688191 3.859132 6.044190 5.856434 7.048457 43 H 2.816103 3.508499 5.205160 5.401794 6.721949 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794741 2.432059 1.402492 0.000000 30 C 2.420406 2.793924 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417727 13.662160 13.869633 12.864638 11.539741 33 H 9.542777 10.898969 11.460599 10.772722 9.399913 34 H 9.059111 10.341371 10.698562 9.849577 8.496924 35 H 11.404573 12.444195 12.336729 11.166874 10.003073 36 H 6.241820 7.314381 7.305737 6.220613 4.922872 37 H 2.885524 4.216257 5.257752 5.294960 4.305861 38 H 1.085040 2.131932 3.387372 3.879639 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159207 1.085053 2.150211 41 H 3.399282 3.878489 3.397561 2.148042 1.084645 42 H 8.216032 9.371545 9.511937 8.529283 7.246438 43 H 7.686833 8.948890 9.347467 8.578666 7.255517 31 32 33 34 35 31 C 0.000000 32 H 15.225037 0.000000 33 H 12.881557 4.164418 0.000000 34 H 12.087343 4.931381 3.520856 0.000000 35 H 13.554309 5.497418 6.993176 4.270866 0.000000 36 H 8.622580 6.666579 5.411388 4.528512 5.886481 37 H 6.589151 10.675721 7.276250 7.072710 10.249197 38 H 4.579871 12.424202 9.263834 8.988677 11.694737 39 H 2.670969 14.551891 11.616670 11.170397 13.433125 40 H 2.673383 13.203140 11.407355 10.353093 11.270401 41 H 4.596806 10.787028 8.971693 7.918732 9.102351 42 H 10.835705 4.591918 3.832311 4.507444 6.122404 43 H 10.724707 5.156847 2.778266 4.416801 7.177679 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591213 2.225681 0.000000 39 H 8.313826 4.664940 2.457231 0.000000 40 H 6.550940 6.319284 4.964623 4.307190 0.000000 41 H 4.121487 4.787343 4.304078 4.963376 2.483628 42 H 2.689307 7.018224 8.358165 10.286430 8.896177 43 H 3.390576 6.029855 7.604345 9.748239 9.141665 41 42 43 41 H 0.000000 42 H 6.546653 0.000000 43 H 6.783296 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396536 0.0578459 0.0550162 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4997681596 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4549692508 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2699. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2128 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1926. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3178 989. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 A.U. after 2 cycles NFock= 2 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 0.000000427 -0.000000109 -0.000000318 2 9 -0.000000587 0.000000206 0.000000251 3 9 -0.000000570 0.000000256 0.000000104 4 8 0.000000045 0.000000234 -0.000000205 5 1 0.000000013 0.000000101 -0.000000100 6 7 -0.000000396 0.000000780 -0.000000407 7 7 -0.000000567 0.000000671 -0.000000256 8 7 -0.000000292 0.000000655 -0.000000274 9 7 0.000000175 0.000000029 0.000000025 10 7 0.000000781 -0.000001056 0.000000412 11 6 -0.000000591 0.000000903 -0.000000287 12 6 -0.000000260 0.000000688 -0.000000445 13 6 -0.000000225 0.000000456 -0.000000325 14 6 -0.000000113 0.000000243 -0.000000137 15 6 -0.000000477 0.000000485 -0.000000103 16 6 -0.000000344 0.000000184 0.000000136 17 6 -0.000000559 0.000000264 0.000000199 18 6 -0.000000596 0.000000589 0.000000520 19 6 -0.000000764 -0.000000660 0.000000344 20 6 -0.000000751 0.000000498 -0.000000002 21 6 -0.000000015 0.000000125 -0.000000206 22 6 0.000000125 -0.000000169 0.000000006 23 6 0.000000538 -0.000000265 -0.000000036 24 6 0.000000386 -0.000000486 0.000000158 25 6 0.000000493 -0.000000435 0.000000071 26 6 0.000000740 -0.000000597 0.000000039 27 6 0.000000789 -0.000000626 0.000000123 28 6 0.000000636 -0.000000763 0.000000288 29 6 0.000000399 -0.000000729 0.000000371 30 6 0.000000324 -0.000000493 0.000000228 31 6 0.000000762 -0.000000997 0.000000167 32 1 -0.000000765 0.000000916 -0.000000276 33 1 -0.000000049 0.000000621 -0.000000468 34 1 -0.000000253 0.000000202 -0.000000014 35 1 -0.000000918 0.000000119 0.000000462 36 1 -0.000000213 0.000000135 0.000000094 37 1 0.000000726 -0.000000400 -0.000000150 38 1 0.000000876 -0.000000572 -0.000000119 39 1 0.000001004 -0.000000817 0.000000022 40 1 0.000000284 -0.000000729 0.000000396 41 1 0.000000153 -0.000000441 0.000000242 42 1 -0.000000338 0.000000501 -0.000000188 43 1 -0.000000035 0.000000485 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001056 RMS 0.000000464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000528 RMS 0.000000068 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 30 Trust test= 0.00D+00 RLast= 8.37D-06 DXMaxT set to 1.68D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00031 0.00252 0.00559 0.00648 0.01108 Eigenvalues --- 0.01309 0.01424 0.01484 0.01570 0.01794 Eigenvalues --- 0.01826 0.01837 0.01914 0.02019 0.02053 Eigenvalues --- 0.02062 0.02123 0.02128 0.02138 0.02164 Eigenvalues --- 0.02168 0.02180 0.02195 0.02200 0.02240 Eigenvalues --- 0.02293 0.02372 0.02399 0.02456 0.02468 Eigenvalues --- 0.02545 0.03861 0.04619 0.05436 0.05495 Eigenvalues --- 0.05732 0.06361 0.06547 0.07297 0.07520 Eigenvalues --- 0.07994 0.08383 0.09214 0.12408 0.13094 Eigenvalues --- 0.15242 0.15701 0.15810 0.15877 0.15981 Eigenvalues --- 0.16000 0.16004 0.16007 0.16017 0.16133 Eigenvalues --- 0.16182 0.16516 0.19315 0.21166 0.22037 Eigenvalues --- 0.22961 0.23214 0.23334 0.23637 0.23767 Eigenvalues --- 0.23994 0.24590 0.24721 0.24764 0.24984 Eigenvalues --- 0.25109 0.25317 0.25723 0.25891 0.26010 Eigenvalues --- 0.27067 0.29649 0.32974 0.33694 0.34385 Eigenvalues --- 0.34409 0.34897 0.35085 0.35275 0.35299 Eigenvalues --- 0.35317 0.35386 0.35423 0.35555 0.35736 Eigenvalues --- 0.35901 0.36031 0.36316 0.37118 0.39946 Eigenvalues --- 0.40653 0.41418 0.41614 0.41842 0.42349 Eigenvalues --- 0.43546 0.43939 0.44796 0.45028 0.45424 Eigenvalues --- 0.45922 0.46479 0.46593 0.46874 0.48558 Eigenvalues --- 0.49140 0.51381 0.52206 0.52413 0.53155 Eigenvalues --- 0.53584 0.54324 0.54822 0.56509 0.57091 Eigenvalues --- 0.60131 0.66768 1.26212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.20674971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.07184490D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 0.00000 0.00000 0.00000 0.00000 3.36026 R2 3.19022 0.00000 0.00000 0.00000 0.00000 3.19023 R3 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R4 2.59229 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R5 1.82725 0.00000 0.00000 -0.00000 -0.00000 1.82725 R6 2.66714 -0.00000 0.00000 0.00000 0.00000 2.66714 R7 2.56903 0.00000 0.00000 0.00000 0.00000 2.56903 R8 2.49446 -0.00000 0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 -0.00000 0.00000 0.00000 0.00000 2.55396 R10 2.49478 -0.00000 0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 0.00000 0.00000 0.00000 0.00000 2.54482 R12 2.71851 -0.00000 0.00000 -0.00000 -0.00000 2.71851 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.53129 0.00000 0.00000 0.00000 0.00000 2.53129 R15 2.19747 0.00000 0.00000 0.00000 0.00000 2.19747 R16 2.04359 -0.00000 0.00000 -0.00000 -0.00000 2.04359 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92698 0.00000 0.00000 0.00000 0.00000 2.92698 R19 2.05549 0.00000 0.00000 -0.00000 -0.00000 2.05549 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95376 0.00000 0.00000 -0.00000 -0.00000 2.95376 R22 2.78763 0.00000 0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R24 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R25 2.62436 0.00000 0.00000 0.00000 0.00000 2.62436 R26 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R27 2.64345 -0.00000 0.00000 0.00000 0.00000 2.64345 R28 2.61070 -0.00000 0.00000 -0.00000 -0.00000 2.61070 R29 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R30 2.58507 -0.00000 0.00000 -0.00000 -0.00000 2.58507 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R33 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R34 2.04501 0.00000 0.00000 0.00000 0.00000 2.04501 R35 2.77691 0.00000 0.00000 -0.00000 -0.00000 2.77691 R36 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R37 2.65089 0.00000 0.00000 -0.00000 -0.00000 2.65089 R38 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R39 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R40 2.64911 -0.00000 0.00000 -0.00000 -0.00000 2.64911 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 -0.00000 0.00000 0.00000 0.00000 2.65033 R43 2.70204 -0.00000 0.00000 -0.00000 -0.00000 2.70204 R44 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R45 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R46 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 A1 1.55103 0.00000 0.00000 -0.00000 -0.00000 1.55103 A2 1.90083 -0.00000 0.00000 -0.00000 -0.00000 1.90083 A3 1.78705 -0.00000 0.00000 -0.00000 -0.00000 1.78705 A4 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A5 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A6 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A7 2.24911 0.00000 0.00000 0.00000 0.00000 2.24911 A8 1.95611 0.00000 0.00000 -0.00000 -0.00000 1.95611 A9 2.01136 -0.00000 0.00000 -0.00000 -0.00000 2.01136 A10 2.15077 -0.00000 0.00000 -0.00000 -0.00000 2.15077 A11 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A12 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A13 2.21936 0.00000 0.00000 0.00000 0.00000 2.21936 A14 2.13876 -0.00000 0.00000 -0.00000 -0.00000 2.13876 A15 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A16 1.88049 -0.00000 0.00000 -0.00000 -0.00000 1.88049 A17 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.88931 -0.00000 0.00000 -0.00000 -0.00000 1.88931 A20 1.91747 0.00000 0.00000 -0.00000 -0.00000 1.91746 A21 1.82851 0.00000 0.00000 -0.00000 -0.00000 1.82851 A22 1.95349 0.00000 0.00000 -0.00000 -0.00000 1.95349 A23 1.96026 -0.00000 0.00000 -0.00000 -0.00000 1.96026 A24 1.90570 -0.00000 0.00000 -0.00000 -0.00000 1.90570 A25 1.94711 -0.00000 0.00000 0.00000 0.00000 1.94711 A26 1.86949 0.00000 0.00000 0.00000 0.00000 1.86949 A27 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A28 2.12375 -0.00000 0.00000 -0.00000 -0.00000 2.12375 A29 2.06941 0.00000 0.00000 0.00000 0.00000 2.06941 A30 2.07560 -0.00000 0.00000 0.00000 0.00000 2.07560 A31 2.13280 0.00000 0.00000 -0.00000 -0.00000 2.13280 A32 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 A33 2.06716 0.00000 0.00000 0.00000 0.00000 2.06716 A34 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A35 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A36 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 A37 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A38 2.14658 0.00000 0.00000 0.00000 0.00000 2.14659 A39 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A40 2.05565 0.00000 0.00000 0.00000 0.00000 2.05565 A41 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A42 2.12842 -0.00000 0.00000 -0.00000 -0.00000 2.12842 A43 2.22259 0.00000 0.00000 -0.00000 -0.00000 2.22259 A44 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 A45 2.01299 -0.00000 0.00000 -0.00000 -0.00000 2.01299 A46 1.96756 -0.00000 0.00000 0.00000 0.00000 1.96756 A47 2.19511 0.00000 0.00000 -0.00000 -0.00000 2.19511 A48 2.11912 0.00000 0.00000 -0.00000 -0.00000 2.11912 A49 1.95000 -0.00000 0.00000 -0.00000 -0.00000 1.95000 A50 2.10202 0.00000 0.00000 0.00000 0.00000 2.10203 A51 2.23105 0.00000 0.00000 -0.00000 -0.00000 2.23104 A52 2.00000 -0.00000 0.00000 0.00000 0.00000 2.00001 A53 2.09664 -0.00000 0.00000 0.00000 0.00000 2.09664 A54 2.18645 0.00000 0.00000 -0.00000 -0.00000 2.18645 A55 2.12165 0.00000 0.00000 -0.00000 -0.00000 2.12165 A56 2.07935 -0.00000 0.00000 0.00000 0.00000 2.07935 A57 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A58 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A59 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10718 A60 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A61 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A64 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A65 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A66 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A67 2.08745 0.00000 0.00000 -0.00000 -0.00000 2.08745 A68 2.09291 0.00000 0.00000 -0.00000 -0.00000 2.09291 A69 2.10282 -0.00000 0.00000 0.00000 0.00000 2.10282 A70 2.10506 -0.00000 0.00000 -0.00000 -0.00000 2.10506 A71 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A72 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A73 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00726 -0.00000 0.00000 -0.00000 -0.00000 -0.00726 D2 3.07784 -0.00000 0.00000 -0.00000 -0.00000 3.07784 D3 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D4 3.12662 0.00000 0.00000 -0.00001 -0.00001 3.12661 D5 -2.87952 -0.00000 0.00000 -0.00001 -0.00001 -2.87952 D6 -0.81658 -0.00000 0.00000 -0.00001 -0.00001 -0.81659 D7 1.28720 0.00000 0.00000 -0.00001 -0.00001 1.28720 D8 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D9 3.13641 -0.00000 0.00000 -0.00000 -0.00000 3.13641 D10 -0.01131 -0.00000 0.00000 -0.00000 -0.00000 -0.01131 D11 3.12981 0.00000 0.00000 -0.00000 -0.00000 3.12981 D12 -0.01206 -0.00000 0.00000 0.00000 0.00000 -0.01206 D13 -3.02690 -0.00000 0.00000 0.00000 0.00000 -3.02690 D14 0.00516 0.00000 0.00000 -0.00000 -0.00000 0.00516 D15 -3.12772 0.00000 0.00000 0.00000 0.00000 -3.12772 D16 0.01550 0.00000 0.00000 0.00000 0.00000 0.01550 D17 -3.12565 -0.00000 0.00000 -0.00000 -0.00000 -3.12565 D18 3.01724 0.00000 0.00000 -0.00000 -0.00000 3.01724 D19 -0.12391 -0.00000 0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 0.00000 0.00000 0.00000 0.00000 1.75012 D21 -0.35969 0.00000 0.00000 0.00000 0.00000 -0.35969 D22 -2.44819 0.00000 0.00000 0.00000 0.00000 -2.44819 D23 -1.23814 0.00000 0.00000 0.00000 0.00000 -1.23814 D24 2.93524 0.00000 0.00000 0.00000 0.00000 2.93524 D25 0.84674 0.00000 0.00000 0.00000 0.00000 0.84674 D26 0.01244 0.00000 0.00000 0.00000 0.00000 0.01244 D27 -3.07544 0.00000 0.00000 0.00000 0.00000 -3.07544 D28 -0.01246 -0.00000 0.00000 -0.00000 -0.00000 -0.01246 D29 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D30 1.20773 0.00000 0.00000 0.00000 0.00000 1.20773 D31 -0.88738 -0.00000 0.00000 0.00000 0.00000 -0.88738 D32 -2.95035 -0.00000 0.00000 -0.00000 -0.00000 -2.95035 D33 -2.99444 0.00000 0.00000 0.00000 0.00000 -2.99444 D34 1.19364 0.00000 0.00000 0.00000 0.00000 1.19364 D35 -0.86933 0.00000 0.00000 -0.00000 -0.00000 -0.86933 D36 -0.89402 -0.00000 0.00000 -0.00000 -0.00000 -0.89402 D37 -2.98913 -0.00000 0.00000 0.00000 0.00000 -2.98913 D38 1.23109 -0.00000 0.00000 -0.00000 -0.00000 1.23109 D39 -0.08428 -0.00000 0.00000 -0.00000 -0.00000 -0.08429 D40 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D41 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 D42 -1.10205 0.00000 0.00000 -0.00000 -0.00000 -1.10205 D43 -2.24009 -0.00000 0.00000 -0.00000 -0.00000 -2.24009 D44 1.00894 0.00000 0.00000 -0.00000 -0.00000 1.00894 D45 0.13403 0.00000 0.00000 0.00001 0.00001 0.13404 D46 -3.00955 0.00000 0.00000 0.00001 0.00001 -3.00955 D47 -1.91297 0.00000 0.00000 0.00001 0.00001 -1.91296 D48 1.22663 0.00000 0.00000 0.00001 0.00001 1.22664 D49 2.28566 0.00000 0.00000 0.00001 0.00001 2.28567 D50 -0.85792 0.00000 0.00000 0.00001 0.00001 -0.85791 D51 -3.06400 0.00000 0.00000 0.00000 0.00000 -3.06400 D52 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D53 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D54 3.04741 0.00000 0.00000 0.00000 0.00000 3.04741 D55 0.02297 0.00000 0.00000 -0.00000 -0.00000 0.02297 D56 3.11062 -0.00000 0.00000 -0.00000 -0.00000 3.11062 D57 -3.01212 0.00000 0.00000 -0.00000 -0.00000 -3.01212 D58 0.07553 -0.00000 0.00000 -0.00000 -0.00000 0.07553 D59 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D60 -0.05393 -0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.06111 0.00000 0.00000 -0.00000 -0.00000 0.06111 D62 -3.13018 0.00000 0.00000 -0.00000 -0.00000 -3.13018 D63 -3.10520 -0.00000 0.00000 -0.00000 -0.00000 -3.10520 D64 0.08696 -0.00000 0.00000 -0.00000 -0.00000 0.08696 D65 0.08676 -0.00000 0.00000 0.00000 0.00000 0.08676 D66 -3.00426 0.00000 0.00000 0.00000 0.00000 -3.00426 D67 -0.03786 -0.00000 0.00000 -0.00000 -0.00000 -0.03786 D68 3.05071 -0.00000 0.00000 -0.00000 -0.00000 3.05071 D69 3.04351 -0.00000 0.00000 0.00000 0.00000 3.04352 D70 -0.04286 0.00000 0.00000 0.00000 0.00000 -0.04286 D71 0.06879 0.00000 0.00000 -0.00000 -0.00000 0.06879 D72 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D73 -3.07084 0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.00968 0.00000 0.00000 -0.00000 -0.00000 0.00968 D75 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D76 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D77 -3.11811 0.00000 0.00000 0.00001 0.00001 -3.11810 D78 0.00906 0.00000 0.00000 0.00000 0.00000 0.00907 D79 -2.99520 0.00000 0.00000 0.00009 0.00009 -2.99510 D80 0.14407 0.00000 0.00000 0.00009 0.00009 0.14416 D81 0.16155 0.00000 0.00000 0.00010 0.00010 0.16165 D82 -2.98236 0.00000 0.00000 0.00010 0.00010 -2.98226 D83 -3.13921 -0.00000 0.00000 0.00000 0.00000 -3.13921 D84 0.01441 -0.00000 0.00000 0.00001 0.00001 0.01442 D85 0.00471 -0.00000 0.00000 0.00000 0.00000 0.00471 D86 -3.12485 0.00000 0.00000 0.00001 0.00001 -3.12484 D87 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D88 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D89 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D90 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13911 D91 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D92 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13927 D93 3.12799 -0.00000 0.00000 -0.00001 -0.00001 3.12799 D94 -0.00947 -0.00000 0.00000 -0.00001 -0.00001 -0.00948 D95 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D96 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D97 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D98 -0.00366 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D99 0.00179 -0.00000 0.00000 0.00000 0.00000 0.00179 D100 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D101 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D102 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D103 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D104 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D105 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13886 D106 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-8.645617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183362 5.330483 7.762774 2 9 0 -0.085428 7.402355 1.271796 3 9 0 2.977836 10.137395 4.855360 4 8 0 2.686731 5.905090 5.076833 5 1 0 1.737186 5.731759 5.019502 6 7 0 4.841346 6.199024 1.554292 7 7 0 4.816792 8.211930 2.588414 8 7 0 4.679058 7.212135 3.487295 9 7 0 1.868450 7.711926 8.779726 10 7 0 -0.065138 9.160814 15.984452 11 6 0 4.913721 7.552468 1.448854 12 6 0 4.684512 6.024100 2.853228 13 6 0 4.398425 7.496461 4.869285 14 6 0 2.892459 7.298139 5.172278 15 6 0 2.048351 8.086327 4.118991 16 6 0 1.300381 7.382535 3.171694 17 6 0 0.629448 8.091666 2.183961 18 6 0 0.632500 9.490172 2.152822 19 6 0 1.408795 10.168306 3.072658 20 6 0 2.117886 9.476117 4.015725 21 6 0 2.532530 7.827719 6.501213 22 6 0 2.184404 7.103451 7.626806 23 6 0 1.763766 5.489007 9.390291 24 6 0 1.641515 6.834697 9.766254 25 6 0 1.279411 7.311334 11.108289 26 6 0 1.204840 6.437428 12.202055 27 6 0 0.858302 6.909012 13.459230 28 6 0 0.582616 8.271997 13.636566 29 6 0 0.657966 9.155927 12.550299 30 6 0 1.004863 8.673820 11.298214 31 6 0 0.225461 8.762343 14.931363 32 1 0 5.049378 8.067139 0.507482 33 1 0 4.572532 5.086222 3.376126 34 1 0 1.275524 6.299626 3.144236 35 1 0 -0.014633 9.994953 1.435333 36 1 0 2.538630 8.905149 6.626076 37 1 0 1.608841 4.611583 10.004472 38 1 0 1.427550 5.381994 12.084708 39 1 0 0.803375 6.231116 14.304481 40 1 0 0.443568 10.209790 12.694333 41 1 0 1.065886 9.347104 10.450028 42 1 0 4.693559 8.525373 5.062601 43 1 0 4.968440 6.820016 5.510601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181424 0.000000 3 F 5.673681 5.450317 0.000000 4 O 2.792460 4.940139 4.248082 0.000000 5 H 2.808138 4.489779 4.579932 0.966936 0.000000 6 N 6.809148 5.079459 5.466304 4.139693 4.675663 7 N 6.481643 5.140102 3.496886 4.006357 4.641703 8 N 5.296115 5.257846 3.650055 2.864326 3.632324 9 N 2.608570 7.764180 4.744922 4.200674 4.251774 10 N 9.344688 14.817383 11.578865 11.711050 11.629141 11 C 7.228947 5.004535 4.694015 4.564599 5.114184 12 C 5.553422 5.210839 4.882670 2.991606 3.669460 13 C 4.239133 5.749410 2.998800 2.346366 3.196706 14 C 3.329439 4.908404 2.858164 1.411389 1.952317 15 C 4.570565 3.623169 2.369189 2.466331 2.540027 16 C 5.105741 2.351695 3.638384 2.781073 2.516000 17 C 6.415756 1.348422 4.103206 4.169200 3.851822 18 C 7.154003 2.377100 3.636373 5.061869 4.854262 19 C 6.782453 3.623022 2.375051 4.881070 4.856026 20 C 5.588466 4.084633 1.371783 3.768524 3.895218 21 C 2.819511 5.863569 2.870842 2.397736 2.687208 22 C 1.778175 6.754823 4.185124 2.861951 2.979862 23 C 1.688195 8.543441 6.606593 4.430678 4.377606 24 C 2.563238 8.686794 6.067162 4.893600 4.874144 25 C 3.991662 9.931146 7.068974 6.351105 6.306976 26 C 4.678680 11.048367 8.414701 7.297134 7.236741 27 C 6.057817 12.233869 9.430878 8.638032 8.566643 28 C 6.761385 12.413302 9.291198 9.126805 9.057573 29 C 6.315160 11.438194 8.096738 8.398603 8.342814 30 C 5.006605 10.165353 6.895291 7.014280 6.972391 31 C 8.185335 13.730622 10.535283 10.551470 10.474480 32 H 8.266959 5.233770 5.242260 5.579922 6.064894 33 H 5.001048 5.611530 5.499595 2.668182 3.340148 34 H 4.805653 2.564027 4.533682 2.425303 2.013015 35 H 8.162412 2.598715 4.546619 6.106134 5.838661 36 H 3.767829 6.149177 2.201537 3.379710 3.646065 37 H 2.423242 9.323014 7.676073 5.207364 5.110890 38 H 4.387826 11.103604 8.790945 7.139292 7.080632 39 H 6.746068 13.115359 10.453382 9.423525 9.345170 40 H 7.152258 11.774374 8.238766 9.032637 8.979379 41 H 4.960175 9.452381 5.964933 6.583755 6.558352 42 H 4.878458 6.202426 2.363318 3.300522 4.067712 43 H 3.879131 6.621795 3.923882 2.496285 3.444776 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958259 6.875687 6.013247 0.000000 10 N 15.526600 14.289418 13.508652 7.599087 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448606 12 C 1.320012 2.207765 1.346662 6.775127 14.311785 13 C 3.587297 2.426787 1.438573 4.662483 12.092991 14 C 4.253943 3.348794 2.457336 3.772731 11.363101 15 C 4.235613 3.165865 2.843215 4.679208 12.100022 16 C 4.068798 3.659679 3.397661 5.646347 13.007448 17 C 4.660328 4.208550 4.344145 6.721863 13.859260 18 C 5.376270 4.396811 4.831657 6.971771 13.853129 19 C 5.462878 3.959336 4.427809 6.230225 13.034644 20 C 4.920897 3.304463 3.458968 5.086285 12.170269 21 C 5.696956 4.547028 3.751030 2.376138 9.922543 22 C 6.689750 5.791682 4.834321 1.341378 8.896260 23 C 8.448580 7.937304 6.805399 2.307622 7.765953 24 C 8.836250 7.968722 6.985302 1.339503 6.854887 25 C 10.256875 9.268894 8.345477 2.435087 5.385662 26 C 11.254149 10.421954 9.413681 3.711746 4.830757 27 C 12.573634 11.642245 10.683143 4.854155 3.507150 28 C 12.977494 11.831885 10.995992 5.055288 2.592712 29 C 12.130792 10.836333 10.103739 4.215166 3.509460 30 C 10.760447 9.518653 8.754809 2.830866 4.831449 31 C 14.381343 13.180730 12.377575 6.453327 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336800 33 H 2.151667 3.232678 2.131482 6.588268 14.038525 34 H 3.905525 4.062809 3.540396 5.839940 13.223272 35 H 6.164719 5.277446 5.829697 7.918227 14.573099 36 H 6.192625 4.687567 4.159287 2.551692 9.717211 37 H 9.185565 8.845980 7.659158 3.343580 7.697914 38 H 11.100055 10.472588 9.372152 4.067663 5.631661 39 H 13.374363 12.541825 11.532339 5.818084 3.487083 40 H 12.630408 11.191342 10.568579 4.857341 3.490561 41 H 10.163594 8.784241 8.129745 2.471401 5.651882 42 H 4.212123 2.497005 2.050950 4.739194 11.930458 43 H 4.006765 3.240308 2.081169 4.592670 11.854021 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512803 0.000000 14 C 4.244298 3.195719 1.548893 0.000000 15 C 3.952845 3.578307 2.536480 1.563065 0.000000 16 C 4.006654 3.660479 3.534497 2.558158 1.397196 17 C 4.380195 4.600684 4.665878 3.831571 2.399512 18 C 4.751749 5.378014 5.053340 4.362286 2.800221 19 C 4.665174 5.287052 4.393689 3.853248 2.416295 20 C 4.255108 4.455939 3.138226 2.584796 1.395355 21 C 5.592152 4.603462 2.500897 1.475152 2.444645 22 C 6.768890 5.495688 3.558127 2.562022 3.645452 23 C 8.788999 7.179852 5.604534 4.726367 5.883338 24 C 8.966698 7.596501 5.658515 4.783749 5.798592 25 C 10.323325 9.022068 6.977657 6.151287 7.074049 26 C 11.429367 9.983963 8.067840 7.280566 8.292544 27 C 12.692895 11.309740 9.309389 8.541826 9.489065 28 C 12.954401 11.754104 9.593074 8.827681 9.631566 29 C 11.996858 10.956943 8.703036 7.929662 8.611862 30 C 10.655819 9.585333 7.364344 6.556112 7.278410 31 C 14.325559 13.162920 10.966381 10.222354 10.985778 32 H 1.081421 3.132039 4.446880 5.196536 4.695693 33 H 3.148517 1.079619 2.840614 3.307776 3.990485 34 H 4.204808 3.432463 3.763073 2.779291 2.177088 35 H 5.500417 6.313483 6.124506 5.448738 3.885972 36 H 5.854436 5.209571 2.920540 2.195724 2.682595 37 H 9.631700 7.911716 6.517243 5.675858 6.848788 38 H 11.401129 9.810215 8.084517 7.321152 8.435133 39 H 13.561271 12.092861 10.175874 9.428677 10.427655 40 H 12.389690 11.504476 9.177932 8.429478 8.978915 41 H 9.952271 9.046999 6.758358 5.948889 6.529688 42 H 3.748891 3.337331 1.087720 2.182223 2.842584 43 H 4.127623 2.788499 1.092603 2.157026 3.473764 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789638 2.389477 1.381521 0.000000 20 C 2.400789 2.736331 2.382641 1.367958 0.000000 21 C 3.578000 4.725469 5.028158 4.300711 3.011113 22 C 4.550540 5.746217 6.170037 5.543931 4.321328 23 C 6.516988 7.745431 8.346859 7.869836 6.701374 24 C 6.626064 7.752123 8.126132 7.481399 6.346071 25 C 7.936943 8.981926 9.239385 8.529384 7.462828 26 C 9.080186 10.170043 10.518265 9.864427 8.779709 27 C 10.307913 11.339432 11.599493 10.899858 9.866933 28 C 10.527102 11.454119 11.548282 10.764511 9.816697 29 C 9.566392 10.420865 10.402880 9.561084 8.664459 30 C 8.233777 9.140538 9.189303 8.369971 7.410611 31 C 11.889035 12.771424 12.805723 12.000245 11.101437 32 H 4.649912 4.727257 4.923513 4.924314 4.783997 33 H 4.002727 5.099202 6.034493 5.994073 5.070065 34 H 1.083542 2.133295 3.402347 3.871636 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387514 36 H 3.972955 4.902969 4.897508 3.936860 2.704989 37 H 7.379715 8.615717 9.295283 8.886351 7.732265 38 H 9.135654 10.295828 10.777365 10.204224 9.074520 39 H 11.203203 12.263723 12.582268 11.917292 10.868141 40 H 9.970364 10.723289 10.567735 9.670057 8.869040 41 H 7.542458 8.372244 8.309749 7.430851 6.521013 42 H 4.049107 4.999167 5.088208 4.177173 2.938360 43 H 4.386521 5.613419 6.099573 5.461289 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795700 2.427601 0.000000 24 C 3.527108 2.223555 1.402560 0.000000 25 C 4.802303 3.603186 2.550881 1.469476 0.000000 26 C 6.016250 4.726101 3.019588 2.506318 1.401997 27 C 7.215335 5.984440 4.403697 3.775847 2.422007 28 C 7.410317 6.328383 5.212581 4.262207 2.792952 29 C 6.470670 5.548284 4.965354 3.755847 2.422418 30 C 5.104985 4.163725 3.789345 2.476813 1.402788 31 C 8.789967 7.742476 6.616992 5.692045 4.222811 32 H 6.505126 7.734439 9.815616 9.942701 11.276569 33 H 4.630722 5.276424 6.649931 7.244429 8.693798 34 H 3.896720 4.643881 6.317332 6.653674 8.028058 35 H 6.070263 7.178502 9.313840 9.062797 10.121385 36 H 1.084658 2.091184 4.462211 3.866821 4.920987 37 H 4.844538 3.491987 1.082171 2.236079 2.935232 38 H 6.194995 4.838299 2.717421 2.744332 2.167416 39 H 8.150467 6.874559 5.061852 4.654277 3.407217 40 H 6.956491 6.193520 5.911464 4.626011 3.408111 41 H 4.478026 3.775665 4.061403 2.666663 2.150177 42 H 2.688191 3.859128 6.044180 5.856425 7.048450 43 H 2.816102 3.508492 5.205143 5.401780 6.721937 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793925 2.409905 1.385815 0.000000 31 C 3.716657 2.449999 1.429860 2.451823 3.716864 32 H 12.417708 13.662143 13.869635 12.864657 11.539760 33 H 9.542752 10.898947 11.460594 10.772733 9.399925 34 H 9.059142 10.341399 10.698568 9.849561 8.496906 35 H 11.404622 12.444241 12.336748 11.166863 10.003059 36 H 6.241809 7.314374 7.305740 6.220628 4.922888 37 H 2.885532 4.216259 5.257744 5.294946 4.305847 38 H 1.085040 2.131933 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413533 2.159207 1.085053 2.150211 41 H 3.399283 3.878489 3.397562 2.148042 1.084645 42 H 8.215989 9.371510 9.511936 8.529316 7.246474 43 H 7.686781 8.948847 9.347459 8.578695 7.255549 31 32 33 34 35 31 C 0.000000 32 H 15.225040 0.000000 33 H 12.881553 4.164418 0.000000 34 H 12.087348 4.931384 3.520850 0.000000 35 H 13.554328 5.497416 6.993169 4.270866 0.000000 36 H 8.622583 6.666581 5.411389 4.528509 5.886479 37 H 6.589143 10.675720 7.276244 7.072724 10.249219 38 H 4.579872 12.424163 9.263789 8.988727 11.694806 39 H 2.670969 14.551863 11.616638 11.170439 13.433190 40 H 2.673383 13.203173 11.407378 10.353062 11.270368 41 H 4.596806 10.787064 8.971721 7.918691 9.102305 42 H 10.835706 4.591917 3.832311 4.507443 6.122403 43 H 10.724702 5.156847 2.778268 4.416799 7.177677 36 37 38 39 40 36 H 0.000000 37 H 5.541911 0.000000 38 H 6.591190 2.225709 0.000000 39 H 8.313812 4.664948 2.457234 0.000000 40 H 6.550964 6.319267 4.964623 4.307190 0.000000 41 H 4.121518 4.787325 4.304078 4.963376 2.483629 42 H 2.689313 7.018214 8.358088 10.286375 8.896236 43 H 3.390581 6.029839 7.604255 9.748174 9.141720 41 42 43 41 H 0.000000 42 H 6.546726 0.000000 43 H 6.783365 1.784518 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396541 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4994922386 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4546932901 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= -0.000086 0.000050 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 74. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2878 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1119 474. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000361 0.000000096 -0.000000095 2 9 -0.000000618 0.000000147 0.000000199 3 9 -0.000000421 0.000000395 0.000000248 4 8 0.000000093 0.000000473 -0.000000184 5 1 -0.000000036 0.000000063 -0.000000106 6 7 -0.000000455 0.000000823 -0.000000455 7 7 -0.000000641 0.000000716 -0.000000182 8 7 -0.000000300 0.000000664 -0.000000361 9 7 0.000000215 -0.000000343 -0.000000019 10 7 0.000000811 -0.000001099 0.000000291 11 6 -0.000000516 0.000000778 -0.000000275 12 6 -0.000000229 0.000000701 -0.000000331 13 6 -0.000000168 0.000000518 -0.000000218 14 6 -0.000000205 -0.000000061 -0.000000079 15 6 -0.000000319 -0.000000025 0.000000119 16 6 -0.000000428 0.000000124 0.000000011 17 6 -0.000000524 0.000000335 0.000000352 18 6 -0.000000922 -0.000000229 0.000000151 19 6 -0.000000903 0.000000998 0.000000056 20 6 -0.000000507 -0.000000081 0.000000378 21 6 -0.000000111 0.000000057 0.000000212 22 6 0.000000149 -0.000000099 0.000000019 23 6 0.000000588 -0.000000313 -0.000000234 24 6 0.000000448 -0.000000191 -0.000000229 25 6 0.000000517 -0.000000513 0.000000069 26 6 0.000000721 -0.000000559 0.000000053 27 6 0.000000822 -0.000000778 -0.000000022 28 6 0.000000655 -0.000000801 0.000000200 29 6 0.000000443 -0.000000692 0.000000285 30 6 0.000000328 -0.000000457 0.000000211 31 6 0.000000680 -0.000000867 0.000000484 32 1 -0.000000769 0.000000931 -0.000000294 33 1 -0.000000052 0.000000598 -0.000000506 34 1 -0.000000226 0.000000221 -0.000000042 35 1 -0.000000915 0.000000224 0.000000443 36 1 -0.000000203 0.000000027 0.000000066 37 1 0.000000751 -0.000000280 -0.000000239 38 1 0.000000839 -0.000000533 -0.000000108 39 1 0.000000977 -0.000000822 0.000000040 40 1 0.000000286 -0.000000698 0.000000411 41 1 0.000000167 -0.000000456 0.000000284 42 1 -0.000000342 0.000000514 -0.000000182 43 1 -0.000000040 0.000000494 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001099 RMS 0.000000465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000626 RMS 0.000000076 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 31 DE= 2.27D-12 DEPred=-8.65D-12 R=-2.63D-01 Trust test=-2.63D-01 RLast= 1.97D-04 DXMaxT set to 8.40D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00281 0.00559 0.00628 0.01085 Eigenvalues --- 0.01307 0.01442 0.01528 0.01571 0.01794 Eigenvalues --- 0.01827 0.01849 0.01937 0.02019 0.02056 Eigenvalues --- 0.02062 0.02092 0.02123 0.02128 0.02165 Eigenvalues --- 0.02169 0.02180 0.02196 0.02200 0.02262 Eigenvalues --- 0.02300 0.02372 0.02397 0.02457 0.02473 Eigenvalues --- 0.02546 0.03871 0.04629 0.05435 0.05491 Eigenvalues --- 0.05727 0.06424 0.06556 0.07279 0.07375 Eigenvalues --- 0.08024 0.08383 0.09265 0.12486 0.12767 Eigenvalues --- 0.15114 0.15701 0.15775 0.15863 0.15984 Eigenvalues --- 0.15999 0.16003 0.16007 0.16022 0.16137 Eigenvalues --- 0.16171 0.16467 0.19253 0.21165 0.22028 Eigenvalues --- 0.22944 0.23177 0.23356 0.23604 0.23785 Eigenvalues --- 0.23988 0.24634 0.24735 0.24794 0.24980 Eigenvalues --- 0.25038 0.25295 0.25724 0.25897 0.25963 Eigenvalues --- 0.27088 0.29665 0.32600 0.33731 0.34353 Eigenvalues --- 0.34413 0.34899 0.35052 0.35258 0.35296 Eigenvalues --- 0.35312 0.35385 0.35424 0.35560 0.35736 Eigenvalues --- 0.35921 0.36023 0.36408 0.37667 0.39738 Eigenvalues --- 0.40757 0.41444 0.41547 0.41909 0.42358 Eigenvalues --- 0.43065 0.43897 0.44783 0.45074 0.45397 Eigenvalues --- 0.45901 0.46424 0.46611 0.46849 0.48499 Eigenvalues --- 0.48891 0.51431 0.52210 0.52242 0.52879 Eigenvalues --- 0.53617 0.54177 0.54815 0.56460 0.56994 Eigenvalues --- 0.60152 0.66883 1.26194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.03766578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25091 0.74909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 -0.00000 -0.00000 0.00000 -0.00000 3.36026 R2 3.19023 -0.00000 -0.00000 0.00000 -0.00000 3.19023 R3 2.54815 0.00000 0.00000 -0.00000 0.00000 2.54815 R4 2.59229 0.00000 0.00000 -0.00000 -0.00000 2.59229 R5 1.82725 0.00000 0.00000 0.00000 0.00000 1.82725 R6 2.66714 -0.00000 -0.00000 -0.00000 -0.00000 2.66714 R7 2.56903 -0.00000 -0.00000 0.00000 -0.00000 2.56903 R8 2.49446 0.00000 0.00000 -0.00000 0.00000 2.49446 R9 2.55396 -0.00000 -0.00000 -0.00000 -0.00000 2.55396 R10 2.49478 0.00000 0.00000 -0.00000 0.00000 2.49478 R11 2.54482 -0.00000 -0.00000 0.00000 -0.00000 2.54482 R12 2.71851 -0.00000 0.00000 -0.00000 -0.00000 2.71851 R13 2.53484 -0.00000 -0.00000 0.00000 -0.00000 2.53484 R14 2.53129 -0.00000 -0.00000 0.00000 -0.00000 2.53129 R15 2.19747 -0.00000 -0.00000 0.00000 -0.00000 2.19747 R16 2.04359 0.00000 0.00000 -0.00000 0.00000 2.04359 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92698 0.00000 -0.00000 0.00000 0.00000 2.92698 R19 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R20 2.06472 -0.00000 -0.00000 0.00000 -0.00000 2.06472 R21 2.95376 0.00000 0.00000 0.00000 0.00000 2.95376 R22 2.78763 -0.00000 0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 0.00000 0.00000 -0.00000 0.00000 2.64032 R24 2.63684 0.00000 0.00000 -0.00000 0.00000 2.63684 R25 2.62436 -0.00000 -0.00000 0.00000 -0.00000 2.62436 R26 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R27 2.64345 -0.00000 -0.00000 -0.00000 -0.00000 2.64345 R28 2.61070 0.00000 0.00000 -0.00000 0.00000 2.61070 R29 2.06004 0.00000 0.00000 -0.00000 0.00000 2.06004 R30 2.58507 0.00000 0.00000 -0.00000 0.00000 2.58507 R31 2.61351 -0.00000 -0.00000 0.00000 -0.00000 2.61351 R32 2.04971 -0.00000 -0.00000 0.00000 -0.00000 2.04971 R33 2.65045 -0.00000 0.00000 -0.00000 0.00000 2.65045 R34 2.04501 -0.00000 -0.00000 0.00000 -0.00000 2.04501 R35 2.77691 -0.00000 0.00000 0.00000 0.00000 2.77691 R36 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65089 0.00000 0.00000 0.00000 0.00000 2.65089 R38 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R39 2.05043 -0.00000 -0.00000 0.00000 -0.00000 2.05043 R40 2.64911 0.00000 0.00000 -0.00000 0.00000 2.64911 R41 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.65033 0.00000 -0.00000 -0.00000 -0.00000 2.65033 R43 2.70204 0.00000 0.00000 -0.00000 0.00000 2.70204 R44 2.61881 0.00000 -0.00000 0.00000 -0.00000 2.61881 R45 2.05045 0.00000 0.00000 -0.00000 0.00000 2.05045 R46 2.04968 -0.00000 -0.00000 0.00000 -0.00000 2.04968 A1 1.55103 -0.00000 0.00000 0.00000 0.00000 1.55103 A2 1.90083 0.00000 0.00000 -0.00000 0.00000 1.90083 A3 1.78705 -0.00000 0.00000 -0.00000 0.00000 1.78705 A4 1.78447 -0.00000 -0.00000 0.00000 -0.00000 1.78447 A5 1.91671 0.00000 0.00000 -0.00000 0.00000 1.91671 A6 2.10902 -0.00000 0.00000 -0.00000 0.00000 2.10902 A7 2.24911 -0.00000 -0.00000 0.00000 -0.00000 2.24911 A8 1.95611 -0.00000 0.00000 -0.00000 0.00000 1.95611 A9 2.01136 0.00000 0.00000 -0.00000 0.00000 2.01136 A10 2.15077 -0.00000 0.00000 -0.00000 0.00000 2.15077 A11 2.12102 -0.00000 -0.00000 0.00000 -0.00000 2.12102 A12 1.92506 -0.00000 -0.00000 0.00000 -0.00000 1.92506 A13 2.21936 -0.00000 -0.00000 -0.00000 -0.00000 2.21936 A14 2.13876 0.00000 0.00000 0.00000 0.00000 2.13876 A15 1.93081 -0.00000 -0.00000 0.00000 -0.00000 1.93081 A16 1.88049 0.00000 0.00000 0.00000 0.00000 1.88049 A17 1.91743 -0.00000 -0.00000 -0.00000 -0.00000 1.91743 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.88931 0.00000 0.00000 -0.00000 0.00000 1.88931 A20 1.91746 -0.00000 0.00000 -0.00000 0.00000 1.91747 A21 1.82851 0.00000 0.00000 0.00000 0.00000 1.82851 A22 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A23 1.96026 0.00000 0.00000 -0.00000 0.00000 1.96026 A24 1.90570 -0.00000 0.00000 -0.00000 -0.00000 1.90570 A25 1.94711 -0.00000 -0.00000 -0.00000 -0.00000 1.94711 A26 1.86949 0.00000 -0.00000 0.00000 -0.00000 1.86949 A27 2.08515 -0.00000 -0.00000 -0.00000 -0.00000 2.08515 A28 2.12375 0.00000 0.00000 -0.00000 0.00000 2.12375 A29 2.06941 -0.00000 -0.00000 0.00000 0.00000 2.06941 A30 2.07560 0.00000 -0.00000 -0.00000 -0.00000 2.07560 A31 2.13280 0.00000 0.00000 -0.00000 0.00000 2.13280 A32 2.07284 -0.00000 -0.00000 0.00000 -0.00000 2.07284 A33 2.06716 -0.00000 -0.00000 0.00000 -0.00000 2.06716 A34 2.09113 -0.00000 -0.00000 -0.00000 -0.00000 2.09113 A35 2.12384 0.00000 0.00000 -0.00000 0.00000 2.12384 A36 2.06820 0.00000 0.00000 -0.00000 0.00000 2.06820 A37 2.06723 -0.00000 -0.00000 0.00000 0.00000 2.06723 A38 2.14659 -0.00000 -0.00000 0.00000 -0.00000 2.14658 A39 2.09660 -0.00000 -0.00000 0.00000 -0.00000 2.09660 A40 2.05565 -0.00000 -0.00000 0.00000 -0.00000 2.05565 A41 2.09785 -0.00000 -0.00000 0.00000 -0.00000 2.09785 A42 2.12842 0.00000 0.00000 -0.00000 0.00000 2.12842 A43 2.22259 -0.00000 0.00000 0.00000 0.00000 2.22259 A44 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 A45 2.01299 0.00000 0.00000 -0.00000 0.00000 2.01299 A46 1.96756 0.00000 -0.00000 0.00000 -0.00000 1.96756 A47 2.19511 -0.00000 0.00000 -0.00000 0.00000 2.19511 A48 2.11912 -0.00000 0.00000 -0.00000 0.00000 2.11912 A49 1.95000 -0.00000 0.00000 -0.00000 0.00000 1.95000 A50 2.10203 -0.00000 -0.00000 -0.00000 -0.00000 2.10202 A51 2.23104 0.00000 0.00000 0.00000 0.00000 2.23105 A52 2.00001 0.00000 -0.00000 0.00000 -0.00000 2.00000 A53 2.09664 -0.00000 -0.00000 -0.00000 -0.00000 2.09664 A54 2.18645 -0.00000 0.00000 0.00000 0.00000 2.18645 A55 2.12165 -0.00000 0.00000 0.00000 0.00000 2.12165 A56 2.07935 0.00000 -0.00000 -0.00000 -0.00000 2.07935 A57 2.08218 0.00000 -0.00000 -0.00000 -0.00000 2.08218 A58 2.10434 0.00000 0.00000 -0.00000 0.00000 2.10434 A59 2.10718 -0.00000 0.00000 -0.00000 0.00000 2.10718 A60 2.07160 -0.00000 -0.00000 0.00000 -0.00000 2.07160 A61 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A62 2.10190 -0.00000 -0.00000 -0.00000 -0.00000 2.10190 A63 2.09325 -0.00000 -0.00000 0.00000 -0.00000 2.09325 A64 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A65 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A66 2.09284 -0.00000 0.00000 0.00000 0.00000 2.09284 A67 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A68 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A69 2.10282 -0.00000 -0.00000 -0.00000 -0.00000 2.10282 A70 2.10506 -0.00000 0.00000 -0.00000 0.00000 2.10506 A71 2.07833 0.00000 -0.00000 -0.00000 -0.00000 2.07833 A72 2.09979 0.00000 -0.00000 0.00000 -0.00000 2.09979 A73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00726 0.00000 0.00000 -0.00000 0.00000 -0.00726 D2 3.07784 0.00000 0.00000 -0.00000 0.00000 3.07784 D3 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D4 3.12661 -0.00000 0.00001 0.00000 0.00001 3.12662 D5 -2.87952 -0.00000 0.00001 -0.00000 0.00000 -2.87952 D6 -0.81659 -0.00000 0.00001 -0.00000 0.00000 -0.81659 D7 1.28720 -0.00000 0.00001 -0.00000 0.00000 1.28720 D8 0.00370 -0.00000 -0.00000 -0.00000 -0.00000 0.00370 D9 3.13641 0.00000 0.00000 -0.00000 0.00000 3.13641 D10 -0.01131 0.00000 0.00000 -0.00000 0.00000 -0.01131 D11 3.12981 0.00000 0.00000 0.00000 0.00000 3.12981 D12 -0.01206 -0.00000 -0.00000 -0.00000 -0.00000 -0.01206 D13 -3.02690 -0.00000 -0.00000 0.00000 0.00000 -3.02690 D14 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D15 -3.12772 -0.00000 -0.00000 0.00000 0.00000 -3.12772 D16 0.01550 0.00000 -0.00000 0.00000 0.00000 0.01550 D17 -3.12565 0.00000 0.00000 -0.00000 0.00000 -3.12565 D18 3.01724 -0.00000 0.00000 -0.00000 -0.00000 3.01723 D19 -0.12391 -0.00000 0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 -0.00000 -0.00000 -0.00000 -0.00000 1.75012 D21 -0.35969 0.00000 -0.00000 -0.00000 -0.00000 -0.35969 D22 -2.44819 -0.00000 -0.00000 -0.00000 -0.00000 -2.44819 D23 -1.23814 -0.00000 -0.00000 0.00000 -0.00000 -1.23814 D24 2.93524 0.00000 -0.00000 0.00000 -0.00000 2.93524 D25 0.84674 0.00000 -0.00000 0.00000 -0.00000 0.84674 D26 0.01244 -0.00000 -0.00000 0.00000 -0.00000 0.01244 D27 -3.07544 -0.00000 -0.00000 0.00000 -0.00000 -3.07544 D28 -0.01246 0.00000 0.00000 -0.00000 0.00000 -0.01246 D29 -3.14044 0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D30 1.20773 -0.00000 -0.00000 -0.00000 -0.00000 1.20773 D31 -0.88738 0.00000 -0.00000 0.00000 -0.00000 -0.88738 D32 -2.95035 0.00000 0.00000 -0.00000 0.00000 -2.95035 D33 -2.99444 -0.00000 -0.00000 0.00000 -0.00000 -2.99444 D34 1.19364 -0.00000 -0.00000 0.00000 -0.00000 1.19364 D35 -0.86933 0.00000 0.00000 -0.00000 0.00000 -0.86933 D36 -0.89402 0.00000 0.00000 -0.00000 0.00000 -0.89402 D37 -2.98913 0.00000 -0.00000 0.00000 -0.00000 -2.98913 D38 1.23109 0.00000 0.00000 -0.00000 0.00000 1.23109 D39 -0.08429 -0.00000 0.00000 -0.00000 -0.00000 -0.08429 D40 -3.11844 -0.00000 -0.00000 -0.00000 -0.00000 -3.11844 D41 1.93211 0.00000 0.00000 -0.00000 0.00000 1.93211 D42 -1.10205 0.00000 0.00000 -0.00000 -0.00000 -1.10205 D43 -2.24009 -0.00000 0.00000 -0.00000 -0.00000 -2.24009 D44 1.00894 -0.00000 0.00000 -0.00000 -0.00000 1.00894 D45 0.13404 -0.00000 -0.00001 0.00000 -0.00001 0.13404 D46 -3.00955 -0.00000 -0.00001 0.00000 -0.00000 -3.00955 D47 -1.91296 -0.00000 -0.00001 0.00000 -0.00001 -1.91296 D48 1.22664 -0.00000 -0.00001 0.00000 -0.00000 1.22663 D49 2.28567 -0.00000 -0.00001 0.00000 -0.00001 2.28567 D50 -0.85791 -0.00000 -0.00001 0.00000 -0.00000 -0.85792 D51 -3.06400 -0.00000 -0.00000 0.00000 -0.00000 -3.06400 D52 0.00990 -0.00000 -0.00000 0.00000 -0.00000 0.00990 D53 -0.02649 -0.00000 -0.00000 0.00000 -0.00000 -0.02649 D54 3.04741 -0.00000 -0.00000 0.00000 -0.00000 3.04741 D55 0.02297 0.00000 0.00000 -0.00000 0.00000 0.02297 D56 3.11062 -0.00000 0.00000 -0.00000 0.00000 3.11062 D57 -3.01212 0.00000 0.00000 0.00000 0.00000 -3.01212 D58 0.07553 -0.00000 0.00000 -0.00000 0.00000 0.07553 D59 3.13736 -0.00000 -0.00000 0.00000 -0.00000 3.13736 D60 -0.05393 0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.06111 0.00000 0.00000 0.00000 0.00000 0.06111 D62 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D63 -3.10520 0.00000 0.00000 -0.00000 0.00000 -3.10520 D64 0.08696 0.00000 0.00000 -0.00000 0.00000 0.08696 D65 0.08676 -0.00000 -0.00000 -0.00000 -0.00000 0.08676 D66 -3.00426 -0.00000 -0.00000 -0.00000 -0.00000 -3.00426 D67 -0.03786 0.00000 0.00000 -0.00000 0.00000 -0.03786 D68 3.05071 0.00000 0.00000 -0.00000 0.00000 3.05071 D69 3.04352 -0.00000 -0.00000 -0.00000 -0.00000 3.04351 D70 -0.04286 0.00000 -0.00000 0.00000 -0.00000 -0.04286 D71 0.06879 -0.00000 0.00000 -0.00000 -0.00000 0.06879 D72 -3.13387 0.00000 0.00000 -0.00000 0.00000 -3.13387 D73 -3.07084 -0.00000 -0.00000 0.00000 -0.00000 -3.07084 D74 0.00968 -0.00000 0.00000 -0.00000 0.00000 0.00968 D75 0.00682 0.00000 -0.00000 -0.00000 -0.00000 0.00682 D76 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D77 -3.11810 -0.00000 -0.00001 0.00000 -0.00001 -3.11811 D78 0.00907 -0.00000 -0.00000 0.00000 -0.00000 0.00906 D79 -2.99510 -0.00000 -0.00007 -0.00000 -0.00007 -2.99518 D80 0.14416 -0.00000 -0.00007 -0.00000 -0.00007 0.14409 D81 0.16165 -0.00000 -0.00008 -0.00000 -0.00008 0.16158 D82 -2.98226 -0.00000 -0.00007 -0.00000 -0.00007 -2.98234 D83 -3.13921 0.00000 -0.00000 -0.00000 -0.00000 -3.13921 D84 0.01442 -0.00000 -0.00001 -0.00000 -0.00001 0.01441 D85 0.00471 0.00000 -0.00000 -0.00000 -0.00000 0.00471 D86 -3.12484 -0.00000 -0.00001 -0.00000 -0.00001 -3.12485 D87 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D88 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D89 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D90 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D91 -0.00181 -0.00000 0.00000 -0.00000 0.00000 -0.00181 D92 -3.13927 -0.00000 -0.00000 0.00000 -0.00000 -3.13928 D93 3.12799 0.00000 0.00001 0.00000 0.00001 3.12799 D94 -0.00948 0.00000 0.00000 0.00000 0.00000 -0.00947 D95 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D96 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D97 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D98 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00367 D99 0.00179 0.00000 -0.00000 -0.00000 -0.00000 0.00179 D100 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D101 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D102 -0.00168 0.00000 0.00000 -0.00000 0.00000 -0.00168 D103 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D104 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.13886 -0.00000 -0.00000 -0.00000 -0.00000 -3.13887 D106 0.00080 0.00000 -0.00000 0.00000 -0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.344834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183379 5.330483 7.762776 2 9 0 -0.085430 7.402317 1.271802 3 9 0 2.977808 10.137398 4.855356 4 8 0 2.686753 5.905090 5.076836 5 1 0 1.737210 5.731748 5.019504 6 7 0 4.841358 6.199042 1.554292 7 7 0 4.816780 8.211950 2.588410 8 7 0 4.679062 7.212155 3.487293 9 7 0 1.868450 7.711925 8.779726 10 7 0 -0.065132 9.160822 15.984451 11 6 0 4.913715 7.552487 1.448851 12 6 0 4.684531 6.024119 2.853229 13 6 0 4.398428 7.496481 4.869283 14 6 0 2.892465 7.298141 5.172279 15 6 0 2.048346 8.086319 4.118993 16 6 0 1.300383 7.382516 3.171697 17 6 0 0.629439 8.091637 2.183966 18 6 0 0.632474 9.490143 2.152824 19 6 0 1.408763 10.168289 3.072658 20 6 0 2.117864 9.476109 4.015724 21 6 0 2.532532 7.827719 6.501214 22 6 0 2.184411 7.103450 7.626807 23 6 0 1.763778 5.489006 9.390292 24 6 0 1.641517 6.834695 9.766254 25 6 0 1.279410 7.311332 11.108288 26 6 0 1.204759 6.437414 12.202039 27 6 0 0.858222 6.909001 13.459214 28 6 0 0.582617 8.272000 13.636564 29 6 0 0.658046 9.155941 12.550313 30 6 0 1.004942 8.673832 11.298228 31 6 0 0.225465 8.762348 14.931362 32 1 0 5.049363 8.067158 0.507477 33 1 0 4.572564 5.086240 3.376129 34 1 0 1.275539 6.299607 3.144240 35 1 0 -0.014666 9.994916 1.435335 36 1 0 2.538624 8.905150 6.626075 37 1 0 1.608862 4.611580 10.004473 38 1 0 1.427400 5.381966 12.084681 39 1 0 0.803231 6.231094 14.304453 40 1 0 0.443711 10.209816 12.694359 41 1 0 1.066025 9.347126 10.450055 42 1 0 4.693550 8.525397 5.062597 43 1 0 4.968452 6.820044 5.510599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181416 0.000000 3 F 5.673680 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808135 4.489776 4.579932 0.966937 0.000000 6 N 6.809151 5.079460 5.466305 4.139692 4.675660 7 N 6.481645 5.140100 3.496886 4.006355 4.641699 8 N 5.296120 5.257846 3.650056 2.864326 3.632323 9 N 2.608569 7.764175 4.744921 4.200674 4.251775 10 N 9.344690 14.817381 11.578858 11.711051 11.629146 11 C 7.228948 5.004533 4.694015 4.564598 5.114180 12 C 5.553426 5.210841 4.882671 2.991607 3.669459 13 C 4.239139 5.749410 2.998800 2.346366 3.196706 14 C 3.329439 4.908404 2.858164 1.411389 1.952317 15 C 4.570561 3.623169 2.369189 2.466330 2.540025 16 C 5.105735 2.351695 3.638384 2.781073 2.515997 17 C 6.415749 1.348422 4.103206 4.169200 3.851819 18 C 7.153996 2.377100 3.636373 5.061869 4.854259 19 C 6.782448 3.623023 2.375051 4.881071 4.856025 20 C 5.588463 4.084633 1.371783 3.768524 3.895217 21 C 2.819511 5.863569 2.870842 2.397736 2.687210 22 C 1.778174 6.754819 4.185123 2.861951 2.979863 23 C 1.688195 8.543430 6.606592 4.430678 4.377604 24 C 2.563238 8.686786 6.067161 4.893600 4.874144 25 C 3.991663 9.931139 7.068972 6.351106 6.306977 26 C 4.678680 11.048334 8.414709 7.297135 7.236731 27 C 6.057818 12.233839 9.430883 8.638033 8.566635 28 C 6.761387 12.413298 9.291193 9.126806 9.057576 29 C 6.315163 11.438215 8.096723 8.398603 8.342828 30 C 5.006608 10.165376 6.895276 7.014281 6.972406 31 C 8.185337 13.730619 10.535277 10.551471 10.474485 32 H 8.266960 5.233766 5.242260 5.579920 6.064890 33 H 5.001053 5.611534 5.499596 2.668184 3.340149 34 H 4.805648 2.564026 4.533682 2.425303 2.013012 35 H 8.162404 2.598715 4.546619 6.106134 5.838659 36 H 3.767829 6.149179 2.201537 3.379710 3.646068 37 H 2.423241 9.323002 7.676072 5.207362 5.110887 38 H 4.387826 11.103550 8.790964 7.139294 7.080611 39 H 6.746068 13.115314 10.453393 9.423526 9.345155 40 H 7.152261 11.774414 8.238741 9.032638 8.979400 41 H 4.960179 9.452431 5.964905 6.583756 6.558378 42 H 4.878464 6.202426 2.363318 3.300522 4.067712 43 H 3.879140 6.621795 3.923882 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958259 6.875687 6.013248 0.000000 10 N 15.526599 14.289413 13.508650 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448603 12 C 1.320012 2.207765 1.346662 6.775128 14.311785 13 C 3.587297 2.426787 1.438573 4.662485 12.092988 14 C 4.253943 3.348793 2.457336 3.772731 11.363099 15 C 4.235613 3.165864 2.843215 4.679206 12.100018 16 C 4.068798 3.659677 3.397661 5.646344 13.007446 17 C 4.660329 4.208547 4.344145 6.721859 13.859256 18 C 5.376271 4.396809 4.831658 6.971767 13.853123 19 C 5.462880 3.959335 4.427810 6.230222 13.034637 20 C 4.920898 3.304462 3.458968 5.086283 12.170263 21 C 5.696956 4.547027 3.751030 2.376138 9.922540 22 C 6.689751 5.791682 4.834323 1.341378 8.896259 23 C 8.448583 7.937307 6.805404 2.307621 7.765956 24 C 8.836252 7.968724 6.985306 1.339503 6.854888 25 C 10.256876 9.268896 8.345480 2.435086 5.385663 26 C 11.254163 10.421973 9.413702 3.711750 4.830757 27 C 12.573646 11.642260 10.683160 4.854158 3.507150 28 C 12.977494 11.831883 10.995992 5.055288 2.592712 29 C 12.130781 10.836314 10.103722 4.215162 3.509460 30 C 10.760436 9.518633 8.754791 2.830860 4.831449 31 C 14.381342 13.180727 12.377574 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336796 33 H 2.151667 3.232678 2.131482 6.588270 14.038526 34 H 3.905524 4.062806 3.540395 5.839939 13.223273 35 H 6.164721 5.277444 5.829697 7.918222 14.573092 36 H 6.192624 4.687564 4.159285 2.551692 9.717207 37 H 9.185567 8.845982 7.659161 3.343580 7.697921 38 H 11.100082 10.472625 9.372192 4.067673 5.631661 39 H 13.374382 12.541851 11.532367 5.818089 3.487084 40 H 12.630388 11.191309 10.568549 4.857334 3.490561 41 H 10.163571 8.784204 8.129710 2.471390 5.651882 42 H 4.212123 2.497006 2.050950 4.739196 11.930453 43 H 4.006765 3.240308 2.081169 4.592674 11.854020 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195719 1.548893 0.000000 15 C 3.952844 3.578309 2.536480 1.563065 0.000000 16 C 4.006652 3.660481 3.534497 2.558158 1.397196 17 C 4.380194 4.600686 4.665878 3.831571 2.399511 18 C 4.751749 5.378016 5.053341 4.362286 2.800221 19 C 4.665175 5.287055 4.393690 3.853249 2.416295 20 C 4.255108 4.455941 3.138226 2.584796 1.395355 21 C 5.592151 4.603462 2.500897 1.475152 2.444645 22 C 6.768891 5.495689 3.558129 2.562022 3.645450 23 C 8.789001 7.179856 5.604539 4.726367 5.883333 24 C 8.966699 7.596504 5.658520 4.783750 5.798589 25 C 10.323326 9.022071 6.977660 6.151287 7.074045 26 C 11.429383 9.983980 8.067865 7.280572 8.292536 27 C 12.692908 11.309755 9.309409 8.541830 9.489057 28 C 12.954400 11.754105 9.593074 8.827680 9.631563 29 C 11.996843 10.956930 8.703016 7.929656 8.611863 30 C 10.655804 9.585320 7.364322 6.556106 7.278413 31 C 14.325556 13.162919 10.966379 10.222353 10.985774 32 H 1.081421 3.132039 4.446880 5.196535 4.695691 33 H 3.148517 1.079619 2.840615 3.307778 3.990488 34 H 4.204804 3.432463 3.763073 2.779291 2.177088 35 H 5.500417 6.313486 6.124506 5.448738 3.885972 36 H 5.854435 5.209570 2.920537 2.195724 2.682596 37 H 9.631701 7.911719 6.517247 5.675857 6.848783 38 H 11.401160 9.810248 8.084563 7.321165 8.435122 39 H 13.561293 12.092884 10.175906 9.428684 10.427644 40 H 12.389664 11.504453 9.177896 8.429468 8.978920 41 H 9.952242 9.046973 6.758314 5.948877 6.529697 42 H 3.748892 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788498 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789639 2.389477 1.381521 0.000000 20 C 2.400789 2.736331 2.382641 1.367958 0.000000 21 C 3.578000 4.725468 5.028158 4.300711 3.011113 22 C 4.550537 5.746214 6.170033 5.543928 4.321326 23 C 6.516980 7.745421 8.346849 7.869830 6.701369 24 C 6.626059 7.752116 8.126124 7.481394 6.346067 25 C 7.936938 8.981919 9.239377 8.529378 7.462823 26 C 9.080167 10.170016 10.518241 9.864413 8.779703 27 C 10.307896 11.339409 11.599470 10.899844 9.866927 28 C 10.527099 11.454115 11.548275 10.764504 9.816692 29 C 9.566403 10.420879 10.402891 9.561086 8.664456 30 C 8.233790 9.140555 9.189316 8.369975 7.410608 31 C 11.889033 12.771420 12.805717 12.000238 11.101432 32 H 4.649909 4.727255 4.923511 4.924314 4.783997 33 H 4.002730 5.099206 6.034497 5.994076 5.070068 34 H 1.083542 2.133295 3.402347 3.871637 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387514 36 H 3.972957 4.902971 4.897510 3.936862 2.704990 37 H 7.379707 8.615707 9.295274 8.886344 7.732260 38 H 9.135624 10.295787 10.777329 10.204205 9.074515 39 H 11.203177 12.263687 12.582235 11.917272 10.868133 40 H 9.970386 10.723318 10.567759 9.670066 8.869037 41 H 7.542487 8.372281 8.309781 7.430865 6.521013 42 H 4.049107 4.999167 5.088208 4.177174 2.938360 43 H 4.386522 5.613419 6.099574 5.461290 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795700 2.427600 0.000000 24 C 3.527108 2.223555 1.402560 0.000000 25 C 4.802302 3.603186 2.550882 1.469477 0.000000 26 C 6.016256 4.726105 3.019586 2.506319 1.401997 27 C 7.215339 5.984443 4.403696 3.775847 2.422007 28 C 7.410316 6.328383 5.212584 4.262208 2.792952 29 C 6.470663 5.548281 4.965359 3.755847 2.422418 30 C 5.104977 4.163722 3.789350 2.476813 1.402789 31 C 8.789965 7.742476 6.616996 5.692046 4.222812 32 H 6.505125 7.734439 9.815617 9.942702 11.276570 33 H 4.630723 5.276426 6.649936 7.244434 8.693801 34 H 3.896721 4.643880 6.317326 6.653670 8.028055 35 H 6.070262 7.178498 9.313829 9.062789 10.121377 36 H 1.084658 2.091184 4.462210 3.866821 4.920987 37 H 4.844537 3.491987 1.082171 2.236080 2.935235 38 H 6.195009 4.838307 2.717415 2.744334 2.167417 39 H 8.150474 6.874563 5.061850 4.654278 3.407217 40 H 6.956479 6.193514 5.911471 4.626011 3.408111 41 H 4.478011 3.775658 4.061410 2.666662 2.150177 42 H 2.688191 3.859130 6.044186 5.856430 7.048453 43 H 2.816102 3.508496 5.205153 5.401788 6.721943 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794741 2.432059 1.402492 0.000000 30 C 2.420406 2.793924 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417722 13.662155 13.869633 12.864642 11.539745 33 H 9.542770 10.898962 11.460597 10.772723 9.399915 34 H 9.059123 10.341382 10.698567 9.849576 8.496922 35 H 11.404592 12.444214 12.336741 11.166877 10.003076 36 H 6.241817 7.314379 7.305738 6.220616 4.922876 37 H 2.885526 4.216258 5.257750 5.294957 4.305858 38 H 1.085040 2.131932 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159207 1.085053 2.150211 41 H 3.399282 3.878489 3.397562 2.148042 1.084645 42 H 8.216019 9.371534 9.511934 8.529289 7.246445 43 H 7.686817 8.948876 9.347462 8.578671 7.255522 31 32 33 34 35 31 C 0.000000 32 H 15.225037 0.000000 33 H 12.881554 4.164418 0.000000 34 H 12.087348 4.931380 3.520853 0.000000 35 H 13.554321 5.497414 6.993173 4.270866 0.000000 36 H 8.622580 6.666580 5.411389 4.528511 5.886481 37 H 6.589150 10.675720 7.276247 7.072717 10.249208 38 H 4.579871 12.424192 9.263822 8.988694 11.694761 39 H 2.670969 14.551883 11.616661 11.170412 13.433149 40 H 2.673383 13.203147 11.407360 10.353088 11.270399 41 H 4.596806 10.787036 8.971699 7.918724 9.102345 42 H 10.835703 4.591918 3.832311 4.507442 6.122403 43 H 10.724703 5.156847 2.778266 4.416799 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591208 2.225689 0.000000 39 H 8.313822 4.664942 2.457232 0.000000 40 H 6.550945 6.319280 4.964623 4.307190 0.000000 41 H 4.121494 4.787339 4.304078 4.963376 2.483628 42 H 2.689309 7.018219 8.358143 10.286413 8.896189 43 H 3.390578 6.029848 7.604320 9.748220 9.141676 41 42 43 41 H 0.000000 42 H 6.546669 0.000000 43 H 6.783311 1.784518 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396539 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4996441325 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4548452101 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000064 -0.000037 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2671 761. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2542 364. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000369 -0.000000019 -0.000000097 2 9 -0.000000615 0.000000139 0.000000196 3 9 -0.000000530 0.000000325 0.000000186 4 8 -0.000000010 0.000000250 -0.000000202 5 1 0.000000079 0.000000110 -0.000000119 6 7 -0.000000408 0.000000797 -0.000000430 7 7 -0.000000537 0.000000728 -0.000000226 8 7 -0.000000343 0.000000621 -0.000000324 9 7 0.000000204 -0.000000366 0.000000059 10 7 0.000000785 -0.000001072 0.000000371 11 6 -0.000000600 0.000000839 -0.000000305 12 6 -0.000000238 0.000000683 -0.000000382 13 6 -0.000000185 0.000000472 -0.000000228 14 6 -0.000000211 0.000000160 0.000000026 15 6 -0.000000266 0.000000128 0.000000171 16 6 -0.000000400 0.000000177 0.000000030 17 6 -0.000000633 0.000000101 0.000000204 18 6 -0.000000920 -0.000000072 0.000000168 19 6 -0.000000692 0.000000912 0.000000352 20 6 -0.000000504 0.000000009 0.000000228 21 6 -0.000000117 0.000000053 0.000000121 22 6 0.000000166 -0.000000005 -0.000000092 23 6 0.000000572 -0.000000219 -0.000000241 24 6 0.000000429 -0.000000195 -0.000000109 25 6 0.000000511 -0.000000489 0.000000048 26 6 0.000000752 -0.000000567 -0.000000012 27 6 0.000000827 -0.000000728 0.000000084 28 6 0.000000655 -0.000000803 0.000000202 29 6 0.000000403 -0.000000686 0.000000273 30 6 0.000000325 -0.000000536 0.000000222 31 6 0.000000719 -0.000000925 0.000000346 32 1 -0.000000770 0.000000930 -0.000000283 33 1 -0.000000058 0.000000626 -0.000000483 34 1 -0.000000246 0.000000193 -0.000000011 35 1 -0.000000951 0.000000217 0.000000398 36 1 -0.000000202 0.000000009 0.000000054 37 1 0.000000747 -0.000000297 -0.000000217 38 1 0.000000866 -0.000000520 -0.000000103 39 1 0.000001002 -0.000000806 0.000000032 40 1 0.000000277 -0.000000727 0.000000408 41 1 0.000000143 -0.000000463 0.000000289 42 1 -0.000000330 0.000000498 -0.000000208 43 1 -0.000000063 0.000000516 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001072 RMS 0.000000458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000058 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 DE= -1.09D-11 DEPred=-2.34D-11 R= 4.65D-01 Trust test= 4.65D-01 RLast= 1.48D-04 DXMaxT set to 8.40D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00024 0.00251 0.00563 0.00662 0.01117 Eigenvalues --- 0.01311 0.01406 0.01484 0.01572 0.01795 Eigenvalues --- 0.01826 0.01836 0.01924 0.02021 0.02054 Eigenvalues --- 0.02062 0.02123 0.02128 0.02144 0.02164 Eigenvalues --- 0.02169 0.02176 0.02196 0.02200 0.02239 Eigenvalues --- 0.02292 0.02379 0.02407 0.02457 0.02466 Eigenvalues --- 0.02551 0.03900 0.04627 0.05438 0.05518 Eigenvalues --- 0.05755 0.06387 0.06569 0.07298 0.07673 Eigenvalues --- 0.07996 0.08383 0.09238 0.12542 0.12868 Eigenvalues --- 0.15281 0.15771 0.15794 0.15878 0.15987 Eigenvalues --- 0.16001 0.16005 0.16015 0.16022 0.16155 Eigenvalues --- 0.16176 0.16481 0.19442 0.21386 0.22030 Eigenvalues --- 0.22952 0.23181 0.23369 0.23679 0.23818 Eigenvalues --- 0.24001 0.24605 0.24735 0.24808 0.24992 Eigenvalues --- 0.25011 0.25323 0.25745 0.25906 0.26187 Eigenvalues --- 0.27084 0.29771 0.32855 0.33770 0.34390 Eigenvalues --- 0.34412 0.34902 0.35078 0.35270 0.35298 Eigenvalues --- 0.35316 0.35386 0.35468 0.35558 0.35741 Eigenvalues --- 0.35914 0.36051 0.36403 0.37088 0.40315 Eigenvalues --- 0.40700 0.41489 0.41681 0.42128 0.42356 Eigenvalues --- 0.43427 0.44058 0.44798 0.44895 0.45438 Eigenvalues --- 0.45877 0.46440 0.46610 0.46856 0.48597 Eigenvalues --- 0.48869 0.51500 0.52221 0.52467 0.53210 Eigenvalues --- 0.53587 0.54349 0.54852 0.56551 0.57773 Eigenvalues --- 0.60130 0.67099 1.26299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.53955604D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59951 0.40049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 -0.00000 0.00000 -0.00000 -0.00000 3.36026 R2 3.19023 -0.00000 0.00000 -0.00000 -0.00000 3.19022 R3 2.54815 0.00000 -0.00000 0.00000 0.00000 2.54815 R4 2.59229 0.00000 0.00000 0.00000 0.00000 2.59229 R5 1.82725 -0.00000 -0.00000 -0.00000 -0.00000 1.82725 R6 2.66714 -0.00000 0.00000 -0.00000 -0.00000 2.66714 R7 2.56903 0.00000 0.00000 -0.00000 -0.00000 2.56903 R8 2.49446 0.00000 -0.00000 0.00000 0.00000 2.49446 R9 2.55396 -0.00000 0.00000 -0.00000 -0.00000 2.55396 R10 2.49478 0.00000 -0.00000 0.00000 0.00000 2.49478 R11 2.54482 -0.00000 0.00000 -0.00000 -0.00000 2.54482 R12 2.71851 0.00000 0.00000 0.00000 0.00000 2.71851 R13 2.53484 -0.00000 0.00000 -0.00000 0.00000 2.53484 R14 2.53129 -0.00000 0.00000 -0.00000 -0.00000 2.53129 R15 2.19747 -0.00000 0.00000 -0.00000 -0.00000 2.19747 R16 2.04359 0.00000 -0.00000 0.00000 0.00000 2.04359 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92698 0.00000 -0.00000 -0.00000 -0.00000 2.92698 R19 2.05549 -0.00000 -0.00000 -0.00000 -0.00000 2.05549 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95376 -0.00000 -0.00000 -0.00000 -0.00000 2.95376 R22 2.78763 -0.00000 0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 0.00000 -0.00000 0.00000 0.00000 2.64032 R24 2.63684 0.00000 -0.00000 0.00000 0.00000 2.63684 R25 2.62436 0.00000 0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 0.00000 -0.00000 0.00000 0.00000 2.04760 R27 2.64345 0.00000 0.00000 -0.00000 0.00000 2.64345 R28 2.61070 0.00000 -0.00000 0.00000 0.00000 2.61070 R29 2.06004 0.00000 -0.00000 0.00000 0.00000 2.06004 R30 2.58507 0.00000 -0.00000 0.00000 0.00000 2.58507 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R33 2.65045 -0.00000 -0.00000 0.00000 0.00000 2.65045 R34 2.04501 -0.00000 0.00000 -0.00000 -0.00000 2.04501 R35 2.77691 -0.00000 -0.00000 -0.00000 -0.00000 2.77691 R36 2.64939 -0.00000 -0.00000 -0.00000 -0.00000 2.64939 R37 2.65089 -0.00000 -0.00000 -0.00000 -0.00000 2.65089 R38 2.62051 -0.00000 0.00000 -0.00000 0.00000 2.62051 R39 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.64911 -0.00000 -0.00000 -0.00000 -0.00000 2.64911 R41 2.05017 -0.00000 -0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 0.00000 0.00000 0.00000 0.00000 2.65033 R43 2.70204 0.00000 -0.00000 0.00000 0.00000 2.70204 R44 2.61881 -0.00000 0.00000 -0.00000 0.00000 2.61881 R45 2.05045 -0.00000 -0.00000 0.00000 -0.00000 2.05045 R46 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 A1 1.55103 -0.00000 -0.00000 -0.00000 -0.00000 1.55103 A2 1.90083 0.00000 -0.00000 0.00000 0.00000 1.90083 A3 1.78705 -0.00000 -0.00000 -0.00000 -0.00000 1.78705 A4 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A5 1.91671 0.00000 -0.00000 0.00000 0.00000 1.91671 A6 2.10902 0.00000 -0.00000 0.00000 0.00000 2.10902 A7 2.24911 -0.00000 0.00000 -0.00000 -0.00000 2.24911 A8 1.95611 -0.00000 -0.00000 -0.00000 -0.00000 1.95611 A9 2.01136 0.00000 -0.00000 0.00000 0.00000 2.01136 A10 2.15077 -0.00000 -0.00000 -0.00000 -0.00000 2.15077 A11 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A12 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A13 2.21936 -0.00000 0.00000 -0.00000 -0.00000 2.21936 A14 2.13876 0.00000 -0.00000 0.00000 -0.00000 2.13876 A15 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A16 1.88049 0.00000 -0.00000 0.00000 -0.00000 1.88049 A17 1.91743 0.00000 0.00000 -0.00000 0.00000 1.91743 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.88931 0.00000 -0.00000 0.00000 0.00000 1.88931 A20 1.91747 -0.00000 -0.00000 0.00000 0.00000 1.91747 A21 1.82851 -0.00000 -0.00000 0.00000 0.00000 1.82851 A22 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A23 1.96026 0.00000 -0.00000 0.00000 0.00000 1.96026 A24 1.90570 -0.00000 0.00000 0.00000 0.00000 1.90570 A25 1.94711 0.00000 0.00000 0.00000 0.00000 1.94711 A26 1.86949 -0.00000 0.00000 -0.00000 -0.00000 1.86949 A27 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A28 2.12375 -0.00000 -0.00000 0.00000 0.00000 2.12375 A29 2.06941 0.00000 -0.00000 -0.00000 -0.00000 2.06941 A30 2.07560 0.00000 0.00000 -0.00000 -0.00000 2.07560 A31 2.13280 -0.00000 -0.00000 0.00000 0.00000 2.13280 A32 2.07284 -0.00000 0.00000 -0.00000 -0.00000 2.07284 A33 2.06716 -0.00000 0.00000 -0.00000 -0.00000 2.06716 A34 2.09113 0.00000 0.00000 -0.00000 0.00000 2.09113 A35 2.12384 0.00000 -0.00000 0.00000 0.00000 2.12384 A36 2.06820 0.00000 -0.00000 0.00000 0.00000 2.06820 A37 2.06723 -0.00000 -0.00000 -0.00000 -0.00000 2.06723 A38 2.14658 -0.00000 0.00000 -0.00000 -0.00000 2.14658 A39 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A40 2.05565 -0.00000 0.00000 -0.00000 -0.00000 2.05565 A41 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A42 2.12842 0.00000 -0.00000 0.00000 0.00000 2.12842 A43 2.22259 -0.00000 -0.00000 -0.00000 -0.00000 2.22259 A44 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 0.00000 -0.00000 0.00000 0.00000 2.01299 A46 1.96756 0.00000 0.00000 0.00000 0.00000 1.96756 A47 2.19511 -0.00000 -0.00000 0.00000 0.00000 2.19511 A48 2.11912 -0.00000 -0.00000 -0.00000 -0.00000 2.11912 A49 1.95000 0.00000 -0.00000 0.00000 -0.00000 1.95000 A50 2.10202 -0.00000 0.00000 0.00000 0.00000 2.10202 A51 2.23105 -0.00000 -0.00000 -0.00000 -0.00000 2.23104 A52 2.00000 0.00000 0.00000 -0.00000 0.00000 2.00000 A53 2.09664 0.00000 0.00000 0.00000 0.00000 2.09664 A54 2.18645 -0.00000 -0.00000 -0.00000 -0.00000 2.18645 A55 2.12165 -0.00000 -0.00000 -0.00000 -0.00000 2.12165 A56 2.07935 0.00000 0.00000 0.00000 0.00000 2.07935 A57 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A58 2.10434 0.00000 -0.00000 0.00000 -0.00000 2.10434 A59 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A60 2.07160 -0.00000 0.00000 0.00000 0.00000 2.07160 A61 2.08803 -0.00000 -0.00000 -0.00000 -0.00000 2.08803 A62 2.10190 0.00000 0.00000 -0.00000 0.00000 2.10190 A63 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A64 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A65 2.09105 -0.00000 -0.00000 0.00000 -0.00000 2.09105 A66 2.09284 0.00000 -0.00000 -0.00000 -0.00000 2.09284 A67 2.08745 -0.00000 -0.00000 -0.00000 -0.00000 2.08745 A68 2.09291 0.00000 -0.00000 0.00000 -0.00000 2.09291 A69 2.10282 0.00000 0.00000 -0.00000 0.00000 2.10282 A70 2.10506 -0.00000 -0.00000 -0.00000 -0.00000 2.10506 A71 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A72 2.09979 -0.00000 0.00000 -0.00000 0.00000 2.09979 A73 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 A74 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D1 -0.00726 -0.00000 -0.00000 0.00000 0.00000 -0.00726 D2 3.07784 -0.00000 -0.00000 0.00000 0.00000 3.07784 D3 0.00029 0.00000 -0.00000 -0.00000 -0.00000 0.00029 D4 3.12662 0.00000 -0.00000 -0.00000 -0.00000 3.12662 D5 -2.87952 0.00000 -0.00000 0.00000 0.00000 -2.87952 D6 -0.81659 -0.00000 -0.00000 0.00000 0.00000 -0.81658 D7 1.28720 -0.00000 -0.00000 0.00000 0.00000 1.28720 D8 0.00370 -0.00000 0.00000 -0.00000 0.00000 0.00370 D9 3.13641 0.00000 -0.00000 0.00000 0.00000 3.13641 D10 -0.01131 0.00000 -0.00000 0.00000 0.00000 -0.01131 D11 3.12981 -0.00000 -0.00000 -0.00000 -0.00000 3.12981 D12 -0.01206 0.00000 0.00000 0.00000 0.00000 -0.01206 D13 -3.02690 0.00000 -0.00000 -0.00000 -0.00000 -3.02690 D14 0.00516 -0.00000 -0.00000 0.00000 -0.00000 0.00516 D15 -3.12772 -0.00000 -0.00000 -0.00000 -0.00000 -3.12772 D16 0.01550 -0.00000 -0.00000 -0.00000 -0.00000 0.01550 D17 -3.12565 0.00000 -0.00000 0.00000 0.00000 -3.12565 D18 3.01723 -0.00000 0.00000 0.00000 0.00000 3.01724 D19 -0.12391 0.00000 0.00000 0.00000 0.00000 -0.12391 D20 1.75012 0.00000 0.00000 0.00000 0.00000 1.75012 D21 -0.35969 0.00000 0.00000 0.00000 0.00000 -0.35969 D22 -2.44819 0.00000 0.00000 0.00000 0.00000 -2.44819 D23 -1.23814 0.00000 0.00000 0.00000 0.00000 -1.23814 D24 2.93524 0.00000 0.00000 0.00000 0.00000 2.93524 D25 0.84674 0.00000 0.00000 0.00000 0.00000 0.84674 D26 0.01244 0.00000 0.00000 -0.00000 0.00000 0.01244 D27 -3.07544 0.00000 0.00000 -0.00000 0.00000 -3.07544 D28 -0.01246 0.00000 -0.00000 0.00000 -0.00000 -0.01246 D29 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D30 1.20773 -0.00000 0.00000 0.00000 0.00000 1.20773 D31 -0.88738 -0.00000 0.00000 0.00000 0.00000 -0.88738 D32 -2.95035 0.00000 -0.00000 0.00000 0.00000 -2.95035 D33 -2.99444 -0.00000 0.00000 0.00000 0.00000 -2.99444 D34 1.19364 -0.00000 0.00000 -0.00000 0.00000 1.19364 D35 -0.86933 0.00000 -0.00000 0.00000 0.00000 -0.86933 D36 -0.89402 0.00000 -0.00000 0.00000 0.00000 -0.89401 D37 -2.98913 0.00000 0.00000 0.00000 0.00000 -2.98913 D38 1.23109 0.00000 -0.00000 0.00000 0.00000 1.23109 D39 -0.08429 0.00000 0.00000 0.00000 0.00000 -0.08429 D40 -3.11844 0.00000 0.00000 -0.00000 -0.00000 -3.11844 D41 1.93211 -0.00000 -0.00000 0.00000 0.00000 1.93211 D42 -1.10205 -0.00000 0.00000 0.00000 0.00000 -1.10205 D43 -2.24009 0.00000 0.00000 0.00000 0.00000 -2.24009 D44 1.00894 0.00000 0.00000 -0.00000 0.00000 1.00894 D45 0.13404 0.00000 0.00000 -0.00000 -0.00000 0.13404 D46 -3.00955 0.00000 0.00000 -0.00000 -0.00000 -3.00955 D47 -1.91296 0.00000 0.00000 -0.00000 -0.00000 -1.91297 D48 1.22663 0.00000 0.00000 -0.00000 -0.00000 1.22663 D49 2.28567 0.00000 0.00000 -0.00000 -0.00000 2.28567 D50 -0.85792 0.00000 0.00000 -0.00000 -0.00000 -0.85792 D51 -3.06400 0.00000 0.00000 -0.00000 -0.00000 -3.06400 D52 0.00990 0.00000 0.00000 -0.00000 -0.00000 0.00990 D53 -0.02649 -0.00000 0.00000 -0.00000 -0.00000 -0.02649 D54 3.04741 0.00000 0.00000 -0.00000 0.00000 3.04741 D55 0.02297 -0.00000 -0.00000 0.00000 0.00000 0.02297 D56 3.11062 0.00000 -0.00000 0.00000 0.00000 3.11062 D57 -3.01212 -0.00000 -0.00000 -0.00000 -0.00000 -3.01212 D58 0.07553 0.00000 -0.00000 0.00000 0.00000 0.07553 D59 3.13736 -0.00000 0.00000 0.00000 0.00000 3.13736 D60 -0.05393 0.00000 -0.00000 0.00000 0.00000 -0.05393 D61 0.06111 -0.00000 -0.00000 0.00000 -0.00000 0.06111 D62 -3.13018 0.00000 -0.00000 0.00000 -0.00000 -3.13018 D63 -3.10520 0.00000 -0.00000 -0.00000 -0.00000 -3.10520 D64 0.08696 -0.00000 -0.00000 -0.00000 -0.00000 0.08696 D65 0.08676 -0.00000 0.00000 -0.00000 -0.00000 0.08676 D66 -3.00426 -0.00000 0.00000 -0.00000 -0.00000 -3.00426 D67 -0.03786 0.00000 -0.00000 0.00000 0.00000 -0.03786 D68 3.05071 0.00000 -0.00000 0.00000 0.00000 3.05071 D69 3.04351 0.00000 0.00000 0.00000 0.00000 3.04351 D70 -0.04286 -0.00000 0.00000 -0.00000 -0.00000 -0.04286 D71 0.06879 0.00000 0.00000 0.00000 0.00000 0.06879 D72 -3.13387 0.00000 -0.00000 0.00000 0.00000 -3.13387 D73 -3.07084 0.00000 0.00000 -0.00000 0.00000 -3.07084 D74 0.00968 0.00000 -0.00000 0.00000 0.00000 0.00968 D75 0.00682 -0.00000 0.00000 -0.00000 0.00000 0.00682 D76 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D77 -3.11811 -0.00000 0.00000 -0.00000 0.00000 -3.11810 D78 0.00906 0.00000 0.00000 -0.00000 0.00000 0.00907 D79 -2.99518 0.00000 0.00003 0.00000 0.00003 -2.99515 D80 0.14409 0.00000 0.00003 0.00000 0.00003 0.14412 D81 0.16158 0.00000 0.00003 0.00000 0.00003 0.16161 D82 -2.98234 0.00000 0.00003 0.00000 0.00003 -2.98231 D83 -3.13921 -0.00000 0.00000 0.00000 0.00000 -3.13921 D84 0.01441 0.00000 0.00000 0.00000 0.00000 0.01442 D85 0.00471 -0.00000 0.00000 -0.00000 0.00000 0.00471 D86 -3.12485 0.00000 0.00000 -0.00000 0.00000 -3.12485 D87 3.13948 -0.00000 -0.00000 -0.00000 -0.00000 3.13948 D88 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D89 -0.00438 -0.00000 -0.00000 0.00000 -0.00000 -0.00438 D90 3.13911 0.00000 -0.00000 0.00000 -0.00000 3.13911 D91 -0.00181 0.00000 -0.00000 0.00000 -0.00000 -0.00181 D92 -3.13928 0.00000 0.00000 -0.00000 0.00000 -3.13927 D93 3.12799 0.00000 -0.00000 0.00000 -0.00000 3.12799 D94 -0.00947 -0.00000 -0.00000 0.00000 -0.00000 -0.00947 D95 -0.00147 -0.00000 -0.00000 -0.00000 -0.00000 -0.00147 D96 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D97 3.13602 -0.00000 -0.00000 0.00000 -0.00000 3.13602 D98 -0.00367 -0.00000 -0.00000 0.00000 -0.00000 -0.00367 D99 0.00179 -0.00000 0.00000 0.00000 0.00000 0.00179 D100 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D101 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D102 -0.00168 -0.00000 -0.00000 -0.00000 -0.00000 -0.00168 D103 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D104 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D105 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D106 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.846539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183373 5.330483 7.762775 2 9 0 -0.085435 7.402331 1.271809 3 9 0 2.977822 10.137395 4.855359 4 8 0 2.686750 5.905089 5.076836 5 1 0 1.737206 5.731751 5.019503 6 7 0 4.841350 6.199036 1.554288 7 7 0 4.816783 8.211943 2.588409 8 7 0 4.679062 7.212148 3.487291 9 7 0 1.868455 7.711926 8.779726 10 7 0 -0.065141 9.160819 15.984449 11 6 0 4.913714 7.552481 1.448849 12 6 0 4.684523 6.024112 2.853226 13 6 0 4.398431 7.496473 4.869281 14 6 0 2.892468 7.298139 5.172279 15 6 0 2.048350 8.086321 4.118995 16 6 0 1.300382 7.382522 3.171700 17 6 0 0.629440 8.091647 2.183971 18 6 0 0.632481 9.490153 2.152830 19 6 0 1.408774 10.168296 3.072663 20 6 0 2.117874 9.476111 4.015727 21 6 0 2.532538 7.827718 6.501215 22 6 0 2.184413 7.103450 7.626807 23 6 0 1.763772 5.489007 9.390290 24 6 0 1.641518 6.834696 9.766253 25 6 0 1.279410 7.311334 11.108287 26 6 0 1.204788 6.437420 12.202043 27 6 0 0.858249 6.909006 13.459218 28 6 0 0.582614 8.272000 13.636563 29 6 0 0.658014 9.155936 12.550306 30 6 0 1.004912 8.673828 11.298221 31 6 0 0.225459 8.762347 14.931360 32 1 0 5.049363 8.067152 0.507475 33 1 0 4.572552 5.086233 3.376125 34 1 0 1.275533 6.299613 3.144243 35 1 0 -0.014659 9.994929 1.435343 36 1 0 2.538636 8.905148 6.626077 37 1 0 1.608849 4.611582 10.004471 38 1 0 1.427455 5.381977 12.084690 39 1 0 0.803281 6.231103 14.304461 40 1 0 0.443656 10.209807 12.694347 41 1 0 1.065974 9.347119 10.450044 42 1 0 4.693558 8.525387 5.062596 43 1 0 4.968453 6.820033 5.510596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181413 0.000000 3 F 5.673679 5.450317 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808136 4.489774 4.579932 0.966936 0.000000 6 N 6.809152 5.079460 5.466304 4.139692 4.675658 7 N 6.481646 5.140102 3.496885 4.006356 4.641699 8 N 5.296121 5.257847 3.650054 2.864326 3.632322 9 N 2.608569 7.764171 4.744919 4.200674 4.251776 10 N 9.344689 14.817371 11.578859 11.711050 11.629145 11 C 7.228949 5.004535 4.694014 4.564599 5.114179 12 C 5.553427 5.210841 4.882670 2.991606 3.669456 13 C 4.239140 5.749411 2.998799 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570559 3.623169 2.369189 2.466330 2.540024 16 C 5.105733 2.351695 3.638384 2.781073 2.515996 17 C 6.415746 1.348422 4.103206 4.169200 3.851818 18 C 7.153993 2.377100 3.636373 5.061869 4.854258 19 C 6.782447 3.623024 2.375051 4.881072 4.856025 20 C 5.588461 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863568 2.870841 2.397736 2.687211 22 C 1.778174 6.754816 4.185122 2.861951 2.979864 23 C 1.688194 8.543426 6.606591 4.430677 4.377604 24 C 2.563238 8.686781 6.067159 4.893599 4.874144 25 C 3.991663 9.931133 7.068971 6.351105 6.306977 26 C 4.678679 11.048337 8.414704 7.297134 7.236734 27 C 6.057817 12.233841 9.430879 8.638031 8.566638 28 C 6.761385 12.413290 9.291193 9.126805 9.057575 29 C 6.315162 11.438197 8.096727 8.398603 8.342823 30 C 5.006607 10.165359 6.895280 7.014281 6.972402 31 C 8.185336 13.730610 10.535277 10.551470 10.474483 32 H 8.266961 5.233769 5.242259 5.579921 6.064889 33 H 5.001054 5.611532 5.499594 2.668182 3.340146 34 H 4.805646 2.564026 4.533683 2.425304 2.013010 35 H 8.162402 2.598715 4.546619 6.106134 5.838657 36 H 3.767828 6.149178 2.201536 3.379710 3.646069 37 H 2.423241 9.322997 7.676071 5.207362 5.110887 38 H 4.387825 11.103561 8.790954 7.139292 7.080618 39 H 6.746067 13.115320 10.453387 9.423524 9.345160 40 H 7.152260 11.774390 8.238749 9.032638 8.979393 41 H 4.960177 9.452404 5.964914 6.583756 6.558370 42 H 4.878464 6.202427 2.363317 3.300522 4.067712 43 H 3.879143 6.621795 3.923881 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958260 6.875687 6.013248 0.000000 10 N 15.526601 14.289417 13.508654 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448606 12 C 1.320012 2.207765 1.346662 6.775128 14.311787 13 C 3.587297 2.426787 1.438573 4.662486 12.092992 14 C 4.253943 3.348793 2.457335 3.772730 11.363100 15 C 4.235612 3.165864 2.843215 4.679204 12.100016 16 C 4.068798 3.659678 3.397661 5.646341 13.007441 17 C 4.660329 4.208549 4.344145 6.721855 13.859248 18 C 5.376270 4.396810 4.831657 6.971763 13.853116 19 C 5.462880 3.959336 4.427811 6.230219 13.034632 20 C 4.920897 3.304462 3.458968 5.086280 12.170261 21 C 5.696955 4.547027 3.751030 2.376137 9.922541 22 C 6.689751 5.791683 4.834323 1.341378 8.896260 23 C 8.448584 7.937308 6.805405 2.307621 7.765955 24 C 8.836253 7.968725 6.985307 1.339503 6.854888 25 C 10.256877 9.268896 8.345481 2.435086 5.385663 26 C 11.254159 10.421967 9.413697 3.711748 4.830757 27 C 12.573643 11.642256 10.683156 4.854157 3.507150 28 C 12.977495 11.831885 10.995994 5.055288 2.592712 29 C 12.130786 10.836322 10.103731 4.215164 3.509460 30 C 10.760441 9.518642 8.754800 2.830862 4.831449 31 C 14.381344 13.180730 12.377577 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336798 33 H 2.151667 3.232678 2.131482 6.588271 14.038529 34 H 3.905524 4.062808 3.540396 5.839936 13.223268 35 H 6.164720 5.277446 5.829697 7.918218 14.573083 36 H 6.192623 4.687564 4.159285 2.551691 9.717209 37 H 9.185569 8.845983 7.659163 3.343580 7.697917 38 H 11.100073 10.472612 9.372179 4.067668 5.631661 39 H 13.374377 12.541843 11.532359 5.818087 3.487084 40 H 12.630397 11.191322 10.568562 4.857337 3.490561 41 H 10.163580 8.784219 8.129725 2.471395 5.651882 42 H 4.212123 2.497005 2.050950 4.739196 11.930459 43 H 4.006765 3.240308 2.081169 4.592676 11.854027 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195719 1.548893 0.000000 15 C 3.952844 3.578307 2.536480 1.563065 0.000000 16 C 4.006653 3.660480 3.534498 2.558158 1.397196 17 C 4.380195 4.600685 4.665878 3.831571 2.399511 18 C 4.751749 5.378015 5.053341 4.362286 2.800221 19 C 4.665175 5.287054 4.393691 3.853250 2.416297 20 C 4.255107 4.455939 3.138226 2.584796 1.395355 21 C 5.592151 4.603462 2.500897 1.475152 2.444644 22 C 6.768891 5.495689 3.558130 2.562021 3.645448 23 C 8.789002 7.179857 5.604540 4.726366 5.883331 24 C 8.966699 7.596504 5.658520 4.783749 5.798586 25 C 10.323326 9.022072 6.977662 6.151286 7.074043 26 C 11.429378 9.983976 8.067859 7.280569 8.292535 27 C 12.692904 11.309752 9.309405 8.541828 9.489055 28 C 12.954401 11.754107 9.593077 8.827680 9.631560 29 C 11.996850 10.956937 8.703027 7.929658 8.611859 30 C 10.655810 9.585327 7.364333 6.556108 7.278408 31 C 14.325558 13.162922 10.966383 10.222353 10.985772 32 H 1.081421 3.132039 4.446880 5.196535 4.695692 33 H 3.148517 1.079619 2.840614 3.307776 3.990486 34 H 4.204806 3.432463 3.763073 2.779292 2.177088 35 H 5.500417 6.313485 6.124506 5.448738 3.885972 36 H 5.854434 5.209569 2.920537 2.195724 2.682595 37 H 9.631702 7.911721 6.517249 5.675856 6.848781 38 H 11.401149 9.810238 8.084548 7.321159 8.435122 39 H 13.561286 12.092877 10.175897 9.428681 10.427644 40 H 12.389675 11.504463 9.177913 8.429472 8.978914 41 H 9.952253 9.046984 6.758333 5.948882 6.529690 42 H 3.748891 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788498 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382641 1.367959 0.000000 21 C 3.577999 4.725467 5.028157 4.300711 3.011112 22 C 4.550535 5.746211 6.170030 5.543926 4.321325 23 C 6.516977 7.745417 8.346845 7.869827 6.701367 24 C 6.626056 7.752111 8.126120 7.481390 6.346065 25 C 7.936934 8.981914 9.239372 8.529374 7.462821 26 C 9.080168 10.170018 10.518241 9.864412 8.779701 27 C 10.307896 11.339409 11.599470 10.899843 9.866925 28 C 10.527094 11.454108 11.548269 10.764500 9.816689 29 C 9.566393 10.420865 10.402878 9.561079 8.664453 30 C 8.233779 9.140540 9.189302 8.369967 7.410605 31 C 11.889027 12.771412 12.805710 12.000234 11.101430 32 H 4.649911 4.727257 4.923512 4.924315 4.783997 33 H 4.002728 5.099204 6.034495 5.994076 5.070066 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387514 36 H 3.972956 4.902970 4.897509 3.936861 2.704989 37 H 7.379703 8.615702 9.295269 8.886341 7.732258 38 H 9.135629 10.295794 10.777334 10.204206 9.074512 39 H 11.203180 12.263692 12.582239 11.917273 10.868132 40 H 9.970372 10.723298 10.567741 9.670056 8.869034 41 H 7.542471 8.372259 8.309761 7.430853 6.521009 42 H 4.049107 4.999167 5.088208 4.177174 2.938360 43 H 4.386522 5.613419 6.099574 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527107 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550881 1.469476 0.000000 26 C 6.016252 4.726103 3.019587 2.506319 1.401997 27 C 7.215337 5.984441 4.403696 3.775847 2.422007 28 C 7.410316 6.328383 5.212582 4.262208 2.792952 29 C 6.470665 5.548282 4.965357 3.755847 2.422418 30 C 5.104980 4.163723 3.789348 2.476813 1.402789 31 C 8.789966 7.742476 6.616994 5.692046 4.222811 32 H 6.505125 7.734439 9.815618 9.942702 11.276570 33 H 4.630722 5.276427 6.649937 7.244435 8.693802 34 H 3.896720 4.643878 6.317323 6.653667 8.028051 35 H 6.070261 7.178495 9.313825 9.062784 10.121371 36 H 1.084658 2.091184 4.462210 3.866820 4.920986 37 H 4.844537 3.491986 1.082171 2.236079 2.935234 38 H 6.195002 4.838303 2.717417 2.744333 2.167417 39 H 8.150470 6.874560 5.061850 4.654278 3.407217 40 H 6.956484 6.193517 5.911468 4.626011 3.408111 41 H 4.478017 3.775662 4.061407 2.666663 2.150177 42 H 2.688191 3.859131 6.044187 5.856430 7.048455 43 H 2.816103 3.508498 5.205155 5.401790 6.721947 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793925 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417717 13.662151 13.869634 12.864648 11.539751 33 H 9.542766 10.898960 11.460598 10.772730 9.399921 34 H 9.059125 10.341383 10.698562 9.849566 8.496912 35 H 11.404593 12.444214 12.336733 11.166862 10.003059 36 H 6.241813 7.314376 7.305739 6.220621 4.922881 37 H 2.885528 4.216258 5.257747 5.294952 4.305853 38 H 1.085040 2.131933 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159207 1.085053 2.150211 41 H 3.399283 3.878489 3.397562 2.148042 1.084645 42 H 8.216010 9.371528 9.511938 8.529303 7.246459 43 H 7.686809 8.948871 9.347467 8.578686 7.255538 31 32 33 34 35 31 C 0.000000 32 H 15.225039 0.000000 33 H 12.881557 4.164418 0.000000 34 H 12.087343 4.931382 3.520851 0.000000 35 H 13.554312 5.497416 6.993170 4.270866 0.000000 36 H 8.622581 6.666579 5.411388 4.528511 5.886480 37 H 6.589146 10.675722 7.276250 7.072714 10.249203 38 H 4.579871 12.424181 9.263812 8.988700 11.694768 39 H 2.670969 14.551877 11.616655 11.170416 13.433153 40 H 2.673383 13.203157 11.407369 10.353074 11.270377 41 H 4.596806 10.787046 8.971710 7.918708 9.102321 42 H 10.835708 4.591917 3.832311 4.507443 6.122403 43 H 10.724709 5.156847 2.778267 4.416800 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591200 2.225696 0.000000 39 H 8.313818 4.664944 2.457232 0.000000 40 H 6.550953 6.319274 4.964623 4.307190 0.000000 41 H 4.121504 4.787333 4.304078 4.963376 2.483628 42 H 2.689308 7.018221 8.358125 10.286402 8.896210 43 H 3.390578 6.029851 7.604301 9.748208 9.141698 41 42 43 41 H 0.000000 42 H 6.546694 0.000000 43 H 6.783337 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396539 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4998002461 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4550013113 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= -0.000023 0.000013 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2517 1425. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2491 2411. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000389 -0.000000074 -0.000000169 2 9 -0.000000588 0.000000182 0.000000234 3 9 -0.000000565 0.000000307 0.000000129 4 8 0.000000059 0.000000213 -0.000000190 5 1 0.000000016 0.000000098 -0.000000106 6 7 -0.000000413 0.000000810 -0.000000380 7 7 -0.000000573 0.000000726 -0.000000259 8 7 -0.000000291 0.000000625 -0.000000282 9 7 0.000000196 -0.000000227 0.000000020 10 7 0.000000797 -0.000001076 0.000000352 11 6 -0.000000585 0.000000850 -0.000000299 12 6 -0.000000248 0.000000655 -0.000000444 13 6 -0.000000215 0.000000470 -0.000000274 14 6 -0.000000152 0.000000288 -0.000000077 15 6 -0.000000393 0.000000189 0.000000031 16 6 -0.000000381 0.000000215 0.000000097 17 6 -0.000000581 0.000000236 0.000000221 18 6 -0.000000797 0.000000126 0.000000324 19 6 -0.000000799 0.000000335 0.000000252 20 6 -0.000000564 0.000000158 0.000000169 21 6 -0.000000075 0.000000063 -0.000000052 22 6 0.000000124 -0.000000030 -0.000000015 23 6 0.000000558 -0.000000266 -0.000000130 24 6 0.000000414 -0.000000331 -0.000000004 25 6 0.000000498 -0.000000494 0.000000081 26 6 0.000000730 -0.000000564 0.000000004 27 6 0.000000821 -0.000000782 0.000000054 28 6 0.000000651 -0.000000779 0.000000223 29 6 0.000000421 -0.000000665 0.000000263 30 6 0.000000340 -0.000000527 0.000000218 31 6 0.000000699 -0.000000909 0.000000394 32 1 -0.000000764 0.000000929 -0.000000277 33 1 -0.000000048 0.000000616 -0.000000477 34 1 -0.000000236 0.000000200 -0.000000019 35 1 -0.000000903 0.000000181 0.000000458 36 1 -0.000000203 0.000000073 0.000000068 37 1 0.000000742 -0.000000321 -0.000000203 38 1 0.000000858 -0.000000531 -0.000000096 39 1 0.000000988 -0.000000812 0.000000047 40 1 0.000000285 -0.000000707 0.000000419 41 1 0.000000159 -0.000000443 0.000000270 42 1 -0.000000334 0.000000500 -0.000000195 43 1 -0.000000040 0.000000492 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001076 RMS 0.000000451 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 0.000000015 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 33 DE= 1.41D-11 DEPred=-7.85D-12 R=-1.80D+00 Trust test=-1.80D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00288 0.00552 0.00589 0.01080 Eigenvalues --- 0.01301 0.01406 0.01486 0.01569 0.01795 Eigenvalues --- 0.01827 0.01840 0.01916 0.02018 0.02054 Eigenvalues --- 0.02062 0.02097 0.02123 0.02128 0.02165 Eigenvalues --- 0.02169 0.02178 0.02195 0.02200 0.02264 Eigenvalues --- 0.02303 0.02380 0.02402 0.02457 0.02467 Eigenvalues --- 0.02551 0.03914 0.04621 0.05435 0.05506 Eigenvalues --- 0.05737 0.06373 0.06547 0.07303 0.07458 Eigenvalues --- 0.07994 0.08383 0.09230 0.12511 0.12785 Eigenvalues --- 0.15114 0.15631 0.15758 0.15873 0.15986 Eigenvalues --- 0.16000 0.16004 0.16009 0.16023 0.16148 Eigenvalues --- 0.16162 0.16452 0.19194 0.21127 0.22022 Eigenvalues --- 0.22929 0.23142 0.23357 0.23555 0.23808 Eigenvalues --- 0.23990 0.24576 0.24738 0.24819 0.24975 Eigenvalues --- 0.25006 0.25327 0.25704 0.25916 0.26052 Eigenvalues --- 0.27046 0.29771 0.32492 0.33804 0.34335 Eigenvalues --- 0.34407 0.34900 0.35058 0.35259 0.35297 Eigenvalues --- 0.35315 0.35385 0.35425 0.35554 0.35736 Eigenvalues --- 0.35921 0.36042 0.36409 0.37039 0.39949 Eigenvalues --- 0.40716 0.41507 0.41605 0.41915 0.42356 Eigenvalues --- 0.43062 0.43881 0.44767 0.44899 0.45402 Eigenvalues --- 0.45855 0.46442 0.46604 0.46847 0.48499 Eigenvalues --- 0.48852 0.51449 0.52220 0.52277 0.52884 Eigenvalues --- 0.53586 0.54190 0.54710 0.56479 0.57226 Eigenvalues --- 0.60112 0.66928 1.26224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.35414794D-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: 0.68770 0.31230 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.36026 0.00000 0.00000 -0.00000 -0.00000 3.36026 R2 3.19022 -0.00000 0.00000 -0.00000 -0.00000 3.19022 R3 2.54815 -0.00000 -0.00000 0.00000 0.00000 2.54815 R4 2.59229 0.00000 -0.00000 0.00000 0.00000 2.59229 R5 1.82725 0.00000 0.00000 -0.00000 0.00000 1.82725 R6 2.66714 0.00000 0.00000 -0.00000 0.00000 2.66714 R7 2.56903 0.00000 0.00000 0.00000 0.00000 2.56903 R8 2.49446 -0.00000 -0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 0.00000 0.00000 0.00000 0.00000 2.55396 R10 2.49478 -0.00000 -0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 0.00000 0.00000 0.00000 0.00000 2.54482 R12 2.71851 -0.00000 -0.00000 0.00000 -0.00000 2.71851 R13 2.53484 -0.00000 -0.00000 0.00000 -0.00000 2.53484 R14 2.53129 0.00000 0.00000 -0.00000 -0.00000 2.53129 R15 2.19747 -0.00000 0.00000 -0.00000 -0.00000 2.19747 R16 2.04359 0.00000 -0.00000 0.00000 -0.00000 2.04359 R17 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R18 2.92698 0.00000 0.00000 0.00000 0.00000 2.92698 R19 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R20 2.06472 0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95376 0.00000 0.00000 -0.00000 0.00000 2.95376 R22 2.78763 -0.00000 0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 -0.00000 -0.00000 0.00000 -0.00000 2.64032 R24 2.63684 0.00000 -0.00000 0.00000 -0.00000 2.63684 R25 2.62436 0.00000 0.00000 0.00000 0.00000 2.62436 R26 2.04760 0.00000 -0.00000 0.00000 0.00000 2.04760 R27 2.64345 -0.00000 -0.00000 -0.00000 -0.00000 2.64345 R28 2.61070 -0.00000 -0.00000 0.00000 0.00000 2.61070 R29 2.06004 -0.00000 -0.00000 0.00000 -0.00000 2.06004 R30 2.58507 0.00000 -0.00000 0.00000 0.00000 2.58507 R31 2.61351 0.00000 0.00000 -0.00000 0.00000 2.61351 R32 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R33 2.65045 -0.00000 -0.00000 0.00000 0.00000 2.65045 R34 2.04501 -0.00000 0.00000 -0.00000 -0.00000 2.04501 R35 2.77691 0.00000 0.00000 -0.00000 0.00000 2.77691 R36 2.64939 0.00000 0.00000 -0.00000 0.00000 2.64939 R37 2.65089 0.00000 0.00000 -0.00000 0.00000 2.65089 R38 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R39 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.64911 0.00000 0.00000 0.00000 0.00000 2.64911 R41 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.65033 0.00000 -0.00000 0.00000 0.00000 2.65033 R43 2.70204 0.00000 -0.00000 0.00000 0.00000 2.70204 R44 2.61881 0.00000 -0.00000 -0.00000 -0.00000 2.61881 R45 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R46 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 A1 1.55103 0.00000 0.00000 0.00000 0.00000 1.55103 A2 1.90083 0.00000 -0.00000 0.00000 -0.00000 1.90083 A3 1.78705 0.00000 0.00000 0.00000 0.00000 1.78705 A4 1.78447 -0.00000 0.00000 0.00000 0.00000 1.78447 A5 1.91671 -0.00000 -0.00000 0.00000 -0.00000 1.91671 A6 2.10902 -0.00000 -0.00000 -0.00000 -0.00000 2.10902 A7 2.24911 0.00000 0.00000 -0.00000 0.00000 2.24911 A8 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A9 2.01136 -0.00000 -0.00000 -0.00000 -0.00000 2.01136 A10 2.15077 0.00000 0.00000 0.00000 0.00000 2.15077 A11 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A12 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A13 2.21936 0.00000 0.00000 -0.00000 -0.00000 2.21936 A14 2.13876 0.00000 0.00000 0.00000 0.00000 2.13876 A15 1.93081 0.00000 0.00000 -0.00000 0.00000 1.93081 A16 1.88049 -0.00000 0.00000 -0.00000 0.00000 1.88049 A17 1.91743 -0.00000 -0.00000 -0.00000 -0.00000 1.91743 A18 1.92854 -0.00000 -0.00000 -0.00000 -0.00000 1.92854 A19 1.88931 0.00000 -0.00000 0.00000 0.00000 1.88931 A20 1.91747 0.00000 -0.00000 0.00000 0.00000 1.91747 A21 1.82851 0.00000 -0.00000 0.00000 -0.00000 1.82851 A22 1.95349 0.00000 -0.00000 0.00000 0.00000 1.95349 A23 1.96026 -0.00000 -0.00000 -0.00000 -0.00000 1.96026 A24 1.90570 0.00000 -0.00000 -0.00000 -0.00000 1.90570 A25 1.94711 -0.00000 -0.00000 -0.00000 -0.00000 1.94711 A26 1.86949 0.00000 0.00000 0.00000 0.00000 1.86949 A27 2.08515 0.00000 -0.00000 0.00000 -0.00000 2.08515 A28 2.12375 0.00000 -0.00000 0.00000 0.00000 2.12375 A29 2.06941 -0.00000 0.00000 -0.00000 -0.00000 2.06941 A30 2.07560 0.00000 0.00000 -0.00000 -0.00000 2.07560 A31 2.13280 0.00000 -0.00000 0.00000 -0.00000 2.13280 A32 2.07284 -0.00000 0.00000 -0.00000 0.00000 2.07284 A33 2.06716 -0.00000 0.00000 -0.00000 -0.00000 2.06716 A34 2.09113 -0.00000 -0.00000 -0.00000 -0.00000 2.09113 A35 2.12384 0.00000 -0.00000 0.00000 0.00000 2.12384 A36 2.06820 0.00000 -0.00000 0.00000 0.00000 2.06820 A37 2.06723 0.00000 0.00000 -0.00000 0.00000 2.06723 A38 2.14658 -0.00000 0.00000 -0.00000 -0.00000 2.14658 A39 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A40 2.05565 0.00000 0.00000 -0.00000 -0.00000 2.05565 A41 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A42 2.12842 0.00000 -0.00000 0.00000 0.00000 2.12842 A43 2.22259 0.00000 0.00000 -0.00000 0.00000 2.22259 A44 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 -0.00000 -0.00000 0.00000 0.00000 2.01299 A46 1.96756 -0.00000 -0.00000 -0.00000 -0.00000 1.96756 A47 2.19511 0.00000 -0.00000 0.00000 0.00000 2.19511 A48 2.11912 0.00000 0.00000 -0.00000 0.00000 2.11912 A49 1.95000 -0.00000 0.00000 0.00000 0.00000 1.95000 A50 2.10202 0.00000 -0.00000 -0.00000 -0.00000 2.10202 A51 2.23104 0.00000 0.00000 -0.00000 0.00000 2.23104 A52 2.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.00000 A53 2.09664 -0.00000 -0.00000 0.00000 -0.00000 2.09664 A54 2.18645 0.00000 0.00000 -0.00000 0.00000 2.18645 A55 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A56 2.07935 -0.00000 -0.00000 -0.00000 -0.00000 2.07935 A57 2.08218 -0.00000 -0.00000 0.00000 -0.00000 2.08218 A58 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A59 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A60 2.07160 -0.00000 -0.00000 -0.00000 -0.00000 2.07160 A61 2.08803 0.00000 0.00000 -0.00000 0.00000 2.08803 A62 2.10190 0.00000 -0.00000 0.00000 0.00000 2.10190 A63 2.09325 -0.00000 -0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A65 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A66 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A67 2.08745 -0.00000 0.00000 -0.00000 0.00000 2.08745 A68 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A69 2.10282 0.00000 -0.00000 0.00000 0.00000 2.10282 A70 2.10506 0.00000 0.00000 0.00000 0.00000 2.10506 A71 2.07833 -0.00000 -0.00000 0.00000 -0.00000 2.07833 A72 2.09979 -0.00000 -0.00000 -0.00000 -0.00000 2.09979 A73 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00726 0.00000 -0.00000 0.00000 0.00000 -0.00726 D2 3.07784 0.00000 -0.00000 -0.00000 -0.00000 3.07784 D3 0.00029 -0.00000 0.00000 -0.00000 0.00000 0.00029 D4 3.12662 -0.00000 0.00000 0.00000 0.00000 3.12662 D5 -2.87952 -0.00000 -0.00000 0.00000 -0.00000 -2.87952 D6 -0.81658 -0.00000 -0.00000 0.00000 -0.00000 -0.81658 D7 1.28720 0.00000 -0.00000 0.00000 0.00000 1.28720 D8 0.00370 -0.00000 -0.00000 -0.00000 -0.00000 0.00370 D9 3.13641 -0.00000 -0.00000 -0.00000 -0.00000 3.13641 D10 -0.01131 0.00000 -0.00000 0.00000 -0.00000 -0.01131 D11 3.12981 0.00000 0.00000 0.00000 0.00000 3.12981 D12 -0.01206 -0.00000 -0.00000 -0.00000 -0.00000 -0.01206 D13 -3.02690 -0.00000 0.00000 0.00000 0.00000 -3.02690 D14 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D15 -3.12772 0.00000 0.00000 0.00000 0.00000 -3.12772 D16 0.01550 0.00000 0.00000 0.00000 0.00000 0.01550 D17 -3.12565 -0.00000 -0.00000 0.00000 -0.00000 -3.12565 D18 3.01724 -0.00000 -0.00000 -0.00000 -0.00000 3.01723 D19 -0.12391 -0.00000 -0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 -0.00000 -0.00000 0.00000 -0.00000 1.75012 D21 -0.35969 -0.00000 -0.00000 0.00000 0.00000 -0.35969 D22 -2.44819 0.00000 -0.00000 0.00000 0.00000 -2.44819 D23 -1.23814 -0.00000 -0.00000 0.00000 0.00000 -1.23814 D24 2.93524 0.00000 -0.00000 0.00000 0.00000 2.93524 D25 0.84674 0.00000 -0.00000 0.00000 0.00000 0.84674 D26 0.01244 -0.00000 -0.00000 -0.00000 -0.00000 0.01244 D27 -3.07544 -0.00000 -0.00000 0.00000 0.00000 -3.07544 D28 -0.01246 -0.00000 0.00000 0.00000 0.00000 -0.01246 D29 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D30 1.20773 0.00000 -0.00000 0.00000 -0.00000 1.20773 D31 -0.88738 0.00000 -0.00000 -0.00000 -0.00000 -0.88738 D32 -2.95035 -0.00000 -0.00000 -0.00000 -0.00000 -2.95035 D33 -2.99444 0.00000 -0.00000 -0.00000 -0.00000 -2.99444 D34 1.19364 0.00000 -0.00000 -0.00000 -0.00000 1.19364 D35 -0.86933 -0.00000 -0.00000 -0.00000 -0.00000 -0.86933 D36 -0.89401 0.00000 -0.00000 0.00000 -0.00000 -0.89401 D37 -2.98913 0.00000 -0.00000 -0.00000 -0.00000 -2.98913 D38 1.23109 -0.00000 -0.00000 -0.00000 -0.00000 1.23109 D39 -0.08429 -0.00000 -0.00000 -0.00000 -0.00000 -0.08429 D40 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D41 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 D42 -1.10205 -0.00000 -0.00000 -0.00000 -0.00000 -1.10205 D43 -2.24009 -0.00000 -0.00000 -0.00000 -0.00000 -2.24009 D44 1.00894 -0.00000 -0.00000 -0.00000 -0.00000 1.00894 D45 0.13404 -0.00000 0.00000 -0.00000 0.00000 0.13404 D46 -3.00955 -0.00000 0.00000 -0.00000 -0.00000 -3.00955 D47 -1.91297 -0.00000 0.00000 0.00000 0.00000 -1.91297 D48 1.22663 -0.00000 0.00000 -0.00000 0.00000 1.22663 D49 2.28567 -0.00000 0.00000 0.00000 0.00000 2.28567 D50 -0.85792 -0.00000 0.00000 -0.00000 0.00000 -0.85792 D51 -3.06400 -0.00000 0.00000 0.00000 0.00000 -3.06400 D52 0.00990 -0.00000 0.00000 -0.00000 0.00000 0.00990 D53 -0.02649 0.00000 0.00000 -0.00000 -0.00000 -0.02649 D54 3.04741 -0.00000 -0.00000 -0.00000 -0.00000 3.04741 D55 0.02297 -0.00000 -0.00000 -0.00000 -0.00000 0.02297 D56 3.11062 0.00000 -0.00000 -0.00000 -0.00000 3.11062 D57 -3.01212 -0.00000 0.00000 -0.00000 -0.00000 -3.01212 D58 0.07553 0.00000 -0.00000 -0.00000 -0.00000 0.07553 D59 3.13736 -0.00000 -0.00000 -0.00000 -0.00000 3.13736 D60 -0.05393 -0.00000 -0.00000 0.00000 0.00000 -0.05393 D61 0.06111 0.00000 0.00000 -0.00000 0.00000 0.06111 D62 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D63 -3.10520 0.00000 0.00000 0.00000 0.00000 -3.10520 D64 0.08696 -0.00000 0.00000 -0.00000 -0.00000 0.08696 D65 0.08676 0.00000 0.00000 -0.00000 -0.00000 0.08676 D66 -3.00426 -0.00000 0.00000 -0.00000 -0.00000 -3.00426 D67 -0.03786 -0.00000 -0.00000 0.00000 0.00000 -0.03786 D68 3.05071 0.00000 -0.00000 0.00000 0.00000 3.05071 D69 3.04351 0.00000 -0.00000 0.00000 0.00000 3.04352 D70 -0.04286 -0.00000 0.00000 -0.00000 -0.00000 -0.04286 D71 0.06879 -0.00000 -0.00000 -0.00000 -0.00000 0.06879 D72 -3.13387 -0.00000 -0.00000 -0.00000 -0.00000 -3.13387 D73 -3.07084 -0.00000 -0.00000 -0.00000 -0.00000 -3.07084 D74 0.00968 -0.00000 -0.00000 -0.00000 -0.00000 0.00968 D75 0.00682 0.00000 -0.00000 0.00000 -0.00000 0.00682 D76 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D77 -3.11810 -0.00000 -0.00000 -0.00000 -0.00000 -3.11811 D78 0.00907 -0.00000 -0.00000 0.00000 -0.00000 0.00906 D79 -2.99515 -0.00000 -0.00001 0.00000 -0.00001 -2.99516 D80 0.14412 -0.00000 -0.00001 0.00000 -0.00001 0.14411 D81 0.16161 -0.00000 -0.00001 0.00000 -0.00001 0.16160 D82 -2.98231 -0.00000 -0.00001 -0.00000 -0.00001 -2.98232 D83 -3.13921 -0.00000 -0.00000 -0.00000 -0.00000 -3.13921 D84 0.01442 -0.00000 -0.00000 -0.00000 -0.00000 0.01442 D85 0.00471 0.00000 -0.00000 -0.00000 -0.00000 0.00471 D86 -3.12485 -0.00000 -0.00000 -0.00000 -0.00000 -3.12485 D87 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D88 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D89 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D90 3.13911 -0.00000 0.00000 -0.00000 0.00000 3.13911 D91 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D92 -3.13927 -0.00000 -0.00000 0.00000 -0.00000 -3.13927 D93 3.12799 -0.00000 0.00000 -0.00000 0.00000 3.12799 D94 -0.00947 0.00000 0.00000 0.00000 0.00000 -0.00947 D95 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D96 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D97 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D98 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00367 D99 0.00179 0.00000 -0.00000 -0.00000 -0.00000 0.00179 D100 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D101 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D102 -0.00168 0.00000 0.00000 -0.00000 0.00000 -0.00168 D103 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D104 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.13887 -0.00000 -0.00000 -0.00000 -0.00000 -3.13887 D106 0.00080 0.00000 -0.00000 0.00000 -0.00000 0.00080 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=-1.024407D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183373 5.330483 7.762776 2 9 0 -0.085432 7.402326 1.271805 3 9 0 2.977816 10.137396 4.855358 4 8 0 2.686750 5.905089 5.076836 5 1 0 1.737207 5.731750 5.019503 6 7 0 4.841353 6.199038 1.554290 7 7 0 4.816783 8.211945 2.588410 8 7 0 4.679062 7.212150 3.487292 9 7 0 1.868453 7.711925 8.779726 10 7 0 -0.065136 9.160820 15.984450 11 6 0 4.913715 7.552483 1.448850 12 6 0 4.684525 6.024114 2.853227 13 6 0 4.398430 7.496476 4.869282 14 6 0 2.892466 7.298140 5.172279 15 6 0 2.048349 8.086320 4.118994 16 6 0 1.300383 7.382520 3.171699 17 6 0 0.629440 8.091644 2.183968 18 6 0 0.632479 9.490150 2.152827 19 6 0 1.408771 10.168294 3.072661 20 6 0 2.117870 9.476110 4.015726 21 6 0 2.532536 7.827718 6.501215 22 6 0 2.184411 7.103450 7.626807 23 6 0 1.763773 5.489007 9.390291 24 6 0 1.641517 6.834696 9.766253 25 6 0 1.279410 7.311333 11.108288 26 6 0 1.204779 6.437418 12.202042 27 6 0 0.858241 6.909004 13.459217 28 6 0 0.582616 8.272000 13.636564 29 6 0 0.658025 9.155938 12.550309 30 6 0 1.004922 8.673830 11.298224 31 6 0 0.225462 8.762347 14.931361 32 1 0 5.049364 8.067154 0.507476 33 1 0 4.572556 5.086236 3.376127 34 1 0 1.275536 6.299611 3.144241 35 1 0 -0.014660 9.994924 1.435339 36 1 0 2.538631 8.905149 6.626076 37 1 0 1.608853 4.611582 10.004472 38 1 0 1.427437 5.381974 12.084687 39 1 0 0.803266 6.231100 14.304459 40 1 0 0.443674 10.209810 12.694351 41 1 0 1.065990 9.347122 10.450047 42 1 0 4.693555 8.525391 5.062597 43 1 0 4.968453 6.820037 5.510598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181414 0.000000 3 F 5.673679 5.450317 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808136 4.489774 4.579932 0.966936 0.000000 6 N 6.809151 5.079459 5.466304 4.139692 4.675658 7 N 6.481646 5.140101 3.496886 4.006356 4.641699 8 N 5.296120 5.257846 3.650055 2.864326 3.632322 9 N 2.608569 7.764174 4.744919 4.200674 4.251776 10 N 9.344689 14.817376 11.578858 11.711050 11.629146 11 C 7.228949 5.004534 4.694015 4.564599 5.114179 12 C 5.553427 5.210840 4.882671 2.991606 3.669456 13 C 4.239139 5.749410 2.998799 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570560 3.623169 2.369189 2.466330 2.540025 16 C 5.105734 2.351695 3.638384 2.781073 2.515996 17 C 6.415747 1.348422 4.103206 4.169200 3.851818 18 C 7.153994 2.377100 3.636373 5.061869 4.854258 19 C 6.782448 3.623024 2.375051 4.881072 4.856026 20 C 5.588462 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863568 2.870841 2.397736 2.687211 22 C 1.778174 6.754818 4.185122 2.861951 2.979864 23 C 1.688194 8.543428 6.606591 4.430677 4.377604 24 C 2.563238 8.686783 6.067159 4.893599 4.874145 25 C 3.991663 9.931136 7.068970 6.351105 6.306978 26 C 4.678679 11.048337 8.414705 7.297134 7.236734 27 C 6.057817 12.233842 9.430880 8.638032 8.566638 28 C 6.761386 12.413294 9.291193 9.126806 9.057577 29 C 6.315162 11.438205 8.096725 8.398603 8.342826 30 C 5.006607 10.165366 6.895278 7.014281 6.972404 31 C 8.185336 13.730615 10.535276 10.551470 10.474485 32 H 8.266961 5.233768 5.242260 5.579921 6.064889 33 H 5.001054 5.611532 5.499595 2.668182 3.340146 34 H 4.805647 2.564026 4.533683 2.425304 2.013011 35 H 8.162403 2.598715 4.546619 6.106134 5.838658 36 H 3.767828 6.149179 2.201536 3.379710 3.646069 37 H 2.423240 9.322999 7.676070 5.207362 5.110887 38 H 4.387825 11.103559 8.790956 7.139292 7.080617 39 H 6.746067 13.115320 10.453388 9.423524 9.345160 40 H 7.152260 11.774399 8.238746 9.032638 8.979396 41 H 4.960178 9.452414 5.964911 6.583756 6.558373 42 H 4.878464 6.202426 2.363317 3.300522 4.067712 43 H 3.879142 6.621795 3.923882 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958259 6.875687 6.013248 0.000000 10 N 15.526600 14.289415 13.508652 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448604 12 C 1.320012 2.207765 1.346662 6.775128 14.311786 13 C 3.587297 2.426787 1.438573 4.662485 12.092990 14 C 4.253943 3.348793 2.457336 3.772730 11.363100 15 C 4.235612 3.165864 2.843215 4.679205 12.100017 16 C 4.068797 3.659678 3.397660 5.646342 13.007444 17 C 4.660328 4.208549 4.344145 6.721857 13.859252 18 C 5.376270 4.396810 4.831657 6.971765 13.853120 19 C 5.462880 3.959336 4.427811 6.230220 13.034635 20 C 4.920897 3.304463 3.458968 5.086281 12.170263 21 C 5.696955 4.547027 3.751030 2.376137 9.922541 22 C 6.689751 5.791683 4.834323 1.341378 8.896260 23 C 8.448583 7.937307 6.805404 2.307621 7.765955 24 C 8.836252 7.968724 6.985306 1.339503 6.854888 25 C 10.256876 9.268896 8.345480 2.435086 5.385663 26 C 11.254160 10.421969 9.413698 3.711748 4.830757 27 C 12.573644 11.642257 10.683157 4.854157 3.507150 28 C 12.977494 11.831884 10.995993 5.055288 2.592712 29 C 12.130784 10.836319 10.103728 4.215163 3.509461 30 C 10.760439 9.518639 8.754797 2.830862 4.831449 31 C 14.381343 13.180729 12.377575 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336797 33 H 2.151667 3.232678 2.131482 6.588270 14.038527 34 H 3.905523 4.062807 3.540396 5.839938 13.223271 35 H 6.164719 5.277445 5.829697 7.918221 14.573089 36 H 6.192623 4.687564 4.159285 2.551691 9.717208 37 H 9.185568 8.845983 7.659162 3.343580 7.697918 38 H 11.100076 10.472616 9.372182 4.067670 5.631661 39 H 13.374378 12.541845 11.532361 5.818087 3.487084 40 H 12.630394 11.191318 10.568558 4.857336 3.490561 41 H 10.163577 8.784214 8.129720 2.471394 5.651882 42 H 4.212123 2.497005 2.050950 4.739196 11.930456 43 H 4.006765 3.240308 2.081169 4.592675 11.854023 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195719 1.548893 0.000000 15 C 3.952844 3.578307 2.536480 1.563065 0.000000 16 C 4.006653 3.660480 3.534497 2.558158 1.397196 17 C 4.380194 4.600685 4.665878 3.831571 2.399511 18 C 4.751749 5.378015 5.053341 4.362286 2.800221 19 C 4.665176 5.287054 4.393691 3.853250 2.416297 20 C 4.255108 4.455940 3.138226 2.584796 1.395355 21 C 5.592151 4.603461 2.500897 1.475152 2.444644 22 C 6.768891 5.495689 3.558130 2.562021 3.645449 23 C 8.789002 7.179856 5.604540 4.726366 5.883331 24 C 8.966699 7.596504 5.658520 4.783749 5.798587 25 C 10.323326 9.022071 6.977661 6.151286 7.074044 26 C 11.429379 9.983976 8.067860 7.280570 8.292536 27 C 12.692905 11.309752 9.309405 8.541828 9.489056 28 C 12.954400 11.754105 9.593075 8.827680 9.631562 29 C 11.996848 10.956934 8.703023 7.929657 8.611861 30 C 10.655808 9.585324 7.364329 6.556108 7.278410 31 C 14.325557 13.162921 10.966381 10.222353 10.985773 32 H 1.081421 3.132039 4.446880 5.196535 4.695692 33 H 3.148517 1.079619 2.840615 3.307776 3.990486 34 H 4.204805 3.432462 3.763073 2.779292 2.177088 35 H 5.500416 6.313484 6.124506 5.448738 3.885972 36 H 5.854434 5.209569 2.920537 2.195724 2.682596 37 H 9.631702 7.911720 6.517248 5.675856 6.848782 38 H 11.401152 9.810240 8.084552 7.321160 8.435122 39 H 13.561287 12.092879 10.175899 9.428682 10.427644 40 H 12.389671 11.504460 9.177907 8.429471 8.978917 41 H 9.952249 9.046980 6.758327 5.948881 6.529693 42 H 3.748891 3.337331 1.087721 2.182223 2.842584 43 H 4.127622 2.788498 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577999 4.725468 5.028158 4.300712 3.011113 22 C 4.550536 5.746212 6.170031 5.543927 4.321325 23 C 6.516979 7.745419 8.346847 7.869829 6.701368 24 C 6.626057 7.752114 8.126122 7.481392 6.346066 25 C 7.936936 8.981916 9.239374 8.529376 7.462822 26 C 9.080168 10.170018 10.518242 9.864413 8.779701 27 C 10.307897 11.339410 11.599471 10.899844 9.866926 28 C 10.527097 11.454111 11.548272 10.764502 9.816691 29 C 9.566398 10.420871 10.402883 9.561082 8.664454 30 C 8.233783 9.140546 9.189308 8.369970 7.410607 31 C 11.889030 12.771416 12.805714 12.000237 11.101431 32 H 4.649910 4.727256 4.923512 4.924315 4.783997 33 H 4.002728 5.099204 6.034495 5.994076 5.070066 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972956 4.902971 4.897510 3.936862 2.704989 37 H 7.379705 8.615704 9.295271 8.886343 7.732258 38 H 9.135628 10.295793 10.777333 10.204206 9.074513 39 H 11.203180 12.263691 12.582239 11.917274 10.868133 40 H 9.970378 10.723306 10.567748 9.670060 8.869036 41 H 7.542477 8.372268 8.309769 7.430858 6.521011 42 H 4.049107 4.999167 5.088208 4.177174 2.938360 43 H 4.386522 5.613419 6.099573 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527107 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550881 1.469476 0.000000 26 C 6.016253 4.726103 3.019586 2.506319 1.401997 27 C 7.215337 5.984441 4.403696 3.775847 2.422007 28 C 7.410316 6.328383 5.212583 4.262208 2.792952 29 C 6.470664 5.548282 4.965358 3.755847 2.422418 30 C 5.104979 4.163723 3.789349 2.476813 1.402789 31 C 8.789965 7.742476 6.616995 5.692046 4.222812 32 H 6.505125 7.734439 9.815617 9.942702 11.276569 33 H 4.630722 5.276426 6.649936 7.244434 8.693801 34 H 3.896721 4.643879 6.317325 6.653669 8.028053 35 H 6.070262 7.178497 9.313827 9.062786 10.121374 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082170 2.236079 2.935234 38 H 6.195004 4.838304 2.717416 2.744334 2.167417 39 H 8.150471 6.874561 5.061850 4.654278 3.407217 40 H 6.956482 6.193516 5.911469 4.626011 3.408111 41 H 4.478016 3.775661 4.061408 2.666662 2.150177 42 H 2.688191 3.859130 6.044186 5.856430 7.048453 43 H 2.816103 3.508497 5.205154 5.401789 6.721945 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793925 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417718 13.662152 13.869634 12.864646 11.539749 33 H 9.542766 10.898960 11.460597 10.772727 9.399919 34 H 9.059125 10.341384 10.698565 9.849570 8.496916 35 H 11.404594 12.444215 12.336737 11.166869 10.003066 36 H 6.241814 7.314377 7.305738 6.220619 4.922879 37 H 2.885527 4.216258 5.257748 5.294953 4.305855 38 H 1.085040 2.131933 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159208 1.085053 2.150211 41 H 3.399282 3.878489 3.397562 2.148042 1.084645 42 H 8.216012 9.371529 9.511936 8.529298 7.246454 43 H 7.686811 8.948871 9.347464 8.578680 7.255532 31 32 33 34 35 31 C 0.000000 32 H 15.225038 0.000000 33 H 12.881555 4.164418 0.000000 34 H 12.087346 4.931381 3.520851 0.000000 35 H 13.554317 5.497414 6.993170 4.270866 0.000000 36 H 8.622581 6.666579 5.411388 4.528511 5.886481 37 H 6.589147 10.675721 7.276249 7.072716 10.249205 38 H 4.579871 12.424184 9.263814 8.988699 11.694767 39 H 2.670969 14.551878 11.616656 11.170416 13.433154 40 H 2.673383 13.203154 11.407366 10.353080 11.270386 41 H 4.596806 10.787043 8.971706 7.918714 9.102330 42 H 10.835705 4.591917 3.832312 4.507443 6.122403 43 H 10.724706 5.156847 2.778267 4.416800 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591202 2.225694 0.000000 39 H 8.313819 4.664943 2.457232 0.000000 40 H 6.550950 6.319276 4.964623 4.307190 0.000000 41 H 4.121501 4.787335 4.304078 4.963376 2.483628 42 H 2.689308 7.018220 8.358130 10.286405 8.896203 43 H 3.390578 6.029850 7.604306 9.748211 9.141690 41 42 43 41 H 0.000000 42 H 6.546685 0.000000 43 H 6.783328 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396539 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4997513303 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4549523990 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3435 1177. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2899 1247. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000395 -0.000000089 -0.000000199 2 9 -0.000000585 0.000000190 0.000000246 3 9 -0.000000593 0.000000263 0.000000092 4 8 0.000000033 0.000000206 -0.000000205 5 1 0.000000028 0.000000106 -0.000000109 6 7 -0.000000408 0.000000811 -0.000000395 7 7 -0.000000557 0.000000726 -0.000000244 8 7 -0.000000321 0.000000618 -0.000000285 9 7 0.000000188 -0.000000224 0.000000048 10 7 0.000000789 -0.000001071 0.000000367 11 6 -0.000000595 0.000000834 -0.000000306 12 6 -0.000000241 0.000000680 -0.000000433 13 6 -0.000000209 0.000000477 -0.000000271 14 6 -0.000000140 0.000000255 -0.000000096 15 6 -0.000000380 0.000000236 0.000000042 16 6 -0.000000389 0.000000202 0.000000077 17 6 -0.000000599 0.000000167 0.000000199 18 6 -0.000000779 0.000000178 0.000000319 19 6 -0.000000758 0.000000256 0.000000311 20 6 -0.000000541 0.000000247 0.000000206 21 6 -0.000000076 0.000000076 -0.000000042 22 6 0.000000139 -0.000000035 -0.000000007 23 6 0.000000551 -0.000000238 -0.000000123 24 6 0.000000413 -0.000000318 -0.000000000 25 6 0.000000504 -0.000000478 0.000000063 26 6 0.000000740 -0.000000558 -0.000000023 27 6 0.000000826 -0.000000788 0.000000071 28 6 0.000000654 -0.000000787 0.000000201 29 6 0.000000415 -0.000000653 0.000000245 30 6 0.000000340 -0.000000552 0.000000217 31 6 0.000000700 -0.000000906 0.000000402 32 1 -0.000000768 0.000000928 -0.000000276 33 1 -0.000000052 0.000000621 -0.000000477 34 1 -0.000000240 0.000000197 -0.000000012 35 1 -0.000000925 0.000000181 0.000000445 36 1 -0.000000207 0.000000086 0.000000069 37 1 0.000000739 -0.000000332 -0.000000197 38 1 0.000000867 -0.000000536 -0.000000099 39 1 0.000000996 -0.000000808 0.000000050 40 1 0.000000276 -0.000000713 0.000000421 41 1 0.000000148 -0.000000446 0.000000275 42 1 -0.000000332 0.000000501 -0.000000197 43 1 -0.000000047 0.000000493 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001071 RMS 0.000000451 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 0.000000011 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 34 DE= 1.59D-11 DEPred=-1.02D-12 R=-1.55D+01 Trust test=-1.55D+01 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00029 0.00260 0.00561 0.00643 0.01099 Eigenvalues --- 0.01304 0.01404 0.01483 0.01571 0.01795 Eigenvalues --- 0.01827 0.01836 0.01922 0.02020 0.02056 Eigenvalues --- 0.02062 0.02120 0.02124 0.02129 0.02165 Eigenvalues --- 0.02169 0.02179 0.02196 0.02200 0.02261 Eigenvalues --- 0.02301 0.02381 0.02407 0.02458 0.02470 Eigenvalues --- 0.02553 0.03930 0.04627 0.05445 0.05513 Eigenvalues --- 0.05753 0.06382 0.06562 0.07297 0.07562 Eigenvalues --- 0.07978 0.08383 0.09232 0.12528 0.12840 Eigenvalues --- 0.15190 0.15677 0.15788 0.15873 0.15987 Eigenvalues --- 0.16002 0.16004 0.16013 0.16023 0.16155 Eigenvalues --- 0.16173 0.16487 0.19303 0.21273 0.22023 Eigenvalues --- 0.22942 0.23148 0.23352 0.23599 0.23814 Eigenvalues --- 0.24000 0.24605 0.24752 0.24830 0.24956 Eigenvalues --- 0.25005 0.25332 0.25755 0.25924 0.26094 Eigenvalues --- 0.27083 0.29842 0.32633 0.33825 0.34373 Eigenvalues --- 0.34407 0.34901 0.35076 0.35263 0.35300 Eigenvalues --- 0.35320 0.35383 0.35445 0.35554 0.35733 Eigenvalues --- 0.35925 0.36056 0.36407 0.37031 0.40127 Eigenvalues --- 0.40730 0.41528 0.41625 0.41978 0.42356 Eigenvalues --- 0.43292 0.43954 0.44780 0.44913 0.45416 Eigenvalues --- 0.45828 0.46414 0.46602 0.46861 0.48454 Eigenvalues --- 0.48851 0.51467 0.52228 0.52382 0.53030 Eigenvalues --- 0.53576 0.54236 0.54663 0.56462 0.57522 Eigenvalues --- 0.60113 0.67071 1.26269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.33471925D-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: 0.54755 0.45245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 0.00000 0.00000 0.00000 0.00000 3.36026 R2 3.19022 0.00000 0.00000 -0.00000 0.00000 3.19022 R3 2.54815 -0.00000 -0.00000 -0.00000 -0.00000 2.54815 R4 2.59229 -0.00000 -0.00000 -0.00000 -0.00000 2.59229 R5 1.82725 0.00000 -0.00000 0.00000 0.00000 1.82725 R6 2.66714 0.00000 -0.00000 0.00000 0.00000 2.66714 R7 2.56903 0.00000 -0.00000 0.00000 -0.00000 2.56903 R8 2.49446 -0.00000 0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 0.00000 -0.00000 0.00000 0.00000 2.55396 R10 2.49478 -0.00000 0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 0.00000 -0.00000 0.00000 0.00000 2.54482 R12 2.71851 -0.00000 0.00000 -0.00000 -0.00000 2.71851 R13 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R14 2.53129 -0.00000 0.00000 -0.00000 0.00000 2.53129 R15 2.19747 -0.00000 0.00000 -0.00000 -0.00000 2.19747 R16 2.04359 -0.00000 0.00000 -0.00000 -0.00000 2.04359 R17 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92698 0.00000 -0.00000 0.00000 -0.00000 2.92698 R19 2.05549 0.00000 -0.00000 0.00000 -0.00000 2.05549 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95376 0.00000 -0.00000 0.00000 0.00000 2.95376 R22 2.78763 -0.00000 0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 0.00000 0.00000 -0.00000 -0.00000 2.64032 R24 2.63684 -0.00000 0.00000 0.00000 0.00000 2.63684 R25 2.62436 -0.00000 -0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 0.00000 -0.00000 0.00000 0.00000 2.04760 R27 2.64345 0.00000 0.00000 -0.00000 0.00000 2.64345 R28 2.61070 0.00000 -0.00000 0.00000 -0.00000 2.61070 R29 2.06004 0.00000 0.00000 -0.00000 -0.00000 2.06004 R30 2.58507 0.00000 -0.00000 0.00000 0.00000 2.58507 R31 2.61351 0.00000 -0.00000 0.00000 0.00000 2.61351 R32 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R33 2.65045 -0.00000 -0.00000 -0.00000 -0.00000 2.65045 R34 2.04501 -0.00000 0.00000 -0.00000 -0.00000 2.04501 R35 2.77691 -0.00000 -0.00000 -0.00000 -0.00000 2.77691 R36 2.64939 -0.00000 -0.00000 -0.00000 -0.00000 2.64939 R37 2.65089 -0.00000 -0.00000 -0.00000 -0.00000 2.65089 R38 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R39 2.05043 -0.00000 0.00000 -0.00000 0.00000 2.05043 R40 2.64911 0.00000 -0.00000 0.00000 0.00000 2.64911 R41 2.05017 0.00000 -0.00000 0.00000 0.00000 2.05017 R42 2.65033 0.00000 -0.00000 0.00000 0.00000 2.65033 R43 2.70204 0.00000 -0.00000 0.00000 0.00000 2.70204 R44 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R45 2.05045 0.00000 -0.00000 0.00000 0.00000 2.05045 R46 2.04968 -0.00000 0.00000 -0.00000 0.00000 2.04968 A1 1.55103 -0.00000 -0.00000 0.00000 -0.00000 1.55103 A2 1.90083 -0.00000 0.00000 -0.00000 0.00000 1.90083 A3 1.78705 0.00000 -0.00000 0.00000 0.00000 1.78705 A4 1.78447 -0.00000 -0.00000 0.00000 0.00000 1.78447 A5 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A6 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A7 2.24911 0.00000 -0.00000 0.00000 0.00000 2.24911 A8 1.95611 0.00000 -0.00000 0.00000 -0.00000 1.95611 A9 2.01136 -0.00000 0.00000 -0.00000 -0.00000 2.01136 A10 2.15077 0.00000 -0.00000 0.00000 0.00000 2.15077 A11 2.12102 0.00000 -0.00000 0.00000 0.00000 2.12102 A12 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A13 2.21936 -0.00000 0.00000 -0.00000 -0.00000 2.21936 A14 2.13876 0.00000 -0.00000 0.00000 0.00000 2.13876 A15 1.93081 -0.00000 -0.00000 0.00000 -0.00000 1.93081 A16 1.88049 0.00000 -0.00000 0.00000 0.00000 1.88049 A17 1.91743 0.00000 0.00000 -0.00000 0.00000 1.91743 A18 1.92854 0.00000 0.00000 -0.00000 0.00000 1.92854 A19 1.88931 0.00000 -0.00000 0.00000 0.00000 1.88931 A20 1.91747 -0.00000 -0.00000 -0.00000 -0.00000 1.91747 A21 1.82851 -0.00000 0.00000 -0.00000 0.00000 1.82851 A22 1.95349 0.00000 -0.00000 0.00000 0.00000 1.95349 A23 1.96026 -0.00000 0.00000 -0.00000 0.00000 1.96026 A24 1.90570 -0.00000 0.00000 0.00000 0.00000 1.90570 A25 1.94711 0.00000 0.00000 0.00000 0.00000 1.94711 A26 1.86949 -0.00000 -0.00000 -0.00000 -0.00000 1.86949 A27 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A28 2.12375 -0.00000 -0.00000 -0.00000 -0.00000 2.12375 A29 2.06941 0.00000 0.00000 -0.00000 -0.00000 2.06941 A30 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A31 2.13280 0.00000 0.00000 0.00000 0.00000 2.13280 A32 2.07284 0.00000 -0.00000 -0.00000 -0.00000 2.07284 A33 2.06716 0.00000 0.00000 -0.00000 0.00000 2.06716 A34 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A35 2.12384 -0.00000 -0.00000 0.00000 -0.00000 2.12384 A36 2.06820 0.00000 -0.00000 0.00000 0.00000 2.06820 A37 2.06723 0.00000 -0.00000 0.00000 0.00000 2.06723 A38 2.14658 -0.00000 0.00000 -0.00000 -0.00000 2.14658 A39 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A40 2.05565 0.00000 0.00000 -0.00000 0.00000 2.05565 A41 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A42 2.12842 0.00000 -0.00000 0.00000 0.00000 2.12842 A43 2.22259 -0.00000 -0.00000 0.00000 0.00000 2.22259 A44 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 0.00000 -0.00000 -0.00000 -0.00000 2.01299 A46 1.96756 -0.00000 0.00000 -0.00000 -0.00000 1.96756 A47 2.19511 -0.00000 -0.00000 0.00000 -0.00000 2.19511 A48 2.11912 0.00000 -0.00000 0.00000 0.00000 2.11912 A49 1.95000 0.00000 -0.00000 0.00000 -0.00000 1.95000 A50 2.10202 -0.00000 0.00000 -0.00000 0.00000 2.10202 A51 2.23104 -0.00000 -0.00000 0.00000 -0.00000 2.23104 A52 2.00000 0.00000 0.00000 -0.00000 0.00000 2.00000 A53 2.09664 -0.00000 0.00000 -0.00000 0.00000 2.09664 A54 2.18645 -0.00000 -0.00000 0.00000 -0.00000 2.18645 A55 2.12165 -0.00000 -0.00000 0.00000 -0.00000 2.12165 A56 2.07935 -0.00000 0.00000 -0.00000 0.00000 2.07935 A57 2.08218 0.00000 0.00000 -0.00000 0.00000 2.08218 A58 2.10434 0.00000 -0.00000 0.00000 -0.00000 2.10434 A59 2.10718 0.00000 -0.00000 0.00000 -0.00000 2.10718 A60 2.07160 -0.00000 0.00000 -0.00000 0.00000 2.07160 A61 2.08803 -0.00000 -0.00000 -0.00000 -0.00000 2.08803 A62 2.10190 0.00000 -0.00000 0.00000 0.00000 2.10190 A63 2.09325 -0.00000 0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 -0.00000 0.00000 -0.00000 0.00000 2.09930 A65 2.09105 0.00000 -0.00000 0.00000 0.00000 2.09105 A66 2.09284 0.00000 -0.00000 0.00000 -0.00000 2.09284 A67 2.08745 -0.00000 -0.00000 -0.00000 -0.00000 2.08745 A68 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A69 2.10282 0.00000 -0.00000 0.00000 0.00000 2.10282 A70 2.10506 0.00000 -0.00000 0.00000 -0.00000 2.10506 A71 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A72 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A73 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 A74 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D1 -0.00726 -0.00000 -0.00000 0.00000 0.00000 -0.00726 D2 3.07784 -0.00000 0.00000 -0.00000 0.00000 3.07784 D3 0.00029 0.00000 -0.00000 -0.00000 -0.00000 0.00029 D4 3.12662 -0.00000 -0.00000 -0.00000 -0.00000 3.12662 D5 -2.87952 0.00000 0.00000 0.00000 0.00000 -2.87952 D6 -0.81658 0.00000 0.00000 0.00000 0.00000 -0.81658 D7 1.28720 -0.00000 -0.00000 -0.00000 -0.00000 1.28720 D8 0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00370 D9 3.13641 -0.00000 0.00000 -0.00000 -0.00000 3.13641 D10 -0.01131 0.00000 0.00000 -0.00000 -0.00000 -0.01131 D11 3.12981 -0.00000 -0.00000 0.00000 -0.00000 3.12981 D12 -0.01206 -0.00000 0.00000 -0.00000 -0.00000 -0.01206 D13 -3.02690 0.00000 -0.00000 0.00000 0.00000 -3.02690 D14 0.00516 0.00000 -0.00000 0.00000 0.00000 0.00516 D15 -3.12772 0.00000 -0.00000 0.00000 0.00000 -3.12772 D16 0.01550 -0.00000 -0.00000 0.00000 0.00000 0.01550 D17 -3.12565 0.00000 0.00000 -0.00000 0.00000 -3.12565 D18 3.01723 -0.00000 0.00000 -0.00000 -0.00000 3.01723 D19 -0.12391 -0.00000 0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 0.00000 0.00000 0.00000 0.00000 1.75012 D21 -0.35969 0.00000 -0.00000 0.00000 0.00000 -0.35969 D22 -2.44819 -0.00000 -0.00000 0.00000 0.00000 -2.44819 D23 -1.23814 0.00000 -0.00000 0.00000 0.00000 -1.23814 D24 2.93524 0.00000 -0.00000 0.00000 0.00000 2.93524 D25 0.84674 0.00000 -0.00000 0.00000 0.00000 0.84674 D26 0.01244 0.00000 0.00000 -0.00000 0.00000 0.01244 D27 -3.07544 0.00000 -0.00000 0.00000 -0.00000 -3.07544 D28 -0.01246 0.00000 -0.00000 0.00000 -0.00000 -0.01246 D29 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D30 1.20773 -0.00000 0.00000 0.00000 0.00000 1.20773 D31 -0.88738 -0.00000 0.00000 0.00000 0.00000 -0.88738 D32 -2.95035 0.00000 0.00000 0.00000 0.00000 -2.95035 D33 -2.99444 0.00000 0.00000 0.00000 0.00000 -2.99444 D34 1.19364 -0.00000 0.00000 0.00000 0.00000 1.19364 D35 -0.86933 0.00000 0.00000 0.00000 0.00000 -0.86933 D36 -0.89401 0.00000 0.00000 0.00000 0.00000 -0.89401 D37 -2.98913 -0.00000 0.00000 0.00000 0.00000 -2.98913 D38 1.23109 0.00000 0.00000 0.00000 0.00000 1.23109 D39 -0.08429 0.00000 0.00000 0.00000 0.00000 -0.08429 D40 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D41 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 D42 -1.10205 0.00000 0.00000 0.00000 0.00000 -1.10205 D43 -2.24009 0.00000 0.00000 0.00000 0.00000 -2.24009 D44 1.00894 0.00000 0.00000 0.00000 0.00000 1.00894 D45 0.13404 0.00000 -0.00000 -0.00000 -0.00000 0.13404 D46 -3.00955 0.00000 0.00000 -0.00000 -0.00000 -3.00955 D47 -1.91297 0.00000 -0.00000 -0.00000 -0.00000 -1.91297 D48 1.22663 0.00000 -0.00000 -0.00000 -0.00000 1.22663 D49 2.28567 0.00000 -0.00000 -0.00000 -0.00000 2.28567 D50 -0.85792 0.00000 -0.00000 -0.00000 -0.00000 -0.85792 D51 -3.06400 0.00000 -0.00000 -0.00000 -0.00000 -3.06400 D52 0.00990 0.00000 -0.00000 -0.00000 -0.00000 0.00990 D53 -0.02649 -0.00000 0.00000 0.00000 0.00000 -0.02649 D54 3.04741 -0.00000 0.00000 -0.00000 -0.00000 3.04741 D55 0.02297 0.00000 0.00000 0.00000 0.00000 0.02297 D56 3.11062 -0.00000 0.00000 0.00000 0.00000 3.11062 D57 -3.01212 0.00000 0.00000 -0.00000 0.00000 -3.01212 D58 0.07553 -0.00000 0.00000 0.00000 0.00000 0.07553 D59 3.13736 0.00000 0.00000 -0.00000 -0.00000 3.13736 D60 -0.05393 0.00000 -0.00000 -0.00000 -0.00000 -0.05393 D61 0.06111 0.00000 -0.00000 0.00000 0.00000 0.06111 D62 -3.13018 0.00000 -0.00000 0.00000 -0.00000 -3.13018 D63 -3.10520 -0.00000 -0.00000 0.00000 0.00000 -3.10520 D64 0.08696 0.00000 0.00000 0.00000 0.00000 0.08696 D65 0.08676 -0.00000 0.00000 0.00000 0.00000 0.08676 D66 -3.00426 0.00000 0.00000 0.00000 0.00000 -3.00426 D67 -0.03786 -0.00000 -0.00000 -0.00000 -0.00000 -0.03786 D68 3.05071 -0.00000 -0.00000 0.00000 -0.00000 3.05071 D69 3.04352 -0.00000 -0.00000 0.00000 -0.00000 3.04352 D70 -0.04286 0.00000 0.00000 -0.00000 -0.00000 -0.04286 D71 0.06879 0.00000 0.00000 0.00000 0.00000 0.06879 D72 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D73 -3.07084 0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.00968 0.00000 0.00000 0.00000 0.00000 0.00968 D75 0.00682 -0.00000 0.00000 -0.00000 0.00000 0.00682 D76 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D77 -3.11811 0.00000 0.00000 0.00000 0.00000 -3.11810 D78 0.00906 0.00000 0.00000 -0.00000 0.00000 0.00906 D79 -2.99516 0.00000 0.00000 -0.00000 0.00000 -2.99515 D80 0.14411 0.00000 0.00000 -0.00000 0.00000 0.14412 D81 0.16160 0.00000 0.00000 0.00000 0.00000 0.16160 D82 -2.98232 0.00000 0.00000 0.00000 0.00000 -2.98231 D83 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D84 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D85 0.00471 -0.00000 0.00000 0.00000 0.00000 0.00471 D86 -3.12485 0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.13948 -0.00000 -0.00000 -0.00000 -0.00000 3.13948 D88 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D89 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D90 3.13911 0.00000 -0.00000 0.00000 -0.00000 3.13911 D91 -0.00181 0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D92 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 D93 3.12799 0.00000 -0.00000 -0.00000 -0.00000 3.12799 D94 -0.00947 -0.00000 -0.00000 -0.00000 -0.00000 -0.00947 D95 -0.00147 -0.00000 -0.00000 0.00000 -0.00000 -0.00147 D96 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D97 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D98 -0.00367 -0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D99 0.00179 -0.00000 0.00000 0.00000 0.00000 0.00179 D100 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D101 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D102 -0.00168 -0.00000 -0.00000 -0.00000 -0.00000 -0.00168 D103 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D104 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D105 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D106 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.020048D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183373 5.330482 7.762776 2 9 0 -0.085434 7.402328 1.271808 3 9 0 2.977819 10.137396 4.855358 4 8 0 2.686751 5.905089 5.076836 5 1 0 1.737207 5.731750 5.019503 6 7 0 4.841351 6.199038 1.554289 7 7 0 4.816783 8.211945 2.588409 8 7 0 4.679062 7.212149 3.487291 9 7 0 1.868454 7.711925 8.779726 10 7 0 -0.065139 9.160820 15.984449 11 6 0 4.913714 7.552482 1.448849 12 6 0 4.684524 6.024113 2.853226 13 6 0 4.398431 7.496474 4.869282 14 6 0 2.892467 7.298139 5.172279 15 6 0 2.048350 8.086320 4.118995 16 6 0 1.300382 7.382521 3.171700 17 6 0 0.629440 8.091645 2.183970 18 6 0 0.632479 9.490151 2.152829 19 6 0 1.408772 10.168295 3.072662 20 6 0 2.117872 9.476111 4.015726 21 6 0 2.532537 7.827718 6.501215 22 6 0 2.184413 7.103450 7.626807 23 6 0 1.763772 5.489007 9.390291 24 6 0 1.641517 6.834696 9.766253 25 6 0 1.279410 7.311333 11.108288 26 6 0 1.204783 6.437419 12.202042 27 6 0 0.858244 6.909005 13.459217 28 6 0 0.582614 8.272000 13.636563 29 6 0 0.658020 9.155937 12.550307 30 6 0 1.004917 8.673829 11.298223 31 6 0 0.225460 8.762347 14.931360 32 1 0 5.049363 8.067154 0.507476 33 1 0 4.572554 5.086235 3.376125 34 1 0 1.275534 6.299612 3.144242 35 1 0 -0.014660 9.994926 1.435342 36 1 0 2.538634 8.905148 6.626076 37 1 0 1.608851 4.611582 10.004472 38 1 0 1.427445 5.381975 12.084689 39 1 0 0.803272 6.231101 14.304460 40 1 0 0.443666 10.209809 12.694349 41 1 0 1.065983 9.347120 10.450045 42 1 0 4.693557 8.525389 5.062597 43 1 0 4.968454 6.820035 5.510597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181413 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808136 4.489774 4.579932 0.966937 0.000000 6 N 6.809152 5.079460 5.466304 4.139692 4.675658 7 N 6.481646 5.140102 3.496885 4.006356 4.641699 8 N 5.296121 5.257847 3.650055 2.864326 3.632322 9 N 2.608569 7.764172 4.744920 4.200674 4.251776 10 N 9.344689 14.817372 11.578858 11.711050 11.629145 11 C 7.228950 5.004535 4.694014 4.564599 5.114179 12 C 5.553428 5.210841 4.882670 2.991606 3.669456 13 C 4.239140 5.749411 2.998799 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570559 3.623169 2.369189 2.466330 2.540024 16 C 5.105733 2.351695 3.638384 2.781073 2.515996 17 C 6.415746 1.348422 4.103206 4.169200 3.851818 18 C 7.153993 2.377100 3.636373 5.061869 4.854258 19 C 6.782448 3.623024 2.375051 4.881072 4.856026 20 C 5.588462 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863568 2.870841 2.397736 2.687211 22 C 1.778174 6.754817 4.185122 2.861951 2.979864 23 C 1.688194 8.543426 6.606591 4.430677 4.377604 24 C 2.563238 8.686781 6.067159 4.893599 4.874145 25 C 3.991663 9.931134 7.068971 6.351105 6.306977 26 C 4.678679 11.048336 8.414705 7.297134 7.236734 27 C 6.057817 12.233840 9.430880 8.638032 8.566638 28 C 6.761385 12.413291 9.291193 9.126806 9.057576 29 C 6.315162 11.438200 8.096726 8.398603 8.342824 30 C 5.006607 10.165362 6.895279 7.014281 6.972403 31 C 8.185336 13.730611 10.535277 10.551470 10.474484 32 H 8.266961 5.233769 5.242259 5.579921 6.064889 33 H 5.001055 5.611532 5.499594 2.668182 3.340146 34 H 4.805646 2.564026 4.533683 2.425304 2.013010 35 H 8.162402 2.598715 4.546619 6.106134 5.838657 36 H 3.767829 6.149178 2.201536 3.379710 3.646069 37 H 2.423241 9.322998 7.676071 5.207362 5.110887 38 H 4.387825 11.103559 8.790956 7.139292 7.080618 39 H 6.746067 13.115319 10.453388 9.423524 9.345160 40 H 7.152260 11.774394 8.238747 9.032638 8.979395 41 H 4.960178 9.452408 5.964912 6.583756 6.558372 42 H 4.878465 6.202427 2.363317 3.300522 4.067712 43 H 3.879143 6.621795 3.923881 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958259 6.875687 6.013248 0.000000 10 N 15.526601 14.289416 13.508653 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448605 12 C 1.320012 2.207765 1.346662 6.775128 14.311787 13 C 3.587297 2.426787 1.438573 4.662486 12.092992 14 C 4.253943 3.348793 2.457335 3.772731 11.363100 15 C 4.235612 3.165864 2.843215 4.679204 12.100016 16 C 4.068797 3.659679 3.397661 5.646341 13.007442 17 C 4.660328 4.208550 4.344146 6.721855 13.859249 18 C 5.376270 4.396810 4.831658 6.971763 13.853117 19 C 5.462880 3.959337 4.427811 6.230219 13.034633 20 C 4.920897 3.304462 3.458968 5.086281 12.170262 21 C 5.696955 4.547027 3.751030 2.376137 9.922541 22 C 6.689751 5.791683 4.834323 1.341378 8.896260 23 C 8.448584 7.937308 6.805405 2.307621 7.765955 24 C 8.836253 7.968725 6.985307 1.339503 6.854888 25 C 10.256877 9.268896 8.345481 2.435086 5.385663 26 C 11.254160 10.421969 9.413698 3.711748 4.830757 27 C 12.573644 11.642257 10.683157 4.854157 3.507151 28 C 12.977495 11.831885 10.995994 5.055288 2.592712 29 C 12.130785 10.836321 10.103729 4.215164 3.509461 30 C 10.760440 9.518640 8.754798 2.830862 4.831449 31 C 14.381344 13.180730 12.377576 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336797 33 H 2.151667 3.232678 2.131482 6.588271 14.038529 34 H 3.905524 4.062808 3.540396 5.839937 13.223269 35 H 6.164719 5.277446 5.829697 7.918219 14.573085 36 H 6.192623 4.687564 4.159285 2.551691 9.717209 37 H 9.185568 8.845983 7.659163 3.343580 7.697918 38 H 11.100075 10.472615 9.372181 4.067669 5.631661 39 H 13.374378 12.541844 11.532360 5.818087 3.487084 40 H 12.630395 11.191320 10.568560 4.857337 3.490561 41 H 10.163578 8.784216 8.129722 2.471394 5.651882 42 H 4.212123 2.497005 2.050950 4.739196 11.930458 43 H 4.006765 3.240308 2.081169 4.592676 11.854025 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195719 1.548893 0.000000 15 C 3.952844 3.578307 2.536480 1.563065 0.000000 16 C 4.006653 3.660480 3.534498 2.558158 1.397196 17 C 4.380195 4.600685 4.665878 3.831571 2.399511 18 C 4.751749 5.378015 5.053341 4.362286 2.800221 19 C 4.665176 5.287054 4.393691 3.853250 2.416297 20 C 4.255107 4.455939 3.138226 2.584796 1.395355 21 C 5.592151 4.603461 2.500897 1.475152 2.444644 22 C 6.768891 5.495689 3.558130 2.562021 3.645448 23 C 8.789002 7.179857 5.604540 4.726366 5.883331 24 C 8.966700 7.596504 5.658520 4.783749 5.798586 25 C 10.323326 9.022072 6.977661 6.151286 7.074043 26 C 11.429379 9.983976 8.067860 7.280569 8.292535 27 C 12.692905 11.309752 9.309405 8.541828 9.489056 28 C 12.954401 11.754106 9.593077 8.827680 9.631561 29 C 11.996848 10.956936 8.703025 7.929658 8.611860 30 C 10.655809 9.585326 7.364331 6.556108 7.278408 31 C 14.325558 13.162922 10.966383 10.222353 10.985772 32 H 1.081421 3.132039 4.446880 5.196535 4.695692 33 H 3.148517 1.079619 2.840615 3.307776 3.990486 34 H 4.204806 3.432463 3.763074 2.779292 2.177088 35 H 5.500417 6.313484 6.124506 5.448738 3.885972 36 H 5.854434 5.209569 2.920537 2.195724 2.682595 37 H 9.631703 7.911721 6.517249 5.675856 6.848781 38 H 11.401151 9.810240 8.084551 7.321160 8.435122 39 H 13.561287 12.092879 10.175899 9.428681 10.427644 40 H 12.389673 11.504461 9.177910 8.429471 8.978915 41 H 9.952251 9.046982 6.758330 5.948881 6.529691 42 H 3.748891 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788499 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577999 4.725467 5.028157 4.300711 3.011112 22 C 4.550535 5.746211 6.170030 5.543927 4.321325 23 C 6.516978 7.745418 8.346846 7.869828 6.701367 24 C 6.626056 7.752112 8.126120 7.481391 6.346065 25 C 7.936934 8.981914 9.239372 8.529375 7.462821 26 C 9.080167 10.170017 10.518241 9.864412 8.779701 27 C 10.307896 11.339408 11.599470 10.899843 9.866925 28 C 10.527095 11.454109 11.548269 10.764500 9.816690 29 C 9.566395 10.420867 10.402880 9.561080 8.664453 30 C 8.233781 9.140543 9.189304 8.369968 7.410605 31 C 11.889028 12.771413 12.805711 12.000235 11.101430 32 H 4.649911 4.727257 4.923512 4.924315 4.783997 33 H 4.002728 5.099204 6.034495 5.994076 5.070066 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972956 4.902970 4.897509 3.936861 2.704989 37 H 7.379703 8.615703 9.295269 8.886342 7.732258 38 H 9.135628 10.295793 10.777333 10.204206 9.074513 39 H 11.203179 12.263691 12.582238 11.917273 10.868132 40 H 9.970375 10.723302 10.567744 9.670057 8.869034 41 H 7.542473 8.372263 8.309764 7.430855 6.521010 42 H 4.049107 4.999167 5.088208 4.177174 2.938360 43 H 4.386522 5.613420 6.099574 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527107 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550881 1.469476 0.000000 26 C 6.016253 4.726103 3.019587 2.506319 1.401997 27 C 7.215337 5.984441 4.403696 3.775847 2.422007 28 C 7.410316 6.328383 5.212583 4.262208 2.792952 29 C 6.470665 5.548282 4.965358 3.755847 2.422418 30 C 5.104979 4.163723 3.789348 2.476813 1.402789 31 C 8.789966 7.742476 6.616995 5.692046 4.222812 32 H 6.505125 7.734439 9.815618 9.942702 11.276570 33 H 4.630722 5.276427 6.649938 7.244435 8.693802 34 H 3.896721 4.643878 6.317324 6.653667 8.028052 35 H 6.070262 7.178495 9.313825 9.062785 10.121372 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082170 2.236079 2.935234 38 H 6.195003 4.838304 2.717416 2.744333 2.167417 39 H 8.150471 6.874561 5.061850 4.654278 3.407217 40 H 6.956483 6.193516 5.911468 4.626011 3.408111 41 H 4.478016 3.775661 4.061408 2.666662 2.150177 42 H 2.688191 3.859131 6.044187 5.856430 7.048454 43 H 2.816103 3.508498 5.205156 5.401790 6.721946 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793925 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417718 13.662152 13.869634 12.864647 11.539749 33 H 9.542767 10.898960 11.460598 10.772728 9.399920 34 H 9.059125 10.341383 10.698563 9.849568 8.496914 35 H 11.404593 12.444213 12.336734 11.166864 10.003062 36 H 6.241814 7.314377 7.305738 6.220620 4.922880 37 H 2.885528 4.216258 5.257748 5.294953 4.305854 38 H 1.085040 2.131933 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413533 2.159208 1.085053 2.150211 41 H 3.399282 3.878489 3.397562 2.148042 1.084645 42 H 8.216012 9.371529 9.511938 8.529300 7.246456 43 H 7.686811 8.948872 9.347466 8.578683 7.255535 31 32 33 34 35 31 C 0.000000 32 H 15.225038 0.000000 33 H 12.881556 4.164418 0.000000 34 H 12.087344 4.931382 3.520851 0.000000 35 H 13.554314 5.497415 6.993170 4.270866 0.000000 36 H 8.622581 6.666579 5.411388 4.528511 5.886481 37 H 6.589147 10.675722 7.276250 7.072715 10.249203 38 H 4.579871 12.424184 9.263814 8.988699 11.694767 39 H 2.670969 14.551878 11.616657 11.170416 13.433153 40 H 2.673383 13.203155 11.407368 10.353076 11.270381 41 H 4.596806 10.787044 8.971708 7.918711 9.102325 42 H 10.835707 4.591917 3.832312 4.507443 6.122403 43 H 10.724708 5.156847 2.778267 4.416800 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591201 2.225695 0.000000 39 H 8.313819 4.664944 2.457232 0.000000 40 H 6.550951 6.319275 4.964623 4.307190 0.000000 41 H 4.121502 4.787334 4.304078 4.963376 2.483628 42 H 2.689308 7.018221 8.358129 10.286404 8.896206 43 H 3.390578 6.029851 7.604304 9.748211 9.141694 41 42 43 41 H 0.000000 42 H 6.546689 0.000000 43 H 6.783332 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396538 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4997568672 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4549579357 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1400. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3250 337. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2148 408. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 A.U. after 4 cycles NFock= 4 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 0.000000400 -0.000000079 -0.000000207 2 9 -0.000000589 0.000000184 0.000000238 3 9 -0.000000588 0.000000268 0.000000107 4 8 0.000000024 0.000000215 -0.000000206 5 1 0.000000040 0.000000106 -0.000000110 6 7 -0.000000403 0.000000810 -0.000000407 7 7 -0.000000558 0.000000723 -0.000000242 8 7 -0.000000323 0.000000624 -0.000000294 9 7 0.000000192 -0.000000204 0.000000028 10 7 0.000000786 -0.000001067 0.000000380 11 6 -0.000000595 0.000000834 -0.000000302 12 6 -0.000000241 0.000000682 -0.000000422 13 6 -0.000000209 0.000000469 -0.000000263 14 6 -0.000000152 0.000000248 -0.000000087 15 6 -0.000000378 0.000000241 0.000000044 16 6 -0.000000386 0.000000199 0.000000074 17 6 -0.000000594 0.000000178 0.000000204 18 6 -0.000000776 0.000000188 0.000000325 19 6 -0.000000756 0.000000224 0.000000317 20 6 -0.000000552 0.000000252 0.000000188 21 6 -0.000000076 0.000000080 -0.000000027 22 6 0.000000142 -0.000000040 -0.000000031 23 6 0.000000554 -0.000000256 -0.000000131 24 6 0.000000410 -0.000000311 0.000000002 25 6 0.000000500 -0.000000470 0.000000069 26 6 0.000000733 -0.000000568 0.000000012 27 6 0.000000808 -0.000000719 0.000000090 28 6 0.000000649 -0.000000782 0.000000229 29 6 0.000000411 -0.000000688 0.000000303 30 6 0.000000334 -0.000000526 0.000000230 31 6 0.000000731 -0.000000947 0.000000293 32 1 -0.000000768 0.000000928 -0.000000276 33 1 -0.000000051 0.000000622 -0.000000477 34 1 -0.000000240 0.000000199 -0.000000012 35 1 -0.000000927 0.000000178 0.000000440 36 1 -0.000000208 0.000000075 0.000000071 37 1 0.000000738 -0.000000345 -0.000000187 38 1 0.000000862 -0.000000545 -0.000000107 39 1 0.000000992 -0.000000806 0.000000031 40 1 0.000000289 -0.000000724 0.000000412 41 1 0.000000157 -0.000000446 0.000000270 42 1 -0.000000331 0.000000500 -0.000000198 43 1 -0.000000052 0.000000496 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001067 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000005 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 Trust test= 0.00D+00 RLast= 8.69D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00277 0.00559 0.00620 0.01085 Eigenvalues --- 0.01299 0.01402 0.01487 0.01569 0.01795 Eigenvalues --- 0.01828 0.01839 0.01923 0.02020 0.02056 Eigenvalues --- 0.02062 0.02105 0.02123 0.02129 0.02165 Eigenvalues --- 0.02169 0.02179 0.02196 0.02200 0.02271 Eigenvalues --- 0.02312 0.02382 0.02407 0.02459 0.02472 Eigenvalues --- 0.02554 0.03942 0.04627 0.05439 0.05513 Eigenvalues --- 0.05747 0.06381 0.06553 0.07304 0.07464 Eigenvalues --- 0.07978 0.08383 0.09227 0.12514 0.12795 Eigenvalues --- 0.15148 0.15618 0.15777 0.15871 0.15985 Eigenvalues --- 0.16002 0.16004 0.16010 0.16025 0.16152 Eigenvalues --- 0.16173 0.16480 0.19231 0.21162 0.22020 Eigenvalues --- 0.22919 0.23120 0.23346 0.23560 0.23817 Eigenvalues --- 0.23993 0.24600 0.24759 0.24836 0.24924 Eigenvalues --- 0.25008 0.25335 0.25744 0.25929 0.26063 Eigenvalues --- 0.27054 0.29860 0.32496 0.33849 0.34374 Eigenvalues --- 0.34407 0.34901 0.35062 0.35258 0.35299 Eigenvalues --- 0.35317 0.35383 0.35440 0.35554 0.35733 Eigenvalues --- 0.35927 0.36061 0.36414 0.37063 0.39998 Eigenvalues --- 0.40729 0.41536 0.41625 0.41935 0.42356 Eigenvalues --- 0.43194 0.43922 0.44783 0.44905 0.45410 Eigenvalues --- 0.45818 0.46414 0.46605 0.46861 0.48446 Eigenvalues --- 0.48812 0.51446 0.52227 0.52345 0.52930 Eigenvalues --- 0.53574 0.54148 0.54559 0.56459 0.57476 Eigenvalues --- 0.60111 0.67081 1.26239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.37261243D-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= 3.55356809D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 0.00000 0.00000 -0.00000 -0.00000 3.36026 R2 3.19022 0.00000 0.00000 -0.00000 -0.00000 3.19022 R3 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R4 2.59229 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R5 1.82725 0.00000 0.00000 0.00000 0.00000 1.82725 R6 2.66714 0.00000 0.00000 -0.00000 -0.00000 2.66714 R7 2.56903 0.00000 0.00000 -0.00000 -0.00000 2.56903 R8 2.49446 -0.00000 0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 0.00000 0.00000 -0.00000 -0.00000 2.55396 R10 2.49478 -0.00000 0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 0.00000 0.00000 0.00000 0.00000 2.54482 R12 2.71851 -0.00000 0.00000 -0.00000 -0.00000 2.71851 R13 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R14 2.53129 0.00000 0.00000 0.00000 0.00000 2.53129 R15 2.19747 0.00000 0.00000 0.00000 0.00000 2.19747 R16 2.04359 -0.00000 0.00000 -0.00000 -0.00000 2.04359 R17 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92698 -0.00000 0.00000 0.00000 0.00000 2.92698 R19 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95376 0.00000 0.00000 0.00000 0.00000 2.95376 R22 2.78763 -0.00000 0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R24 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R25 2.62436 -0.00000 0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R27 2.64345 0.00000 0.00000 -0.00000 -0.00000 2.64345 R28 2.61070 0.00000 0.00000 0.00000 0.00000 2.61070 R29 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R30 2.58507 -0.00000 0.00000 0.00000 0.00000 2.58507 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R33 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R34 2.04501 0.00000 0.00000 -0.00000 -0.00000 2.04501 R35 2.77691 -0.00000 0.00000 0.00000 0.00000 2.77691 R36 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65089 -0.00000 0.00000 0.00000 0.00000 2.65089 R38 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R39 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.64911 -0.00000 0.00000 -0.00000 -0.00000 2.64911 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 -0.00000 0.00000 -0.00000 -0.00000 2.65033 R43 2.70204 -0.00000 0.00000 -0.00000 -0.00000 2.70204 R44 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R45 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R46 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 A1 1.55103 -0.00000 0.00000 0.00000 0.00000 1.55103 A2 1.90083 -0.00000 0.00000 0.00000 0.00000 1.90083 A3 1.78705 0.00000 0.00000 -0.00000 -0.00000 1.78705 A4 1.78447 -0.00000 0.00000 0.00000 0.00000 1.78447 A5 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A6 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A7 2.24911 0.00000 0.00000 -0.00000 -0.00000 2.24911 A8 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A9 2.01136 0.00000 0.00000 0.00000 0.00000 2.01136 A10 2.15077 -0.00000 0.00000 0.00000 0.00000 2.15077 A11 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A12 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A13 2.21936 -0.00000 0.00000 -0.00000 -0.00000 2.21936 A14 2.13876 -0.00000 0.00000 0.00000 0.00000 2.13876 A15 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A16 1.88049 0.00000 0.00000 0.00000 0.00000 1.88049 A17 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.88931 0.00000 0.00000 -0.00000 -0.00000 1.88931 A20 1.91747 0.00000 0.00000 0.00000 0.00000 1.91747 A21 1.82851 0.00000 0.00000 0.00000 0.00000 1.82851 A22 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A23 1.96026 0.00000 0.00000 0.00000 0.00000 1.96026 A24 1.90570 -0.00000 0.00000 -0.00000 -0.00000 1.90570 A25 1.94711 -0.00000 0.00000 -0.00000 -0.00000 1.94711 A26 1.86949 0.00000 0.00000 0.00000 0.00000 1.86949 A27 2.08515 -0.00000 0.00000 -0.00000 -0.00000 2.08515 A28 2.12375 0.00000 0.00000 0.00000 0.00000 2.12375 A29 2.06941 0.00000 0.00000 0.00000 0.00000 2.06941 A30 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A31 2.13280 -0.00000 0.00000 0.00000 0.00000 2.13280 A32 2.07284 0.00000 0.00000 -0.00000 -0.00000 2.07284 A33 2.06716 0.00000 0.00000 0.00000 0.00000 2.06716 A34 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A35 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A36 2.06820 0.00000 0.00000 -0.00000 -0.00000 2.06820 A37 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A38 2.14658 -0.00000 0.00000 -0.00000 -0.00000 2.14658 A39 2.09659 0.00000 0.00000 0.00000 0.00000 2.09660 A40 2.05565 0.00000 0.00000 0.00000 0.00000 2.05565 A41 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A42 2.12842 -0.00000 0.00000 -0.00000 -0.00000 2.12842 A43 2.22259 -0.00000 0.00000 -0.00000 -0.00000 2.22259 A44 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 A45 2.01299 0.00000 0.00000 0.00000 0.00000 2.01299 A46 1.96756 0.00000 0.00000 -0.00000 -0.00000 1.96756 A47 2.19511 -0.00000 0.00000 0.00000 0.00000 2.19511 A48 2.11912 0.00000 0.00000 0.00000 0.00000 2.11912 A49 1.95000 -0.00000 0.00000 0.00000 0.00000 1.95000 A50 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A51 2.23104 0.00000 0.00000 0.00000 0.00000 2.23105 A52 2.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00000 A53 2.09664 0.00000 0.00000 -0.00000 -0.00000 2.09664 A54 2.18645 0.00000 0.00000 0.00000 0.00000 2.18645 A55 2.12165 -0.00000 0.00000 0.00000 0.00000 2.12165 A56 2.07935 0.00000 0.00000 -0.00000 -0.00000 2.07935 A57 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A58 2.10434 -0.00000 0.00000 0.00000 0.00000 2.10434 A59 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A60 2.07160 -0.00000 0.00000 -0.00000 -0.00000 2.07160 A61 2.08803 -0.00000 0.00000 0.00000 0.00000 2.08803 A62 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.09325 -0.00000 0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A65 2.09105 -0.00000 0.00000 0.00000 0.00000 2.09105 A66 2.09284 -0.00000 0.00000 0.00000 0.00000 2.09284 A67 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A68 2.09291 -0.00000 0.00000 0.00000 0.00000 2.09291 A69 2.10282 0.00000 0.00000 -0.00000 -0.00000 2.10282 A70 2.10506 -0.00000 0.00000 0.00000 0.00000 2.10506 A71 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A72 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A73 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00726 0.00000 0.00000 0.00000 0.00000 -0.00726 D2 3.07784 0.00000 0.00000 0.00000 0.00000 3.07784 D3 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D4 3.12662 0.00000 0.00000 0.00000 0.00000 3.12662 D5 -2.87952 -0.00000 0.00000 0.00000 0.00000 -2.87952 D6 -0.81658 -0.00000 0.00000 0.00000 0.00000 -0.81658 D7 1.28720 0.00000 0.00000 0.00000 0.00000 1.28720 D8 0.00370 0.00000 0.00000 -0.00000 -0.00000 0.00370 D9 3.13641 0.00000 0.00000 0.00000 0.00000 3.13641 D10 -0.01131 -0.00000 0.00000 -0.00000 -0.00000 -0.01131 D11 3.12981 0.00000 0.00000 0.00000 0.00000 3.12981 D12 -0.01206 -0.00000 0.00000 -0.00000 -0.00000 -0.01206 D13 -3.02690 0.00000 0.00000 0.00000 0.00000 -3.02690 D14 0.00516 -0.00000 0.00000 0.00000 0.00000 0.00516 D15 -3.12772 -0.00000 0.00000 0.00000 0.00000 -3.12772 D16 0.01550 0.00000 0.00000 0.00000 0.00000 0.01550 D17 -3.12565 -0.00000 0.00000 -0.00000 -0.00000 -3.12565 D18 3.01723 -0.00000 0.00000 -0.00000 -0.00000 3.01723 D19 -0.12391 -0.00000 0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 -0.00000 0.00000 -0.00000 -0.00000 1.75012 D21 -0.35969 0.00000 0.00000 -0.00000 -0.00000 -0.35969 D22 -2.44819 -0.00000 0.00000 -0.00000 -0.00000 -2.44819 D23 -1.23814 -0.00000 0.00000 -0.00000 -0.00000 -1.23814 D24 2.93524 0.00000 0.00000 -0.00000 -0.00000 2.93524 D25 0.84674 0.00000 0.00000 -0.00000 -0.00000 0.84674 D26 0.01244 -0.00000 0.00000 -0.00000 -0.00000 0.01244 D27 -3.07544 -0.00000 0.00000 -0.00000 -0.00000 -3.07544 D28 -0.01246 -0.00000 0.00000 0.00000 0.00000 -0.01246 D29 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D30 1.20773 -0.00000 0.00000 -0.00000 -0.00000 1.20773 D31 -0.88738 0.00000 0.00000 -0.00000 -0.00000 -0.88738 D32 -2.95035 0.00000 0.00000 -0.00000 -0.00000 -2.95035 D33 -2.99444 -0.00000 0.00000 -0.00000 -0.00000 -2.99444 D34 1.19364 0.00000 0.00000 -0.00000 -0.00000 1.19364 D35 -0.86933 -0.00000 0.00000 -0.00000 -0.00000 -0.86933 D36 -0.89401 -0.00000 0.00000 -0.00000 -0.00000 -0.89402 D37 -2.98913 0.00000 0.00000 -0.00000 -0.00000 -2.98913 D38 1.23109 -0.00000 0.00000 -0.00000 -0.00000 1.23109 D39 -0.08429 -0.00000 0.00000 -0.00000 -0.00000 -0.08429 D40 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D41 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 D42 -1.10205 -0.00000 0.00000 -0.00000 -0.00000 -1.10205 D43 -2.24009 -0.00000 0.00000 -0.00000 -0.00000 -2.24009 D44 1.00894 -0.00000 0.00000 -0.00000 -0.00000 1.00894 D45 0.13404 -0.00000 0.00000 -0.00000 -0.00000 0.13404 D46 -3.00955 -0.00000 0.00000 -0.00000 -0.00000 -3.00955 D47 -1.91297 -0.00000 0.00000 -0.00000 -0.00000 -1.91297 D48 1.22663 -0.00000 0.00000 -0.00000 -0.00000 1.22663 D49 2.28567 -0.00000 0.00000 -0.00000 -0.00000 2.28567 D50 -0.85792 -0.00000 0.00000 -0.00000 -0.00000 -0.85792 D51 -3.06400 0.00000 0.00000 0.00000 0.00000 -3.06400 D52 0.00990 0.00000 0.00000 -0.00000 -0.00000 0.00990 D53 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D54 3.04741 -0.00000 0.00000 -0.00000 -0.00000 3.04741 D55 0.02297 -0.00000 0.00000 -0.00000 -0.00000 0.02297 D56 3.11062 -0.00000 0.00000 -0.00000 -0.00000 3.11062 D57 -3.01212 -0.00000 0.00000 0.00000 0.00000 -3.01212 D58 0.07553 -0.00000 0.00000 -0.00000 -0.00000 0.07553 D59 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13736 D60 -0.05393 -0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.06111 0.00000 0.00000 0.00000 0.00000 0.06111 D62 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D63 -3.10520 -0.00000 0.00000 -0.00000 -0.00000 -3.10520 D64 0.08696 0.00000 0.00000 -0.00000 -0.00000 0.08696 D65 0.08676 -0.00000 0.00000 -0.00000 -0.00000 0.08676 D66 -3.00426 -0.00000 0.00000 -0.00000 -0.00000 -3.00426 D67 -0.03786 0.00000 0.00000 0.00000 0.00000 -0.03786 D68 3.05071 0.00000 0.00000 0.00000 0.00000 3.05071 D69 3.04352 -0.00000 0.00000 -0.00000 -0.00000 3.04351 D70 -0.04286 -0.00000 0.00000 0.00000 0.00000 -0.04286 D71 0.06879 -0.00000 0.00000 -0.00000 -0.00000 0.06879 D72 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D73 -3.07084 -0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.00968 -0.00000 0.00000 0.00000 0.00000 0.00968 D75 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D76 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D77 -3.11810 -0.00000 0.00000 -0.00000 -0.00000 -3.11811 D78 0.00906 -0.00000 0.00000 -0.00000 -0.00000 0.00906 D79 -2.99515 -0.00000 0.00000 -0.00003 -0.00003 -2.99518 D80 0.14412 -0.00000 0.00000 -0.00003 -0.00003 0.14408 D81 0.16160 -0.00000 0.00000 -0.00003 -0.00003 0.16157 D82 -2.98231 -0.00000 0.00000 -0.00003 -0.00003 -2.98235 D83 -3.13921 0.00000 0.00000 -0.00000 -0.00000 -3.13921 D84 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01441 D85 0.00471 0.00000 0.00000 -0.00000 -0.00000 0.00471 D86 -3.12485 -0.00000 0.00000 -0.00000 -0.00000 -3.12485 D87 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D88 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D89 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D90 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D91 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D92 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13928 D93 3.12799 0.00000 0.00000 0.00000 0.00000 3.12799 D94 -0.00947 0.00000 0.00000 0.00000 0.00000 -0.00947 D95 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D96 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D97 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D98 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00367 D99 0.00179 0.00000 0.00000 -0.00000 -0.00000 0.00179 D100 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D101 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D102 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D103 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D104 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.13887 -0.00000 0.00000 -0.00000 -0.00000 -3.13887 D106 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 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=-8.472712D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183380 5.330483 7.762777 2 9 0 -0.085432 7.402310 1.271807 3 9 0 2.977804 10.137398 4.855356 4 8 0 2.686758 5.905090 5.076838 5 1 0 1.737216 5.731746 5.019503 6 7 0 4.841358 6.199045 1.554290 7 7 0 4.816778 8.211953 2.588408 8 7 0 4.679063 7.212158 3.487292 9 7 0 1.868452 7.711925 8.779726 10 7 0 -0.065133 9.160822 15.984450 11 6 0 4.913713 7.552490 1.448849 12 6 0 4.684532 6.024122 2.853228 13 6 0 4.398430 7.496484 4.869282 14 6 0 2.892468 7.298141 5.172279 15 6 0 2.048346 8.086316 4.118994 16 6 0 1.300383 7.382512 3.171700 17 6 0 0.629437 8.091632 2.183969 18 6 0 0.632469 9.490138 2.152826 19 6 0 1.408758 10.168287 3.072660 20 6 0 2.117861 9.476107 4.015725 21 6 0 2.532536 7.827719 6.501215 22 6 0 2.184413 7.103450 7.626807 23 6 0 1.763778 5.489006 9.390291 24 6 0 1.641518 6.834695 9.766253 25 6 0 1.279410 7.311333 11.108288 26 6 0 1.204747 6.437412 12.202036 27 6 0 0.858210 6.908999 13.459210 28 6 0 0.582617 8.272001 13.636564 29 6 0 0.658057 9.155944 12.550315 30 6 0 1.004953 8.673834 11.298230 31 6 0 0.225464 8.762349 14.931361 32 1 0 5.049359 8.067161 0.507475 33 1 0 4.572568 5.086243 3.376128 34 1 0 1.275542 6.299603 3.144243 35 1 0 -0.014672 9.994909 1.435338 36 1 0 2.538628 8.905149 6.626076 37 1 0 1.608862 4.611581 10.004472 38 1 0 1.427378 5.381963 12.084677 39 1 0 0.803209 6.231091 14.304447 40 1 0 0.443732 10.209820 12.694362 41 1 0 1.066045 9.347130 10.450058 42 1 0 4.693551 8.525400 5.062596 43 1 0 4.968457 6.820048 5.510598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181411 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792459 4.940139 4.248081 0.000000 5 H 2.808135 4.489773 4.579932 0.966937 0.000000 6 N 6.809152 5.079458 5.466305 4.139692 4.675657 7 N 6.481647 5.140100 3.496886 4.006356 4.641698 8 N 5.296122 5.257846 3.650056 2.864326 3.632321 9 N 2.608569 7.764173 4.744919 4.200674 4.251776 10 N 9.344690 14.817377 11.578856 11.711051 11.629148 11 C 7.228950 5.004533 4.694015 4.564598 5.114178 12 C 5.553428 5.210840 4.882671 2.991606 3.669456 13 C 4.239141 5.749410 2.998800 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570558 3.623169 2.369189 2.466330 2.540024 16 C 5.105732 2.351695 3.638384 2.781073 2.515995 17 C 6.415745 1.348422 4.103206 4.169200 3.851817 18 C 7.153992 2.377100 3.636373 5.061869 4.854258 19 C 6.782447 3.623024 2.375051 4.881072 4.856025 20 C 5.588461 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863568 2.870841 2.397736 2.687211 22 C 1.778174 6.754817 4.185122 2.861951 2.979865 23 C 1.688194 8.543424 6.606591 4.430677 4.377604 24 C 2.563238 8.686781 6.067159 4.893599 4.874145 25 C 3.991663 9.931134 7.068970 6.351105 6.306978 26 C 4.678679 11.048326 8.414709 7.297134 7.236730 27 C 6.057817 12.233831 9.430883 8.638032 8.566635 28 C 6.761387 12.413294 9.291191 9.126806 9.057578 29 C 6.315163 11.438215 8.096719 8.398603 8.342831 30 C 5.006608 10.165377 6.895272 7.014281 6.972410 31 C 8.185337 13.730615 10.535275 10.551471 10.474487 32 H 8.266961 5.233766 5.242260 5.579920 6.064887 33 H 5.001055 5.611533 5.499595 2.668183 3.340146 34 H 4.805645 2.564026 4.533683 2.425303 2.013010 35 H 8.162401 2.598715 4.546619 6.106134 5.838657 36 H 3.767828 6.149180 2.201536 3.379710 3.646070 37 H 2.423240 9.322996 7.676070 5.207361 5.110886 38 H 4.387825 11.103538 8.790964 7.139293 7.080609 39 H 6.746067 13.115303 10.453393 9.423525 9.345154 40 H 7.152262 11.774417 8.238737 9.032638 8.979405 41 H 4.960179 9.452435 5.964900 6.583757 6.558384 42 H 4.878466 6.202426 2.363317 3.300522 4.067712 43 H 3.879145 6.621795 3.923882 2.496286 3.444778 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958259 6.875687 6.013248 0.000000 10 N 15.526599 14.289414 13.508651 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448603 12 C 1.320012 2.207765 1.346662 6.775128 14.311785 13 C 3.587297 2.426787 1.438573 4.662486 12.092989 14 C 4.253943 3.348793 2.457336 3.772730 11.363099 15 C 4.235612 3.165864 2.843215 4.679204 12.100017 16 C 4.068797 3.659677 3.397660 5.646342 13.007444 17 C 4.660328 4.208548 4.344145 6.721856 13.859253 18 C 5.376270 4.396809 4.831657 6.971764 13.853119 19 C 5.462880 3.959336 4.427811 6.230220 13.034634 20 C 4.920897 3.304462 3.458968 5.086281 12.170261 21 C 5.696955 4.547027 3.751030 2.376137 9.922540 22 C 6.689751 5.791683 4.834323 1.341377 8.896259 23 C 8.448583 7.937308 6.805405 2.307621 7.765957 24 C 8.836253 7.968725 6.985307 1.339503 6.854888 25 C 10.256877 9.268896 8.345481 2.435086 5.385663 26 C 11.254165 10.421976 9.413706 3.711750 4.830757 27 C 12.573648 11.642263 10.683163 4.854158 3.507151 28 C 12.977494 11.831883 10.995993 5.055288 2.592712 29 C 12.130779 10.836312 10.103721 4.215162 3.509461 30 C 10.760434 9.518631 8.754789 2.830859 4.831449 31 C 14.381343 13.180728 12.377575 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869864 16.336795 33 H 2.151667 3.232678 2.131482 6.588271 14.038527 34 H 3.905522 4.062806 3.540395 5.839937 13.223272 35 H 6.164719 5.277444 5.829697 7.918220 14.573088 36 H 6.192622 4.687563 4.159284 2.551692 9.717207 37 H 9.185568 8.845983 7.659163 3.343579 7.697921 38 H 11.100087 10.472631 9.372198 4.067673 5.631661 39 H 13.374385 12.541855 11.532371 5.818089 3.487084 40 H 12.630385 11.191305 10.568545 4.857333 3.490561 41 H 10.163568 8.784200 8.129706 2.471389 5.651882 42 H 4.212123 2.497005 2.050950 4.739196 11.930454 43 H 4.006765 3.240308 2.081169 4.592676 11.854022 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195719 1.548893 0.000000 15 C 3.952843 3.578308 2.536480 1.563065 0.000000 16 C 4.006652 3.660480 3.534497 2.558158 1.397196 17 C 4.380193 4.600685 4.665878 3.831571 2.399511 18 C 4.751748 5.378015 5.053341 4.362286 2.800221 19 C 4.665175 5.287055 4.393691 3.853250 2.416297 20 C 4.255108 4.455940 3.138227 2.584796 1.395355 21 C 5.592151 4.603461 2.500897 1.475152 2.444644 22 C 6.768891 5.495689 3.558130 2.562021 3.645448 23 C 8.789002 7.179857 5.604541 4.726366 5.883330 24 C 8.966700 7.596505 5.658521 4.783749 5.798586 25 C 10.323326 9.022072 6.977662 6.151286 7.074043 26 C 11.429385 9.983983 8.067870 7.280572 8.292533 27 C 12.692910 11.309757 9.309413 8.541830 9.489054 28 C 12.954400 11.754105 9.593075 8.827679 9.631561 29 C 11.996841 10.956929 8.703015 7.929655 8.611862 30 C 10.655802 9.585319 7.364320 6.556105 7.278412 31 C 14.325556 13.162920 10.966380 10.222352 10.985773 32 H 1.081421 3.132039 4.446880 5.196534 4.695691 33 H 3.148517 1.079619 2.840615 3.307777 3.990487 34 H 4.204804 3.432462 3.763073 2.779292 2.177088 35 H 5.500416 6.313484 6.124506 5.448738 3.885972 36 H 5.854434 5.209569 2.920536 2.195724 2.682596 37 H 9.631702 7.911720 6.517249 5.675856 6.848780 38 H 11.401164 9.810253 8.084570 7.321165 8.435119 39 H 13.561296 12.092888 10.175912 9.428685 10.427641 40 H 12.389661 11.504450 9.177893 8.429467 8.978919 41 H 9.952238 9.046970 6.758309 5.948876 6.529697 42 H 3.748892 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788498 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577999 4.725468 5.028158 4.300712 3.011113 22 C 4.550535 5.746211 6.170031 5.543927 4.321325 23 C 6.516976 7.745416 8.346845 7.869827 6.701367 24 C 6.626056 7.752112 8.126120 7.481391 6.346065 25 C 7.936935 8.981915 9.239373 8.529375 7.462821 26 C 9.080161 10.170009 10.518234 9.864408 8.779700 27 C 10.307891 11.339402 11.599464 10.899839 9.866924 28 C 10.527096 11.454111 11.548271 10.764501 9.816689 29 C 9.566403 10.420878 10.402889 9.561085 8.664454 30 C 8.233789 9.140554 9.189315 8.369973 7.410607 31 C 11.889030 12.771416 12.805713 12.000235 11.101430 32 H 4.649909 4.727255 4.923510 4.924314 4.783997 33 H 4.002728 5.099205 6.034495 5.994076 5.070067 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972957 4.902972 4.897511 3.936863 2.704990 37 H 7.379702 8.615701 9.295268 8.886341 7.732257 38 H 9.135616 10.295777 10.777320 10.204200 9.074512 39 H 11.203170 12.263679 12.582227 11.917267 10.868130 40 H 9.970387 10.723319 10.567759 9.670065 8.869035 41 H 7.542489 8.372284 8.309783 7.430865 6.521012 42 H 4.049107 4.999166 5.088208 4.177174 2.938360 43 H 4.386522 5.613419 6.099573 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223555 1.402560 0.000000 25 C 4.802302 3.603186 2.550882 1.469477 0.000000 26 C 6.016256 4.726105 3.019586 2.506319 1.401997 27 C 7.215339 5.984443 4.403696 3.775847 2.422007 28 C 7.410316 6.328383 5.212584 4.262208 2.792953 29 C 6.470662 5.548281 4.965360 3.755847 2.422418 30 C 5.104976 4.163722 3.789351 2.476813 1.402789 31 C 8.789965 7.742476 6.616996 5.692047 4.222812 32 H 6.505125 7.734439 9.815618 9.942702 11.276570 33 H 4.630722 5.276427 6.649938 7.244435 8.693802 34 H 3.896721 4.643878 6.317323 6.653667 8.028052 35 H 6.070262 7.178496 9.313824 9.062785 10.121372 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082170 2.236080 2.935235 38 H 6.195010 4.838308 2.717414 2.744335 2.167417 39 H 8.150475 6.874563 5.061849 4.654278 3.407217 40 H 6.956478 6.193514 5.911471 4.626011 3.408111 41 H 4.478010 3.775658 4.061411 2.666662 2.150177 42 H 2.688191 3.859131 6.044188 5.856431 7.048454 43 H 2.816103 3.508498 5.205157 5.401791 6.721946 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794741 2.432059 1.402492 0.000000 30 C 2.420406 2.793924 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417724 13.662157 13.869633 12.864640 11.539743 33 H 9.542773 10.898965 11.460598 10.772723 9.399914 34 H 9.059118 10.341378 10.698565 9.849577 8.496923 35 H 11.404584 12.444206 12.336737 11.166877 10.003075 36 H 6.241818 7.314380 7.305737 6.220615 4.922874 37 H 2.885525 4.216257 5.257751 5.294958 4.305859 38 H 1.085040 2.131932 3.387372 3.879639 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159208 1.085053 2.150211 41 H 3.399282 3.878489 3.397562 2.148042 1.084645 42 H 8.216024 9.371539 9.511936 8.529287 7.246442 43 H 7.686824 8.948882 9.347464 8.578670 7.255520 31 32 33 34 35 31 C 0.000000 32 H 15.225037 0.000000 33 H 12.881555 4.164418 0.000000 34 H 12.087346 4.931379 3.520851 0.000000 35 H 13.554317 5.497413 6.993171 4.270866 0.000000 36 H 8.622580 6.666579 5.411388 4.528512 5.886482 37 H 6.589150 10.675721 7.276249 7.072713 10.249202 38 H 4.579871 12.424196 9.263827 8.988686 11.694750 39 H 2.670969 14.551886 11.616665 11.170406 13.433139 40 H 2.673383 13.203144 11.407358 10.353091 11.270401 41 H 4.596806 10.787032 8.971697 7.918728 9.102348 42 H 10.835704 4.591917 3.832312 4.507443 6.122403 43 H 10.724705 5.156847 2.778267 4.416800 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591210 2.225685 0.000000 39 H 8.313823 4.664941 2.457232 0.000000 40 H 6.550943 6.319282 4.964623 4.307190 0.000000 41 H 4.121491 4.787340 4.304078 4.963376 2.483628 42 H 2.689307 7.018222 8.358152 10.286420 8.896184 43 H 3.390577 6.029852 7.604331 9.748228 9.141672 41 42 43 41 H 0.000000 42 H 6.546662 0.000000 43 H 6.783305 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396539 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4997933842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4549944612 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000029 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2289 2108. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2899 1247. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000402 -0.000000086 -0.000000211 2 9 -0.000000587 0.000000184 0.000000242 3 9 -0.000000564 0.000000284 0.000000130 4 8 0.000000018 0.000000201 -0.000000201 5 1 0.000000046 0.000000106 -0.000000112 6 7 -0.000000398 0.000000809 -0.000000415 7 7 -0.000000541 0.000000720 -0.000000247 8 7 -0.000000333 0.000000617 -0.000000312 9 7 0.000000200 -0.000000200 0.000000009 10 7 0.000000785 -0.000001067 0.000000381 11 6 -0.000000607 0.000000846 -0.000000303 12 6 -0.000000236 0.000000680 -0.000000408 13 6 -0.000000223 0.000000462 -0.000000248 14 6 -0.000000145 0.000000289 -0.000000097 15 6 -0.000000371 0.000000199 0.000000063 16 6 -0.000000385 0.000000216 0.000000070 17 6 -0.000000590 0.000000193 0.000000200 18 6 -0.000000767 0.000000211 0.000000346 19 6 -0.000000771 0.000000188 0.000000300 20 6 -0.000000579 0.000000265 0.000000141 21 6 -0.000000080 0.000000067 -0.000000030 22 6 0.000000139 -0.000000019 -0.000000029 23 6 0.000000550 -0.000000273 -0.000000133 24 6 0.000000415 -0.000000303 0.000000007 25 6 0.000000495 -0.000000468 0.000000080 26 6 0.000000737 -0.000000589 0.000000018 27 6 0.000000810 -0.000000709 0.000000102 28 6 0.000000648 -0.000000786 0.000000231 29 6 0.000000402 -0.000000684 0.000000311 30 6 0.000000335 -0.000000522 0.000000218 31 6 0.000000730 -0.000000947 0.000000293 32 1 -0.000000768 0.000000927 -0.000000277 33 1 -0.000000056 0.000000624 -0.000000474 34 1 -0.000000245 0.000000200 -0.000000007 35 1 -0.000000923 0.000000169 0.000000447 36 1 -0.000000207 0.000000072 0.000000069 37 1 0.000000734 -0.000000349 -0.000000177 38 1 0.000000872 -0.000000539 -0.000000112 39 1 0.000001000 -0.000000807 0.000000031 40 1 0.000000283 -0.000000725 0.000000408 41 1 0.000000150 -0.000000448 0.000000266 42 1 -0.000000327 0.000000495 -0.000000202 43 1 -0.000000050 0.000000498 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001067 RMS 0.000000451 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 0.000000008 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 36 Trust test= 0.00D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00031 0.00266 0.00560 0.00640 0.01093 Eigenvalues --- 0.01298 0.01400 0.01486 0.01569 0.01795 Eigenvalues --- 0.01828 0.01838 0.01923 0.02020 0.02058 Eigenvalues --- 0.02062 0.02118 0.02124 0.02129 0.02165 Eigenvalues --- 0.02169 0.02179 0.02196 0.02200 0.02270 Eigenvalues --- 0.02314 0.02382 0.02410 0.02459 0.02474 Eigenvalues --- 0.02556 0.03950 0.04630 0.05446 0.05518 Eigenvalues --- 0.05754 0.06381 0.06561 0.07304 0.07526 Eigenvalues --- 0.07974 0.08383 0.09227 0.12518 0.12833 Eigenvalues --- 0.15179 0.15642 0.15788 0.15873 0.15985 Eigenvalues --- 0.16003 0.16004 0.16011 0.16025 0.16156 Eigenvalues --- 0.16181 0.16491 0.19292 0.21242 0.22021 Eigenvalues --- 0.22922 0.23114 0.23340 0.23597 0.23828 Eigenvalues --- 0.23991 0.24603 0.24763 0.24840 0.24911 Eigenvalues --- 0.25015 0.25345 0.25766 0.25935 0.26082 Eigenvalues --- 0.27077 0.29906 0.32576 0.33859 0.34389 Eigenvalues --- 0.34425 0.34900 0.35069 0.35264 0.35299 Eigenvalues --- 0.35318 0.35383 0.35451 0.35553 0.35734 Eigenvalues --- 0.35932 0.36068 0.36415 0.37053 0.40112 Eigenvalues --- 0.40730 0.41552 0.41697 0.41968 0.42357 Eigenvalues --- 0.43332 0.43956 0.44785 0.44891 0.45417 Eigenvalues --- 0.45809 0.46421 0.46607 0.46875 0.48468 Eigenvalues --- 0.48847 0.51464 0.52229 0.52401 0.52991 Eigenvalues --- 0.53550 0.54137 0.54541 0.56468 0.57654 Eigenvalues --- 0.60108 0.67170 1.26253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.44555481D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05197171D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 0.00000 0.00000 0.00000 0.00000 3.36026 R2 3.19022 0.00000 0.00000 0.00000 0.00000 3.19023 R3 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R4 2.59229 0.00000 0.00000 0.00000 0.00000 2.59229 R5 1.82725 -0.00000 0.00000 -0.00000 -0.00000 1.82725 R6 2.66714 0.00000 0.00000 0.00000 0.00000 2.66714 R7 2.56903 0.00000 0.00000 0.00000 0.00000 2.56903 R8 2.49446 0.00000 0.00000 0.00000 0.00000 2.49446 R9 2.55396 0.00000 0.00000 0.00000 0.00000 2.55396 R10 2.49478 -0.00000 0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 -0.00000 0.00000 -0.00000 -0.00000 2.54482 R12 2.71851 0.00000 0.00000 0.00000 0.00000 2.71851 R13 2.53484 -0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.53129 0.00000 0.00000 -0.00000 -0.00000 2.53129 R15 2.19747 0.00000 0.00000 0.00000 0.00000 2.19747 R16 2.04359 -0.00000 0.00000 -0.00000 -0.00000 2.04359 R17 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92698 -0.00000 0.00000 -0.00000 -0.00000 2.92698 R19 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 R20 2.06472 -0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95376 -0.00000 0.00000 -0.00000 -0.00000 2.95376 R22 2.78763 -0.00000 0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R24 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R25 2.62436 -0.00000 0.00000 0.00000 0.00000 2.62436 R26 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R27 2.64345 -0.00000 0.00000 0.00000 0.00000 2.64345 R28 2.61070 -0.00000 0.00000 -0.00000 -0.00000 2.61070 R29 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R30 2.58507 -0.00000 0.00000 -0.00000 -0.00000 2.58507 R31 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R33 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R34 2.04501 0.00000 0.00000 0.00000 0.00000 2.04501 R35 2.77691 0.00000 0.00000 -0.00000 -0.00000 2.77691 R36 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R37 2.65089 0.00000 0.00000 -0.00000 -0.00000 2.65089 R38 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R39 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R40 2.64911 -0.00000 0.00000 -0.00000 -0.00000 2.64911 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 -0.00000 0.00000 0.00000 0.00000 2.65033 R43 2.70204 -0.00000 0.00000 0.00000 0.00000 2.70204 R44 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R45 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R46 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 A1 1.55103 0.00000 0.00000 -0.00000 -0.00000 1.55103 A2 1.90083 -0.00000 0.00000 -0.00000 -0.00000 1.90083 A3 1.78705 0.00000 0.00000 -0.00000 -0.00000 1.78705 A4 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A5 1.91671 0.00000 0.00000 -0.00000 -0.00000 1.91671 A6 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A7 2.24911 -0.00000 0.00000 0.00000 0.00000 2.24911 A8 1.95611 0.00000 0.00000 -0.00000 -0.00000 1.95611 A9 2.01136 -0.00000 0.00000 -0.00000 -0.00000 2.01136 A10 2.15077 -0.00000 0.00000 -0.00000 -0.00000 2.15077 A11 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A12 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A13 2.21936 0.00000 0.00000 0.00000 0.00000 2.21936 A14 2.13876 -0.00000 0.00000 -0.00000 -0.00000 2.13876 A15 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A16 1.88049 -0.00000 0.00000 -0.00000 -0.00000 1.88049 A17 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.88931 -0.00000 0.00000 0.00000 0.00000 1.88931 A20 1.91747 -0.00000 0.00000 -0.00000 -0.00000 1.91747 A21 1.82851 -0.00000 0.00000 -0.00000 -0.00000 1.82851 A22 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A23 1.96026 -0.00000 0.00000 -0.00000 -0.00000 1.96026 A24 1.90570 -0.00000 0.00000 0.00000 0.00000 1.90570 A25 1.94711 0.00000 0.00000 0.00000 0.00000 1.94711 A26 1.86949 -0.00000 0.00000 -0.00000 -0.00000 1.86949 A27 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A28 2.12375 -0.00000 0.00000 -0.00000 -0.00000 2.12375 A29 2.06941 -0.00000 0.00000 -0.00000 -0.00000 2.06941 A30 2.07560 0.00000 0.00000 0.00000 0.00000 2.07560 A31 2.13280 -0.00000 0.00000 -0.00000 -0.00000 2.13280 A32 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 A33 2.06716 0.00000 0.00000 0.00000 0.00000 2.06716 A34 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A35 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A36 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 A37 2.06723 -0.00000 0.00000 -0.00000 -0.00000 2.06723 A38 2.14658 0.00000 0.00000 0.00000 0.00000 2.14658 A39 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A40 2.05565 -0.00000 0.00000 -0.00000 -0.00000 2.05565 A41 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A42 2.12842 -0.00000 0.00000 0.00000 0.00000 2.12842 A43 2.22259 0.00000 0.00000 0.00000 0.00000 2.22259 A44 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 A45 2.01299 0.00000 0.00000 -0.00000 -0.00000 2.01299 A46 1.96756 0.00000 0.00000 0.00000 0.00000 1.96756 A47 2.19511 -0.00000 0.00000 -0.00000 -0.00000 2.19511 A48 2.11912 0.00000 0.00000 -0.00000 -0.00000 2.11912 A49 1.95000 -0.00000 0.00000 -0.00000 -0.00000 1.95000 A50 2.10202 0.00000 0.00000 0.00000 0.00000 2.10203 A51 2.23105 -0.00000 0.00000 -0.00000 -0.00000 2.23104 A52 2.00000 -0.00000 0.00000 0.00000 0.00000 2.00001 A53 2.09664 0.00000 0.00000 0.00000 0.00000 2.09664 A54 2.18645 -0.00000 0.00000 -0.00000 -0.00000 2.18645 A55 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A56 2.07935 0.00000 0.00000 0.00000 0.00000 2.07935 A57 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A58 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A59 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A60 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A61 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A64 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A65 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A66 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A67 2.08745 0.00000 0.00000 -0.00000 -0.00000 2.08745 A68 2.09291 0.00000 0.00000 -0.00000 -0.00000 2.09291 A69 2.10282 -0.00000 0.00000 0.00000 0.00000 2.10282 A70 2.10506 -0.00000 0.00000 -0.00000 -0.00000 2.10506 A71 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A72 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A73 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00726 -0.00000 0.00000 -0.00000 -0.00000 -0.00726 D2 3.07784 -0.00000 0.00000 -0.00000 -0.00000 3.07784 D3 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D4 3.12662 0.00000 0.00000 -0.00001 -0.00001 3.12661 D5 -2.87952 0.00000 0.00000 -0.00000 -0.00000 -2.87952 D6 -0.81658 0.00000 0.00000 -0.00000 -0.00000 -0.81659 D7 1.28720 -0.00000 0.00000 -0.00000 -0.00000 1.28720 D8 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D9 3.13641 -0.00000 0.00000 0.00000 0.00000 3.13641 D10 -0.01131 -0.00000 0.00000 -0.00000 -0.00000 -0.01131 D11 3.12981 -0.00000 0.00000 -0.00000 -0.00000 3.12981 D12 -0.01206 0.00000 0.00000 0.00000 0.00000 -0.01206 D13 -3.02690 0.00000 0.00000 -0.00000 -0.00000 -3.02690 D14 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D15 -3.12772 -0.00000 0.00000 -0.00000 -0.00000 -3.12772 D16 0.01550 -0.00000 0.00000 -0.00000 -0.00000 0.01550 D17 -3.12565 -0.00000 0.00000 0.00000 0.00000 -3.12565 D18 3.01723 -0.00000 0.00000 0.00000 0.00000 3.01723 D19 -0.12391 0.00000 0.00000 0.00000 0.00000 -0.12391 D20 1.75012 0.00000 0.00000 0.00000 0.00000 1.75012 D21 -0.35969 0.00000 0.00000 0.00000 0.00000 -0.35969 D22 -2.44819 0.00000 0.00000 0.00000 0.00000 -2.44819 D23 -1.23814 0.00000 0.00000 0.00000 0.00000 -1.23814 D24 2.93524 0.00000 0.00000 0.00000 0.00000 2.93524 D25 0.84674 0.00000 0.00000 0.00000 0.00000 0.84674 D26 0.01244 0.00000 0.00000 0.00000 0.00000 0.01244 D27 -3.07544 0.00000 0.00000 0.00000 0.00000 -3.07544 D28 -0.01246 0.00000 0.00000 -0.00000 -0.00000 -0.01246 D29 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D30 1.20773 0.00000 0.00000 0.00000 0.00000 1.20773 D31 -0.88738 -0.00000 0.00000 0.00000 0.00000 -0.88738 D32 -2.95035 -0.00000 0.00000 0.00000 0.00000 -2.95035 D33 -2.99444 0.00000 0.00000 0.00000 0.00000 -2.99444 D34 1.19364 -0.00000 0.00000 0.00000 0.00000 1.19364 D35 -0.86933 -0.00000 0.00000 0.00000 0.00000 -0.86933 D36 -0.89402 0.00000 0.00000 0.00000 0.00000 -0.89401 D37 -2.98913 -0.00000 0.00000 0.00000 0.00000 -2.98913 D38 1.23109 0.00000 0.00000 0.00000 0.00000 1.23109 D39 -0.08429 0.00000 0.00000 0.00000 0.00000 -0.08429 D40 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D41 1.93211 -0.00000 0.00000 0.00000 0.00000 1.93211 D42 -1.10205 -0.00000 0.00000 0.00000 0.00000 -1.10205 D43 -2.24009 0.00000 0.00000 0.00000 0.00000 -2.24009 D44 1.00894 0.00000 0.00000 0.00000 0.00000 1.00894 D45 0.13404 0.00000 0.00000 0.00000 0.00000 0.13404 D46 -3.00955 0.00000 0.00000 0.00000 0.00000 -3.00955 D47 -1.91297 0.00000 0.00000 0.00000 0.00000 -1.91296 D48 1.22663 0.00000 0.00000 0.00000 0.00000 1.22664 D49 2.28567 0.00000 0.00000 0.00000 0.00000 2.28567 D50 -0.85792 0.00000 0.00000 0.00000 0.00000 -0.85792 D51 -3.06400 -0.00000 0.00000 -0.00000 -0.00000 -3.06400 D52 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D53 -0.02649 -0.00000 0.00000 -0.00000 -0.00000 -0.02649 D54 3.04741 0.00000 0.00000 0.00000 0.00000 3.04741 D55 0.02297 0.00000 0.00000 0.00000 0.00000 0.02297 D56 3.11062 0.00000 0.00000 0.00000 0.00000 3.11062 D57 -3.01212 0.00000 0.00000 -0.00000 -0.00000 -3.01212 D58 0.07553 0.00000 0.00000 0.00000 0.00000 0.07553 D59 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D60 -0.05393 -0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.06111 -0.00000 0.00000 -0.00000 -0.00000 0.06111 D62 -3.13018 -0.00000 0.00000 -0.00000 -0.00000 -3.13018 D63 -3.10520 0.00000 0.00000 -0.00000 -0.00000 -3.10520 D64 0.08696 0.00000 0.00000 0.00000 0.00000 0.08696 D65 0.08676 0.00000 0.00000 0.00000 0.00000 0.08676 D66 -3.00426 0.00000 0.00000 0.00000 0.00000 -3.00426 D67 -0.03786 -0.00000 0.00000 -0.00000 -0.00000 -0.03786 D68 3.05071 -0.00000 0.00000 -0.00000 -0.00000 3.05071 D69 3.04351 0.00000 0.00000 0.00000 0.00000 3.04352 D70 -0.04286 -0.00000 0.00000 -0.00000 -0.00000 -0.04286 D71 0.06879 0.00000 0.00000 0.00000 0.00000 0.06879 D72 -3.13387 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D73 -3.07084 0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.00968 0.00000 0.00000 -0.00000 -0.00000 0.00968 D75 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D76 3.13399 -0.00000 0.00000 -0.00001 -0.00001 3.13399 D77 -3.11811 0.00000 0.00000 0.00001 0.00001 -3.11810 D78 0.00906 0.00000 0.00000 0.00000 0.00000 0.00907 D79 -2.99518 0.00000 0.00000 0.00009 0.00009 -2.99510 D80 0.14408 0.00000 0.00000 0.00009 0.00009 0.14417 D81 0.16157 0.00000 0.00000 0.00009 0.00009 0.16166 D82 -2.98235 0.00000 0.00000 0.00009 0.00009 -2.98225 D83 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D84 0.01441 0.00000 0.00000 0.00001 0.00001 0.01442 D85 0.00471 -0.00000 0.00000 0.00000 0.00000 0.00471 D86 -3.12485 0.00000 0.00000 0.00001 0.00001 -3.12484 D87 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D88 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D89 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D90 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13911 D91 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D92 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13927 D93 3.12799 0.00000 0.00000 -0.00001 -0.00001 3.12799 D94 -0.00947 -0.00000 0.00000 -0.00000 -0.00000 -0.00948 D95 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D96 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D97 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D98 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D99 0.00179 -0.00000 0.00000 0.00000 0.00000 0.00179 D100 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D101 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D102 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D103 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D104 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D105 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13886 D106 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-5.287045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183361 5.330482 7.762774 2 9 0 -0.085433 7.402358 1.271805 3 9 0 2.977843 10.137392 4.855361 4 8 0 2.686735 5.905088 5.076834 5 1 0 1.737190 5.731758 5.019501 6 7 0 4.841339 6.199024 1.554287 7 7 0 4.816792 8.211929 2.588412 8 7 0 4.679059 7.212133 3.487292 9 7 0 1.868455 7.711927 8.779726 10 7 0 -0.065146 9.160815 15.984449 11 6 0 4.913717 7.552468 1.448851 12 6 0 4.684509 6.024099 2.853224 13 6 0 4.398430 7.496458 4.869283 14 6 0 2.892464 7.298137 5.172279 15 6 0 2.048355 8.086326 4.118995 16 6 0 1.300381 7.382535 3.171698 17 6 0 0.629446 8.091667 2.183969 18 6 0 0.632499 9.490173 2.152830 19 6 0 1.408797 10.168308 3.072665 20 6 0 2.117890 9.476117 4.015728 21 6 0 2.532538 7.827717 6.501215 22 6 0 2.184409 7.103450 7.626807 23 6 0 1.763763 5.489008 9.390290 24 6 0 1.641517 6.834698 9.766253 25 6 0 1.279411 7.311335 11.108288 26 6 0 1.204846 6.437430 12.202054 27 6 0 0.858306 6.909014 13.459230 28 6 0 0.582612 8.271998 13.636563 29 6 0 0.657957 9.155926 12.550296 30 6 0 1.004856 8.673820 11.298211 31 6 0 0.225455 8.762343 14.931361 32 1 0 5.049373 8.067140 0.507478 33 1 0 4.572528 5.086220 3.376121 34 1 0 1.275523 6.299626 3.144240 35 1 0 -0.014636 9.994955 1.435343 36 1 0 2.538641 8.905147 6.626077 37 1 0 1.608833 4.611584 10.004471 38 1 0 1.427561 5.381997 12.084709 39 1 0 0.803382 6.231119 14.304482 40 1 0 0.443553 10.209789 12.694329 41 1 0 1.065875 9.347104 10.450024 42 1 0 4.693565 8.525370 5.062599 43 1 0 4.968446 6.820013 5.510597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181418 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808138 4.489775 4.579932 0.966936 0.000000 6 N 6.809151 5.079458 5.466302 4.139693 4.675660 7 N 6.481645 5.140105 3.496885 4.006358 4.641702 8 N 5.296118 5.257847 3.650054 2.864326 3.632323 9 N 2.608569 7.764174 4.744920 4.200674 4.251775 10 N 9.344687 14.817371 11.578864 11.711049 11.629141 11 C 7.228949 5.004536 4.694013 4.564600 5.114182 12 C 5.553425 5.210838 4.882668 2.991606 3.669457 13 C 4.239136 5.749411 2.998799 2.346366 3.196706 14 C 3.329438 4.908404 2.858163 1.411389 1.952317 15 C 4.570561 3.623169 2.369189 2.466330 2.540025 16 C 5.105737 2.351695 3.638384 2.781073 2.515997 17 C 6.415751 1.348422 4.103206 4.169201 3.851819 18 C 7.153997 2.377100 3.636373 5.061869 4.854259 19 C 6.782451 3.623024 2.375051 4.881072 4.856026 20 C 5.588464 4.084632 1.371783 3.768524 3.895217 21 C 2.819510 5.863568 2.870841 2.397736 2.687210 22 C 1.778174 6.754818 4.185122 2.861951 2.979863 23 C 1.688194 8.543432 6.606591 4.430678 4.377605 24 C 2.563238 8.686785 6.067159 4.893599 4.874144 25 C 3.991662 9.931136 7.068972 6.351104 6.306976 26 C 4.678679 11.048359 8.414698 7.297133 7.236742 27 C 6.057816 12.233860 9.430875 8.638031 8.566644 28 C 6.761384 12.413291 9.291196 9.126805 9.057573 29 C 6.315160 11.438180 8.096738 8.398602 8.342813 30 C 5.006605 10.165341 6.895290 7.014280 6.972391 31 C 8.185334 13.730610 10.535281 10.551469 10.474481 32 H 8.266961 5.233772 5.242258 5.579923 6.064892 33 H 5.001051 5.611528 5.499592 2.668180 3.340144 34 H 4.805650 2.564026 4.533683 2.425304 2.013012 35 H 8.162406 2.598715 4.546619 6.106134 5.838658 36 H 3.767829 6.149176 2.201536 3.379710 3.646067 37 H 2.423241 9.323004 7.676071 5.207363 5.110889 38 H 4.387825 11.103598 8.790940 7.139290 7.080633 39 H 6.746067 13.115352 10.453379 9.423524 9.345171 40 H 7.152258 11.774359 8.238766 9.032637 8.979378 41 H 4.960175 9.452367 5.964933 6.583755 6.558351 42 H 4.878461 6.202427 2.363317 3.300522 4.067712 43 H 3.879137 6.621795 3.923881 2.496285 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958259 6.875687 6.013248 0.000000 10 N 15.526603 14.289420 13.508656 7.599087 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448608 12 C 1.320012 2.207765 1.346662 6.775128 14.311789 13 C 3.587297 2.426787 1.438573 4.662485 12.092995 14 C 4.253943 3.348794 2.457335 3.772731 11.363101 15 C 4.235611 3.165866 2.843214 4.679205 12.100018 16 C 4.068796 3.659681 3.397661 5.646342 13.007441 17 C 4.660327 4.208552 4.344145 6.721857 13.859249 18 C 5.376268 4.396812 4.831657 6.971765 13.853118 19 C 5.462878 3.959337 4.427810 6.230221 13.034636 20 C 4.920895 3.304463 3.458967 5.086282 12.170265 21 C 5.696955 4.547028 3.751030 2.376137 9.922543 22 C 6.689750 5.791683 4.834322 1.341378 8.896260 23 C 8.448582 7.937306 6.805402 2.307621 7.765952 24 C 8.836252 7.968723 6.985304 1.339503 6.854887 25 C 10.256876 9.268896 8.345480 2.435086 5.385662 26 C 11.254149 10.421954 9.413682 3.711745 4.830757 27 C 12.573635 11.642245 10.683145 4.854155 3.507150 28 C 12.977495 11.831887 10.995995 5.055288 2.592712 29 C 12.130794 10.836336 10.103744 4.215167 3.509461 30 C 10.760449 9.518655 8.754813 2.830867 4.831449 31 C 14.381345 13.180733 12.377578 6.453327 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336801 33 H 2.151667 3.232678 2.131482 6.588270 14.038529 34 H 3.905524 4.062811 3.540397 5.839937 13.223266 35 H 6.164717 5.277447 5.829697 7.918221 14.573086 36 H 6.192623 4.687565 4.159286 2.551691 9.717212 37 H 9.185568 8.845983 7.659162 3.343580 7.697912 38 H 11.100055 10.472586 9.372151 4.067662 5.631662 39 H 13.374364 12.541825 11.532340 5.818083 3.487083 40 H 12.630411 11.191346 10.568584 4.857342 3.490561 41 H 10.163596 8.784245 8.129751 2.471403 5.651882 42 H 4.212123 2.497005 2.050950 4.739195 11.930463 43 H 4.006766 3.240308 2.081169 4.592675 11.854029 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512803 0.000000 14 C 4.244298 3.195718 1.548893 0.000000 15 C 3.952844 3.578305 2.536480 1.563064 0.000000 16 C 4.006654 3.660478 3.534498 2.558158 1.397196 17 C 4.380196 4.600683 4.665878 3.831571 2.399511 18 C 4.751749 5.378012 5.053341 4.362286 2.800221 19 C 4.665175 5.287052 4.393691 3.853249 2.416297 20 C 4.255107 4.455937 3.138226 2.584796 1.395355 21 C 5.592151 4.603461 2.500897 1.475152 2.444644 22 C 6.768891 5.495689 3.558129 2.562021 3.645449 23 C 8.789001 7.179855 5.604537 4.726366 5.883333 24 C 8.966698 7.596503 5.658517 4.783749 5.798588 25 C 10.323326 9.022070 6.977660 6.151286 7.074045 26 C 11.429367 9.983964 8.067841 7.280565 8.292540 27 C 12.692896 11.309742 9.309391 8.541825 9.489060 28 C 12.954402 11.754107 9.593078 8.827680 9.631562 29 C 11.996860 10.956946 8.703042 7.929662 8.611857 30 C 10.655821 9.585336 7.364349 6.556113 7.278405 31 C 14.325560 13.162923 10.966385 10.222354 10.985773 32 H 1.081421 3.132039 4.446880 5.196536 4.695692 33 H 3.148517 1.079619 2.840615 3.307775 3.990483 34 H 4.204808 3.432462 3.763074 2.779292 2.177088 35 H 5.500417 6.313482 6.124506 5.448738 3.885972 36 H 5.854434 5.209569 2.920538 2.195724 2.682594 37 H 9.631702 7.911720 6.517247 5.675857 6.848784 38 H 11.401128 9.810215 8.084515 7.321150 8.435128 39 H 13.561271 12.092862 10.175875 9.428676 10.427651 40 H 12.389693 11.504480 9.177939 8.429479 8.978910 41 H 9.952273 9.047003 6.758364 5.948890 6.529683 42 H 3.748891 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788499 1.092603 2.157026 3.473764 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577999 4.725467 5.028157 4.300711 3.011112 22 C 4.550537 5.746213 6.170032 5.543928 4.321326 23 C 6.516982 7.745423 8.346851 7.869831 6.701370 24 C 6.626059 7.752115 8.126124 7.481394 6.346067 25 C 7.936936 8.981917 9.239376 8.529377 7.462823 26 C 9.080181 10.170035 10.518257 9.864421 8.779704 27 C 10.307907 11.339424 11.599485 10.899852 9.866929 28 C 10.527095 11.454110 11.548271 10.764503 9.816692 29 C 9.566384 10.420853 10.402868 9.561076 8.664454 30 C 8.233769 9.140527 9.189291 8.369963 7.410606 31 C 11.889028 12.771414 12.805712 12.000238 11.101433 32 H 4.649913 4.727259 4.923513 4.924315 4.783996 33 H 4.002724 5.099200 6.034491 5.994072 5.070063 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972954 4.902969 4.897507 3.936860 2.704988 37 H 7.379708 8.615708 9.295274 8.886345 7.732260 38 H 9.135649 10.295822 10.777359 10.204219 9.074515 39 H 11.203197 12.263716 12.582261 11.917286 10.868137 40 H 9.970356 10.723276 10.567722 9.670048 8.869035 41 H 7.542450 8.372231 8.309736 7.430842 6.521008 42 H 4.049107 4.999167 5.088208 4.177174 2.938360 43 H 4.386522 5.613419 6.099573 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527107 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550880 1.469476 0.000000 26 C 6.016248 4.726100 3.019588 2.506318 1.401997 27 C 7.215334 5.984439 4.403696 3.775846 2.422007 28 C 7.410317 6.328383 5.212580 4.262207 2.792952 29 C 6.470671 5.548284 4.965353 3.755847 2.422418 30 C 5.104985 4.163726 3.789344 2.476813 1.402788 31 C 8.789967 7.742476 6.616992 5.692045 4.222811 32 H 6.505125 7.734439 9.815617 9.942702 11.276569 33 H 4.630721 5.276425 6.649935 7.244432 8.693801 34 H 3.896720 4.643879 6.317327 6.653669 8.028053 35 H 6.070261 7.178497 9.313831 9.062788 10.121375 36 H 1.084658 2.091184 4.462210 3.866820 4.920987 37 H 4.844537 3.491987 1.082171 2.236079 2.935232 38 H 6.194993 4.838297 2.717421 2.744331 2.167416 39 H 8.150465 6.874558 5.061852 4.654277 3.407217 40 H 6.956492 6.193521 5.911463 4.626011 3.408111 41 H 4.478028 3.775667 4.061402 2.666663 2.150177 42 H 2.688191 3.859129 6.044183 5.856427 7.048453 43 H 2.816103 3.508496 5.205150 5.401786 6.721944 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432060 1.402492 0.000000 30 C 2.420407 2.793925 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417707 13.662143 13.869636 12.864659 11.539761 33 H 9.542754 10.898950 11.460597 10.772737 9.399929 34 H 9.059138 10.341394 10.698562 9.849554 8.496899 35 H 11.404613 12.444232 12.336736 11.166849 10.003046 36 H 6.241807 7.314372 7.305740 6.220629 4.922890 37 H 2.885532 4.216258 5.257742 5.294944 4.305846 38 H 1.085040 2.131934 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413533 2.159208 1.085053 2.150211 41 H 3.399283 3.878489 3.397562 2.148042 1.084645 42 H 8.215989 9.371511 9.511940 8.529322 7.246479 43 H 7.686785 8.948851 9.347467 8.578705 7.255558 31 32 33 34 35 31 C 0.000000 32 H 15.225041 0.000000 33 H 12.881556 4.164418 0.000000 34 H 12.087342 4.931385 3.520847 0.000000 35 H 13.554315 5.497416 6.993166 4.270866 0.000000 36 H 8.622584 6.666579 5.411388 4.528509 5.886478 37 H 6.589141 10.675722 7.276248 7.072719 10.249209 38 H 4.579872 12.424162 9.263791 8.988724 11.694799 39 H 2.670969 14.551863 11.616640 11.170435 13.433181 40 H 2.673383 13.203175 11.407383 10.353055 11.270352 41 H 4.596806 10.787066 8.971726 7.918684 9.102290 42 H 10.835710 4.591917 3.832312 4.507444 6.122403 43 H 10.724710 5.156847 2.778268 4.416800 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591187 2.225711 0.000000 39 H 8.313811 4.664948 2.457234 0.000000 40 H 6.550966 6.319265 4.964623 4.307190 0.000000 41 H 4.121521 4.787324 4.304078 4.963377 2.483629 42 H 2.689310 7.018218 8.358086 10.286375 8.896244 43 H 3.390580 6.029847 7.604256 9.748178 9.141731 41 42 43 41 H 0.000000 42 H 6.546735 0.000000 43 H 6.783377 1.784518 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396540 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4997253494 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4549263952 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= -0.000078 0.000045 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2139 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2979 2893. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000388 -0.000000007 -0.000000195 2 9 -0.000000620 0.000000164 0.000000201 3 9 -0.000000606 0.000000250 0.000000076 4 8 0.000000072 0.000000331 -0.000000197 5 1 -0.000000005 0.000000082 -0.000000096 6 7 -0.000000436 0.000000827 -0.000000402 7 7 -0.000000632 0.000000731 -0.000000210 8 7 -0.000000281 0.000000643 -0.000000311 9 7 0.000000175 -0.000000185 0.000000077 10 7 0.000000793 -0.000001068 0.000000371 11 6 -0.000000537 0.000000783 -0.000000297 12 6 -0.000000243 0.000000686 -0.000000406 13 6 -0.000000178 0.000000517 -0.000000266 14 6 -0.000000164 0.000000089 -0.000000121 15 6 -0.000000417 0.000000322 -0.000000013 16 6 -0.000000375 0.000000135 0.000000122 17 6 -0.000000560 0.000000240 0.000000265 18 6 -0.000000789 0.000000170 0.000000303 19 6 -0.000000787 0.000000274 0.000000259 20 6 -0.000000510 0.000000185 0.000000283 21 6 -0.000000066 0.000000132 0.000000007 22 6 0.000000147 -0.000000149 -0.000000053 23 6 0.000000562 -0.000000290 -0.000000114 24 6 0.000000418 -0.000000320 -0.000000038 25 6 0.000000505 -0.000000481 0.000000053 26 6 0.000000722 -0.000000559 0.000000043 27 6 0.000000797 -0.000000722 0.000000037 28 6 0.000000636 -0.000000746 0.000000267 29 6 0.000000435 -0.000000722 0.000000325 30 6 0.000000331 -0.000000491 0.000000241 31 6 0.000000737 -0.000000955 0.000000267 32 1 -0.000000766 0.000000932 -0.000000277 33 1 -0.000000045 0.000000609 -0.000000494 34 1 -0.000000227 0.000000206 -0.000000036 35 1 -0.000000919 0.000000189 0.000000439 36 1 -0.000000206 0.000000065 0.000000078 37 1 0.000000745 -0.000000319 -0.000000216 38 1 0.000000852 -0.000000548 -0.000000101 39 1 0.000000985 -0.000000819 0.000000031 40 1 0.000000290 -0.000000713 0.000000406 41 1 0.000000166 -0.000000444 0.000000268 42 1 -0.000000343 0.000000492 -0.000000187 43 1 -0.000000043 0.000000482 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001068 RMS 0.000000452 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 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 37 DE= 3.96D-11 DEPred=-5.29D-12 R=-7.48D+00 Trust test=-7.48D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00042 0.00282 0.00560 0.00623 0.01081 Eigenvalues --- 0.01293 0.01418 0.01508 0.01568 0.01795 Eigenvalues --- 0.01829 0.01845 0.01938 0.02021 0.02057 Eigenvalues --- 0.02062 0.02095 0.02123 0.02129 0.02165 Eigenvalues --- 0.02169 0.02180 0.02196 0.02200 0.02278 Eigenvalues --- 0.02337 0.02387 0.02411 0.02462 0.02479 Eigenvalues --- 0.02557 0.03954 0.04635 0.05439 0.05514 Eigenvalues --- 0.05748 0.06411 0.06558 0.07309 0.07390 Eigenvalues --- 0.07990 0.08383 0.09251 0.12528 0.12758 Eigenvalues --- 0.15138 0.15627 0.15781 0.15870 0.15984 Eigenvalues --- 0.16000 0.16004 0.16008 0.16028 0.16157 Eigenvalues --- 0.16174 0.16487 0.19212 0.21193 0.22016 Eigenvalues --- 0.22893 0.23094 0.23355 0.23579 0.23827 Eigenvalues --- 0.23984 0.24646 0.24769 0.24842 0.24896 Eigenvalues --- 0.25016 0.25340 0.25756 0.25933 0.26040 Eigenvalues --- 0.27082 0.29897 0.32370 0.33872 0.34386 Eigenvalues --- 0.34412 0.34901 0.35048 0.35257 0.35299 Eigenvalues --- 0.35316 0.35384 0.35437 0.35557 0.35738 Eigenvalues --- 0.35940 0.36064 0.36473 0.37380 0.39831 Eigenvalues --- 0.40758 0.41561 0.41676 0.41914 0.42356 Eigenvalues --- 0.43125 0.43926 0.44808 0.44959 0.45410 Eigenvalues --- 0.45817 0.46436 0.46627 0.46874 0.48485 Eigenvalues --- 0.48831 0.51426 0.52218 0.52349 0.52930 Eigenvalues --- 0.53553 0.54105 0.54479 0.56476 0.57377 Eigenvalues --- 0.60112 0.67145 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-9.85795945D-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: 0.28955 0.71045 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 -0.00000 -0.00000 -0.00000 -0.00000 3.36026 R2 3.19023 -0.00000 -0.00000 0.00000 -0.00000 3.19022 R3 2.54815 0.00000 0.00000 -0.00000 0.00000 2.54815 R4 2.59229 -0.00000 -0.00000 -0.00000 -0.00000 2.59229 R5 1.82725 0.00000 0.00000 0.00000 0.00000 1.82725 R6 2.66714 -0.00000 -0.00000 -0.00000 -0.00000 2.66714 R7 2.56903 -0.00000 -0.00000 -0.00000 -0.00000 2.56903 R8 2.49446 -0.00000 -0.00000 0.00000 -0.00000 2.49446 R9 2.55396 -0.00000 -0.00000 -0.00000 -0.00000 2.55396 R10 2.49478 0.00000 0.00000 0.00000 0.00000 2.49478 R11 2.54482 0.00000 0.00000 -0.00000 0.00000 2.54482 R12 2.71851 -0.00000 -0.00000 0.00000 -0.00000 2.71851 R13 2.53484 0.00000 -0.00000 -0.00000 -0.00000 2.53484 R14 2.53129 -0.00000 0.00000 0.00000 0.00000 2.53129 R15 2.19747 -0.00000 -0.00000 -0.00000 -0.00000 2.19747 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92698 0.00000 0.00000 -0.00000 0.00000 2.92698 R19 2.05549 -0.00000 0.00000 -0.00000 0.00000 2.05549 R20 2.06472 0.00000 -0.00000 0.00000 -0.00000 2.06472 R21 2.95376 0.00000 0.00000 0.00000 0.00000 2.95376 R22 2.78763 0.00000 0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 -0.00000 0.00000 -0.00000 0.00000 2.64032 R24 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R25 2.62436 0.00000 -0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R27 2.64345 -0.00000 -0.00000 -0.00000 -0.00000 2.64345 R28 2.61070 0.00000 0.00000 -0.00000 -0.00000 2.61070 R29 2.06004 0.00000 0.00000 -0.00000 0.00000 2.06004 R30 2.58507 0.00000 0.00000 0.00000 0.00000 2.58507 R31 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R33 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R34 2.04501 -0.00000 -0.00000 0.00000 -0.00000 2.04501 R35 2.77691 0.00000 0.00000 0.00000 0.00000 2.77691 R36 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65089 0.00000 0.00000 0.00000 0.00000 2.65089 R38 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R39 2.05043 0.00000 -0.00000 0.00000 -0.00000 2.05043 R40 2.64911 -0.00000 0.00000 -0.00000 0.00000 2.64911 R41 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 -0.00000 -0.00000 -0.00000 -0.00000 2.65033 R43 2.70204 -0.00000 -0.00000 -0.00000 -0.00000 2.70204 R44 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R45 2.05045 0.00000 0.00000 -0.00000 0.00000 2.05045 R46 2.04968 0.00000 -0.00000 0.00000 -0.00000 2.04968 A1 1.55103 0.00000 0.00000 0.00000 0.00000 1.55103 A2 1.90083 0.00000 0.00000 0.00000 0.00000 1.90083 A3 1.78705 -0.00000 0.00000 0.00000 0.00000 1.78705 A4 1.78447 -0.00000 -0.00000 -0.00000 -0.00000 1.78447 A5 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A6 2.10902 -0.00000 0.00000 -0.00000 0.00000 2.10902 A7 2.24911 0.00000 -0.00000 -0.00000 -0.00000 2.24911 A8 1.95611 -0.00000 0.00000 0.00000 0.00000 1.95611 A9 2.01136 0.00000 0.00000 0.00000 0.00000 2.01136 A10 2.15077 -0.00000 0.00000 -0.00000 0.00000 2.15077 A11 2.12102 -0.00000 -0.00000 -0.00000 -0.00000 2.12102 A12 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A13 2.21936 -0.00000 -0.00000 -0.00000 -0.00000 2.21936 A14 2.13876 0.00000 0.00000 0.00000 0.00000 2.13876 A15 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A16 1.88049 0.00000 0.00000 0.00000 0.00000 1.88049 A17 1.91743 -0.00000 -0.00000 -0.00000 -0.00000 1.91743 A18 1.92854 -0.00000 -0.00000 0.00000 -0.00000 1.92854 A19 1.88931 0.00000 -0.00000 0.00000 -0.00000 1.88931 A20 1.91747 0.00000 0.00000 0.00000 0.00000 1.91747 A21 1.82851 0.00000 0.00000 0.00000 0.00000 1.82851 A22 1.95349 -0.00000 -0.00000 0.00000 -0.00000 1.95349 A23 1.96026 0.00000 0.00000 0.00000 0.00000 1.96026 A24 1.90570 0.00000 -0.00000 0.00000 -0.00000 1.90570 A25 1.94711 -0.00000 -0.00000 0.00000 -0.00000 1.94711 A26 1.86949 0.00000 0.00000 -0.00000 -0.00000 1.86949 A27 2.08515 -0.00000 -0.00000 0.00000 -0.00000 2.08515 A28 2.12375 0.00000 0.00000 -0.00000 0.00000 2.12375 A29 2.06941 0.00000 0.00000 0.00000 0.00000 2.06941 A30 2.07560 -0.00000 -0.00000 -0.00000 -0.00000 2.07560 A31 2.13280 0.00000 0.00000 0.00000 0.00000 2.13280 A32 2.07284 0.00000 -0.00000 -0.00000 -0.00000 2.07284 A33 2.06716 -0.00000 -0.00000 0.00000 -0.00000 2.06716 A34 2.09113 -0.00000 -0.00000 -0.00000 -0.00000 2.09113 A35 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A36 2.06820 -0.00000 0.00000 -0.00000 0.00000 2.06820 A37 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A38 2.14658 -0.00000 -0.00000 -0.00000 -0.00000 2.14658 A39 2.09660 -0.00000 -0.00000 0.00000 0.00000 2.09660 A40 2.05565 0.00000 0.00000 0.00000 0.00000 2.05565 A41 2.09785 -0.00000 -0.00000 0.00000 -0.00000 2.09785 A42 2.12842 -0.00000 -0.00000 -0.00000 -0.00000 2.12842 A43 2.22259 0.00000 -0.00000 0.00000 0.00000 2.22259 A44 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 -0.00000 0.00000 -0.00000 -0.00000 2.01299 A46 1.96756 0.00000 -0.00000 0.00000 -0.00000 1.96756 A47 2.19511 0.00000 0.00000 0.00000 0.00000 2.19511 A48 2.11912 -0.00000 0.00000 -0.00000 0.00000 2.11912 A49 1.95000 -0.00000 0.00000 -0.00000 0.00000 1.95000 A50 2.10203 -0.00000 -0.00000 0.00000 -0.00000 2.10202 A51 2.23104 0.00000 0.00000 0.00000 0.00000 2.23104 A52 2.00001 0.00000 -0.00000 0.00000 -0.00000 2.00000 A53 2.09664 -0.00000 -0.00000 -0.00000 -0.00000 2.09664 A54 2.18645 0.00000 0.00000 0.00000 0.00000 2.18645 A55 2.12165 0.00000 0.00000 -0.00000 0.00000 2.12165 A56 2.07935 -0.00000 -0.00000 0.00000 -0.00000 2.07935 A57 2.08218 -0.00000 -0.00000 -0.00000 -0.00000 2.08218 A58 2.10434 -0.00000 0.00000 -0.00000 0.00000 2.10434 A59 2.10718 0.00000 0.00000 -0.00000 0.00000 2.10718 A60 2.07160 -0.00000 -0.00000 0.00000 -0.00000 2.07160 A61 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A62 2.10190 -0.00000 -0.00000 -0.00000 -0.00000 2.10190 A63 2.09325 0.00000 -0.00000 0.00000 -0.00000 2.09325 A64 2.09930 -0.00000 -0.00000 0.00000 -0.00000 2.09930 A65 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A66 2.09284 -0.00000 0.00000 -0.00000 0.00000 2.09284 A67 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A68 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A69 2.10282 -0.00000 -0.00000 -0.00000 -0.00000 2.10282 A70 2.10506 -0.00000 0.00000 -0.00000 0.00000 2.10506 A71 2.07833 -0.00000 -0.00000 -0.00000 -0.00000 2.07833 A72 2.09979 0.00000 -0.00000 0.00000 -0.00000 2.09979 A73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00726 0.00000 0.00000 0.00000 0.00000 -0.00726 D2 3.07784 0.00000 0.00000 0.00000 0.00000 3.07784 D3 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D4 3.12661 -0.00000 0.00001 -0.00000 0.00001 3.12662 D5 -2.87952 -0.00000 0.00000 -0.00000 0.00000 -2.87952 D6 -0.81659 -0.00000 0.00000 0.00000 0.00000 -0.81658 D7 1.28720 0.00000 0.00000 -0.00000 0.00000 1.28720 D8 0.00370 -0.00000 -0.00000 -0.00000 -0.00000 0.00370 D9 3.13641 0.00000 -0.00000 -0.00000 -0.00000 3.13641 D10 -0.01131 0.00000 0.00000 0.00000 0.00000 -0.01131 D11 3.12981 0.00000 0.00000 0.00000 0.00000 3.12981 D12 -0.01206 -0.00000 -0.00000 -0.00000 -0.00000 -0.01206 D13 -3.02690 -0.00000 0.00000 -0.00000 0.00000 -3.02690 D14 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D15 -3.12772 0.00000 0.00000 0.00000 0.00000 -3.12772 D16 0.01550 0.00000 0.00000 0.00000 0.00000 0.01550 D17 -3.12565 0.00000 -0.00000 0.00000 -0.00000 -3.12565 D18 3.01723 0.00000 -0.00000 -0.00000 -0.00000 3.01723 D19 -0.12391 -0.00000 -0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 -0.00000 -0.00000 -0.00000 -0.00000 1.75012 D21 -0.35969 -0.00000 -0.00000 -0.00000 -0.00000 -0.35969 D22 -2.44819 -0.00000 -0.00000 -0.00000 -0.00000 -2.44819 D23 -1.23814 -0.00000 -0.00000 -0.00000 -0.00000 -1.23814 D24 2.93524 0.00000 -0.00000 -0.00000 -0.00000 2.93524 D25 0.84674 0.00000 -0.00000 -0.00000 -0.00000 0.84674 D26 0.01244 -0.00000 -0.00000 -0.00000 -0.00000 0.01244 D27 -3.07544 -0.00000 -0.00000 -0.00000 -0.00000 -3.07544 D28 -0.01246 0.00000 0.00000 0.00000 0.00000 -0.01246 D29 -3.14043 0.00000 -0.00000 0.00000 -0.00000 -3.14044 D30 1.20773 0.00000 -0.00000 0.00000 -0.00000 1.20773 D31 -0.88738 0.00000 -0.00000 0.00000 -0.00000 -0.88738 D32 -2.95035 0.00000 -0.00000 0.00000 -0.00000 -2.95035 D33 -2.99444 0.00000 -0.00000 0.00000 -0.00000 -2.99444 D34 1.19364 0.00000 -0.00000 0.00000 -0.00000 1.19364 D35 -0.86933 0.00000 -0.00000 0.00000 -0.00000 -0.86933 D36 -0.89401 0.00000 -0.00000 0.00000 -0.00000 -0.89401 D37 -2.98913 0.00000 -0.00000 0.00000 -0.00000 -2.98913 D38 1.23109 0.00000 -0.00000 0.00000 0.00000 1.23109 D39 -0.08429 -0.00000 -0.00000 0.00000 -0.00000 -0.08429 D40 -3.11844 -0.00000 -0.00000 0.00000 -0.00000 -3.11844 D41 1.93211 0.00000 -0.00000 0.00000 -0.00000 1.93211 D42 -1.10205 0.00000 -0.00000 0.00000 0.00000 -1.10205 D43 -2.24009 -0.00000 -0.00000 0.00000 -0.00000 -2.24009 D44 1.00894 -0.00000 -0.00000 0.00000 -0.00000 1.00894 D45 0.13404 -0.00000 -0.00000 -0.00000 -0.00000 0.13404 D46 -3.00955 -0.00000 -0.00000 -0.00000 -0.00000 -3.00955 D47 -1.91296 -0.00000 -0.00000 -0.00000 -0.00000 -1.91297 D48 1.22664 -0.00000 -0.00000 -0.00000 -0.00000 1.22663 D49 2.28567 -0.00000 -0.00000 -0.00000 -0.00000 2.28567 D50 -0.85792 -0.00000 -0.00000 -0.00000 -0.00000 -0.85792 D51 -3.06400 -0.00000 0.00000 -0.00000 0.00000 -3.06400 D52 0.00990 -0.00000 -0.00000 -0.00000 -0.00000 0.00990 D53 -0.02649 -0.00000 0.00000 -0.00000 0.00000 -0.02649 D54 3.04741 -0.00000 -0.00000 -0.00000 -0.00000 3.04741 D55 0.02297 0.00000 -0.00000 0.00000 0.00000 0.02297 D56 3.11062 -0.00000 -0.00000 0.00000 -0.00000 3.11062 D57 -3.01212 0.00000 0.00000 0.00000 0.00000 -3.01212 D58 0.07553 -0.00000 -0.00000 0.00000 -0.00000 0.07553 D59 3.13736 -0.00000 -0.00000 -0.00000 -0.00000 3.13736 D60 -0.05393 0.00000 0.00000 -0.00000 0.00000 -0.05393 D61 0.06111 0.00000 0.00000 0.00000 0.00000 0.06111 D62 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D63 -3.10520 0.00000 0.00000 0.00000 0.00000 -3.10520 D64 0.08696 0.00000 -0.00000 0.00000 0.00000 0.08696 D65 0.08676 -0.00000 -0.00000 0.00000 -0.00000 0.08676 D66 -3.00426 -0.00000 -0.00000 0.00000 -0.00000 -3.00426 D67 -0.03786 -0.00000 0.00000 -0.00000 0.00000 -0.03786 D68 3.05071 0.00000 0.00000 -0.00000 0.00000 3.05071 D69 3.04352 -0.00000 -0.00000 -0.00000 -0.00000 3.04351 D70 -0.04286 0.00000 0.00000 -0.00000 0.00000 -0.04286 D71 0.06879 -0.00000 -0.00000 0.00000 -0.00000 0.06879 D72 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D73 -3.07084 -0.00000 -0.00000 0.00000 -0.00000 -3.07084 D74 0.00968 -0.00000 0.00000 0.00000 0.00000 0.00968 D75 0.00682 0.00000 -0.00000 -0.00000 -0.00000 0.00682 D76 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D77 -3.11810 -0.00000 -0.00001 0.00000 -0.00001 -3.11811 D78 0.00907 -0.00000 -0.00000 -0.00000 -0.00000 0.00906 D79 -2.99510 -0.00000 -0.00006 -0.00000 -0.00006 -2.99516 D80 0.14417 -0.00000 -0.00006 0.00000 -0.00006 0.14411 D81 0.16166 -0.00000 -0.00007 0.00000 -0.00007 0.16160 D82 -2.98225 -0.00000 -0.00007 0.00000 -0.00007 -2.98232 D83 -3.13921 0.00000 -0.00000 0.00000 -0.00000 -3.13921 D84 0.01442 -0.00000 -0.00001 0.00000 -0.00001 0.01441 D85 0.00471 0.00000 -0.00000 0.00000 -0.00000 0.00471 D86 -3.12484 -0.00000 -0.00001 0.00000 -0.00001 -3.12485 D87 3.13948 0.00000 0.00000 -0.00000 0.00000 3.13948 D88 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D89 -0.00439 0.00000 0.00000 -0.00000 0.00000 -0.00438 D90 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D91 -0.00181 -0.00000 0.00000 -0.00000 0.00000 -0.00181 D92 -3.13927 -0.00000 -0.00000 0.00000 -0.00000 -3.13928 D93 3.12799 -0.00000 0.00000 -0.00000 0.00000 3.12799 D94 -0.00948 0.00000 0.00000 0.00000 0.00000 -0.00947 D95 -0.00147 0.00000 0.00000 -0.00000 0.00000 -0.00147 D96 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D97 3.13602 0.00000 0.00000 -0.00000 0.00000 3.13602 D98 -0.00367 0.00000 0.00000 -0.00000 0.00000 -0.00367 D99 0.00179 0.00000 -0.00000 0.00000 -0.00000 0.00179 D100 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D101 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D102 -0.00168 -0.00000 0.00000 -0.00000 0.00000 -0.00168 D103 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D104 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D105 -3.13886 -0.00000 -0.00000 0.00000 -0.00000 -3.13887 D106 0.00080 0.00000 -0.00000 0.00000 -0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.483553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183375 5.330482 7.762776 2 9 0 -0.085434 7.402324 1.271808 3 9 0 2.977817 10.137396 4.855358 4 8 0 2.686752 5.905089 5.076837 5 1 0 1.737209 5.731749 5.019503 6 7 0 4.841352 6.199040 1.554288 7 7 0 4.816782 8.211947 2.588409 8 7 0 4.679062 7.212151 3.487291 9 7 0 1.868454 7.711925 8.779726 10 7 0 -0.065139 9.160821 15.984449 11 6 0 4.913714 7.552484 1.448849 12 6 0 4.684526 6.024115 2.853226 13 6 0 4.398431 7.496476 4.869282 14 6 0 2.892468 7.298139 5.172279 15 6 0 2.048349 8.086319 4.118995 16 6 0 1.300382 7.382519 3.171700 17 6 0 0.629439 8.091642 2.183970 18 6 0 0.632477 9.490148 2.152829 19 6 0 1.408769 10.168293 3.072662 20 6 0 2.117870 9.476110 4.015726 21 6 0 2.532538 7.827718 6.501215 22 6 0 2.184413 7.103450 7.626807 23 6 0 1.763774 5.489006 9.390291 24 6 0 1.641518 6.834696 9.766253 25 6 0 1.279410 7.311333 11.108288 26 6 0 1.204775 6.437418 12.202041 27 6 0 0.858236 6.909004 13.459216 28 6 0 0.582614 8.272000 13.636563 29 6 0 0.658028 9.155939 12.550309 30 6 0 1.004925 8.673830 11.298224 31 6 0 0.225460 8.762347 14.931360 32 1 0 5.049362 8.067156 0.507475 33 1 0 4.572557 5.086236 3.376125 34 1 0 1.275536 6.299610 3.144243 35 1 0 -0.014663 9.994923 1.435342 36 1 0 2.538633 8.905148 6.626076 37 1 0 1.608853 4.611582 10.004472 38 1 0 1.427430 5.381973 12.084686 39 1 0 0.803258 6.231099 14.304457 40 1 0 0.443680 10.209811 12.694352 41 1 0 1.065996 9.347123 10.450048 42 1 0 4.693556 8.525391 5.062596 43 1 0 4.968455 6.820037 5.510596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181413 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808135 4.489774 4.579932 0.966937 0.000000 6 N 6.809152 5.079459 5.466303 4.139692 4.675658 7 N 6.481647 5.140102 3.496885 4.006356 4.641699 8 N 5.296121 5.257847 3.650055 2.864326 3.632322 9 N 2.608569 7.764172 4.744920 4.200674 4.251776 10 N 9.344689 14.817372 11.578858 11.711050 11.629146 11 C 7.228950 5.004535 4.694014 4.564599 5.114179 12 C 5.553428 5.210840 4.882670 2.991606 3.669456 13 C 4.239140 5.749411 2.998799 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570559 3.623169 2.369189 2.466330 2.540024 16 C 5.105733 2.351695 3.638384 2.781073 2.515996 17 C 6.415746 1.348422 4.103206 4.169200 3.851818 18 C 7.153993 2.377100 3.636373 5.061869 4.854258 19 C 6.782447 3.623024 2.375051 4.881072 4.856026 20 C 5.588461 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863568 2.870841 2.397736 2.687211 22 C 1.778174 6.754817 4.185122 2.861951 2.979864 23 C 1.688194 8.543425 6.606591 4.430677 4.377604 24 C 2.563238 8.686781 6.067159 4.893599 4.874145 25 C 3.991663 9.931133 7.068971 6.351105 6.306977 26 C 4.678679 11.048334 8.414706 7.297134 7.236733 27 C 6.057817 12.233838 9.430881 8.638032 8.566637 28 C 6.761386 12.413291 9.291193 9.126806 9.057576 29 C 6.315162 11.438203 8.096725 8.398603 8.342826 30 C 5.006607 10.165364 6.895278 7.014281 6.972404 31 C 8.185336 13.730611 10.535277 10.551470 10.474484 32 H 8.266961 5.233768 5.242258 5.579921 6.064889 33 H 5.001055 5.611532 5.499594 2.668182 3.340146 34 H 4.805646 2.564026 4.533683 2.425304 2.013010 35 H 8.162402 2.598715 4.546619 6.106134 5.838657 36 H 3.767829 6.149179 2.201536 3.379710 3.646069 37 H 2.423240 9.322997 7.676071 5.207362 5.110887 38 H 4.387825 11.103554 8.790958 7.139292 7.080615 39 H 6.746068 13.115315 10.453389 9.423524 9.345158 40 H 7.152261 11.774398 8.238745 9.032638 8.979396 41 H 4.960178 9.452414 5.964910 6.583756 6.558374 42 H 4.878465 6.202427 2.363317 3.300522 4.067712 43 H 3.879143 6.621795 3.923881 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958259 6.875687 6.013248 0.000000 10 N 15.526601 14.289416 13.508653 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448605 12 C 1.320012 2.207765 1.346662 6.775128 14.311787 13 C 3.587297 2.426787 1.438573 4.662486 12.092992 14 C 4.253943 3.348793 2.457335 3.772730 11.363100 15 C 4.235612 3.165864 2.843215 4.679204 12.100016 16 C 4.068797 3.659678 3.397661 5.646341 13.007442 17 C 4.660328 4.208549 4.344145 6.721855 13.859249 18 C 5.376270 4.396810 4.831657 6.971763 13.853117 19 C 5.462879 3.959336 4.427811 6.230219 13.034633 20 C 4.920896 3.304462 3.458968 5.086281 12.170261 21 C 5.696955 4.547027 3.751030 2.376137 9.922541 22 C 6.689751 5.791683 4.834323 1.341377 8.896259 23 C 8.448584 7.937308 6.805405 2.307621 7.765955 24 C 8.836253 7.968725 6.985307 1.339503 6.854888 25 C 10.256877 9.268896 8.345481 2.435086 5.385663 26 C 11.254161 10.421970 9.413700 3.711749 4.830757 27 C 12.573645 11.642258 10.683159 4.854157 3.507151 28 C 12.977495 11.831885 10.995994 5.055288 2.592712 29 C 12.130784 10.836319 10.103728 4.215163 3.509461 30 C 10.760439 9.518638 8.754796 2.830861 4.831449 31 C 14.381344 13.180729 12.377576 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869864 16.336797 33 H 2.151667 3.232678 2.131482 6.588271 14.038529 34 H 3.905523 4.062808 3.540396 5.839937 13.223269 35 H 6.164719 5.277445 5.829697 7.918219 14.573085 36 H 6.192622 4.687563 4.159285 2.551691 9.717208 37 H 9.185569 8.845984 7.659164 3.343580 7.697919 38 H 11.100078 10.472619 9.372185 4.067670 5.631661 39 H 13.374380 12.541847 11.532363 5.818087 3.487084 40 H 12.630393 11.191317 10.568557 4.857336 3.490561 41 H 10.163576 8.784212 8.129719 2.471393 5.651882 42 H 4.212123 2.497005 2.050950 4.739196 11.930457 43 H 4.006765 3.240308 2.081169 4.592676 11.854025 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195718 1.548893 0.000000 15 C 3.952844 3.578307 2.536480 1.563065 0.000000 16 C 4.006653 3.660480 3.534498 2.558158 1.397196 17 C 4.380195 4.600685 4.665878 3.831571 2.399511 18 C 4.751749 5.378014 5.053341 4.362286 2.800221 19 C 4.665175 5.287054 4.393691 3.853250 2.416297 20 C 4.255107 4.455939 3.138226 2.584796 1.395355 21 C 5.592151 4.603461 2.500897 1.475152 2.444644 22 C 6.768891 5.495689 3.558130 2.562021 3.645448 23 C 8.789002 7.179857 5.604541 4.726366 5.883331 24 C 8.966700 7.596505 5.658521 4.783749 5.798586 25 C 10.323327 9.022072 6.977662 6.151286 7.074043 26 C 11.429380 9.983978 8.067862 7.280570 8.292534 27 C 12.692906 11.309754 9.309407 8.541829 9.489055 28 C 12.954401 11.754106 9.593077 8.827680 9.631561 29 C 11.996847 10.956935 8.703023 7.929657 8.611860 30 C 10.655808 9.585324 7.364329 6.556107 7.278409 31 C 14.325558 13.162922 10.966382 10.222353 10.985772 32 H 1.081421 3.132039 4.446880 5.196535 4.695691 33 H 3.148517 1.079619 2.840615 3.307776 3.990486 34 H 4.204806 3.432462 3.763073 2.779292 2.177088 35 H 5.500417 6.313484 6.124506 5.448738 3.885972 36 H 5.854433 5.209569 2.920536 2.195724 2.682595 37 H 9.631703 7.911721 6.517249 5.675856 6.848781 38 H 11.401155 9.810243 8.084555 7.321161 8.435121 39 H 13.561289 12.092881 10.175902 9.428682 10.427643 40 H 12.389670 11.504459 9.177906 8.429470 8.978916 41 H 9.952248 9.046979 6.758326 5.948880 6.529692 42 H 3.748891 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788499 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577999 4.725467 5.028157 4.300711 3.011112 22 C 4.550535 5.746211 6.170030 5.543927 4.321325 23 C 6.516977 7.745417 8.346845 7.869828 6.701367 24 C 6.626056 7.752112 8.126120 7.481391 6.346065 25 C 7.936934 8.981914 9.239372 8.529375 7.462821 26 C 9.080166 10.170015 10.518239 9.864411 8.779701 27 C 10.307894 11.339407 11.599468 10.899842 9.866925 28 C 10.527095 11.454109 11.548269 10.764500 9.816689 29 C 9.566396 10.420869 10.402881 9.561081 8.664453 30 C 8.233782 9.140545 9.189306 8.369969 7.410606 31 C 11.889028 12.771413 12.805711 12.000235 11.101430 32 H 4.649911 4.727256 4.923512 4.924314 4.783996 33 H 4.002727 5.099203 6.034494 5.994075 5.070066 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972956 4.902971 4.897510 3.936862 2.704989 37 H 7.379703 8.615702 9.295269 8.886341 7.732258 38 H 9.135625 10.295789 10.777330 10.204204 9.074513 39 H 11.203177 12.263688 12.582235 11.917271 10.868132 40 H 9.970377 10.723305 10.567746 9.670059 8.869034 41 H 7.542476 8.372267 8.309768 7.430857 6.521010 42 H 4.049107 4.999167 5.088208 4.177174 2.938360 43 H 4.386522 5.613419 6.099574 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527107 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550881 1.469476 0.000000 26 C 6.016254 4.726103 3.019586 2.506319 1.401997 27 C 7.215338 5.984442 4.403696 3.775847 2.422007 28 C 7.410316 6.328383 5.212583 4.262208 2.792952 29 C 6.470664 5.548282 4.965358 3.755847 2.422418 30 C 5.104978 4.163723 3.789349 2.476813 1.402789 31 C 8.789965 7.742476 6.616995 5.692046 4.222812 32 H 6.505125 7.734439 9.815618 9.942702 11.276570 33 H 4.630722 5.276427 6.649938 7.244435 8.693803 34 H 3.896720 4.643878 6.317323 6.653667 8.028051 35 H 6.070262 7.178495 9.313825 9.062784 10.121371 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082170 2.236079 2.935234 38 H 6.195005 4.838305 2.717416 2.744334 2.167417 39 H 8.150472 6.874561 5.061850 4.654278 3.407217 40 H 6.956482 6.193516 5.911469 4.626011 3.408111 41 H 4.478015 3.775660 4.061409 2.666662 2.150177 42 H 2.688191 3.859131 6.044187 5.856431 7.048455 43 H 2.816103 3.508498 5.205156 5.401790 6.721947 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793925 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417720 13.662153 13.869634 12.864645 11.539748 33 H 9.542769 10.898962 11.460598 10.772728 9.399919 34 H 9.059123 10.341381 10.698563 9.849569 8.496915 35 H 11.404590 12.444211 12.336734 11.166866 10.003064 36 H 6.241815 7.314378 7.305738 6.220619 4.922879 37 H 2.885527 4.216258 5.257748 5.294954 4.305855 38 H 1.085040 2.131933 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159207 1.085053 2.150211 41 H 3.399282 3.878489 3.397562 2.148042 1.084645 42 H 8.216015 9.371531 9.511937 8.529297 7.246453 43 H 7.686814 8.948875 9.347466 8.578681 7.255532 31 32 33 34 35 31 C 0.000000 32 H 15.225038 0.000000 33 H 12.881557 4.164418 0.000000 34 H 12.087344 4.931381 3.520851 0.000000 35 H 13.554314 5.497415 6.993170 4.270866 0.000000 36 H 8.622581 6.666579 5.411388 4.528511 5.886481 37 H 6.589147 10.675722 7.276250 7.072714 10.249203 38 H 4.579871 12.424186 9.263818 8.988696 11.694763 39 H 2.670969 14.551880 11.616659 11.170413 13.433149 40 H 2.673383 13.203153 11.407366 10.353079 11.270384 41 H 4.596806 10.787042 8.971706 7.918714 9.102329 42 H 10.835706 4.591917 3.832312 4.507443 6.122403 43 H 10.724708 5.156847 2.778267 4.416800 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591203 2.225693 0.000000 39 H 8.313820 4.664943 2.457232 0.000000 40 H 6.550950 6.319277 4.964623 4.307190 0.000000 41 H 4.121500 4.787335 4.304078 4.963376 2.483628 42 H 2.689308 7.018221 8.358134 10.286408 8.896202 43 H 3.390578 6.029852 7.604310 9.748215 9.141690 41 42 43 41 H 0.000000 42 H 6.546684 0.000000 43 H 6.783327 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396539 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4997864037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4549874727 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000056 -0.000032 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3305 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2878 225. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 A.U. after 5 cycles NFock= 5 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 0.000000396 -0.000000075 -0.000000196 2 9 -0.000000590 0.000000184 0.000000239 3 9 -0.000000587 0.000000268 0.000000109 4 8 0.000000024 0.000000219 -0.000000204 5 1 0.000000046 0.000000109 -0.000000110 6 7 -0.000000405 0.000000812 -0.000000416 7 7 -0.000000551 0.000000726 -0.000000239 8 7 -0.000000327 0.000000620 -0.000000305 9 7 0.000000185 -0.000000212 0.000000076 10 7 0.000000783 -0.000001066 0.000000386 11 6 -0.000000597 0.000000832 -0.000000308 12 6 -0.000000241 0.000000683 -0.000000406 13 6 -0.000000202 0.000000465 -0.000000257 14 6 -0.000000157 0.000000219 -0.000000096 15 6 -0.000000368 0.000000248 0.000000059 16 6 -0.000000400 0.000000197 0.000000056 17 6 -0.000000596 0.000000161 0.000000204 18 6 -0.000000781 0.000000190 0.000000321 19 6 -0.000000742 0.000000233 0.000000333 20 6 -0.000000550 0.000000268 0.000000177 21 6 -0.000000076 0.000000091 -0.000000017 22 6 0.000000145 -0.000000063 -0.000000054 23 6 0.000000549 -0.000000244 -0.000000133 24 6 0.000000414 -0.000000305 -0.000000007 25 6 0.000000504 -0.000000474 0.000000059 26 6 0.000000743 -0.000000569 0.000000011 27 6 0.000000822 -0.000000729 0.000000086 28 6 0.000000651 -0.000000787 0.000000223 29 6 0.000000401 -0.000000684 0.000000287 30 6 0.000000327 -0.000000532 0.000000225 31 6 0.000000727 -0.000000938 0.000000313 32 1 -0.000000768 0.000000929 -0.000000276 33 1 -0.000000054 0.000000622 -0.000000477 34 1 -0.000000240 0.000000196 -0.000000010 35 1 -0.000000931 0.000000179 0.000000434 36 1 -0.000000207 0.000000079 0.000000070 37 1 0.000000740 -0.000000335 -0.000000195 38 1 0.000000872 -0.000000536 -0.000000104 39 1 0.000001002 -0.000000807 0.000000034 40 1 0.000000278 -0.000000723 0.000000410 41 1 0.000000147 -0.000000450 0.000000271 42 1 -0.000000330 0.000000504 -0.000000198 43 1 -0.000000056 0.000000497 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001066 RMS 0.000000451 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 0.000000012 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 38 DE= -1.91D-11 DEPred=-1.48D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00025 0.00258 0.00561 0.00654 0.01105 Eigenvalues --- 0.01287 0.01389 0.01488 0.01569 0.01796 Eigenvalues --- 0.01829 0.01838 0.01923 0.02021 0.02059 Eigenvalues --- 0.02062 0.02123 0.02127 0.02136 0.02165 Eigenvalues --- 0.02170 0.02179 0.02196 0.02201 0.02276 Eigenvalues --- 0.02323 0.02385 0.02415 0.02459 0.02481 Eigenvalues --- 0.02560 0.03962 0.04632 0.05453 0.05525 Eigenvalues --- 0.05765 0.06379 0.06570 0.07308 0.07603 Eigenvalues --- 0.07963 0.08383 0.09234 0.12530 0.12883 Eigenvalues --- 0.15237 0.15654 0.15806 0.15876 0.15987 Eigenvalues --- 0.16003 0.16005 0.16013 0.16030 0.16163 Eigenvalues --- 0.16194 0.16499 0.19324 0.21351 0.22019 Eigenvalues --- 0.22911 0.23098 0.23350 0.23647 0.23853 Eigenvalues --- 0.23990 0.24614 0.24767 0.24849 0.24898 Eigenvalues --- 0.25023 0.25362 0.25794 0.25942 0.26146 Eigenvalues --- 0.27096 0.29968 0.32637 0.33874 0.34393 Eigenvalues --- 0.34453 0.34902 0.35082 0.35270 0.35301 Eigenvalues --- 0.35321 0.35384 0.35468 0.35555 0.35738 Eigenvalues --- 0.35937 0.36079 0.36442 0.37093 0.40267 Eigenvalues --- 0.40739 0.41573 0.41779 0.42036 0.42361 Eigenvalues --- 0.43491 0.44057 0.44784 0.44869 0.45437 Eigenvalues --- 0.45818 0.46438 0.46613 0.46890 0.48525 Eigenvalues --- 0.48870 0.51461 0.52232 0.52478 0.53150 Eigenvalues --- 0.53543 0.54147 0.54562 0.56482 0.57851 Eigenvalues --- 0.60106 0.67236 1.26278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.85913073D-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: 0.58585 0.41415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 -0.00000 0.00000 -0.00000 0.00000 3.36026 R2 3.19022 -0.00000 0.00000 0.00000 0.00000 3.19022 R3 2.54815 -0.00000 -0.00000 0.00000 0.00000 2.54815 R4 2.59229 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R5 1.82725 -0.00000 -0.00000 0.00000 -0.00000 1.82725 R6 2.66714 0.00000 0.00000 -0.00000 0.00000 2.66714 R7 2.56903 0.00000 0.00000 -0.00000 0.00000 2.56903 R8 2.49446 0.00000 0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 0.00000 0.00000 -0.00000 0.00000 2.55396 R10 2.49478 0.00000 -0.00000 0.00000 -0.00000 2.49478 R11 2.54482 -0.00000 -0.00000 0.00000 -0.00000 2.54482 R12 2.71851 -0.00000 0.00000 -0.00000 0.00000 2.71851 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.53129 -0.00000 -0.00000 -0.00000 -0.00000 2.53129 R15 2.19747 0.00000 0.00000 0.00000 0.00000 2.19747 R16 2.04359 -0.00000 -0.00000 0.00000 -0.00000 2.04359 R17 2.04018 0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92698 0.00000 -0.00000 0.00000 0.00000 2.92698 R19 2.05549 0.00000 -0.00000 0.00000 -0.00000 2.05549 R20 2.06472 -0.00000 0.00000 -0.00000 0.00000 2.06472 R21 2.95376 0.00000 -0.00000 0.00000 -0.00000 2.95376 R22 2.78763 0.00000 0.00000 0.00000 0.00000 2.78763 R23 2.64032 0.00000 -0.00000 0.00000 0.00000 2.64032 R24 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R25 2.62436 -0.00000 0.00000 0.00000 0.00000 2.62436 R26 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R27 2.64345 0.00000 0.00000 0.00000 0.00000 2.64345 R28 2.61070 0.00000 0.00000 0.00000 0.00000 2.61070 R29 2.06004 0.00000 -0.00000 0.00000 0.00000 2.06004 R30 2.58507 -0.00000 -0.00000 0.00000 -0.00000 2.58507 R31 2.61351 0.00000 -0.00000 0.00000 -0.00000 2.61351 R32 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R33 2.65045 -0.00000 -0.00000 -0.00000 -0.00000 2.65045 R34 2.04501 -0.00000 0.00000 -0.00000 0.00000 2.04501 R35 2.77691 -0.00000 -0.00000 -0.00000 -0.00000 2.77691 R36 2.64939 -0.00000 -0.00000 -0.00000 -0.00000 2.64939 R37 2.65089 -0.00000 -0.00000 0.00000 -0.00000 2.65089 R38 2.62051 -0.00000 0.00000 -0.00000 0.00000 2.62051 R39 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R40 2.64911 -0.00000 -0.00000 -0.00000 -0.00000 2.64911 R41 2.05017 -0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.65033 -0.00000 0.00000 -0.00000 0.00000 2.65033 R43 2.70204 0.00000 0.00000 -0.00000 -0.00000 2.70204 R44 2.61881 -0.00000 0.00000 -0.00000 0.00000 2.61881 R45 2.05045 -0.00000 -0.00000 0.00000 -0.00000 2.05045 R46 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 A1 1.55103 -0.00000 -0.00000 0.00000 -0.00000 1.55103 A2 1.90083 -0.00000 -0.00000 0.00000 -0.00000 1.90083 A3 1.78705 -0.00000 -0.00000 -0.00000 -0.00000 1.78705 A4 1.78447 -0.00000 0.00000 -0.00000 0.00000 1.78447 A5 1.91671 0.00000 -0.00000 0.00000 -0.00000 1.91671 A6 2.10902 0.00000 -0.00000 -0.00000 -0.00000 2.10902 A7 2.24911 -0.00000 0.00000 -0.00000 0.00000 2.24911 A8 1.95611 0.00000 -0.00000 -0.00000 -0.00000 1.95611 A9 2.01136 0.00000 -0.00000 0.00000 0.00000 2.01136 A10 2.15077 -0.00000 -0.00000 0.00000 -0.00000 2.15077 A11 2.12102 0.00000 0.00000 -0.00000 0.00000 2.12102 A12 1.92506 0.00000 0.00000 -0.00000 0.00000 1.92506 A13 2.21936 -0.00000 0.00000 -0.00000 0.00000 2.21936 A14 2.13876 0.00000 -0.00000 0.00000 -0.00000 2.13876 A15 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A16 1.88049 0.00000 -0.00000 0.00000 -0.00000 1.88049 A17 1.91743 0.00000 0.00000 -0.00000 0.00000 1.91743 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.88931 -0.00000 0.00000 -0.00000 -0.00000 1.88931 A20 1.91747 -0.00000 -0.00000 0.00000 0.00000 1.91747 A21 1.82851 -0.00000 -0.00000 0.00000 -0.00000 1.82851 A22 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A23 1.96026 -0.00000 -0.00000 0.00000 -0.00000 1.96026 A24 1.90570 -0.00000 0.00000 -0.00000 -0.00000 1.90570 A25 1.94711 0.00000 0.00000 -0.00000 -0.00000 1.94711 A26 1.86949 -0.00000 0.00000 0.00000 0.00000 1.86949 A27 2.08515 0.00000 0.00000 -0.00000 0.00000 2.08515 A28 2.12375 -0.00000 -0.00000 -0.00000 -0.00000 2.12375 A29 2.06941 0.00000 -0.00000 0.00000 0.00000 2.06941 A30 2.07560 -0.00000 0.00000 -0.00000 0.00000 2.07560 A31 2.13280 0.00000 -0.00000 0.00000 -0.00000 2.13280 A32 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 A33 2.06716 0.00000 0.00000 0.00000 0.00000 2.06716 A34 2.09113 0.00000 0.00000 -0.00000 0.00000 2.09113 A35 2.12384 -0.00000 -0.00000 0.00000 -0.00000 2.12384 A36 2.06820 0.00000 -0.00000 0.00000 0.00000 2.06820 A37 2.06723 -0.00000 -0.00000 0.00000 -0.00000 2.06723 A38 2.14658 -0.00000 0.00000 -0.00000 0.00000 2.14658 A39 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A40 2.05565 -0.00000 -0.00000 0.00000 -0.00000 2.05565 A41 2.09785 0.00000 0.00000 -0.00000 -0.00000 2.09785 A42 2.12842 -0.00000 0.00000 -0.00000 0.00000 2.12842 A43 2.22259 -0.00000 -0.00000 -0.00000 -0.00000 2.22259 A44 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 A45 2.01299 0.00000 0.00000 -0.00000 -0.00000 2.01299 A46 1.96756 -0.00000 0.00000 0.00000 0.00000 1.96756 A47 2.19511 -0.00000 -0.00000 0.00000 -0.00000 2.19511 A48 2.11912 0.00000 -0.00000 -0.00000 -0.00000 2.11912 A49 1.95000 0.00000 -0.00000 -0.00000 -0.00000 1.95000 A50 2.10202 -0.00000 0.00000 -0.00000 0.00000 2.10202 A51 2.23104 -0.00000 -0.00000 0.00000 -0.00000 2.23104 A52 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A53 2.09664 0.00000 0.00000 -0.00000 0.00000 2.09664 A54 2.18645 -0.00000 -0.00000 0.00000 -0.00000 2.18645 A55 2.12165 -0.00000 -0.00000 0.00000 -0.00000 2.12165 A56 2.07935 0.00000 0.00000 -0.00000 0.00000 2.07935 A57 2.08218 -0.00000 0.00000 -0.00000 0.00000 2.08218 A58 2.10434 0.00000 -0.00000 0.00000 -0.00000 2.10434 A59 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A60 2.07160 -0.00000 0.00000 -0.00000 0.00000 2.07160 A61 2.08803 -0.00000 -0.00000 0.00000 -0.00000 2.08803 A62 2.10190 0.00000 0.00000 -0.00000 0.00000 2.10190 A63 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A64 2.09930 -0.00000 0.00000 -0.00000 0.00000 2.09930 A65 2.09105 -0.00000 -0.00000 0.00000 -0.00000 2.09105 A66 2.09284 0.00000 -0.00000 0.00000 -0.00000 2.09284 A67 2.08745 -0.00000 -0.00000 0.00000 -0.00000 2.08745 A68 2.09291 -0.00000 -0.00000 0.00000 -0.00000 2.09291 A69 2.10282 0.00000 0.00000 -0.00000 0.00000 2.10282 A70 2.10506 0.00000 -0.00000 0.00000 -0.00000 2.10506 A71 2.07833 -0.00000 0.00000 -0.00000 0.00000 2.07833 A72 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A73 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 A74 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D1 -0.00726 -0.00000 -0.00000 -0.00000 -0.00000 -0.00726 D2 3.07784 -0.00000 -0.00000 -0.00000 -0.00000 3.07784 D3 0.00029 0.00000 -0.00000 0.00000 -0.00000 0.00029 D4 3.12662 0.00000 -0.00000 0.00000 -0.00000 3.12662 D5 -2.87952 0.00000 -0.00000 -0.00000 -0.00000 -2.87952 D6 -0.81658 -0.00000 -0.00000 -0.00000 -0.00000 -0.81658 D7 1.28720 -0.00000 -0.00000 -0.00000 -0.00000 1.28720 D8 0.00370 -0.00000 0.00000 -0.00000 0.00000 0.00370 D9 3.13641 -0.00000 0.00000 -0.00000 0.00000 3.13641 D10 -0.01131 0.00000 -0.00000 0.00000 -0.00000 -0.01131 D11 3.12981 -0.00000 -0.00000 0.00000 -0.00000 3.12981 D12 -0.01206 0.00000 0.00000 -0.00000 0.00000 -0.01206 D13 -3.02690 0.00000 -0.00000 0.00000 0.00000 -3.02690 D14 0.00516 -0.00000 -0.00000 0.00000 -0.00000 0.00516 D15 -3.12772 -0.00000 -0.00000 0.00000 -0.00000 -3.12772 D16 0.01550 -0.00000 -0.00000 0.00000 -0.00000 0.01550 D17 -3.12565 0.00000 0.00000 0.00000 0.00000 -3.12565 D18 3.01723 -0.00000 0.00000 -0.00000 -0.00000 3.01723 D19 -0.12391 -0.00000 0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 0.00000 0.00000 -0.00000 0.00000 1.75012 D21 -0.35969 0.00000 0.00000 -0.00000 0.00000 -0.35969 D22 -2.44819 -0.00000 0.00000 -0.00000 0.00000 -2.44819 D23 -1.23814 0.00000 0.00000 0.00000 0.00000 -1.23814 D24 2.93524 0.00000 0.00000 0.00000 0.00000 2.93524 D25 0.84674 0.00000 0.00000 0.00000 0.00000 0.84674 D26 0.01244 0.00000 0.00000 0.00000 0.00000 0.01244 D27 -3.07544 0.00000 0.00000 0.00000 0.00000 -3.07544 D28 -0.01246 -0.00000 -0.00000 -0.00000 -0.00000 -0.01246 D29 -3.14044 -0.00000 0.00000 -0.00000 0.00000 -3.14044 D30 1.20773 -0.00000 0.00000 0.00000 0.00000 1.20773 D31 -0.88738 -0.00000 0.00000 0.00000 0.00000 -0.88738 D32 -2.95035 -0.00000 0.00000 0.00000 0.00000 -2.95035 D33 -2.99444 0.00000 0.00000 0.00000 0.00000 -2.99444 D34 1.19364 -0.00000 0.00000 0.00000 0.00000 1.19364 D35 -0.86933 0.00000 0.00000 0.00000 0.00000 -0.86933 D36 -0.89401 0.00000 0.00000 0.00000 0.00000 -0.89401 D37 -2.98913 -0.00000 0.00000 0.00000 0.00000 -2.98913 D38 1.23109 0.00000 -0.00000 0.00000 0.00000 1.23109 D39 -0.08429 0.00000 0.00000 -0.00000 -0.00000 -0.08429 D40 -3.11844 0.00000 0.00000 -0.00000 -0.00000 -3.11844 D41 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 D42 -1.10205 -0.00000 -0.00000 -0.00000 -0.00000 -1.10205 D43 -2.24009 0.00000 0.00000 -0.00000 -0.00000 -2.24009 D44 1.00894 0.00000 0.00000 -0.00000 -0.00000 1.00894 D45 0.13404 0.00000 0.00000 0.00000 0.00000 0.13404 D46 -3.00955 0.00000 0.00000 0.00000 0.00000 -3.00955 D47 -1.91297 0.00000 0.00000 0.00000 0.00000 -1.91296 D48 1.22663 0.00000 0.00000 0.00000 0.00000 1.22663 D49 2.28567 0.00000 0.00000 0.00000 0.00000 2.28567 D50 -0.85792 0.00000 0.00000 0.00000 0.00000 -0.85792 D51 -3.06400 0.00000 -0.00000 0.00000 0.00000 -3.06400 D52 0.00990 0.00000 0.00000 -0.00000 0.00000 0.00990 D53 -0.02649 0.00000 -0.00000 0.00000 0.00000 -0.02649 D54 3.04741 -0.00000 0.00000 -0.00000 0.00000 3.04741 D55 0.02297 -0.00000 -0.00000 -0.00000 -0.00000 0.02297 D56 3.11062 -0.00000 0.00000 -0.00000 -0.00000 3.11062 D57 -3.01212 0.00000 -0.00000 -0.00000 -0.00000 -3.01212 D58 0.07553 -0.00000 0.00000 -0.00000 -0.00000 0.07553 D59 3.13736 0.00000 0.00000 -0.00000 0.00000 3.13736 D60 -0.05393 0.00000 -0.00000 0.00000 0.00000 -0.05393 D61 0.06111 0.00000 -0.00000 0.00000 -0.00000 0.06111 D62 -3.13018 0.00000 -0.00000 0.00000 -0.00000 -3.13018 D63 -3.10520 -0.00000 -0.00000 -0.00000 -0.00000 -3.10520 D64 0.08696 -0.00000 -0.00000 -0.00000 -0.00000 0.08696 D65 0.08676 -0.00000 0.00000 -0.00000 -0.00000 0.08676 D66 -3.00426 -0.00000 0.00000 -0.00000 -0.00000 -3.00426 D67 -0.03786 0.00000 -0.00000 0.00000 0.00000 -0.03786 D68 3.05071 0.00000 -0.00000 0.00000 0.00000 3.05071 D69 3.04351 -0.00000 0.00000 -0.00000 0.00000 3.04352 D70 -0.04286 0.00000 -0.00000 0.00000 0.00000 -0.04286 D71 0.06879 0.00000 0.00000 -0.00000 0.00000 0.06879 D72 -3.13387 0.00000 -0.00000 -0.00000 -0.00000 -3.13387 D73 -3.07084 0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.00968 0.00000 -0.00000 -0.00000 -0.00000 0.00968 D75 0.00682 -0.00000 0.00000 -0.00000 0.00000 0.00682 D76 3.13399 -0.00000 -0.00000 0.00000 -0.00000 3.13399 D77 -3.11811 0.00000 0.00000 -0.00000 0.00000 -3.11810 D78 0.00906 0.00000 0.00000 0.00000 0.00000 0.00907 D79 -2.99516 0.00000 0.00003 0.00000 0.00003 -2.99513 D80 0.14411 0.00000 0.00003 0.00000 0.00003 0.14414 D81 0.16160 0.00000 0.00003 -0.00000 0.00003 0.16162 D82 -2.98232 0.00000 0.00003 -0.00000 0.00003 -2.98229 D83 -3.13921 -0.00000 0.00000 -0.00000 0.00000 -3.13921 D84 0.01441 0.00000 0.00000 -0.00000 0.00000 0.01442 D85 0.00471 -0.00000 0.00000 -0.00000 0.00000 0.00471 D86 -3.12485 0.00000 0.00000 -0.00000 0.00000 -3.12485 D87 3.13948 -0.00000 -0.00000 0.00000 -0.00000 3.13948 D88 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D89 -0.00438 -0.00000 -0.00000 0.00000 -0.00000 -0.00438 D90 3.13911 0.00000 -0.00000 -0.00000 -0.00000 3.13911 D91 -0.00181 0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D92 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13927 D93 3.12799 0.00000 -0.00000 -0.00000 -0.00000 3.12799 D94 -0.00947 -0.00000 -0.00000 0.00000 -0.00000 -0.00948 D95 -0.00147 -0.00000 -0.00000 0.00000 -0.00000 -0.00147 D96 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D97 3.13602 -0.00000 -0.00000 0.00000 -0.00000 3.13602 D98 -0.00367 -0.00000 -0.00000 0.00000 -0.00000 -0.00367 D99 0.00179 -0.00000 0.00000 -0.00000 0.00000 0.00179 D100 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D101 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D102 -0.00168 -0.00000 -0.00000 -0.00000 -0.00000 -0.00168 D103 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D104 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D105 -3.13887 0.00000 0.00000 -0.00000 0.00000 -3.13886 D106 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.088993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183369 5.330482 7.762775 2 9 0 -0.085433 7.402338 1.271806 3 9 0 2.977827 10.137394 4.855360 4 8 0 2.686745 5.905089 5.076835 5 1 0 1.737201 5.731753 5.019503 6 7 0 4.841347 6.199034 1.554288 7 7 0 4.816786 8.211940 2.588411 8 7 0 4.679061 7.212144 3.487292 9 7 0 1.868454 7.711926 8.779726 10 7 0 -0.065141 9.160818 15.984449 11 6 0 4.913715 7.552478 1.448850 12 6 0 4.684519 6.024109 2.853225 13 6 0 4.398430 7.496469 4.869282 14 6 0 2.892466 7.298138 5.172279 15 6 0 2.048351 8.086322 4.118995 16 6 0 1.300382 7.382526 3.171699 17 6 0 0.629442 8.091653 2.183969 18 6 0 0.632487 9.490159 2.152828 19 6 0 1.408781 10.168299 3.072663 20 6 0 2.117878 9.476113 4.015727 21 6 0 2.532537 7.827718 6.501215 22 6 0 2.184411 7.103450 7.626807 23 6 0 1.763769 5.489007 9.390291 24 6 0 1.641517 6.834696 9.766253 25 6 0 1.279410 7.311334 11.108288 26 6 0 1.204804 6.437423 12.202047 27 6 0 0.858266 6.909008 13.459222 28 6 0 0.582614 8.271999 13.636563 29 6 0 0.657999 9.155934 12.550303 30 6 0 1.004897 8.673826 11.298219 31 6 0 0.225459 8.762346 14.931361 32 1 0 5.049366 8.067150 0.507477 33 1 0 4.572545 5.086230 3.376123 34 1 0 1.275531 6.299616 3.144241 35 1 0 -0.014651 9.994936 1.435341 36 1 0 2.538636 8.905148 6.626077 37 1 0 1.608845 4.611582 10.004471 38 1 0 1.427485 5.381983 12.084696 39 1 0 0.803310 6.231107 14.304468 40 1 0 0.443628 10.209802 12.694342 41 1 0 1.065946 9.347115 10.450038 42 1 0 4.693559 8.525383 5.062598 43 1 0 4.968450 6.820027 5.510597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181416 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808136 4.489775 4.579932 0.966937 0.000000 6 N 6.809151 5.079458 5.466303 4.139692 4.675659 7 N 6.481646 5.140102 3.496885 4.006357 4.641700 8 N 5.296120 5.257846 3.650054 2.864326 3.632323 9 N 2.608569 7.764173 4.744920 4.200674 4.251775 10 N 9.344688 14.817373 11.578860 11.711050 11.629144 11 C 7.228949 5.004534 4.694014 4.564599 5.114181 12 C 5.553427 5.210839 4.882669 2.991606 3.669457 13 C 4.239138 5.749411 2.998799 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570560 3.623169 2.369189 2.466330 2.540025 16 C 5.105735 2.351695 3.638384 2.781073 2.515997 17 C 6.415748 1.348422 4.103206 4.169200 3.851819 18 C 7.153995 2.377100 3.636373 5.061869 4.854259 19 C 6.782449 3.623024 2.375051 4.881072 4.856026 20 C 5.588462 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863568 2.870841 2.397736 2.687210 22 C 1.778174 6.754818 4.185122 2.861951 2.979864 23 C 1.688194 8.543429 6.606591 4.430677 4.377604 24 C 2.563238 8.686784 6.067159 4.893599 4.874144 25 C 3.991662 9.931136 7.068971 6.351105 6.306977 26 C 4.678679 11.048345 8.414702 7.297134 7.236736 27 C 6.057817 12.233848 9.430878 8.638031 8.566640 28 C 6.761385 12.413292 9.291194 9.126805 9.057575 29 C 6.315161 11.438195 8.096730 8.398603 8.342820 30 C 5.006606 10.165356 6.895283 7.014280 6.972398 31 C 8.185335 13.730612 10.535278 10.551470 10.474483 32 H 8.266961 5.233769 5.242258 5.579922 6.064890 33 H 5.001054 5.611530 5.499594 2.668182 3.340146 34 H 4.805648 2.564026 4.533683 2.425304 2.013011 35 H 8.162404 2.598715 4.546619 6.106134 5.838658 36 H 3.767829 6.149178 2.201536 3.379710 3.646068 37 H 2.423241 9.323001 7.676071 5.207362 5.110887 38 H 4.387825 11.103574 8.790950 7.139292 7.080623 39 H 6.746068 13.115331 10.453384 9.423524 9.345164 40 H 7.152259 11.774383 8.238753 9.032638 8.979389 41 H 4.960177 9.452395 5.964919 6.583756 6.558364 42 H 4.878463 6.202426 2.363317 3.300522 4.067712 43 H 3.879141 6.621795 3.923881 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958259 6.875687 6.013248 0.000000 10 N 15.526601 14.289417 13.508654 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448606 12 C 1.320012 2.207765 1.346662 6.775128 14.311787 13 C 3.587297 2.426787 1.438573 4.662486 12.092992 14 C 4.253942 3.348793 2.457336 3.772731 11.363100 15 C 4.235611 3.165865 2.843214 4.679205 12.100017 16 C 4.068796 3.659679 3.397661 5.646342 13.007442 17 C 4.660326 4.208550 4.344145 6.721857 13.859250 18 C 5.376268 4.396810 4.831657 6.971765 13.853118 19 C 5.462878 3.959336 4.427810 6.230220 13.034635 20 C 4.920895 3.304462 3.458967 5.086281 12.170263 21 C 5.696955 4.547027 3.751030 2.376137 9.922541 22 C 6.689751 5.791682 4.834323 1.341378 8.896260 23 C 8.448583 7.937307 6.805404 2.307621 7.765954 24 C 8.836252 7.968724 6.985306 1.339503 6.854888 25 C 10.256876 9.268896 8.345480 2.435086 5.385663 26 C 11.254156 10.421963 9.413692 3.711747 4.830757 27 C 12.573641 11.642253 10.683153 4.854156 3.507150 28 C 12.977495 11.831885 10.995994 5.055288 2.592712 29 C 12.130788 10.836325 10.103734 4.215165 3.509460 30 C 10.760443 9.518645 8.754803 2.830863 4.831449 31 C 14.381344 13.180730 12.377577 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869864 16.336798 33 H 2.151667 3.232678 2.131482 6.588271 14.038529 34 H 3.905523 4.062809 3.540396 5.839937 13.223269 35 H 6.164717 5.277445 5.829697 7.918220 14.573087 36 H 6.192622 4.687564 4.159285 2.551691 9.717209 37 H 9.185568 8.845983 7.659163 3.343580 7.697916 38 H 11.100068 10.472605 9.372171 4.067667 5.631661 39 H 13.374373 12.541837 11.532353 5.818086 3.487084 40 H 12.630400 11.191328 10.568568 4.857338 3.490561 41 H 10.163584 8.784225 8.129732 2.471397 5.651882 42 H 4.212123 2.497005 2.050950 4.739195 11.930459 43 H 4.006765 3.240308 2.081169 4.592675 11.854026 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195718 1.548893 0.000000 15 C 3.952843 3.578306 2.536480 1.563065 0.000000 16 C 4.006653 3.660478 3.534497 2.558158 1.397196 17 C 4.380194 4.600683 4.665878 3.831571 2.399511 18 C 4.751748 5.378013 5.053341 4.362286 2.800221 19 C 4.665174 5.287053 4.393691 3.853250 2.416297 20 C 4.255107 4.455938 3.138226 2.584796 1.395355 21 C 5.592151 4.603461 2.500897 1.475152 2.444644 22 C 6.768891 5.495689 3.558130 2.562021 3.645449 23 C 8.789002 7.179856 5.604539 4.726366 5.883332 24 C 8.966699 7.596504 5.658519 4.783749 5.798587 25 C 10.323326 9.022071 6.977661 6.151286 7.074044 26 C 11.429375 9.983972 8.067853 7.280568 8.292537 27 C 12.692902 11.309749 9.309400 8.541827 9.489058 28 C 12.954401 11.754106 9.593077 8.827680 9.631562 29 C 11.996852 10.956939 8.703030 7.929659 8.611859 30 C 10.655813 9.585329 7.364337 6.556109 7.278408 31 C 14.325558 13.162922 10.966383 10.222353 10.985773 32 H 1.081421 3.132039 4.446880 5.196535 4.695691 33 H 3.148517 1.079619 2.840615 3.307776 3.990484 34 H 4.204806 3.432462 3.763073 2.779292 2.177088 35 H 5.500416 6.313482 6.124506 5.448738 3.885972 36 H 5.854434 5.209569 2.920537 2.195724 2.682595 37 H 9.631702 7.911720 6.517248 5.675857 6.848782 38 H 11.401143 9.810232 8.084538 7.321156 8.435125 39 H 13.561281 12.092873 10.175891 9.428679 10.427646 40 H 12.389679 11.504467 9.177919 8.429474 8.978914 41 H 9.952258 9.046989 6.758341 5.948884 6.529689 42 H 3.748891 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788499 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577999 4.725467 5.028157 4.300712 3.011112 22 C 4.550536 5.746212 6.170032 5.543928 4.321325 23 C 6.516980 7.745420 8.346848 7.869830 6.701369 24 C 6.626057 7.752114 8.126122 7.481392 6.346066 25 C 7.936936 8.981916 9.239374 8.529376 7.462822 26 C 9.080172 10.170024 10.518248 9.864416 8.779702 27 C 10.307900 11.339415 11.599476 10.899846 9.866927 28 C 10.527095 11.454110 11.548271 10.764502 9.816691 29 C 9.566392 10.420864 10.402877 9.561079 8.664454 30 C 8.233777 9.140538 9.189301 8.369967 7.410606 31 C 11.889029 12.771414 12.805712 12.000236 11.101431 32 H 4.649911 4.727256 4.923511 4.924314 4.783996 33 H 4.002726 5.099202 6.034493 5.994074 5.070064 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972956 4.902970 4.897509 3.936861 2.704989 37 H 7.379706 8.615705 9.295272 8.886343 7.732259 38 H 9.135636 10.295804 10.777343 10.204211 9.074514 39 H 11.203186 12.263700 12.582247 11.917278 10.868134 40 H 9.970369 10.723294 10.567737 9.670055 8.869035 41 H 7.542466 8.372253 8.309756 7.430851 6.521009 42 H 4.049107 4.999167 5.088208 4.177174 2.938360 43 H 4.386522 5.613419 6.099573 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527107 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550881 1.469476 0.000000 26 C 6.016251 4.726102 3.019587 2.506319 1.401997 27 C 7.215336 5.984441 4.403696 3.775847 2.422007 28 C 7.410316 6.328383 5.212582 4.262208 2.792952 29 C 6.470667 5.548283 4.965356 3.755847 2.422418 30 C 5.104981 4.163724 3.789347 2.476813 1.402789 31 C 8.789966 7.742476 6.616994 5.692046 4.222811 32 H 6.505125 7.734439 9.815618 9.942702 11.276569 33 H 4.630722 5.276426 6.649937 7.244434 8.693802 34 H 3.896720 4.643879 6.317325 6.653669 8.028053 35 H 6.070262 7.178497 9.313828 9.062787 10.121374 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082171 2.236079 2.935233 38 H 6.195000 4.838301 2.717418 2.744333 2.167417 39 H 8.150469 6.874560 5.061851 4.654277 3.407217 40 H 6.956486 6.193518 5.911467 4.626011 3.408111 41 H 4.478020 3.775663 4.061406 2.666663 2.150177 42 H 2.688191 3.859130 6.044185 5.856429 7.048453 43 H 2.816103 3.508497 5.205153 5.401788 6.721945 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793925 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417714 13.662149 13.869634 12.864650 11.539753 33 H 9.542763 10.898957 11.460598 10.772731 9.399923 34 H 9.059130 10.341387 10.698563 9.849564 8.496909 35 H 11.404601 12.444221 12.336736 11.166860 10.003058 36 H 6.241812 7.314375 7.305739 6.220623 4.922883 37 H 2.885529 4.216258 5.257746 5.294950 4.305851 38 H 1.085040 2.131933 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413533 2.159207 1.085053 2.150211 41 H 3.399283 3.878489 3.397562 2.148042 1.084645 42 H 8.216004 9.371522 9.511938 8.529307 7.246463 43 H 7.686802 8.948864 9.347466 8.578690 7.255542 31 32 33 34 35 31 C 0.000000 32 H 15.225039 0.000000 33 H 12.881556 4.164418 0.000000 34 H 12.087344 4.931382 3.520849 0.000000 35 H 13.554316 5.497414 6.993168 4.270866 0.000000 36 H 8.622582 6.666579 5.411388 4.528511 5.886480 37 H 6.589145 10.675722 7.276249 7.072717 10.249206 38 H 4.579871 12.424176 9.263806 8.988708 11.694779 39 H 2.670969 14.551873 11.616651 11.170423 13.433164 40 H 2.673383 13.203161 11.407373 10.353070 11.270372 41 H 4.596806 10.787051 8.971714 7.918702 9.102314 42 H 10.835707 4.591917 3.832312 4.507443 6.122403 43 H 10.724708 5.156847 2.778268 4.416800 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591197 2.225700 0.000000 39 H 8.313816 4.664945 2.457233 0.000000 40 H 6.550956 6.319272 4.964623 4.307190 0.000000 41 H 4.121508 4.787331 4.304078 4.963376 2.483628 42 H 2.689309 7.018220 8.358114 10.286394 8.896219 43 H 3.390579 6.029849 7.604288 9.748199 9.141706 41 42 43 41 H 0.000000 42 H 6.546704 0.000000 43 H 6.783347 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396540 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4997763652 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4549774229 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= -0.000023 0.000013 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2060 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2814 1276. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000394 -0.000000066 -0.000000183 2 9 -0.000000596 0.000000175 0.000000232 3 9 -0.000000538 0.000000309 0.000000154 4 8 0.000000037 0.000000242 -0.000000197 5 1 0.000000028 0.000000096 -0.000000110 6 7 -0.000000406 0.000000818 -0.000000407 7 7 -0.000000566 0.000000724 -0.000000242 8 7 -0.000000324 0.000000632 -0.000000306 9 7 0.000000192 -0.000000189 0.000000024 10 7 0.000000792 -0.000001073 0.000000362 11 6 -0.000000588 0.000000824 -0.000000303 12 6 -0.000000235 0.000000675 -0.000000416 13 6 -0.000000220 0.000000473 -0.000000249 14 6 -0.000000141 0.000000245 -0.000000127 15 6 -0.000000379 0.000000176 0.000000054 16 6 -0.000000381 0.000000200 0.000000084 17 6 -0.000000569 0.000000245 0.000000224 18 6 -0.000000775 0.000000187 0.000000340 19 6 -0.000000812 0.000000228 0.000000242 20 6 -0.000000588 0.000000213 0.000000160 21 6 -0.000000075 0.000000082 -0.000000020 22 6 0.000000137 -0.000000063 -0.000000017 23 6 0.000000556 -0.000000276 -0.000000134 24 6 0.000000420 -0.000000322 -0.000000027 25 6 0.000000498 -0.000000482 0.000000085 26 6 0.000000733 -0.000000580 0.000000003 27 6 0.000000812 -0.000000749 0.000000074 28 6 0.000000646 -0.000000780 0.000000237 29 6 0.000000416 -0.000000669 0.000000292 30 6 0.000000342 -0.000000519 0.000000209 31 6 0.000000713 -0.000000925 0.000000350 32 1 -0.000000768 0.000000930 -0.000000276 33 1 -0.000000052 0.000000619 -0.000000477 34 1 -0.000000239 0.000000205 -0.000000014 35 1 -0.000000911 0.000000166 0.000000458 36 1 -0.000000208 0.000000079 0.000000072 37 1 0.000000739 -0.000000332 -0.000000195 38 1 0.000000858 -0.000000535 -0.000000106 39 1 0.000000989 -0.000000812 0.000000039 40 1 0.000000287 -0.000000714 0.000000413 41 1 0.000000158 -0.000000446 0.000000270 42 1 -0.000000329 0.000000496 -0.000000198 43 1 -0.000000048 0.000000491 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001073 RMS 0.000000451 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 0.000000010 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 39 DE= -5.00D-12 DEPred=-5.09D-12 R= 9.83D-01 Trust test= 9.83D-01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00284 0.00555 0.00595 0.01077 Eigenvalues --- 0.01281 0.01391 0.01492 0.01568 0.01795 Eigenvalues --- 0.01830 0.01844 0.01924 0.02019 0.02057 Eigenvalues --- 0.02062 0.02100 0.02123 0.02129 0.02165 Eigenvalues --- 0.02169 0.02179 0.02196 0.02200 0.02278 Eigenvalues --- 0.02341 0.02388 0.02414 0.02460 0.02485 Eigenvalues --- 0.02559 0.03959 0.04629 0.05440 0.05519 Eigenvalues --- 0.05749 0.06378 0.06549 0.07309 0.07429 Eigenvalues --- 0.07966 0.08383 0.09229 0.12513 0.12783 Eigenvalues --- 0.15121 0.15566 0.15778 0.15871 0.15984 Eigenvalues --- 0.15999 0.16004 0.16007 0.16031 0.16156 Eigenvalues --- 0.16176 0.16477 0.19166 0.21146 0.22014 Eigenvalues --- 0.22874 0.23085 0.23340 0.23558 0.23837 Eigenvalues --- 0.23977 0.24601 0.24772 0.24825 0.24896 Eigenvalues --- 0.25024 0.25358 0.25764 0.25941 0.26065 Eigenvalues --- 0.27058 0.29964 0.32382 0.33887 0.34382 Eigenvalues --- 0.34411 0.34901 0.35057 0.35259 0.35299 Eigenvalues --- 0.35317 0.35384 0.35439 0.35553 0.35737 Eigenvalues --- 0.35939 0.36071 0.36451 0.37096 0.39972 Eigenvalues --- 0.40730 0.41573 0.41756 0.41926 0.42357 Eigenvalues --- 0.43176 0.43916 0.44790 0.44871 0.45413 Eigenvalues --- 0.45829 0.46439 0.46616 0.46885 0.48524 Eigenvalues --- 0.48823 0.51449 0.52220 0.52377 0.52903 Eigenvalues --- 0.53546 0.54047 0.54474 0.56489 0.57472 Eigenvalues --- 0.60087 0.67053 1.26208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.53549203D-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: 0.63737 0.36263 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 0.00000 -0.00000 -0.00000 -0.00000 3.36026 R2 3.19022 -0.00000 -0.00000 -0.00000 -0.00000 3.19022 R3 2.54815 0.00000 -0.00000 -0.00000 -0.00000 2.54815 R4 2.59229 0.00000 0.00000 0.00000 0.00000 2.59229 R5 1.82725 0.00000 0.00000 0.00000 0.00000 1.82725 R6 2.66714 -0.00000 -0.00000 -0.00000 -0.00000 2.66714 R7 2.56903 -0.00000 -0.00000 -0.00000 -0.00000 2.56903 R8 2.49446 -0.00000 0.00000 -0.00000 0.00000 2.49446 R9 2.55396 0.00000 -0.00000 0.00000 0.00000 2.55396 R10 2.49478 -0.00000 0.00000 0.00000 0.00000 2.49478 R11 2.54482 0.00000 0.00000 0.00000 0.00000 2.54482 R12 2.71851 0.00000 -0.00000 0.00000 0.00000 2.71851 R13 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R14 2.53129 0.00000 0.00000 -0.00000 0.00000 2.53129 R15 2.19747 -0.00000 -0.00000 -0.00000 -0.00000 2.19747 R16 2.04359 0.00000 0.00000 -0.00000 0.00000 2.04359 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92698 -0.00000 -0.00000 -0.00000 -0.00000 2.92698 R19 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95376 -0.00000 0.00000 -0.00000 0.00000 2.95376 R22 2.78763 0.00000 -0.00000 0.00000 0.00000 2.78763 R23 2.64032 -0.00000 -0.00000 -0.00000 -0.00000 2.64032 R24 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R25 2.62436 -0.00000 -0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R27 2.64345 -0.00000 -0.00000 -0.00000 -0.00000 2.64345 R28 2.61070 -0.00000 -0.00000 -0.00000 -0.00000 2.61070 R29 2.06004 -0.00000 -0.00000 -0.00000 -0.00000 2.06004 R30 2.58507 0.00000 0.00000 0.00000 0.00000 2.58507 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R33 2.65045 0.00000 0.00000 -0.00000 0.00000 2.65045 R34 2.04501 -0.00000 -0.00000 -0.00000 -0.00000 2.04501 R35 2.77691 0.00000 0.00000 0.00000 0.00000 2.77691 R36 2.64939 0.00000 0.00000 -0.00000 0.00000 2.64939 R37 2.65089 0.00000 0.00000 0.00000 0.00000 2.65089 R38 2.62051 0.00000 -0.00000 0.00000 -0.00000 2.62051 R39 2.05043 -0.00000 -0.00000 -0.00000 -0.00000 2.05043 R40 2.64911 0.00000 0.00000 0.00000 0.00000 2.64911 R41 2.05017 0.00000 -0.00000 0.00000 0.00000 2.05017 R42 2.65033 0.00000 -0.00000 0.00000 0.00000 2.65033 R43 2.70204 0.00000 0.00000 0.00000 0.00000 2.70204 R44 2.61881 0.00000 -0.00000 0.00000 0.00000 2.61881 R45 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R46 2.04968 0.00000 -0.00000 -0.00000 -0.00000 2.04968 A1 1.55103 0.00000 0.00000 -0.00000 0.00000 1.55103 A2 1.90083 0.00000 0.00000 0.00000 0.00000 1.90083 A3 1.78705 0.00000 0.00000 0.00000 0.00000 1.78705 A4 1.78447 -0.00000 -0.00000 0.00000 0.00000 1.78447 A5 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A6 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A7 2.24911 0.00000 -0.00000 -0.00000 -0.00000 2.24911 A8 1.95611 -0.00000 0.00000 -0.00000 0.00000 1.95611 A9 2.01136 0.00000 -0.00000 -0.00000 -0.00000 2.01136 A10 2.15077 0.00000 0.00000 0.00000 0.00000 2.15077 A11 2.12102 -0.00000 -0.00000 -0.00000 -0.00000 2.12102 A12 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A13 2.21936 -0.00000 -0.00000 -0.00000 -0.00000 2.21936 A14 2.13876 0.00000 0.00000 0.00000 0.00000 2.13876 A15 1.93081 0.00000 -0.00000 -0.00000 -0.00000 1.93081 A16 1.88049 -0.00000 0.00000 0.00000 0.00000 1.88049 A17 1.91743 -0.00000 -0.00000 0.00000 -0.00000 1.91743 A18 1.92854 -0.00000 0.00000 -0.00000 0.00000 1.92854 A19 1.88931 0.00000 0.00000 -0.00000 -0.00000 1.88931 A20 1.91747 0.00000 -0.00000 0.00000 0.00000 1.91747 A21 1.82851 0.00000 0.00000 0.00000 0.00000 1.82851 A22 1.95349 -0.00000 -0.00000 0.00000 -0.00000 1.95349 A23 1.96026 0.00000 0.00000 0.00000 0.00000 1.96026 A24 1.90570 0.00000 0.00000 0.00000 0.00000 1.90570 A25 1.94711 -0.00000 0.00000 -0.00000 0.00000 1.94711 A26 1.86949 0.00000 -0.00000 -0.00000 -0.00000 1.86949 A27 2.08515 -0.00000 -0.00000 0.00000 -0.00000 2.08515 A28 2.12375 0.00000 0.00000 0.00000 0.00000 2.12375 A29 2.06941 -0.00000 -0.00000 -0.00000 -0.00000 2.06941 A30 2.07560 0.00000 -0.00000 -0.00000 -0.00000 2.07560 A31 2.13280 0.00000 0.00000 0.00000 0.00000 2.13280 A32 2.07284 -0.00000 -0.00000 0.00000 -0.00000 2.07284 A33 2.06716 -0.00000 -0.00000 -0.00000 -0.00000 2.06716 A34 2.09113 -0.00000 -0.00000 -0.00000 -0.00000 2.09113 A35 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A36 2.06820 0.00000 -0.00000 0.00000 0.00000 2.06820 A37 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A38 2.14658 -0.00000 -0.00000 -0.00000 -0.00000 2.14658 A39 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A40 2.05565 0.00000 0.00000 -0.00000 0.00000 2.05565 A41 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A42 2.12842 -0.00000 -0.00000 0.00000 0.00000 2.12842 A43 2.22259 0.00000 0.00000 0.00000 0.00000 2.22259 A44 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 -0.00000 0.00000 -0.00000 -0.00000 2.01299 A46 1.96756 0.00000 -0.00000 0.00000 -0.00000 1.96756 A47 2.19511 0.00000 0.00000 0.00000 0.00000 2.19511 A48 2.11912 -0.00000 0.00000 -0.00000 0.00000 2.11912 A49 1.95000 -0.00000 0.00000 -0.00000 0.00000 1.95000 A50 2.10202 0.00000 -0.00000 -0.00000 -0.00000 2.10202 A51 2.23104 0.00000 0.00000 0.00000 0.00000 2.23104 A52 2.00000 0.00000 -0.00000 0.00000 -0.00000 2.00000 A53 2.09664 -0.00000 -0.00000 -0.00000 -0.00000 2.09664 A54 2.18645 -0.00000 0.00000 -0.00000 0.00000 2.18645 A55 2.12165 -0.00000 0.00000 -0.00000 0.00000 2.12165 A56 2.07935 -0.00000 -0.00000 0.00000 -0.00000 2.07935 A57 2.08218 0.00000 -0.00000 -0.00000 -0.00000 2.08218 A58 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A59 2.10718 -0.00000 0.00000 -0.00000 0.00000 2.10718 A60 2.07160 -0.00000 -0.00000 -0.00000 -0.00000 2.07160 A61 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A62 2.10190 0.00000 -0.00000 0.00000 -0.00000 2.10190 A63 2.09325 -0.00000 -0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A65 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A66 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A67 2.08745 -0.00000 0.00000 0.00000 0.00000 2.08745 A68 2.09291 -0.00000 0.00000 -0.00000 0.00000 2.09291 A69 2.10282 0.00000 -0.00000 0.00000 -0.00000 2.10282 A70 2.10506 0.00000 0.00000 0.00000 0.00000 2.10506 A71 2.07833 -0.00000 -0.00000 -0.00000 -0.00000 2.07833 A72 2.09979 -0.00000 -0.00000 -0.00000 -0.00000 2.09979 A73 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 A74 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D1 -0.00726 0.00000 0.00000 0.00000 0.00000 -0.00726 D2 3.07784 0.00000 0.00000 0.00000 0.00000 3.07784 D3 0.00029 -0.00000 0.00000 -0.00000 0.00000 0.00029 D4 3.12662 -0.00000 0.00000 0.00000 0.00000 3.12662 D5 -2.87952 -0.00000 0.00000 0.00000 0.00000 -2.87952 D6 -0.81658 0.00000 0.00000 0.00000 0.00000 -0.81658 D7 1.28720 0.00000 0.00000 0.00000 0.00000 1.28720 D8 0.00370 -0.00000 -0.00000 -0.00000 -0.00000 0.00370 D9 3.13641 0.00000 -0.00000 0.00000 0.00000 3.13641 D10 -0.01131 0.00000 0.00000 0.00000 0.00000 -0.01131 D11 3.12981 0.00000 0.00000 -0.00000 0.00000 3.12981 D12 -0.01206 -0.00000 -0.00000 -0.00000 -0.00000 -0.01206 D13 -3.02690 -0.00000 -0.00000 0.00000 -0.00000 -3.02690 D14 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D15 -3.12772 -0.00000 0.00000 -0.00000 -0.00000 -3.12772 D16 0.01550 0.00000 0.00000 -0.00000 0.00000 0.01550 D17 -3.12565 -0.00000 -0.00000 0.00000 0.00000 -3.12565 D18 3.01723 0.00000 0.00000 -0.00000 -0.00000 3.01723 D19 -0.12391 -0.00000 0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 -0.00000 -0.00000 0.00000 -0.00000 1.75012 D21 -0.35969 -0.00000 -0.00000 0.00000 -0.00000 -0.35969 D22 -2.44819 -0.00000 -0.00000 0.00000 -0.00000 -2.44819 D23 -1.23814 -0.00000 -0.00000 0.00000 -0.00000 -1.23814 D24 2.93524 -0.00000 -0.00000 0.00000 -0.00000 2.93524 D25 0.84674 -0.00000 -0.00000 0.00000 -0.00000 0.84674 D26 0.01244 -0.00000 -0.00000 -0.00000 -0.00000 0.01244 D27 -3.07544 -0.00000 -0.00000 -0.00000 -0.00000 -3.07544 D28 -0.01246 0.00000 0.00000 -0.00000 0.00000 -0.01246 D29 -3.14044 0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D30 1.20773 0.00000 -0.00000 0.00000 -0.00000 1.20773 D31 -0.88738 0.00000 -0.00000 -0.00000 -0.00000 -0.88738 D32 -2.95035 -0.00000 -0.00000 0.00000 -0.00000 -2.95035 D33 -2.99444 -0.00000 -0.00000 -0.00000 -0.00000 -2.99444 D34 1.19364 0.00000 -0.00000 -0.00000 -0.00000 1.19364 D35 -0.86933 -0.00000 -0.00000 -0.00000 -0.00000 -0.86933 D36 -0.89401 -0.00000 -0.00000 0.00000 -0.00000 -0.89401 D37 -2.98913 0.00000 -0.00000 -0.00000 -0.00000 -2.98913 D38 1.23109 -0.00000 -0.00000 0.00000 -0.00000 1.23109 D39 -0.08429 -0.00000 0.00000 -0.00000 -0.00000 -0.08429 D40 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D41 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 D42 -1.10205 -0.00000 0.00000 -0.00000 -0.00000 -1.10205 D43 -2.24009 -0.00000 0.00000 -0.00000 -0.00000 -2.24009 D44 1.00894 -0.00000 0.00000 -0.00000 -0.00000 1.00894 D45 0.13404 -0.00000 -0.00000 -0.00000 -0.00000 0.13404 D46 -3.00955 -0.00000 -0.00000 -0.00000 -0.00000 -3.00955 D47 -1.91296 -0.00000 -0.00000 -0.00000 -0.00000 -1.91297 D48 1.22663 -0.00000 -0.00000 -0.00000 -0.00000 1.22663 D49 2.28567 -0.00000 -0.00000 -0.00000 -0.00000 2.28567 D50 -0.85792 -0.00000 -0.00000 -0.00000 -0.00000 -0.85792 D51 -3.06400 -0.00000 -0.00000 0.00000 -0.00000 -3.06400 D52 0.00990 -0.00000 -0.00000 -0.00000 -0.00000 0.00990 D53 -0.02649 -0.00000 -0.00000 -0.00000 -0.00000 -0.02649 D54 3.04741 -0.00000 -0.00000 -0.00000 -0.00000 3.04741 D55 0.02297 0.00000 0.00000 0.00000 0.00000 0.02297 D56 3.11062 0.00000 0.00000 -0.00000 0.00000 3.11062 D57 -3.01212 -0.00000 0.00000 0.00000 0.00000 -3.01212 D58 0.07553 -0.00000 0.00000 0.00000 0.00000 0.07553 D59 3.13736 0.00000 -0.00000 0.00000 0.00000 3.13736 D60 -0.05393 -0.00000 -0.00000 -0.00000 -0.00000 -0.05393 D61 0.06111 0.00000 0.00000 0.00000 0.00000 0.06111 D62 -3.13018 -0.00000 0.00000 0.00000 0.00000 -3.13018 D63 -3.10520 0.00000 0.00000 -0.00000 0.00000 -3.10520 D64 0.08696 -0.00000 0.00000 -0.00000 -0.00000 0.08696 D65 0.08676 0.00000 0.00000 0.00000 0.00000 0.08676 D66 -3.00426 0.00000 0.00000 0.00000 0.00000 -3.00426 D67 -0.03786 -0.00000 -0.00000 -0.00000 -0.00000 -0.03786 D68 3.05071 0.00000 -0.00000 0.00000 -0.00000 3.05071 D69 3.04352 0.00000 -0.00000 -0.00000 -0.00000 3.04351 D70 -0.04286 0.00000 -0.00000 0.00000 -0.00000 -0.04286 D71 0.06879 -0.00000 -0.00000 0.00000 -0.00000 0.06879 D72 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D73 -3.07084 -0.00000 -0.00000 -0.00000 -0.00000 -3.07084 D74 0.00968 -0.00000 0.00000 -0.00000 0.00000 0.00968 D75 0.00682 0.00000 -0.00000 0.00000 -0.00000 0.00682 D76 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D77 -3.11810 -0.00000 -0.00000 -0.00000 -0.00000 -3.11810 D78 0.00907 -0.00000 -0.00000 0.00000 -0.00000 0.00907 D79 -2.99513 -0.00000 -0.00001 0.00000 -0.00001 -2.99514 D80 0.14414 -0.00000 -0.00001 0.00000 -0.00001 0.14413 D81 0.16162 -0.00000 -0.00001 0.00000 -0.00001 0.16161 D82 -2.98229 -0.00000 -0.00001 -0.00000 -0.00001 -2.98230 D83 -3.13921 0.00000 -0.00000 -0.00000 -0.00000 -3.13921 D84 0.01442 -0.00000 -0.00000 -0.00000 -0.00000 0.01442 D85 0.00471 0.00000 -0.00000 -0.00000 -0.00000 0.00471 D86 -3.12485 -0.00000 -0.00000 -0.00000 -0.00000 -3.12485 D87 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D88 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D89 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D90 3.13911 -0.00000 0.00000 -0.00000 0.00000 3.13911 D91 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D92 -3.13927 -0.00000 -0.00000 -0.00000 -0.00000 -3.13927 D93 3.12799 -0.00000 0.00000 0.00000 0.00000 3.12799 D94 -0.00948 0.00000 0.00000 -0.00000 0.00000 -0.00948 D95 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D96 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D97 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D98 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00367 D99 0.00179 0.00000 -0.00000 -0.00000 -0.00000 0.00179 D100 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D101 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D102 -0.00168 0.00000 0.00000 -0.00000 0.00000 -0.00168 D103 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D104 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.13886 -0.00000 -0.00000 -0.00000 -0.00000 -3.13887 D106 0.00080 0.00000 -0.00000 0.00000 -0.00000 0.00080 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=-1.078222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183371 5.330482 7.762775 2 9 0 -0.085433 7.402333 1.271807 3 9 0 2.977823 10.137395 4.855359 4 8 0 2.686748 5.905089 5.076836 5 1 0 1.737204 5.731751 5.019503 6 7 0 4.841348 6.199036 1.554288 7 7 0 4.816785 8.211942 2.588410 8 7 0 4.679061 7.212147 3.487292 9 7 0 1.868454 7.711925 8.779726 10 7 0 -0.065140 9.160819 15.984449 11 6 0 4.913714 7.552480 1.448850 12 6 0 4.684521 6.024111 2.853226 13 6 0 4.398430 7.496471 4.869282 14 6 0 2.892467 7.298139 5.172279 15 6 0 2.048350 8.086321 4.118995 16 6 0 1.300382 7.382523 3.171699 17 6 0 0.629441 8.091649 2.183970 18 6 0 0.632483 9.490155 2.152829 19 6 0 1.408777 10.168297 3.072663 20 6 0 2.117875 9.476112 4.015727 21 6 0 2.532537 7.827718 6.501215 22 6 0 2.184412 7.103450 7.626807 23 6 0 1.763771 5.489007 9.390291 24 6 0 1.641517 6.834696 9.766253 25 6 0 1.279410 7.311334 11.108288 26 6 0 1.204794 6.437421 12.202045 27 6 0 0.858255 6.909007 13.459219 28 6 0 0.582614 8.272000 13.636563 29 6 0 0.658009 9.155935 12.550305 30 6 0 1.004907 8.673827 11.298221 31 6 0 0.225459 8.762347 14.931361 32 1 0 5.049365 8.067152 0.507476 33 1 0 4.572549 5.086232 3.376124 34 1 0 1.275533 6.299614 3.144241 35 1 0 -0.014655 9.994931 1.435341 36 1 0 2.538635 8.905148 6.626077 37 1 0 1.608848 4.611582 10.004472 38 1 0 1.427465 5.381979 12.084692 39 1 0 0.803291 6.231104 14.304464 40 1 0 0.443647 10.209805 12.694346 41 1 0 1.065964 9.347118 10.450042 42 1 0 4.693558 8.525386 5.062597 43 1 0 4.968452 6.820031 5.510597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181414 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808136 4.489774 4.579932 0.966937 0.000000 6 N 6.809152 5.079458 5.466303 4.139692 4.675658 7 N 6.481646 5.140102 3.496885 4.006357 4.641700 8 N 5.296120 5.257847 3.650055 2.864326 3.632322 9 N 2.608569 7.764173 4.744919 4.200674 4.251775 10 N 9.344689 14.817373 11.578859 11.711050 11.629144 11 C 7.228950 5.004534 4.694014 4.564599 5.114180 12 C 5.553427 5.210839 4.882669 2.991606 3.669456 13 C 4.239139 5.749411 2.998799 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570560 3.623169 2.369189 2.466330 2.540025 16 C 5.105734 2.351695 3.638384 2.781073 2.515996 17 C 6.415747 1.348422 4.103206 4.169200 3.851818 18 C 7.153994 2.377100 3.636373 5.061869 4.854259 19 C 6.782448 3.623024 2.375051 4.881072 4.856026 20 C 5.588462 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863568 2.870841 2.397736 2.687211 22 C 1.778174 6.754817 4.185122 2.861951 2.979864 23 C 1.688194 8.543428 6.606591 4.430677 4.377604 24 C 2.563238 8.686783 6.067159 4.893599 4.874144 25 C 3.991662 9.931135 7.068971 6.351105 6.306977 26 C 4.678679 11.048341 8.414703 7.297134 7.236735 27 C 6.057817 12.233844 9.430879 8.638032 8.566639 28 C 6.761385 12.413292 9.291193 9.126805 9.057575 29 C 6.315161 11.438197 8.096728 8.398603 8.342822 30 C 5.006606 10.165359 6.895281 7.014280 6.972400 31 C 8.185336 13.730612 10.535278 10.551470 10.474483 32 H 8.266961 5.233768 5.242258 5.579921 6.064890 33 H 5.001054 5.611530 5.499594 2.668182 3.340145 34 H 4.805647 2.564026 4.533683 2.425304 2.013011 35 H 8.162403 2.598715 4.546619 6.106134 5.838658 36 H 3.767829 6.149178 2.201536 3.379710 3.646069 37 H 2.423241 9.322999 7.676071 5.207362 5.110887 38 H 4.387825 11.103566 8.790953 7.139292 7.080620 39 H 6.746067 13.115325 10.453386 9.423524 9.345162 40 H 7.152260 11.774389 8.238750 9.032638 8.979391 41 H 4.960177 9.452402 5.964916 6.583756 6.558368 42 H 4.878464 6.202426 2.363317 3.300522 4.067712 43 H 3.879142 6.621795 3.923881 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958259 6.875687 6.013248 0.000000 10 N 15.526601 14.289417 13.508653 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448605 12 C 1.320012 2.207765 1.346662 6.775128 14.311787 13 C 3.587297 2.426787 1.438573 4.662486 12.092992 14 C 4.253942 3.348793 2.457335 3.772731 11.363100 15 C 4.235611 3.165865 2.843215 4.679204 12.100017 16 C 4.068796 3.659679 3.397661 5.646342 13.007442 17 C 4.660327 4.208549 4.344145 6.721856 13.859250 18 C 5.376269 4.396810 4.831657 6.971764 13.853118 19 C 5.462879 3.959336 4.427810 6.230220 13.034634 20 C 4.920896 3.304462 3.458968 5.086281 12.170262 21 C 5.696955 4.547027 3.751030 2.376137 9.922541 22 C 6.689751 5.791683 4.834323 1.341378 8.896260 23 C 8.448583 7.937308 6.805404 2.307621 7.765955 24 C 8.836252 7.968724 6.985306 1.339503 6.854888 25 C 10.256877 9.268896 8.345481 2.435086 5.385663 26 C 11.254158 10.421966 9.413695 3.711748 4.830757 27 C 12.573642 11.642255 10.683155 4.854157 3.507150 28 C 12.977495 11.831885 10.995994 5.055288 2.592712 29 C 12.130786 10.836323 10.103732 4.215164 3.509461 30 C 10.760441 9.518642 8.754801 2.830863 4.831449 31 C 14.381344 13.180730 12.377577 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869864 16.336798 33 H 2.151667 3.232678 2.131482 6.588271 14.038529 34 H 3.905523 4.062808 3.540396 5.839937 13.223269 35 H 6.164717 5.277445 5.829697 7.918220 14.573086 36 H 6.192622 4.687564 4.159285 2.551691 9.717209 37 H 9.185569 8.845983 7.659163 3.343580 7.697917 38 H 11.100072 10.472610 9.372176 4.067668 5.631661 39 H 13.374375 12.541841 11.532357 5.818086 3.487084 40 H 12.630397 11.191324 10.568564 4.857337 3.490561 41 H 10.163581 8.784221 8.129727 2.471396 5.651882 42 H 4.212123 2.497005 2.050950 4.739196 11.930458 43 H 4.006765 3.240308 2.081169 4.592676 11.854026 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195718 1.548893 0.000000 15 C 3.952843 3.578306 2.536480 1.563065 0.000000 16 C 4.006653 3.660479 3.534497 2.558158 1.397196 17 C 4.380194 4.600684 4.665878 3.831571 2.399511 18 C 4.751748 5.378013 5.053341 4.362286 2.800221 19 C 4.665175 5.287053 4.393691 3.853250 2.416297 20 C 4.255107 4.455939 3.138226 2.584796 1.395355 21 C 5.592151 4.603461 2.500897 1.475152 2.444644 22 C 6.768891 5.495689 3.558130 2.562021 3.645449 23 C 8.789002 7.179856 5.604540 4.726366 5.883331 24 C 8.966699 7.596504 5.658520 4.783749 5.798587 25 C 10.323326 9.022071 6.977661 6.151286 7.074044 26 C 11.429377 9.983974 8.067857 7.280568 8.292536 27 C 12.692903 11.309751 9.309403 8.541828 9.489057 28 C 12.954401 11.754106 9.593077 8.827680 9.631561 29 C 11.996850 10.956937 8.703028 7.929658 8.611859 30 C 10.655811 9.585327 7.364334 6.556109 7.278408 31 C 14.325558 13.162922 10.966383 10.222353 10.985773 32 H 1.081421 3.132039 4.446880 5.196535 4.695691 33 H 3.148517 1.079619 2.840615 3.307776 3.990485 34 H 4.204806 3.432462 3.763073 2.779292 2.177088 35 H 5.500416 6.313483 6.124506 5.448738 3.885972 36 H 5.854434 5.209569 2.920537 2.195724 2.682595 37 H 9.631703 7.911721 6.517248 5.675857 6.848782 38 H 11.401147 9.810236 8.084544 7.321158 8.435123 39 H 13.561284 12.092876 10.175895 9.428680 10.427645 40 H 12.389676 11.504464 9.177915 8.429473 8.978915 41 H 9.952254 9.046985 6.758336 5.948883 6.529690 42 H 3.748891 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788499 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577999 4.725467 5.028157 4.300712 3.011112 22 C 4.550536 5.746212 6.170031 5.543927 4.321325 23 C 6.516979 7.745419 8.346847 7.869829 6.701368 24 C 6.626057 7.752113 8.126121 7.481392 6.346066 25 C 7.936935 8.981916 9.239374 8.529376 7.462822 26 C 9.080170 10.170021 10.518244 9.864414 8.779701 27 C 10.307898 11.339412 11.599473 10.899845 9.866926 28 C 10.527095 11.454109 11.548270 10.764501 9.816690 29 C 9.566393 10.420866 10.402878 9.561080 8.664453 30 C 8.233779 9.140540 9.189303 8.369968 7.410606 31 C 11.889029 12.771414 12.805712 12.000236 11.101430 32 H 4.649911 4.727256 4.923511 4.924314 4.783996 33 H 4.002726 5.099202 6.034493 5.994074 5.070065 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972956 4.902970 4.897509 3.936861 2.704989 37 H 7.379705 8.615704 9.295271 8.886343 7.732258 38 H 9.135632 10.295798 10.777338 10.204208 9.074513 39 H 11.203183 12.263696 12.582242 11.917276 10.868133 40 H 9.970372 10.723298 10.567740 9.670056 8.869035 41 H 7.542470 8.372258 8.309760 7.430853 6.521010 42 H 4.049107 4.999167 5.088208 4.177174 2.938360 43 H 4.386522 5.613419 6.099573 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527107 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550881 1.469476 0.000000 26 C 6.016252 4.726102 3.019587 2.506319 1.401997 27 C 7.215336 5.984441 4.403696 3.775847 2.422007 28 C 7.410316 6.328383 5.212582 4.262208 2.792952 29 C 6.470666 5.548282 4.965357 3.755847 2.422418 30 C 5.104980 4.163724 3.789348 2.476813 1.402789 31 C 8.789966 7.742476 6.616994 5.692046 4.222811 32 H 6.505125 7.734439 9.815618 9.942702 11.276569 33 H 4.630722 5.276426 6.649937 7.244434 8.693802 34 H 3.896721 4.643879 6.317325 6.653668 8.028052 35 H 6.070262 7.178496 9.313827 9.062786 10.121373 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082171 2.236079 2.935234 38 H 6.195002 4.838303 2.717417 2.744333 2.167417 39 H 8.150470 6.874560 5.061850 4.654278 3.407217 40 H 6.956485 6.193517 5.911468 4.626011 3.408111 41 H 4.478018 3.775662 4.061407 2.666663 2.150177 42 H 2.688191 3.859130 6.044186 5.856429 7.048454 43 H 2.816103 3.508497 5.205154 5.401789 6.721946 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793925 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417716 13.662150 13.869634 12.864649 11.539751 33 H 9.542765 10.898959 11.460598 10.772730 9.399922 34 H 9.059128 10.341385 10.698563 9.849566 8.496911 35 H 11.404597 12.444217 12.336735 11.166862 10.003060 36 H 6.241813 7.314376 7.305739 6.220622 4.922881 37 H 2.885528 4.216258 5.257747 5.294951 4.305853 38 H 1.085040 2.131933 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413533 2.159208 1.085053 2.150211 41 H 3.399283 3.878489 3.397562 2.148042 1.084645 42 H 8.216008 9.371526 9.511938 8.529303 7.246460 43 H 7.686806 8.948868 9.347466 8.578687 7.255539 31 32 33 34 35 31 C 0.000000 32 H 15.225038 0.000000 33 H 12.881557 4.164418 0.000000 34 H 12.087344 4.931382 3.520849 0.000000 35 H 13.554315 5.497414 6.993168 4.270866 0.000000 36 H 8.622582 6.666579 5.411388 4.528511 5.886480 37 H 6.589146 10.675722 7.276250 7.072716 10.249205 38 H 4.579871 12.424180 9.263810 8.988704 11.694773 39 H 2.670969 14.551875 11.616654 11.170419 13.433158 40 H 2.673383 13.203158 11.407370 10.353073 11.270377 41 H 4.596806 10.787048 8.971711 7.918707 9.102320 42 H 10.835707 4.591917 3.832312 4.507443 6.122403 43 H 10.724708 5.156847 2.778267 4.416800 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591199 2.225698 0.000000 39 H 8.313817 4.664944 2.457233 0.000000 40 H 6.550954 6.319274 4.964623 4.307190 0.000000 41 H 4.121505 4.787332 4.304078 4.963376 2.483628 42 H 2.689308 7.018220 8.358121 10.286399 8.896213 43 H 3.390578 6.029850 7.604296 9.748205 9.141700 41 42 43 41 H 0.000000 42 H 6.546697 0.000000 43 H 6.783340 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396539 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4997791814 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4549802430 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1760. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1969 1893. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2869 2046. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 A.U. after 2 cycles NFock= 2 Conv=0.69D-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 0.000000374 -0.000000047 -0.000000114 2 9 -0.000000609 0.000000149 0.000000204 3 9 -0.000000472 0.000000375 0.000000227 4 8 0.000000002 0.000000243 -0.000000193 5 1 0.000000051 0.000000088 -0.000000118 6 7 -0.000000405 0.000000802 -0.000000410 7 7 -0.000000551 0.000000710 -0.000000236 8 7 -0.000000324 0.000000636 -0.000000313 9 7 0.000000218 -0.000000251 -0.000000046 10 7 0.000000788 -0.000001069 0.000000376 11 6 -0.000000594 0.000000837 -0.000000295 12 6 -0.000000237 0.000000681 -0.000000414 13 6 -0.000000226 0.000000479 -0.000000235 14 6 -0.000000179 0.000000322 -0.000000050 15 6 -0.000000351 0.000000035 0.000000085 16 6 -0.000000346 0.000000245 0.000000112 17 6 -0.000000576 0.000000223 0.000000248 18 6 -0.000000863 -0.000000005 0.000000242 19 6 -0.000000811 0.000000690 0.000000211 20 6 -0.000000587 -0.000000046 0.000000188 21 6 -0.000000096 0.000000031 0.000000027 22 6 0.000000146 0.000000015 -0.000000034 23 6 0.000000574 -0.000000309 -0.000000208 24 6 0.000000432 -0.000000275 -0.000000087 25 6 0.000000493 -0.000000489 0.000000111 26 6 0.000000734 -0.000000600 0.000000051 27 6 0.000000794 -0.000000626 0.000000099 28 6 0.000000627 -0.000000760 0.000000308 29 6 0.000000396 -0.000000738 0.000000394 30 6 0.000000324 -0.000000477 0.000000224 31 6 0.000000770 -0.000001001 0.000000147 32 1 -0.000000766 0.000000931 -0.000000282 33 1 -0.000000053 0.000000624 -0.000000480 34 1 -0.000000244 0.000000217 -0.000000012 35 1 -0.000000911 0.000000187 0.000000448 36 1 -0.000000205 0.000000028 0.000000065 37 1 0.000000742 -0.000000311 -0.000000202 38 1 0.000000875 -0.000000527 -0.000000109 39 1 0.000001010 -0.000000804 0.000000012 40 1 0.000000280 -0.000000738 0.000000391 41 1 0.000000145 -0.000000453 0.000000260 42 1 -0.000000324 0.000000476 -0.000000207 43 1 -0.000000047 0.000000501 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001069 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000041 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 40 DE= -5.00D-12 DEPred=-1.08D-12 R= 4.64D+00 Trust test= 4.64D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00024 0.00258 0.00560 0.00641 0.01092 Eigenvalues --- 0.01276 0.01381 0.01485 0.01567 0.01796 Eigenvalues --- 0.01829 0.01837 0.01921 0.02020 0.02059 Eigenvalues --- 0.02062 0.02123 0.02128 0.02134 0.02165 Eigenvalues --- 0.02170 0.02179 0.02196 0.02201 0.02279 Eigenvalues --- 0.02332 0.02386 0.02417 0.02459 0.02488 Eigenvalues --- 0.02563 0.03961 0.04631 0.05451 0.05528 Eigenvalues --- 0.05770 0.06372 0.06563 0.07306 0.07614 Eigenvalues --- 0.07959 0.08383 0.09218 0.12591 0.12749 Eigenvalues --- 0.15170 0.15637 0.15814 0.15879 0.15986 Eigenvalues --- 0.16001 0.16005 0.16014 0.16032 0.16165 Eigenvalues --- 0.16197 0.16486 0.19326 0.21321 0.22017 Eigenvalues --- 0.22893 0.23081 0.23335 0.23618 0.23857 Eigenvalues --- 0.23985 0.24605 0.24772 0.24819 0.24896 Eigenvalues --- 0.25028 0.25380 0.25806 0.25957 0.26160 Eigenvalues --- 0.27122 0.30016 0.32538 0.33897 0.34385 Eigenvalues --- 0.34431 0.34900 0.35057 0.35265 0.35300 Eigenvalues --- 0.35318 0.35383 0.35474 0.35550 0.35737 Eigenvalues --- 0.35939 0.36078 0.36403 0.37040 0.40308 Eigenvalues --- 0.40681 0.41577 0.41849 0.42232 0.42365 Eigenvalues --- 0.43303 0.43946 0.44781 0.44853 0.45438 Eigenvalues --- 0.45828 0.46431 0.46607 0.46901 0.48605 Eigenvalues --- 0.48827 0.51556 0.52230 0.52511 0.53010 Eigenvalues --- 0.53527 0.54067 0.54533 0.56506 0.58124 Eigenvalues --- 0.60082 0.67209 1.26259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.43942263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36614 0.63386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 -0.00000 0.00000 -0.00000 -0.00000 3.36026 R2 3.19022 -0.00000 0.00000 -0.00000 -0.00000 3.19022 R3 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R4 2.59229 0.00000 -0.00000 0.00000 0.00000 2.59229 R5 1.82725 -0.00000 -0.00000 0.00000 -0.00000 1.82725 R6 2.66714 -0.00000 0.00000 -0.00000 0.00000 2.66714 R7 2.56903 0.00000 0.00000 -0.00000 0.00000 2.56903 R8 2.49446 -0.00000 -0.00000 0.00000 0.00000 2.49446 R9 2.55396 -0.00000 -0.00000 -0.00000 -0.00000 2.55396 R10 2.49478 -0.00000 -0.00000 0.00000 0.00000 2.49478 R11 2.54482 0.00000 -0.00000 0.00000 -0.00000 2.54482 R12 2.71851 0.00000 -0.00000 0.00000 0.00000 2.71851 R13 2.53484 -0.00000 0.00000 -0.00000 0.00000 2.53484 R14 2.53129 -0.00000 -0.00000 -0.00000 -0.00000 2.53129 R15 2.19747 -0.00000 0.00000 -0.00000 -0.00000 2.19747 R16 2.04359 0.00000 -0.00000 0.00000 0.00000 2.04359 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92698 0.00000 0.00000 0.00000 0.00000 2.92698 R19 2.05549 -0.00000 -0.00000 -0.00000 -0.00000 2.05549 R20 2.06472 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 R21 2.95376 -0.00000 -0.00000 -0.00000 -0.00000 2.95376 R22 2.78763 -0.00000 -0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R24 2.63684 0.00000 -0.00000 0.00000 0.00000 2.63684 R25 2.62436 0.00000 0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R27 2.64345 0.00000 0.00000 -0.00000 -0.00000 2.64345 R28 2.61070 0.00000 0.00000 0.00000 0.00000 2.61070 R29 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R30 2.58507 0.00000 -0.00000 0.00000 0.00000 2.58507 R31 2.61351 -0.00000 -0.00000 -0.00000 -0.00000 2.61351 R32 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R33 2.65045 0.00000 -0.00000 0.00000 0.00000 2.65045 R34 2.04501 -0.00000 0.00000 -0.00000 -0.00000 2.04501 R35 2.77691 0.00000 -0.00000 0.00000 0.00000 2.77691 R36 2.64939 0.00000 -0.00000 0.00000 -0.00000 2.64939 R37 2.65089 0.00000 -0.00000 0.00000 0.00000 2.65089 R38 2.62051 -0.00000 0.00000 -0.00000 0.00000 2.62051 R39 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.64911 -0.00000 -0.00000 -0.00000 -0.00000 2.64911 R41 2.05017 -0.00000 -0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 -0.00000 -0.00000 -0.00000 -0.00000 2.65033 R43 2.70204 -0.00000 -0.00000 -0.00000 -0.00000 2.70204 R44 2.61881 -0.00000 -0.00000 0.00000 0.00000 2.61881 R45 2.05045 -0.00000 -0.00000 -0.00000 -0.00000 2.05045 R46 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 A1 1.55103 -0.00000 -0.00000 0.00000 0.00000 1.55103 A2 1.90083 0.00000 -0.00000 0.00000 0.00000 1.90083 A3 1.78705 -0.00000 -0.00000 -0.00000 -0.00000 1.78705 A4 1.78447 0.00000 -0.00000 -0.00000 -0.00000 1.78447 A5 1.91671 -0.00000 0.00000 0.00000 0.00000 1.91671 A6 2.10902 0.00000 -0.00000 0.00000 0.00000 2.10902 A7 2.24911 -0.00000 0.00000 0.00000 0.00000 2.24911 A8 1.95611 -0.00000 -0.00000 -0.00000 -0.00000 1.95611 A9 2.01136 0.00000 0.00000 0.00000 0.00000 2.01136 A10 2.15077 -0.00000 -0.00000 0.00000 -0.00000 2.15077 A11 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A12 1.92506 0.00000 0.00000 -0.00000 0.00000 1.92506 A13 2.21936 -0.00000 0.00000 -0.00000 0.00000 2.21936 A14 2.13876 0.00000 -0.00000 0.00000 -0.00000 2.13876 A15 1.93081 0.00000 0.00000 -0.00000 0.00000 1.93081 A16 1.88049 -0.00000 -0.00000 -0.00000 -0.00000 1.88049 A17 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A18 1.92854 0.00000 -0.00000 0.00000 -0.00000 1.92854 A19 1.88931 -0.00000 0.00000 0.00000 0.00000 1.88931 A20 1.91747 -0.00000 -0.00000 0.00000 0.00000 1.91747 A21 1.82851 -0.00000 -0.00000 0.00000 -0.00000 1.82851 A22 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A23 1.96026 -0.00000 -0.00000 -0.00000 -0.00000 1.96026 A24 1.90570 0.00000 -0.00000 0.00000 0.00000 1.90570 A25 1.94711 0.00000 -0.00000 -0.00000 -0.00000 1.94711 A26 1.86949 -0.00000 0.00000 0.00000 0.00000 1.86949 A27 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A28 2.12375 -0.00000 -0.00000 0.00000 0.00000 2.12375 A29 2.06941 -0.00000 0.00000 -0.00000 -0.00000 2.06941 A30 2.07560 0.00000 0.00000 -0.00000 -0.00000 2.07560 A31 2.13280 -0.00000 -0.00000 0.00000 0.00000 2.13280 A32 2.07284 -0.00000 0.00000 -0.00000 0.00000 2.07284 A33 2.06716 -0.00000 0.00000 -0.00000 -0.00000 2.06716 A34 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A35 2.12384 0.00000 -0.00000 0.00000 0.00000 2.12384 A36 2.06820 0.00000 -0.00000 0.00000 0.00000 2.06820 A37 2.06723 -0.00000 -0.00000 -0.00000 -0.00000 2.06723 A38 2.14658 -0.00000 0.00000 -0.00000 -0.00000 2.14658 A39 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A40 2.05565 -0.00000 -0.00000 -0.00000 -0.00000 2.05565 A41 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A42 2.12842 0.00000 -0.00000 0.00000 0.00000 2.12842 A43 2.22259 0.00000 -0.00000 -0.00000 -0.00000 2.22259 A44 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 -0.00000 0.00000 0.00000 0.00000 2.01299 A46 1.96756 0.00000 0.00000 0.00000 0.00000 1.96756 A47 2.19511 -0.00000 -0.00000 0.00000 0.00000 2.19511 A48 2.11912 -0.00000 -0.00000 -0.00000 -0.00000 2.11912 A49 1.95000 -0.00000 -0.00000 0.00000 -0.00000 1.95000 A50 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A51 2.23104 -0.00000 -0.00000 -0.00000 -0.00000 2.23104 A52 2.00000 0.00000 0.00000 -0.00000 0.00000 2.00000 A53 2.09664 0.00000 0.00000 0.00000 0.00000 2.09664 A54 2.18645 -0.00000 -0.00000 -0.00000 -0.00000 2.18645 A55 2.12165 0.00000 -0.00000 0.00000 -0.00000 2.12165 A56 2.07935 0.00000 0.00000 -0.00000 0.00000 2.07935 A57 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A58 2.10434 -0.00000 -0.00000 -0.00000 -0.00000 2.10434 A59 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A60 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A61 2.08803 0.00000 -0.00000 0.00000 -0.00000 2.08803 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A64 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A65 2.09105 -0.00000 -0.00000 -0.00000 -0.00000 2.09105 A66 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A67 2.08745 0.00000 -0.00000 0.00000 -0.00000 2.08745 A68 2.09291 0.00000 -0.00000 0.00000 0.00000 2.09291 A69 2.10282 -0.00000 0.00000 -0.00000 -0.00000 2.10282 A70 2.10506 -0.00000 -0.00000 -0.00000 -0.00000 2.10506 A71 2.07833 0.00000 0.00000 -0.00000 0.00000 2.07833 A72 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A73 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 A74 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D1 -0.00726 -0.00000 -0.00000 -0.00000 -0.00000 -0.00726 D2 3.07784 -0.00000 -0.00000 -0.00000 -0.00000 3.07784 D3 0.00029 0.00000 -0.00000 -0.00000 -0.00000 0.00029 D4 3.12662 0.00000 -0.00000 0.00000 -0.00000 3.12662 D5 -2.87952 0.00000 -0.00000 0.00000 0.00000 -2.87952 D6 -0.81658 0.00000 -0.00000 0.00000 0.00000 -0.81658 D7 1.28720 0.00000 -0.00000 0.00000 0.00000 1.28720 D8 0.00370 -0.00000 0.00000 -0.00000 0.00000 0.00370 D9 3.13641 -0.00000 -0.00000 -0.00000 -0.00000 3.13641 D10 -0.01131 0.00000 -0.00000 0.00000 0.00000 -0.01131 D11 3.12981 0.00000 -0.00000 0.00000 -0.00000 3.12981 D12 -0.01206 -0.00000 0.00000 0.00000 0.00000 -0.01206 D13 -3.02690 -0.00000 0.00000 -0.00000 -0.00000 -3.02690 D14 0.00516 0.00000 -0.00000 0.00000 -0.00000 0.00516 D15 -3.12772 0.00000 0.00000 -0.00000 -0.00000 -3.12772 D16 0.01550 -0.00000 -0.00000 -0.00000 -0.00000 0.01550 D17 -3.12565 0.00000 -0.00000 -0.00000 -0.00000 -3.12565 D18 3.01723 0.00000 0.00000 0.00000 0.00000 3.01723 D19 -0.12391 0.00000 0.00000 0.00000 0.00000 -0.12391 D20 1.75012 0.00000 0.00000 0.00000 0.00000 1.75012 D21 -0.35969 -0.00000 0.00000 0.00000 0.00000 -0.35969 D22 -2.44819 0.00000 0.00000 0.00000 0.00000 -2.44819 D23 -1.23814 0.00000 0.00000 0.00000 0.00000 -1.23814 D24 2.93524 -0.00000 0.00000 0.00000 0.00000 2.93524 D25 0.84674 0.00000 0.00000 0.00000 0.00000 0.84674 D26 0.01244 0.00000 0.00000 0.00000 0.00000 0.01244 D27 -3.07544 0.00000 0.00000 0.00000 0.00000 -3.07544 D28 -0.01246 -0.00000 -0.00000 -0.00000 -0.00000 -0.01246 D29 -3.14044 -0.00000 0.00000 -0.00000 0.00000 -3.14044 D30 1.20773 -0.00000 0.00000 -0.00000 0.00000 1.20773 D31 -0.88738 -0.00000 0.00000 -0.00000 0.00000 -0.88738 D32 -2.95035 -0.00000 0.00000 -0.00000 -0.00000 -2.95035 D33 -2.99444 0.00000 0.00000 -0.00000 -0.00000 -2.99444 D34 1.19364 -0.00000 0.00000 -0.00000 -0.00000 1.19364 D35 -0.86933 -0.00000 0.00000 -0.00000 -0.00000 -0.86933 D36 -0.89401 0.00000 0.00000 -0.00000 -0.00000 -0.89401 D37 -2.98913 0.00000 0.00000 -0.00000 -0.00000 -2.98913 D38 1.23109 0.00000 0.00000 -0.00000 -0.00000 1.23109 D39 -0.08429 -0.00000 0.00000 -0.00000 -0.00000 -0.08429 D40 -3.11844 0.00000 0.00000 -0.00000 -0.00000 -3.11844 D41 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 D42 -1.10205 -0.00000 0.00000 -0.00000 -0.00000 -1.10205 D43 -2.24009 -0.00000 0.00000 -0.00000 -0.00000 -2.24009 D44 1.00894 0.00000 0.00000 -0.00000 -0.00000 1.00894 D45 0.13404 0.00000 0.00000 0.00000 0.00000 0.13404 D46 -3.00955 0.00000 0.00000 -0.00000 0.00000 -3.00955 D47 -1.91297 0.00000 0.00000 0.00000 0.00000 -1.91296 D48 1.22663 0.00000 0.00000 0.00000 0.00000 1.22663 D49 2.28567 0.00000 0.00000 0.00000 0.00000 2.28567 D50 -0.85792 0.00000 0.00000 0.00000 0.00000 -0.85792 D51 -3.06400 0.00000 0.00000 -0.00000 -0.00000 -3.06400 D52 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D53 -0.02649 0.00000 0.00000 -0.00000 -0.00000 -0.02649 D54 3.04741 0.00000 0.00000 0.00000 0.00000 3.04741 D55 0.02297 -0.00000 -0.00000 -0.00000 -0.00000 0.02297 D56 3.11062 -0.00000 -0.00000 0.00000 -0.00000 3.11062 D57 -3.01212 -0.00000 -0.00000 -0.00000 -0.00000 -3.01212 D58 0.07553 -0.00000 -0.00000 -0.00000 -0.00000 0.07553 D59 3.13736 -0.00000 -0.00000 0.00000 -0.00000 3.13736 D60 -0.05393 0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.06111 -0.00000 -0.00000 -0.00000 -0.00000 0.06111 D62 -3.13018 0.00000 -0.00000 0.00000 -0.00000 -3.13018 D63 -3.10520 0.00000 -0.00000 0.00000 0.00000 -3.10520 D64 0.08696 0.00000 0.00000 -0.00000 -0.00000 0.08696 D65 0.08676 -0.00000 -0.00000 -0.00000 -0.00000 0.08676 D66 -3.00426 -0.00000 -0.00000 -0.00000 -0.00000 -3.00426 D67 -0.03786 0.00000 0.00000 0.00000 0.00000 -0.03786 D68 3.05071 0.00000 0.00000 0.00000 0.00000 3.05071 D69 3.04351 0.00000 0.00000 0.00000 0.00000 3.04352 D70 -0.04286 0.00000 0.00000 0.00000 0.00000 -0.04286 D71 0.06879 0.00000 0.00000 -0.00000 -0.00000 0.06879 D72 -3.13387 0.00000 -0.00000 -0.00000 -0.00000 -3.13387 D73 -3.07084 0.00000 0.00000 -0.00000 0.00000 -3.07084 D74 0.00968 0.00000 -0.00000 -0.00000 -0.00000 0.00968 D75 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D76 3.13399 -0.00000 -0.00000 0.00000 -0.00000 3.13399 D77 -3.11810 -0.00000 0.00000 -0.00000 0.00000 -3.11810 D78 0.00907 0.00000 0.00000 0.00000 0.00000 0.00907 D79 -2.99514 0.00000 0.00001 0.00000 0.00001 -2.99514 D80 0.14413 0.00000 0.00001 0.00000 0.00001 0.14413 D81 0.16161 0.00000 0.00001 -0.00000 0.00001 0.16162 D82 -2.98230 0.00000 0.00001 -0.00000 0.00001 -2.98230 D83 -3.13921 -0.00000 0.00000 -0.00000 0.00000 -3.13921 D84 0.01442 0.00000 0.00000 -0.00000 0.00000 0.01442 D85 0.00471 -0.00000 0.00000 -0.00000 0.00000 0.00471 D86 -3.12485 0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.13948 -0.00000 -0.00000 0.00000 -0.00000 3.13948 D88 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D89 -0.00438 -0.00000 -0.00000 0.00000 -0.00000 -0.00438 D90 3.13911 0.00000 -0.00000 0.00000 -0.00000 3.13911 D91 -0.00181 0.00000 -0.00000 0.00000 -0.00000 -0.00181 D92 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 D93 3.12799 -0.00000 -0.00000 -0.00000 -0.00000 3.12799 D94 -0.00948 -0.00000 -0.00000 0.00000 -0.00000 -0.00948 D95 -0.00147 -0.00000 -0.00000 0.00000 -0.00000 -0.00147 D96 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D97 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D98 -0.00367 -0.00000 -0.00000 0.00000 -0.00000 -0.00367 D99 0.00179 -0.00000 0.00000 -0.00000 0.00000 0.00179 D100 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D101 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D102 -0.00168 -0.00000 -0.00000 -0.00000 -0.00000 -0.00168 D103 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D104 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D105 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13886 D106 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.683862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183369 5.330482 7.762775 2 9 0 -0.085432 7.402336 1.271805 3 9 0 2.977824 10.137395 4.855360 4 8 0 2.686745 5.905089 5.076836 5 1 0 1.737201 5.731752 5.019502 6 7 0 4.841348 6.199034 1.554289 7 7 0 4.816786 8.211940 2.588411 8 7 0 4.679061 7.212145 3.487292 9 7 0 1.868454 7.711926 8.779726 10 7 0 -0.065139 9.160818 15.984450 11 6 0 4.913716 7.552479 1.448850 12 6 0 4.684520 6.024110 2.853226 13 6 0 4.398430 7.496470 4.869283 14 6 0 2.892465 7.298139 5.172279 15 6 0 2.048351 8.086322 4.118994 16 6 0 1.300382 7.382525 3.171699 17 6 0 0.629442 8.091651 2.183968 18 6 0 0.632485 9.490157 2.152828 19 6 0 1.408779 10.168299 3.072662 20 6 0 2.117876 9.476112 4.015727 21 6 0 2.532536 7.827718 6.501215 22 6 0 2.184411 7.103450 7.626807 23 6 0 1.763769 5.489007 9.390290 24 6 0 1.641517 6.834696 9.766253 25 6 0 1.279410 7.311334 11.108288 26 6 0 1.204801 6.437422 12.202046 27 6 0 0.858262 6.909008 13.459221 28 6 0 0.582615 8.271999 13.636564 29 6 0 0.658003 9.155934 12.550304 30 6 0 1.004900 8.673826 11.298220 31 6 0 0.225460 8.762346 14.931361 32 1 0 5.049367 8.067150 0.507477 33 1 0 4.572546 5.086231 3.376124 34 1 0 1.275532 6.299615 3.144240 35 1 0 -0.014652 9.994934 1.435340 36 1 0 2.538635 8.905148 6.626077 37 1 0 1.608846 4.611582 10.004471 38 1 0 1.427477 5.381981 12.084694 39 1 0 0.803304 6.231106 14.304466 40 1 0 0.443635 10.209803 12.694344 41 1 0 1.065952 9.347116 10.450040 42 1 0 4.693558 8.525384 5.062598 43 1 0 4.968450 6.820029 5.510597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181415 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808136 4.489775 4.579932 0.966937 0.000000 6 N 6.809151 5.079458 5.466304 4.139693 4.675658 7 N 6.481646 5.140102 3.496886 4.006357 4.641700 8 N 5.296120 5.257846 3.650055 2.864326 3.632322 9 N 2.608569 7.764174 4.744919 4.200673 4.251776 10 N 9.344688 14.817375 11.578859 11.711050 11.629145 11 C 7.228949 5.004534 4.694015 4.564599 5.114180 12 C 5.553427 5.210839 4.882670 2.991606 3.669456 13 C 4.239139 5.749410 2.998799 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570560 3.623169 2.369189 2.466330 2.540025 16 C 5.105735 2.351695 3.638384 2.781073 2.515996 17 C 6.415748 1.348422 4.103206 4.169200 3.851818 18 C 7.153995 2.377100 3.636373 5.061869 4.854259 19 C 6.782449 3.623024 2.375051 4.881072 4.856026 20 C 5.588462 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863568 2.870841 2.397736 2.687211 22 C 1.778174 6.754818 4.185122 2.861951 2.979864 23 C 1.688194 8.543429 6.606590 4.430677 4.377605 24 C 2.563238 8.686784 6.067158 4.893599 4.874145 25 C 3.991662 9.931136 7.068970 6.351105 6.306977 26 C 4.678679 11.048345 8.414702 7.297134 7.236736 27 C 6.057817 12.233848 9.430878 8.638031 8.566640 28 C 6.761385 12.413293 9.291193 9.126805 9.057576 29 C 6.315161 11.438197 8.096728 8.398603 8.342822 30 C 5.006606 10.165358 6.895281 7.014280 6.972400 31 C 8.185335 13.730614 10.535277 10.551470 10.474484 32 H 8.266961 5.233769 5.242260 5.579922 6.064890 33 H 5.001053 5.611529 5.499594 2.668182 3.340145 34 H 4.805648 2.564026 4.533683 2.425304 2.013011 35 H 8.162404 2.598715 4.546619 6.106134 5.838658 36 H 3.767828 6.149178 2.201535 3.379710 3.646069 37 H 2.423241 9.323001 7.676070 5.207362 5.110888 38 H 4.387825 11.103572 8.790950 7.139291 7.080622 39 H 6.746067 13.115330 10.453384 9.423524 9.345163 40 H 7.152260 11.774387 8.238752 9.032638 8.979390 41 H 4.960177 9.452399 5.964917 6.583756 6.558366 42 H 4.878463 6.202426 2.363317 3.300522 4.067712 43 H 3.879141 6.621795 3.923882 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958259 6.875686 6.013248 0.000000 10 N 15.526601 14.289416 13.508653 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448605 12 C 1.320012 2.207765 1.346662 6.775128 14.311787 13 C 3.587297 2.426787 1.438573 4.662485 12.092992 14 C 4.253943 3.348794 2.457336 3.772730 11.363100 15 C 4.235611 3.165865 2.843215 4.679205 12.100017 16 C 4.068796 3.659679 3.397660 5.646342 13.007443 17 C 4.660327 4.208550 4.344145 6.721857 13.859251 18 C 5.376269 4.396810 4.831657 6.971765 13.853119 19 C 5.462879 3.959337 4.427811 6.230220 13.034635 20 C 4.920896 3.304463 3.458968 5.086281 12.170263 21 C 5.696955 4.547027 3.751030 2.376137 9.922541 22 C 6.689751 5.791683 4.834323 1.341378 8.896259 23 C 8.448583 7.937307 6.805403 2.307621 7.765954 24 C 8.836252 7.968724 6.985305 1.339503 6.854888 25 C 10.256876 9.268896 8.345480 2.435086 5.385663 26 C 11.254156 10.421964 9.413693 3.711747 4.830757 27 C 12.573641 11.642253 10.683153 4.854157 3.507150 28 C 12.977494 11.831885 10.995993 5.055288 2.592712 29 C 12.130787 10.836324 10.103733 4.215165 3.509460 30 C 10.760442 9.518644 8.754802 2.830863 4.831449 31 C 14.381344 13.180730 12.377576 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869864 16.336798 33 H 2.151667 3.232678 2.131482 6.588270 14.038528 34 H 3.905522 4.062808 3.540396 5.839938 13.223270 35 H 6.164717 5.277445 5.829697 7.918221 14.573088 36 H 6.192622 4.687564 4.159285 2.551691 9.717209 37 H 9.185568 8.845983 7.659162 3.343580 7.697916 38 H 11.100069 10.472606 9.372172 4.067667 5.631661 39 H 13.374373 12.541838 11.532354 5.818086 3.487084 40 H 12.630399 11.191327 10.568566 4.857338 3.490561 41 H 10.163583 8.784224 8.129730 2.471397 5.651882 42 H 4.212123 2.497005 2.050950 4.739195 11.930458 43 H 4.006765 3.240308 2.081169 4.592675 11.854025 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512803 0.000000 14 C 4.244298 3.195718 1.548893 0.000000 15 C 3.952844 3.578306 2.536480 1.563065 0.000000 16 C 4.006653 3.660478 3.534497 2.558158 1.397196 17 C 4.380194 4.600683 4.665878 3.831571 2.399511 18 C 4.751749 5.378013 5.053341 4.362286 2.800221 19 C 4.665175 5.287054 4.393691 3.853250 2.416297 20 C 4.255108 4.455939 3.138226 2.584796 1.395355 21 C 5.592151 4.603461 2.500897 1.475152 2.444644 22 C 6.768891 5.495689 3.558129 2.562021 3.645449 23 C 8.789002 7.179856 5.604539 4.726366 5.883332 24 C 8.966699 7.596503 5.658519 4.783749 5.798587 25 C 10.323326 9.022071 6.977660 6.151286 7.074044 26 C 11.429375 9.983972 8.067854 7.280568 8.292537 27 C 12.692902 11.309749 9.309400 8.541827 9.489057 28 C 12.954401 11.754106 9.593076 8.827680 9.631562 29 C 11.996851 10.956938 8.703029 7.929659 8.611860 30 C 10.655812 9.585328 7.364336 6.556109 7.278408 31 C 14.325558 13.162921 10.966382 10.222353 10.985773 32 H 1.081421 3.132039 4.446880 5.196535 4.695692 33 H 3.148517 1.079619 2.840615 3.307776 3.990484 34 H 4.204806 3.432461 3.763073 2.779292 2.177088 35 H 5.500416 6.313483 6.124506 5.448738 3.885972 36 H 5.854434 5.209569 2.920537 2.195724 2.682595 37 H 9.631702 7.911720 6.517248 5.675856 6.848782 38 H 11.401144 9.810232 8.084540 7.321157 8.435124 39 H 13.561282 12.092873 10.175891 9.428680 10.427646 40 H 12.389678 11.504466 9.177917 8.429473 8.978915 41 H 9.952257 9.046987 6.758339 5.948884 6.529689 42 H 3.748891 3.337331 1.087720 2.182223 2.842584 43 H 4.127622 2.788499 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789641 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577999 4.725467 5.028157 4.300712 3.011112 22 C 4.550536 5.746212 6.170032 5.543928 4.321325 23 C 6.516979 7.745420 8.346848 7.869829 6.701368 24 C 6.626058 7.752114 8.126122 7.481392 6.346066 25 C 7.936936 8.981917 9.239375 8.529376 7.462822 26 C 9.080172 10.170024 10.518247 9.864415 8.779702 27 C 10.307900 11.339414 11.599475 10.899846 9.866926 28 C 10.527096 11.454111 11.548272 10.764502 9.816691 29 C 9.566393 10.420865 10.402878 9.561080 8.664454 30 C 8.233779 9.140540 9.189302 8.369968 7.410606 31 C 11.889030 12.771415 12.805713 12.000237 11.101431 32 H 4.649911 4.727257 4.923512 4.924315 4.783997 33 H 4.002726 5.099202 6.034493 5.994075 5.070065 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972956 4.902970 4.897509 3.936861 2.704989 37 H 7.379705 8.615705 9.295272 8.886343 7.732259 38 H 9.135635 10.295802 10.777342 10.204210 9.074514 39 H 11.203186 12.263699 12.582246 11.917278 10.868133 40 H 9.970371 10.723296 10.567739 9.670056 8.869035 41 H 7.542468 8.372256 8.309758 7.430853 6.521010 42 H 4.049107 4.999166 5.088208 4.177174 2.938360 43 H 4.386522 5.613419 6.099573 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527107 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550881 1.469476 0.000000 26 C 6.016251 4.726102 3.019587 2.506319 1.401997 27 C 7.215336 5.984441 4.403696 3.775847 2.422007 28 C 7.410316 6.328383 5.212582 4.262208 2.792952 29 C 6.470666 5.548283 4.965356 3.755847 2.422418 30 C 5.104981 4.163724 3.789347 2.476813 1.402789 31 C 8.789966 7.742476 6.616994 5.692046 4.222811 32 H 6.505125 7.734439 9.815617 9.942702 11.276569 33 H 4.630721 5.276426 6.649936 7.244433 8.693801 34 H 3.896721 4.643879 6.317326 6.653669 8.028053 35 H 6.070262 7.178497 9.313828 9.062787 10.121374 36 H 1.084658 2.091184 4.462210 3.866820 4.920986 37 H 4.844537 3.491986 1.082170 2.236079 2.935234 38 H 6.195000 4.838302 2.717418 2.744333 2.167417 39 H 8.150469 6.874560 5.061850 4.654277 3.407217 40 H 6.956486 6.193518 5.911467 4.626011 3.408111 41 H 4.478020 3.775663 4.061406 2.666663 2.150177 42 H 2.688191 3.859130 6.044185 5.856429 7.048453 43 H 2.816103 3.508497 5.205153 5.401788 6.721944 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793925 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417715 13.662149 13.869634 12.864650 11.539752 33 H 9.542763 10.898957 11.460597 10.772730 9.399922 34 H 9.059130 10.341388 10.698564 9.849566 8.496911 35 H 11.404600 12.444221 12.336737 11.166862 10.003060 36 H 6.241812 7.314375 7.305739 6.220623 4.922882 37 H 2.885529 4.216258 5.257746 5.294951 4.305852 38 H 1.085040 2.131933 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159207 1.085053 2.150211 41 H 3.399283 3.878489 3.397562 2.148042 1.084645 42 H 8.216005 9.371523 9.511937 8.529305 7.246462 43 H 7.686802 8.948865 9.347465 8.578688 7.255540 31 32 33 34 35 31 C 0.000000 32 H 15.225038 0.000000 33 H 12.881556 4.164418 0.000000 34 H 12.087345 4.931382 3.520848 0.000000 35 H 13.554317 5.497415 6.993168 4.270866 0.000000 36 H 8.622582 6.666579 5.411388 4.528511 5.886480 37 H 6.589145 10.675722 7.276249 7.072717 10.249206 38 H 4.579871 12.424177 9.263807 8.988707 11.694777 39 H 2.670969 14.551873 11.616651 11.170422 13.433163 40 H 2.673383 13.203161 11.407371 10.353072 11.270375 41 H 4.596806 10.787050 8.971712 7.918705 9.102317 42 H 10.835706 4.591917 3.832312 4.507443 6.122403 43 H 10.724707 5.156847 2.778268 4.416800 7.177677 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591197 2.225699 0.000000 39 H 8.313816 4.664945 2.457233 0.000000 40 H 6.550955 6.319273 4.964623 4.307190 0.000000 41 H 4.121507 4.787331 4.304078 4.963376 2.483628 42 H 2.689309 7.018220 8.358116 10.286395 8.896216 43 H 3.390578 6.029849 7.604290 9.748200 9.141703 41 42 43 41 H 0.000000 42 H 6.546701 0.000000 43 H 6.783344 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396540 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4997722517 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4549733128 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= -0.000006 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3254. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2289 2108. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3254. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2005 740. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 A.U. after 5 cycles NFock= 5 Conv=0.80D-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 0.000000407 -0.000000082 -0.000000237 2 9 -0.000000588 0.000000187 0.000000242 3 9 -0.000000622 0.000000236 0.000000066 4 8 0.000000037 0.000000208 -0.000000204 5 1 0.000000035 0.000000113 -0.000000107 6 7 -0.000000405 0.000000816 -0.000000404 7 7 -0.000000564 0.000000731 -0.000000243 8 7 -0.000000322 0.000000621 -0.000000297 9 7 0.000000177 -0.000000197 0.000000082 10 7 0.000000786 -0.000001066 0.000000380 11 6 -0.000000594 0.000000830 -0.000000309 12 6 -0.000000237 0.000000677 -0.000000418 13 6 -0.000000204 0.000000471 -0.000000269 14 6 -0.000000142 0.000000212 -0.000000106 15 6 -0.000000378 0.000000317 0.000000039 16 6 -0.000000409 0.000000176 0.000000055 17 6 -0.000000598 0.000000165 0.000000197 18 6 -0.000000748 0.000000263 0.000000349 19 6 -0.000000733 0.000000072 0.000000361 20 6 -0.000000546 0.000000352 0.000000172 21 6 -0.000000069 0.000000100 -0.000000048 22 6 0.000000141 -0.000000079 -0.000000036 23 6 0.000000546 -0.000000226 -0.000000096 24 6 0.000000406 -0.000000325 0.000000031 25 6 0.000000504 -0.000000468 0.000000052 26 6 0.000000738 -0.000000561 -0.000000014 27 6 0.000000824 -0.000000787 0.000000071 28 6 0.000000657 -0.000000788 0.000000196 29 6 0.000000419 -0.000000656 0.000000241 30 6 0.000000340 -0.000000551 0.000000218 31 6 0.000000701 -0.000000907 0.000000398 32 1 -0.000000769 0.000000928 -0.000000274 33 1 -0.000000052 0.000000620 -0.000000476 34 1 -0.000000239 0.000000188 -0.000000013 35 1 -0.000000933 0.000000175 0.000000437 36 1 -0.000000209 0.000000092 0.000000072 37 1 0.000000737 -0.000000346 -0.000000187 38 1 0.000000860 -0.000000542 -0.000000104 39 1 0.000000988 -0.000000812 0.000000047 40 1 0.000000285 -0.000000710 0.000000420 41 1 0.000000156 -0.000000446 0.000000277 42 1 -0.000000330 0.000000507 -0.000000193 43 1 -0.000000052 0.000000492 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001066 RMS 0.000000451 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 0.000000018 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 41 DE= -6.82D-12 DEPred=-1.68D-12 R= 4.05D+00 Trust test= 4.05D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00035 0.00281 0.00553 0.00590 0.01076 Eigenvalues --- 0.01272 0.01391 0.01489 0.01567 0.01796 Eigenvalues --- 0.01830 0.01843 0.01923 0.02019 0.02057 Eigenvalues --- 0.02062 0.02105 0.02124 0.02129 0.02165 Eigenvalues --- 0.02169 0.02179 0.02196 0.02200 0.02279 Eigenvalues --- 0.02346 0.02388 0.02418 0.02460 0.02493 Eigenvalues --- 0.02562 0.03966 0.04629 0.05440 0.05522 Eigenvalues --- 0.05752 0.06369 0.06546 0.07314 0.07439 Eigenvalues --- 0.07958 0.08383 0.09219 0.12504 0.12798 Eigenvalues --- 0.15107 0.15539 0.15786 0.15870 0.15984 Eigenvalues --- 0.15998 0.16004 0.16007 0.16033 0.16157 Eigenvalues --- 0.16182 0.16484 0.19145 0.21146 0.22013 Eigenvalues --- 0.22859 0.23070 0.23326 0.23555 0.23846 Eigenvalues --- 0.23977 0.24598 0.24776 0.24800 0.24906 Eigenvalues --- 0.25030 0.25373 0.25782 0.25950 0.26062 Eigenvalues --- 0.27049 0.30006 0.32355 0.33900 0.34380 Eigenvalues --- 0.34421 0.34899 0.35059 0.35260 0.35299 Eigenvalues --- 0.35318 0.35383 0.35444 0.35553 0.35737 Eigenvalues --- 0.35941 0.36077 0.36433 0.37093 0.40009 Eigenvalues --- 0.40740 0.41573 0.41873 0.41935 0.42357 Eigenvalues --- 0.43221 0.43909 0.44788 0.44835 0.45417 Eigenvalues --- 0.45821 0.46430 0.46613 0.46901 0.48560 Eigenvalues --- 0.48772 0.51448 0.52220 0.52426 0.52886 Eigenvalues --- 0.53511 0.54064 0.54462 0.56502 0.57587 Eigenvalues --- 0.60073 0.67095 1.26198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.34812524D-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: 0.75193 0.24807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 0.00000 0.00000 -0.00000 -0.00000 3.36026 R2 3.19022 0.00000 0.00000 0.00000 0.00000 3.19022 R3 2.54815 -0.00000 -0.00000 -0.00000 -0.00000 2.54815 R4 2.59229 -0.00000 -0.00000 -0.00000 -0.00000 2.59229 R5 1.82725 0.00000 0.00000 0.00000 0.00000 1.82725 R6 2.66714 0.00000 -0.00000 -0.00000 -0.00000 2.66714 R7 2.56903 -0.00000 -0.00000 0.00000 0.00000 2.56903 R8 2.49446 -0.00000 -0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 0.00000 0.00000 0.00000 0.00000 2.55396 R10 2.49478 -0.00000 -0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 0.00000 0.00000 0.00000 0.00000 2.54482 R12 2.71851 -0.00000 -0.00000 -0.00000 -0.00000 2.71851 R13 2.53484 0.00000 -0.00000 -0.00000 -0.00000 2.53484 R14 2.53129 0.00000 0.00000 -0.00000 0.00000 2.53129 R15 2.19747 0.00000 0.00000 0.00000 0.00000 2.19747 R16 2.04359 -0.00000 -0.00000 -0.00000 -0.00000 2.04359 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92698 0.00000 -0.00000 -0.00000 -0.00000 2.92698 R19 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R20 2.06472 0.00000 0.00000 -0.00000 0.00000 2.06472 R21 2.95376 0.00000 0.00000 0.00000 0.00000 2.95376 R22 2.78763 0.00000 0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R24 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R25 2.62436 -0.00000 0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R27 2.64345 0.00000 0.00000 0.00000 0.00000 2.64345 R28 2.61070 -0.00000 -0.00000 0.00000 -0.00000 2.61070 R29 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R30 2.58507 -0.00000 -0.00000 -0.00000 -0.00000 2.58507 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R33 2.65045 -0.00000 -0.00000 -0.00000 -0.00000 2.65045 R34 2.04501 0.00000 0.00000 0.00000 0.00000 2.04501 R35 2.77691 -0.00000 -0.00000 -0.00000 -0.00000 2.77691 R36 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R37 2.65089 -0.00000 -0.00000 -0.00000 -0.00000 2.65089 R38 2.62051 0.00000 -0.00000 -0.00000 -0.00000 2.62051 R39 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R40 2.64911 0.00000 0.00000 0.00000 0.00000 2.64911 R41 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.65033 0.00000 0.00000 0.00000 0.00000 2.65033 R43 2.70204 0.00000 0.00000 0.00000 0.00000 2.70204 R44 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R45 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R46 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 A1 1.55103 -0.00000 -0.00000 -0.00000 -0.00000 1.55103 A2 1.90083 -0.00000 -0.00000 -0.00000 -0.00000 1.90083 A3 1.78705 0.00000 0.00000 0.00000 0.00000 1.78705 A4 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A5 1.91671 0.00000 -0.00000 -0.00000 -0.00000 1.91671 A6 2.10902 -0.00000 -0.00000 -0.00000 -0.00000 2.10902 A7 2.24911 0.00000 -0.00000 0.00000 -0.00000 2.24911 A8 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A9 2.01136 -0.00000 -0.00000 -0.00000 -0.00000 2.01136 A10 2.15077 0.00000 0.00000 0.00000 0.00000 2.15077 A11 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A12 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A13 2.21936 0.00000 -0.00000 -0.00000 -0.00000 2.21936 A14 2.13876 0.00000 0.00000 0.00000 0.00000 2.13876 A15 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A16 1.88049 0.00000 0.00000 0.00000 0.00000 1.88049 A17 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.88931 0.00000 -0.00000 -0.00000 -0.00000 1.88931 A20 1.91747 -0.00000 -0.00000 0.00000 -0.00000 1.91747 A21 1.82851 0.00000 0.00000 0.00000 0.00000 1.82851 A22 1.95349 -0.00000 -0.00000 0.00000 0.00000 1.95349 A23 1.96026 -0.00000 0.00000 0.00000 0.00000 1.96026 A24 1.90570 -0.00000 -0.00000 -0.00000 -0.00000 1.90570 A25 1.94711 -0.00000 0.00000 0.00000 0.00000 1.94711 A26 1.86949 0.00000 -0.00000 -0.00000 -0.00000 1.86949 A27 2.08515 -0.00000 -0.00000 -0.00000 -0.00000 2.08515 A28 2.12375 0.00000 -0.00000 -0.00000 -0.00000 2.12375 A29 2.06941 0.00000 0.00000 0.00000 0.00000 2.06941 A30 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A31 2.13280 0.00000 -0.00000 0.00000 0.00000 2.13280 A32 2.07284 0.00000 -0.00000 0.00000 -0.00000 2.07284 A33 2.06716 0.00000 0.00000 0.00000 0.00000 2.06716 A34 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A35 2.12384 -0.00000 -0.00000 -0.00000 -0.00000 2.12384 A36 2.06820 -0.00000 -0.00000 -0.00000 -0.00000 2.06820 A37 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A38 2.14658 0.00000 0.00000 -0.00000 0.00000 2.14658 A39 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A40 2.05565 0.00000 0.00000 0.00000 0.00000 2.05565 A41 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A42 2.12842 -0.00000 -0.00000 -0.00000 -0.00000 2.12842 A43 2.22259 -0.00000 0.00000 0.00000 0.00000 2.22259 A44 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 0.00000 -0.00000 0.00000 -0.00000 2.01299 A46 1.96756 -0.00000 -0.00000 -0.00000 -0.00000 1.96756 A47 2.19511 -0.00000 -0.00000 -0.00000 -0.00000 2.19511 A48 2.11912 0.00000 0.00000 0.00000 0.00000 2.11912 A49 1.95000 0.00000 0.00000 0.00000 0.00000 1.95000 A50 2.10202 -0.00000 -0.00000 -0.00000 -0.00000 2.10202 A51 2.23104 -0.00000 0.00000 0.00000 0.00000 2.23104 A52 2.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.00000 A53 2.09664 -0.00000 -0.00000 -0.00000 -0.00000 2.09664 A54 2.18645 0.00000 0.00000 0.00000 0.00000 2.18645 A55 2.12165 -0.00000 0.00000 -0.00000 0.00000 2.12165 A56 2.07935 -0.00000 -0.00000 -0.00000 -0.00000 2.07935 A57 2.08218 0.00000 -0.00000 0.00000 -0.00000 2.08218 A58 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A59 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A60 2.07160 -0.00000 -0.00000 -0.00000 -0.00000 2.07160 A61 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.09325 -0.00000 -0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A65 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A66 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A67 2.08745 -0.00000 0.00000 0.00000 0.00000 2.08745 A68 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A69 2.10282 0.00000 0.00000 0.00000 0.00000 2.10282 A70 2.10506 0.00000 0.00000 0.00000 0.00000 2.10506 A71 2.07833 -0.00000 -0.00000 0.00000 -0.00000 2.07833 A72 2.09979 -0.00000 -0.00000 -0.00000 -0.00000 2.09979 A73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D1 -0.00726 0.00000 0.00000 0.00000 0.00000 -0.00726 D2 3.07784 0.00000 0.00000 0.00000 0.00000 3.07784 D3 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D4 3.12662 -0.00000 0.00000 -0.00000 0.00000 3.12662 D5 -2.87952 0.00000 -0.00000 -0.00000 -0.00000 -2.87952 D6 -0.81658 -0.00000 -0.00000 -0.00000 -0.00000 -0.81658 D7 1.28720 -0.00000 -0.00000 -0.00000 -0.00000 1.28720 D8 0.00370 -0.00000 -0.00000 -0.00000 -0.00000 0.00370 D9 3.13641 0.00000 0.00000 0.00000 0.00000 3.13641 D10 -0.01131 -0.00000 -0.00000 -0.00000 -0.00000 -0.01131 D11 3.12981 -0.00000 0.00000 0.00000 0.00000 3.12981 D12 -0.01206 -0.00000 -0.00000 -0.00000 -0.00000 -0.01206 D13 -3.02690 0.00000 0.00000 0.00000 0.00000 -3.02690 D14 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D15 -3.12772 -0.00000 0.00000 -0.00000 -0.00000 -3.12772 D16 0.01550 0.00000 0.00000 0.00000 0.00000 0.01550 D17 -3.12565 0.00000 0.00000 0.00000 0.00000 -3.12565 D18 3.01723 -0.00000 -0.00000 -0.00000 -0.00000 3.01723 D19 -0.12391 -0.00000 -0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 -0.00000 -0.00000 -0.00000 -0.00000 1.75012 D21 -0.35969 0.00000 -0.00000 -0.00000 -0.00000 -0.35969 D22 -2.44819 -0.00000 -0.00000 -0.00000 -0.00000 -2.44819 D23 -1.23814 -0.00000 -0.00000 0.00000 -0.00000 -1.23814 D24 2.93524 0.00000 -0.00000 0.00000 -0.00000 2.93524 D25 0.84674 -0.00000 -0.00000 0.00000 -0.00000 0.84674 D26 0.01244 -0.00000 -0.00000 -0.00000 -0.00000 0.01244 D27 -3.07544 -0.00000 -0.00000 -0.00000 -0.00000 -3.07544 D28 -0.01246 0.00000 0.00000 0.00000 0.00000 -0.01246 D29 -3.14044 0.00000 -0.00000 0.00000 0.00000 -3.14044 D30 1.20773 0.00000 -0.00000 0.00000 0.00000 1.20773 D31 -0.88738 0.00000 -0.00000 0.00000 0.00000 -0.88738 D32 -2.95035 0.00000 0.00000 0.00000 0.00000 -2.95035 D33 -2.99444 -0.00000 0.00000 0.00000 0.00000 -2.99444 D34 1.19364 0.00000 0.00000 0.00000 0.00000 1.19364 D35 -0.86933 0.00000 0.00000 0.00000 0.00000 -0.86933 D36 -0.89401 -0.00000 0.00000 0.00000 0.00000 -0.89401 D37 -2.98913 -0.00000 0.00000 0.00000 0.00000 -2.98913 D38 1.23109 -0.00000 0.00000 0.00000 0.00000 1.23109 D39 -0.08429 0.00000 0.00000 0.00000 0.00000 -0.08429 D40 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D41 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 D42 -1.10205 0.00000 0.00000 0.00000 0.00000 -1.10205 D43 -2.24009 0.00000 0.00000 0.00000 0.00000 -2.24009 D44 1.00894 0.00000 0.00000 0.00000 0.00000 1.00894 D45 0.13404 -0.00000 -0.00000 -0.00000 -0.00000 0.13404 D46 -3.00955 -0.00000 -0.00000 -0.00000 -0.00000 -3.00955 D47 -1.91296 -0.00000 -0.00000 -0.00000 -0.00000 -1.91296 D48 1.22663 -0.00000 -0.00000 -0.00000 -0.00000 1.22663 D49 2.28567 -0.00000 -0.00000 -0.00000 -0.00000 2.28567 D50 -0.85792 -0.00000 -0.00000 -0.00000 -0.00000 -0.85792 D51 -3.06400 -0.00000 0.00000 -0.00000 -0.00000 -3.06400 D52 0.00990 -0.00000 -0.00000 -0.00000 -0.00000 0.00990 D53 -0.02649 -0.00000 0.00000 0.00000 0.00000 -0.02649 D54 3.04741 -0.00000 -0.00000 -0.00000 -0.00000 3.04741 D55 0.02297 0.00000 0.00000 0.00000 0.00000 0.02297 D56 3.11062 0.00000 0.00000 0.00000 0.00000 3.11062 D57 -3.01212 0.00000 0.00000 -0.00000 0.00000 -3.01212 D58 0.07553 0.00000 0.00000 -0.00000 -0.00000 0.07553 D59 3.13736 0.00000 0.00000 -0.00000 -0.00000 3.13736 D60 -0.05393 0.00000 -0.00000 -0.00000 -0.00000 -0.05393 D61 0.06111 0.00000 0.00000 0.00000 0.00000 0.06111 D62 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D63 -3.10520 -0.00000 -0.00000 -0.00000 -0.00000 -3.10520 D64 0.08696 0.00000 0.00000 0.00000 0.00000 0.08696 D65 0.08676 -0.00000 0.00000 -0.00000 -0.00000 0.08676 D66 -3.00426 0.00000 0.00000 0.00000 0.00000 -3.00426 D67 -0.03786 0.00000 -0.00000 0.00000 0.00000 -0.03786 D68 3.05071 -0.00000 -0.00000 -0.00000 -0.00000 3.05071 D69 3.04352 -0.00000 -0.00000 -0.00000 -0.00000 3.04352 D70 -0.04286 -0.00000 -0.00000 -0.00000 -0.00000 -0.04286 D71 0.06879 -0.00000 0.00000 0.00000 0.00000 0.06879 D72 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D73 -3.07084 -0.00000 -0.00000 0.00000 0.00000 -3.07084 D74 0.00968 -0.00000 0.00000 0.00000 0.00000 0.00968 D75 0.00682 0.00000 -0.00000 -0.00000 -0.00000 0.00682 D76 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D77 -3.11810 0.00000 -0.00000 0.00000 -0.00000 -3.11810 D78 0.00907 -0.00000 -0.00000 -0.00000 -0.00000 0.00907 D79 -2.99514 -0.00000 -0.00000 -0.00000 -0.00000 -2.99514 D80 0.14413 -0.00000 -0.00000 0.00000 -0.00000 0.14413 D81 0.16162 -0.00000 -0.00000 0.00000 -0.00000 0.16162 D82 -2.98230 -0.00000 -0.00000 0.00000 -0.00000 -2.98230 D83 -3.13921 0.00000 -0.00000 0.00000 0.00000 -3.13921 D84 0.01442 -0.00000 -0.00000 0.00000 -0.00000 0.01442 D85 0.00471 0.00000 -0.00000 0.00000 -0.00000 0.00471 D86 -3.12485 -0.00000 -0.00000 -0.00000 -0.00000 -3.12485 D87 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D88 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D89 -0.00438 0.00000 0.00000 -0.00000 0.00000 -0.00438 D90 3.13911 -0.00000 0.00000 -0.00000 0.00000 3.13911 D91 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D92 -3.13927 -0.00000 -0.00000 -0.00000 -0.00000 -3.13927 D93 3.12799 0.00000 0.00000 0.00000 0.00000 3.12799 D94 -0.00948 0.00000 0.00000 0.00000 0.00000 -0.00948 D95 -0.00147 0.00000 0.00000 -0.00000 0.00000 -0.00147 D96 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D97 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D98 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00367 D99 0.00179 0.00000 -0.00000 0.00000 -0.00000 0.00179 D100 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D101 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D102 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D103 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D104 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D105 -3.13886 -0.00000 -0.00000 0.00000 -0.00000 -3.13886 D106 0.00080 0.00000 -0.00000 0.00000 -0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.932689D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183370 5.330482 7.762775 2 9 0 -0.085433 7.402335 1.271806 3 9 0 2.977825 10.137395 4.855359 4 8 0 2.686746 5.905089 5.076836 5 1 0 1.737202 5.731752 5.019502 6 7 0 4.841348 6.199035 1.554288 7 7 0 4.816786 8.211941 2.588410 8 7 0 4.679061 7.212145 3.487292 9 7 0 1.868454 7.711925 8.779726 10 7 0 -0.065140 9.160819 15.984449 11 6 0 4.913715 7.552479 1.448850 12 6 0 4.684520 6.024110 2.853226 13 6 0 4.398430 7.496470 4.869282 14 6 0 2.892466 7.298139 5.172279 15 6 0 2.048351 8.086322 4.118995 16 6 0 1.300382 7.382524 3.171699 17 6 0 0.629442 8.091651 2.183969 18 6 0 0.632485 9.490157 2.152829 19 6 0 1.408779 10.168298 3.072663 20 6 0 2.117876 9.476112 4.015727 21 6 0 2.532537 7.827718 6.501215 22 6 0 2.184411 7.103450 7.626807 23 6 0 1.763770 5.489007 9.390291 24 6 0 1.641517 6.834696 9.766253 25 6 0 1.279410 7.311334 11.108288 26 6 0 1.204799 6.437422 12.202045 27 6 0 0.858260 6.909007 13.459220 28 6 0 0.582614 8.271999 13.636563 29 6 0 0.658004 9.155935 12.550304 30 6 0 1.004902 8.673827 11.298220 31 6 0 0.225459 8.762346 14.931361 32 1 0 5.049366 8.067151 0.507477 33 1 0 4.572547 5.086231 3.376124 34 1 0 1.275532 6.299615 3.144241 35 1 0 -0.014653 9.994933 1.435341 36 1 0 2.538635 8.905148 6.626077 37 1 0 1.608846 4.611582 10.004471 38 1 0 1.427474 5.381981 12.084694 39 1 0 0.803300 6.231106 14.304465 40 1 0 0.443638 10.209804 12.694344 41 1 0 1.065955 9.347116 10.450040 42 1 0 4.693558 8.525384 5.062598 43 1 0 4.968451 6.820029 5.510597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181415 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808136 4.489774 4.579932 0.966937 0.000000 6 N 6.809151 5.079458 5.466303 4.139692 4.675658 7 N 6.481646 5.140102 3.496886 4.006357 4.641700 8 N 5.296120 5.257846 3.650055 2.864326 3.632322 9 N 2.608569 7.764173 4.744919 4.200674 4.251776 10 N 9.344688 14.817373 11.578859 11.711050 11.629144 11 C 7.228949 5.004534 4.694014 4.564599 5.114180 12 C 5.553427 5.210839 4.882669 2.991606 3.669456 13 C 4.239139 5.749410 2.998799 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570560 3.623169 2.369189 2.466330 2.540025 16 C 5.105734 2.351695 3.638384 2.781073 2.515996 17 C 6.415748 1.348422 4.103206 4.169200 3.851818 18 C 7.153995 2.377100 3.636373 5.061869 4.854259 19 C 6.782449 3.623024 2.375051 4.881072 4.856026 20 C 5.588462 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863568 2.870841 2.397736 2.687211 22 C 1.778174 6.754818 4.185122 2.861951 2.979864 23 C 1.688194 8.543428 6.606591 4.430677 4.377604 24 C 2.563238 8.686783 6.067159 4.893599 4.874145 25 C 3.991662 9.931135 7.068970 6.351105 6.306977 26 C 4.678679 11.048343 8.414702 7.297134 7.236736 27 C 6.057817 12.233846 9.430878 8.638031 8.566639 28 C 6.761385 12.413292 9.291193 9.126805 9.057575 29 C 6.315161 11.438196 8.096728 8.398603 8.342822 30 C 5.006606 10.165357 6.895281 7.014280 6.972400 31 C 8.185336 13.730612 10.535278 10.551470 10.474483 32 H 8.266961 5.233769 5.242259 5.579922 6.064890 33 H 5.001054 5.611530 5.499594 2.668182 3.340145 34 H 4.805647 2.564026 4.533683 2.425304 2.013011 35 H 8.162404 2.598715 4.546619 6.106134 5.838658 36 H 3.767828 6.149178 2.201536 3.379710 3.646069 37 H 2.423241 9.323000 7.676070 5.207362 5.110887 38 H 4.387825 11.103570 8.790951 7.139292 7.080622 39 H 6.746067 13.115328 10.453385 9.423524 9.345163 40 H 7.152260 11.774386 8.238752 9.032638 8.979390 41 H 4.960177 9.452399 5.964917 6.583756 6.558366 42 H 4.878464 6.202426 2.363317 3.300522 4.067712 43 H 3.879141 6.621795 3.923881 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958259 6.875687 6.013248 0.000000 10 N 15.526601 14.289417 13.508653 7.599087 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448605 12 C 1.320012 2.207765 1.346662 6.775128 14.311787 13 C 3.587297 2.426787 1.438573 4.662486 12.092992 14 C 4.253942 3.348793 2.457335 3.772730 11.363100 15 C 4.235611 3.165865 2.843214 4.679204 12.100017 16 C 4.068796 3.659679 3.397661 5.646342 13.007442 17 C 4.660327 4.208550 4.344145 6.721856 13.859250 18 C 5.376268 4.396810 4.831657 6.971764 13.853118 19 C 5.462879 3.959337 4.427810 6.230220 13.034634 20 C 4.920896 3.304463 3.458968 5.086281 12.170263 21 C 5.696955 4.547027 3.751030 2.376137 9.922541 22 C 6.689751 5.791683 4.834323 1.341378 8.896260 23 C 8.448583 7.937307 6.805404 2.307621 7.765954 24 C 8.836252 7.968724 6.985306 1.339503 6.854888 25 C 10.256876 9.268896 8.345480 2.435086 5.385663 26 C 11.254157 10.421965 9.413693 3.711747 4.830757 27 C 12.573641 11.642254 10.683154 4.854157 3.507150 28 C 12.977495 11.831885 10.995994 5.055288 2.592712 29 C 12.130787 10.836324 10.103733 4.215165 3.509461 30 C 10.760442 9.518643 8.754802 2.830863 4.831449 31 C 14.381344 13.180730 12.377576 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869864 16.336798 33 H 2.151667 3.232678 2.131482 6.588270 14.038528 34 H 3.905523 4.062809 3.540396 5.839937 13.223269 35 H 6.164717 5.277445 5.829697 7.918220 14.573087 36 H 6.192622 4.687564 4.159285 2.551691 9.717209 37 H 9.185568 8.845983 7.659163 3.343580 7.697917 38 H 11.100070 10.472607 9.372174 4.067667 5.631661 39 H 13.374374 12.541839 11.532355 5.818086 3.487084 40 H 12.630399 11.191326 10.568566 4.857338 3.490561 41 H 10.163582 8.784223 8.129729 2.471397 5.651882 42 H 4.212123 2.497005 2.050950 4.739196 11.930458 43 H 4.006765 3.240308 2.081169 4.592675 11.854026 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512803 0.000000 14 C 4.244297 3.195718 1.548893 0.000000 15 C 3.952844 3.578306 2.536480 1.563065 0.000000 16 C 4.006653 3.660479 3.534497 2.558158 1.397196 17 C 4.380194 4.600684 4.665878 3.831571 2.399511 18 C 4.751748 5.378013 5.053341 4.362286 2.800221 19 C 4.665175 5.287053 4.393691 3.853250 2.416297 20 C 4.255107 4.455939 3.138226 2.584796 1.395355 21 C 5.592151 4.603461 2.500897 1.475152 2.444644 22 C 6.768891 5.495689 3.558130 2.562021 3.645449 23 C 8.789002 7.179856 5.604539 4.726366 5.883332 24 C 8.966699 7.596504 5.658519 4.783749 5.798587 25 C 10.323326 9.022071 6.977661 6.151286 7.074044 26 C 11.429376 9.983973 8.067855 7.280568 8.292537 27 C 12.692902 11.309749 9.309401 8.541827 9.489057 28 C 12.954401 11.754106 9.593076 8.827680 9.631561 29 C 11.996851 10.956938 8.703029 7.929659 8.611859 30 C 10.655812 9.585328 7.364336 6.556109 7.278408 31 C 14.325558 13.162922 10.966383 10.222353 10.985773 32 H 1.081421 3.132039 4.446880 5.196535 4.695692 33 H 3.148517 1.079619 2.840615 3.307776 3.990485 34 H 4.204806 3.432461 3.763073 2.779292 2.177088 35 H 5.500416 6.313483 6.124506 5.448738 3.885972 36 H 5.854434 5.209569 2.920537 2.195724 2.682595 37 H 9.631702 7.911720 6.517248 5.675856 6.848782 38 H 11.401145 9.810234 8.084541 7.321157 8.435124 39 H 13.561283 12.092874 10.175893 9.428680 10.427646 40 H 12.389677 11.504466 9.177917 8.429473 8.978914 41 H 9.952256 9.046987 6.758338 5.948883 6.529689 42 H 3.748891 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788499 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789641 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577999 4.725467 5.028157 4.300712 3.011112 22 C 4.550536 5.746212 6.170031 5.543928 4.321325 23 C 6.516979 7.745419 8.346847 7.869829 6.701368 24 C 6.626057 7.752113 8.126122 7.481392 6.346066 25 C 7.936935 8.981916 9.239374 8.529376 7.462822 26 C 9.080171 10.170023 10.518246 9.864415 8.779702 27 C 10.307899 11.339413 11.599474 10.899845 9.866926 28 C 10.527095 11.454110 11.548271 10.764502 9.816690 29 C 9.566393 10.420865 10.402878 9.561079 8.664454 30 C 8.233778 9.140539 9.189302 8.369967 7.410606 31 C 11.889029 12.771414 12.805712 12.000236 11.101431 32 H 4.649911 4.727257 4.923512 4.924315 4.783996 33 H 4.002726 5.099202 6.034493 5.994074 5.070065 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972956 4.902970 4.897509 3.936861 2.704989 37 H 7.379705 8.615704 9.295271 8.886343 7.732259 38 H 9.135634 10.295801 10.777340 10.204210 9.074513 39 H 11.203184 12.263698 12.582244 11.917277 10.868133 40 H 9.970370 10.723296 10.567739 9.670056 8.869035 41 H 7.542468 8.372256 8.309758 7.430852 6.521010 42 H 4.049107 4.999167 5.088208 4.177174 2.938360 43 H 4.386522 5.613419 6.099573 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527107 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550881 1.469476 0.000000 26 C 6.016252 4.726102 3.019587 2.506319 1.401997 27 C 7.215336 5.984441 4.403696 3.775847 2.422007 28 C 7.410316 6.328383 5.212582 4.262208 2.792952 29 C 6.470666 5.548282 4.965357 3.755847 2.422418 30 C 5.104981 4.163724 3.789347 2.476813 1.402789 31 C 8.789966 7.742476 6.616994 5.692046 4.222811 32 H 6.505125 7.734439 9.815618 9.942702 11.276569 33 H 4.630722 5.276426 6.649937 7.244434 8.693802 34 H 3.896721 4.643879 6.317325 6.653668 8.028053 35 H 6.070262 7.178496 9.313828 9.062786 10.121374 36 H 1.084658 2.091184 4.462210 3.866820 4.920986 37 H 4.844537 3.491986 1.082170 2.236079 2.935234 38 H 6.195001 4.838302 2.717418 2.744333 2.167417 39 H 8.150469 6.874560 5.061850 4.654277 3.407217 40 H 6.956485 6.193517 5.911467 4.626011 3.408111 41 H 4.478019 3.775662 4.061406 2.666663 2.150177 42 H 2.688191 3.859130 6.044185 5.856429 7.048453 43 H 2.816103 3.508497 5.205154 5.401788 6.721945 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793925 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417715 13.662149 13.869634 12.864649 11.539752 33 H 9.542764 10.898958 11.460598 10.772730 9.399922 34 H 9.059129 10.341386 10.698564 9.849565 8.496911 35 H 11.404599 12.444219 12.336736 11.166862 10.003059 36 H 6.241812 7.314376 7.305739 6.220622 4.922882 37 H 2.885529 4.216258 5.257746 5.294951 4.305852 38 H 1.085040 2.131933 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413533 2.159208 1.085053 2.150211 41 H 3.399283 3.878489 3.397562 2.148042 1.084645 42 H 8.216006 9.371524 9.511937 8.529305 7.246461 43 H 7.686804 8.948866 9.347466 8.578688 7.255540 31 32 33 34 35 31 C 0.000000 32 H 15.225038 0.000000 33 H 12.881556 4.164418 0.000000 34 H 12.087344 4.931382 3.520849 0.000000 35 H 13.554316 5.497414 6.993168 4.270866 0.000000 36 H 8.622582 6.666579 5.411388 4.528511 5.886480 37 H 6.589145 10.675722 7.276249 7.072716 10.249205 38 H 4.579871 12.424178 9.263808 8.988706 11.694776 39 H 2.670969 14.551874 11.616652 11.170421 13.433161 40 H 2.673383 13.203160 11.407371 10.353072 11.270375 41 H 4.596806 10.787049 8.971712 7.918705 9.102317 42 H 10.835707 4.591917 3.832312 4.507443 6.122403 43 H 10.724708 5.156847 2.778268 4.416800 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591198 2.225699 0.000000 39 H 8.313816 4.664945 2.457233 0.000000 40 H 6.550955 6.319273 4.964623 4.307190 0.000000 41 H 4.121507 4.787331 4.304078 4.963376 2.483628 42 H 2.689308 7.018220 8.358118 10.286396 8.896215 43 H 3.390578 6.029850 7.604292 9.748202 9.141703 41 42 43 41 H 0.000000 42 H 6.546700 0.000000 43 H 6.783343 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396539 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4997819328 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4549829932 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000002 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2139 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2326 1446. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 A.U. after 1 cycles NFock= 1 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 0.000000400 -0.000000085 -0.000000227 2 9 -0.000000576 0.000000191 0.000000238 3 9 -0.000000582 0.000000272 0.000000127 4 8 0.000000034 0.000000224 -0.000000197 5 1 0.000000032 0.000000104 -0.000000110 6 7 -0.000000390 0.000000811 -0.000000410 7 7 -0.000000553 0.000000723 -0.000000243 8 7 -0.000000337 0.000000628 -0.000000310 9 7 0.000000183 -0.000000161 0.000000059 10 7 0.000000802 -0.000001073 0.000000378 11 6 -0.000000578 0.000000833 -0.000000300 12 6 -0.000000254 0.000000681 -0.000000412 13 6 -0.000000218 0.000000467 -0.000000257 14 6 -0.000000141 0.000000239 -0.000000148 15 6 -0.000000404 0.000000256 0.000000031 16 6 -0.000000388 0.000000206 0.000000067 17 6 -0.000000570 0.000000225 0.000000222 18 6 -0.000000735 0.000000262 0.000000371 19 6 -0.000000781 0.000000019 0.000000301 20 6 -0.000000598 0.000000320 0.000000132 21 6 -0.000000068 0.000000096 -0.000000047 22 6 0.000000134 -0.000000076 -0.000000034 23 6 0.000000547 -0.000000266 -0.000000103 24 6 0.000000416 -0.000000331 0.000000015 25 6 0.000000496 -0.000000473 0.000000073 26 6 0.000000763 -0.000000568 0.000000011 27 6 0.000000851 -0.000000751 0.000000087 28 6 0.000000656 -0.000000792 0.000000204 29 6 0.000000382 -0.000000668 0.000000272 30 6 0.000000305 -0.000000537 0.000000209 31 6 0.000000700 -0.000000914 0.000000367 32 1 -0.000000762 0.000000927 -0.000000275 33 1 -0.000000057 0.000000622 -0.000000476 34 1 -0.000000238 0.000000199 -0.000000012 35 1 -0.000000915 0.000000161 0.000000449 36 1 -0.000000209 0.000000097 0.000000075 37 1 0.000000737 -0.000000350 -0.000000184 38 1 0.000000883 -0.000000538 -0.000000103 39 1 0.000001013 -0.000000806 0.000000046 40 1 0.000000266 -0.000000718 0.000000413 41 1 0.000000134 -0.000000447 0.000000264 42 1 -0.000000329 0.000000501 -0.000000196 43 1 -0.000000051 0.000000491 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001073 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000040 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 42 Trust test= 0.00D+00 RLast= 3.30D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00008 0.00253 0.00558 0.00633 0.01090 Eigenvalues --- 0.01266 0.01384 0.01480 0.01565 0.01795 Eigenvalues --- 0.01830 0.01835 0.01908 0.02018 0.02059 Eigenvalues --- 0.02062 0.02123 0.02128 0.02160 0.02167 Eigenvalues --- 0.02175 0.02190 0.02196 0.02208 0.02306 Eigenvalues --- 0.02327 0.02388 0.02422 0.02458 0.02491 Eigenvalues --- 0.02568 0.03966 0.04637 0.05476 0.05538 Eigenvalues --- 0.05804 0.06348 0.06559 0.07308 0.07937 Eigenvalues --- 0.07979 0.08383 0.09244 0.12508 0.13007 Eigenvalues --- 0.15120 0.15686 0.15836 0.15915 0.15991 Eigenvalues --- 0.16004 0.16007 0.16019 0.16061 0.16165 Eigenvalues --- 0.16315 0.16533 0.19415 0.21756 0.22034 Eigenvalues --- 0.22899 0.23071 0.23333 0.23683 0.23959 Eigenvalues --- 0.24033 0.24580 0.24774 0.24841 0.24912 Eigenvalues --- 0.25037 0.25408 0.25825 0.25960 0.26304 Eigenvalues --- 0.27364 0.30105 0.33061 0.33890 0.34387 Eigenvalues --- 0.34524 0.34898 0.35121 0.35281 0.35303 Eigenvalues --- 0.35342 0.35382 0.35532 0.35546 0.35735 Eigenvalues --- 0.35938 0.36105 0.36300 0.36957 0.40577 Eigenvalues --- 0.40800 0.41578 0.41887 0.42279 0.42413 Eigenvalues --- 0.43765 0.44638 0.44773 0.45068 0.45615 Eigenvalues --- 0.45815 0.46474 0.46603 0.46995 0.48592 Eigenvalues --- 0.49140 0.51565 0.52249 0.52590 0.53396 Eigenvalues --- 0.53498 0.54108 0.54885 0.56503 0.59526 Eigenvalues --- 0.60067 0.67881 1.26364 Eigenvalue 1 is 8.44D-05 Eigenvector: D81 D82 D79 D80 D77 1 -0.51272 -0.50738 -0.47982 -0.47448 -0.05262 D86 D84 D4 D93 D47 1 -0.05080 -0.04545 0.04410 0.03705 -0.03344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.45901261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10427 0.89573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 0.00000 0.00000 0.00000 0.00000 3.36026 R2 3.19022 0.00000 -0.00000 0.00000 0.00000 3.19022 R3 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R4 2.59229 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R5 1.82725 0.00000 -0.00000 0.00000 0.00000 1.82725 R6 2.66714 -0.00000 0.00000 0.00000 0.00000 2.66714 R7 2.56903 -0.00000 -0.00000 0.00000 0.00000 2.56903 R8 2.49446 -0.00000 0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 -0.00000 -0.00000 0.00000 0.00000 2.55396 R10 2.49478 0.00000 0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 0.00000 -0.00000 0.00000 0.00000 2.54482 R12 2.71851 0.00000 0.00000 -0.00000 -0.00000 2.71851 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.53129 0.00000 -0.00000 0.00000 0.00000 2.53129 R15 2.19747 -0.00000 -0.00000 0.00000 0.00000 2.19747 R16 2.04359 -0.00000 0.00000 -0.00000 -0.00000 2.04359 R17 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92698 -0.00000 0.00000 0.00000 0.00000 2.92698 R19 2.05549 0.00000 -0.00000 0.00000 0.00000 2.05549 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95376 0.00000 -0.00000 0.00000 -0.00000 2.95376 R22 2.78763 0.00000 0.00000 0.00000 0.00000 2.78763 R23 2.64032 -0.00000 -0.00000 0.00000 0.00000 2.64032 R24 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R25 2.62436 -0.00000 0.00000 0.00000 0.00000 2.62436 R26 2.04760 -0.00000 -0.00000 0.00000 0.00000 2.04760 R27 2.64345 -0.00000 -0.00000 0.00000 0.00000 2.64345 R28 2.61070 -0.00000 0.00000 -0.00000 -0.00000 2.61070 R29 2.06004 -0.00000 -0.00000 0.00000 -0.00000 2.06004 R30 2.58507 -0.00000 0.00000 -0.00000 -0.00000 2.58507 R31 2.61351 0.00000 -0.00000 0.00000 0.00000 2.61351 R32 2.04971 0.00000 -0.00000 0.00000 0.00000 2.04971 R33 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R34 2.04501 0.00000 -0.00000 0.00000 0.00000 2.04501 R35 2.77691 0.00000 0.00000 -0.00000 -0.00000 2.77691 R36 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R37 2.65089 0.00000 0.00000 -0.00000 -0.00000 2.65089 R38 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R39 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R40 2.64911 0.00000 -0.00000 0.00000 0.00000 2.64911 R41 2.05017 0.00000 -0.00000 0.00000 0.00000 2.05017 R42 2.65033 0.00000 -0.00000 0.00000 0.00000 2.65033 R43 2.70204 0.00000 -0.00000 0.00000 0.00000 2.70204 R44 2.61881 0.00000 0.00000 -0.00000 0.00000 2.61881 R45 2.05045 0.00000 -0.00000 0.00000 0.00000 2.05045 R46 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 A1 1.55103 0.00000 0.00000 -0.00000 -0.00000 1.55103 A2 1.90083 -0.00000 0.00000 -0.00000 -0.00000 1.90083 A3 1.78705 -0.00000 -0.00000 0.00000 0.00000 1.78705 A4 1.78447 -0.00000 0.00000 0.00000 0.00000 1.78447 A5 1.91671 -0.00000 0.00000 -0.00000 -0.00000 1.91671 A6 2.10902 0.00000 0.00000 -0.00000 -0.00000 2.10902 A7 2.24911 -0.00000 0.00000 0.00000 0.00000 2.24911 A8 1.95611 -0.00000 -0.00000 0.00000 0.00000 1.95611 A9 2.01136 0.00000 0.00000 -0.00000 -0.00000 2.01136 A10 2.15077 -0.00000 -0.00000 -0.00000 -0.00000 2.15077 A11 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A12 1.92506 0.00000 0.00000 -0.00000 0.00000 1.92506 A13 2.21936 -0.00000 0.00000 0.00000 0.00000 2.21936 A14 2.13876 -0.00000 -0.00000 -0.00000 -0.00000 2.13876 A15 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A16 1.88049 -0.00000 -0.00000 0.00000 -0.00000 1.88049 A17 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A18 1.92854 0.00000 -0.00000 -0.00000 -0.00000 1.92854 A19 1.88931 -0.00000 0.00000 -0.00000 -0.00000 1.88931 A20 1.91747 0.00000 0.00000 -0.00000 -0.00000 1.91747 A21 1.82851 -0.00000 -0.00000 -0.00000 -0.00000 1.82851 A22 1.95349 0.00000 -0.00000 -0.00000 -0.00000 1.95349 A23 1.96026 0.00000 -0.00000 -0.00000 -0.00000 1.96026 A24 1.90570 -0.00000 0.00000 -0.00000 -0.00000 1.90570 A25 1.94711 -0.00000 -0.00000 -0.00000 -0.00000 1.94711 A26 1.86949 0.00000 0.00000 0.00000 0.00000 1.86949 A27 2.08515 0.00000 0.00000 -0.00000 -0.00000 2.08515 A28 2.12375 -0.00000 0.00000 -0.00000 -0.00000 2.12375 A29 2.06941 -0.00000 -0.00000 0.00000 0.00000 2.06941 A30 2.07560 -0.00000 0.00000 0.00000 0.00000 2.07560 A31 2.13280 0.00000 -0.00000 -0.00000 -0.00000 2.13280 A32 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 A33 2.06716 0.00000 -0.00000 0.00000 0.00000 2.06716 A34 2.09113 -0.00000 -0.00000 0.00000 0.00000 2.09113 A35 2.12384 0.00000 0.00000 -0.00000 -0.00000 2.12384 A36 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 A37 2.06723 0.00000 -0.00000 0.00000 0.00000 2.06723 A38 2.14658 0.00000 -0.00000 0.00000 0.00000 2.14658 A39 2.09659 0.00000 -0.00000 0.00000 0.00000 2.09660 A40 2.05565 -0.00000 -0.00000 0.00000 0.00000 2.05565 A41 2.09785 0.00000 -0.00000 0.00000 0.00000 2.09785 A42 2.12842 -0.00000 0.00000 -0.00000 -0.00000 2.12842 A43 2.22259 0.00000 -0.00000 -0.00000 -0.00000 2.22259 A44 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 A45 2.01299 -0.00000 0.00000 -0.00000 -0.00000 2.01299 A46 1.96756 -0.00000 0.00000 -0.00000 -0.00000 1.96756 A47 2.19511 -0.00000 0.00000 -0.00000 -0.00000 2.19511 A48 2.11912 0.00000 -0.00000 0.00000 0.00000 2.11912 A49 1.95000 -0.00000 -0.00000 0.00000 0.00000 1.95000 A50 2.10202 0.00000 0.00000 -0.00000 -0.00000 2.10202 A51 2.23104 0.00000 -0.00000 0.00000 -0.00000 2.23104 A52 2.00000 0.00000 0.00000 -0.00000 0.00000 2.00000 A53 2.09664 -0.00000 0.00000 -0.00000 -0.00000 2.09664 A54 2.18645 0.00000 -0.00000 0.00000 0.00000 2.18645 A55 2.12165 -0.00000 -0.00000 -0.00000 -0.00000 2.12165 A56 2.07935 0.00000 0.00000 0.00000 0.00000 2.07935 A57 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A58 2.10434 0.00000 -0.00000 0.00000 0.00000 2.10434 A59 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A60 2.07160 -0.00000 0.00000 -0.00000 -0.00000 2.07160 A61 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A62 2.10190 0.00000 -0.00000 0.00000 0.00000 2.10190 A63 2.09325 -0.00000 0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A65 2.09105 -0.00000 -0.00000 0.00000 -0.00000 2.09105 A66 2.09284 0.00000 -0.00000 0.00000 0.00000 2.09284 A67 2.08745 -0.00000 -0.00000 -0.00000 -0.00000 2.08745 A68 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A69 2.10282 0.00000 -0.00000 0.00000 0.00000 2.10282 A70 2.10506 0.00000 -0.00000 0.00000 0.00000 2.10506 A71 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A72 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A73 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00726 -0.00000 -0.00000 -0.00000 -0.00000 -0.00726 D2 3.07784 -0.00000 -0.00000 -0.00000 -0.00000 3.07784 D3 0.00029 0.00000 -0.00000 0.00000 -0.00000 0.00029 D4 3.12662 0.00000 -0.00000 0.00000 -0.00000 3.12662 D5 -2.87952 -0.00000 0.00000 -0.00000 -0.00000 -2.87952 D6 -0.81658 -0.00000 0.00000 -0.00000 -0.00000 -0.81659 D7 1.28720 0.00000 0.00000 -0.00000 -0.00000 1.28720 D8 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D9 3.13641 -0.00000 -0.00000 0.00000 -0.00000 3.13641 D10 -0.01131 -0.00000 0.00000 -0.00000 -0.00000 -0.01131 D11 3.12981 0.00000 -0.00000 0.00000 0.00000 3.12981 D12 -0.01206 -0.00000 0.00000 -0.00000 0.00000 -0.01206 D13 -3.02690 -0.00000 -0.00000 0.00000 0.00000 -3.02690 D14 0.00516 0.00000 -0.00000 -0.00000 -0.00000 0.00516 D15 -3.12772 0.00000 0.00000 0.00000 0.00000 -3.12772 D16 0.01550 0.00000 -0.00000 0.00000 0.00000 0.01550 D17 -3.12565 0.00000 -0.00000 -0.00000 -0.00000 -3.12565 D18 3.01723 0.00000 0.00000 -0.00000 0.00000 3.01723 D19 -0.12391 0.00000 0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 0.00000 0.00000 -0.00000 0.00000 1.75012 D21 -0.35969 0.00000 0.00000 -0.00000 0.00000 -0.35969 D22 -2.44819 0.00000 0.00000 -0.00000 0.00000 -2.44819 D23 -1.23814 0.00000 0.00000 0.00000 0.00000 -1.23814 D24 2.93524 -0.00000 0.00000 0.00000 0.00000 2.93524 D25 0.84674 0.00000 0.00000 0.00000 0.00000 0.84674 D26 0.01244 0.00000 0.00000 0.00000 0.00000 0.01244 D27 -3.07544 0.00000 0.00000 0.00000 0.00000 -3.07544 D28 -0.01246 -0.00000 -0.00000 -0.00000 -0.00000 -0.01246 D29 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D30 1.20773 -0.00000 -0.00000 -0.00000 -0.00000 1.20773 D31 -0.88738 -0.00000 -0.00000 0.00000 0.00000 -0.88738 D32 -2.95035 -0.00000 -0.00000 -0.00000 -0.00000 -2.95035 D33 -2.99444 0.00000 -0.00000 -0.00000 -0.00000 -2.99444 D34 1.19364 -0.00000 -0.00000 0.00000 0.00000 1.19364 D35 -0.86933 -0.00000 -0.00000 -0.00000 -0.00000 -0.86933 D36 -0.89401 0.00000 -0.00000 -0.00000 -0.00000 -0.89401 D37 -2.98913 -0.00000 -0.00000 -0.00000 -0.00000 -2.98913 D38 1.23109 -0.00000 -0.00000 -0.00000 -0.00000 1.23109 D39 -0.08429 -0.00000 -0.00000 -0.00000 -0.00000 -0.08429 D40 -3.11844 0.00000 -0.00000 -0.00000 -0.00000 -3.11844 D41 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 D42 -1.10205 -0.00000 -0.00000 -0.00000 -0.00000 -1.10205 D43 -2.24009 -0.00000 -0.00000 -0.00000 -0.00000 -2.24009 D44 1.00894 -0.00000 -0.00000 -0.00000 -0.00000 1.00894 D45 0.13404 0.00000 0.00000 0.00000 0.00000 0.13404 D46 -3.00955 0.00000 0.00000 0.00000 0.00000 -3.00955 D47 -1.91296 0.00000 0.00000 0.00000 0.00000 -1.91296 D48 1.22663 0.00000 0.00000 0.00000 0.00000 1.22663 D49 2.28567 0.00000 0.00000 0.00000 0.00000 2.28567 D50 -0.85792 0.00000 0.00000 0.00000 0.00000 -0.85792 D51 -3.06400 0.00000 0.00000 0.00000 0.00000 -3.06400 D52 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D53 -0.02649 0.00000 -0.00000 0.00000 -0.00000 -0.02649 D54 3.04741 -0.00000 0.00000 0.00000 0.00000 3.04741 D55 0.02297 -0.00000 -0.00000 -0.00000 -0.00000 0.02297 D56 3.11062 -0.00000 -0.00000 -0.00000 -0.00000 3.11062 D57 -3.01212 -0.00000 -0.00000 0.00000 0.00000 -3.01212 D58 0.07553 -0.00000 0.00000 0.00000 0.00000 0.07553 D59 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13736 D60 -0.05393 -0.00000 0.00000 -0.00000 0.00000 -0.05393 D61 0.06111 0.00000 -0.00000 -0.00000 -0.00000 0.06111 D62 -3.13018 0.00000 -0.00000 -0.00000 -0.00000 -3.13018 D63 -3.10520 0.00000 0.00000 -0.00000 -0.00000 -3.10520 D64 0.08696 0.00000 -0.00000 0.00000 -0.00000 0.08696 D65 0.08676 -0.00000 0.00000 -0.00000 -0.00000 0.08676 D66 -3.00426 -0.00000 -0.00000 0.00000 -0.00000 -3.00426 D67 -0.03786 0.00000 -0.00000 0.00000 0.00000 -0.03786 D68 3.05071 0.00000 0.00000 -0.00000 0.00000 3.05071 D69 3.04352 -0.00000 0.00000 -0.00000 -0.00000 3.04351 D70 -0.04286 -0.00000 0.00000 -0.00000 -0.00000 -0.04286 D71 0.06879 0.00000 -0.00000 -0.00000 -0.00000 0.06879 D72 -3.13387 -0.00000 -0.00000 -0.00000 -0.00000 -3.13387 D73 -3.07084 0.00000 -0.00000 -0.00000 -0.00000 -3.07084 D74 0.00968 0.00000 -0.00000 -0.00000 -0.00000 0.00968 D75 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D76 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D77 -3.11810 -0.00000 0.00000 0.00000 0.00000 -3.11810 D78 0.00907 0.00000 0.00000 0.00000 0.00000 0.00907 D79 -2.99514 0.00000 0.00000 -0.00000 0.00000 -2.99514 D80 0.14413 0.00000 0.00000 -0.00000 0.00000 0.14413 D81 0.16162 0.00000 0.00000 -0.00000 0.00000 0.16162 D82 -2.98230 0.00000 0.00000 -0.00000 0.00000 -2.98230 D83 -3.13921 -0.00000 -0.00000 -0.00000 -0.00000 -3.13921 D84 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01442 D85 0.00471 -0.00000 0.00000 -0.00000 0.00000 0.00471 D86 -3.12485 0.00000 0.00000 -0.00000 0.00000 -3.12485 D87 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D88 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D89 -0.00438 -0.00000 -0.00000 0.00000 -0.00000 -0.00438 D90 3.13911 0.00000 -0.00000 -0.00000 -0.00000 3.13911 D91 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D92 -3.13927 0.00000 0.00000 -0.00000 0.00000 -3.13927 D93 3.12799 -0.00000 -0.00000 0.00000 -0.00000 3.12799 D94 -0.00948 -0.00000 -0.00000 0.00000 -0.00000 -0.00948 D95 -0.00147 -0.00000 -0.00000 0.00000 0.00000 -0.00147 D96 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D97 3.13602 -0.00000 -0.00000 0.00000 -0.00000 3.13602 D98 -0.00367 0.00000 -0.00000 0.00000 0.00000 -0.00367 D99 0.00179 -0.00000 0.00000 -0.00000 -0.00000 0.00179 D100 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D101 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D102 -0.00168 -0.00000 -0.00000 0.00000 -0.00000 -0.00168 D103 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D104 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14083 D105 -3.13886 0.00000 0.00000 -0.00000 -0.00000 -3.13886 D106 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.685174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183368 5.330482 7.762775 2 9 0 -0.085430 7.402336 1.271802 3 9 0 2.977823 10.137395 4.855359 4 8 0 2.686744 5.905089 5.076835 5 1 0 1.737200 5.731753 5.019502 6 7 0 4.841349 6.199034 1.554290 7 7 0 4.816786 8.211940 2.588412 8 7 0 4.679060 7.212145 3.487293 9 7 0 1.868452 7.711926 8.779726 10 7 0 -0.065137 9.160818 15.984451 11 6 0 4.913716 7.552479 1.448851 12 6 0 4.684520 6.024110 2.853227 13 6 0 4.398428 7.496470 4.869283 14 6 0 2.892464 7.298139 5.172279 15 6 0 2.048350 8.086322 4.118993 16 6 0 1.300383 7.382525 3.171697 17 6 0 0.629443 8.091651 2.183966 18 6 0 0.632487 9.490157 2.152826 19 6 0 1.408779 10.168299 3.072661 20 6 0 2.117876 9.476112 4.015726 21 6 0 2.532535 7.827718 6.501214 22 6 0 2.184409 7.103450 7.626807 23 6 0 1.763769 5.489007 9.390291 24 6 0 1.641516 6.834696 9.766253 25 6 0 1.279410 7.311334 11.108288 26 6 0 1.204801 6.437422 12.202046 27 6 0 0.858263 6.909007 13.459221 28 6 0 0.582616 8.271999 13.636564 29 6 0 0.658003 9.155934 12.550305 30 6 0 1.004900 8.673826 11.298220 31 6 0 0.225462 8.762346 14.931362 32 1 0 5.049368 8.067150 0.507478 33 1 0 4.572546 5.086231 3.376125 34 1 0 1.275533 6.299616 3.144239 35 1 0 -0.014650 9.994934 1.435337 36 1 0 2.538632 8.905148 6.626076 37 1 0 1.608847 4.611582 10.004472 38 1 0 1.427478 5.381981 12.084695 39 1 0 0.803305 6.231106 14.304467 40 1 0 0.443635 10.209803 12.694345 41 1 0 1.065952 9.347116 10.450040 42 1 0 4.693557 8.525384 5.062599 43 1 0 4.968449 6.820029 5.510599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181417 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808136 4.489775 4.579932 0.966937 0.000000 6 N 6.809151 5.079457 5.466304 4.139692 4.675659 7 N 6.481645 5.140101 3.496886 4.006357 4.641700 8 N 5.296119 5.257846 3.650055 2.864326 3.632323 9 N 2.608569 7.764175 4.744919 4.200674 4.251776 10 N 9.344688 14.817378 11.578859 11.711050 11.629145 11 C 7.228949 5.004533 4.694015 4.564599 5.114181 12 C 5.553426 5.210838 4.882670 2.991606 3.669457 13 C 4.239138 5.749410 2.998800 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570561 3.623169 2.369189 2.466330 2.540025 16 C 5.105736 2.351695 3.638384 2.781073 2.515997 17 C 6.415750 1.348422 4.103206 4.169200 3.851819 18 C 7.153996 2.377100 3.636373 5.061869 4.854259 19 C 6.782450 3.623024 2.375051 4.881072 4.856026 20 C 5.588463 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863569 2.870841 2.397736 2.687210 22 C 1.778174 6.754819 4.185122 2.861951 2.979864 23 C 1.688194 8.543431 6.606591 4.430677 4.377605 24 C 2.563238 8.686786 6.067159 4.893599 4.874145 25 C 3.991662 9.931139 7.068971 6.351105 6.306977 26 C 4.678679 11.048348 8.414702 7.297134 7.236736 27 C 6.057817 12.233851 9.430878 8.638031 8.566640 28 C 6.761385 12.413297 9.291194 9.126805 9.057575 29 C 6.315161 11.438200 8.096729 8.398603 8.342822 30 C 5.006606 10.165361 6.895282 7.014280 6.972400 31 C 8.185336 13.730617 10.535278 10.551470 10.474484 32 H 8.266961 5.233767 5.242260 5.579922 6.064891 33 H 5.001052 5.611529 5.499594 2.668182 3.340146 34 H 4.805649 2.564026 4.533683 2.425304 2.013012 35 H 8.162405 2.598715 4.546619 6.106134 5.838658 36 H 3.767829 6.149179 2.201536 3.379710 3.646068 37 H 2.423241 9.323003 7.676071 5.207362 5.110888 38 H 4.387825 11.103574 8.790951 7.139291 7.080622 39 H 6.746067 13.115334 10.453385 9.423524 9.345163 40 H 7.152260 11.774390 8.238752 9.032638 8.979390 41 H 4.960177 9.452402 5.964918 6.583756 6.558366 42 H 4.878462 6.202426 2.363317 3.300522 4.067712 43 H 3.879139 6.621795 3.923882 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958259 6.875686 6.013247 0.000000 10 N 15.526600 14.289416 13.508652 7.599087 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448605 12 C 1.320012 2.207765 1.346662 6.775127 14.311786 13 C 3.587297 2.426787 1.438573 4.662485 12.092991 14 C 4.253943 3.348794 2.457336 3.772731 11.363100 15 C 4.235611 3.165865 2.843214 4.679206 12.100019 16 C 4.068796 3.659678 3.397660 5.646344 13.007445 17 C 4.660326 4.208549 4.344144 6.721858 13.859255 18 C 5.376268 4.396810 4.831657 6.971767 13.853122 19 C 5.462879 3.959336 4.427810 6.230222 13.034637 20 C 4.920896 3.304463 3.458968 5.086282 12.170264 21 C 5.696955 4.547027 3.751030 2.376137 9.922541 22 C 6.689750 5.791682 4.834322 1.341378 8.896260 23 C 8.448582 7.937307 6.805403 2.307621 7.765954 24 C 8.836252 7.968723 6.985305 1.339503 6.854888 25 C 10.256876 9.268895 8.345479 2.435086 5.385663 26 C 11.254156 10.421963 9.413692 3.711747 4.830757 27 C 12.573640 11.642252 10.683152 4.854156 3.507151 28 C 12.977494 11.831884 10.995993 5.055288 2.592712 29 C 12.130787 10.836324 10.103732 4.215165 3.509461 30 C 10.760442 9.518643 8.754801 2.830863 4.831449 31 C 14.381343 13.180729 12.377575 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869864 16.336798 33 H 2.151667 3.232678 2.131482 6.588270 14.038527 34 H 3.905522 4.062808 3.540395 5.839939 13.223272 35 H 6.164717 5.277445 5.829696 7.918223 14.573092 36 H 6.192623 4.687564 4.159285 2.551691 9.717209 37 H 9.185567 8.845982 7.659161 3.343580 7.697917 38 H 11.100068 10.472606 9.372171 4.067667 5.631661 39 H 13.374372 12.541837 11.532353 5.818086 3.487084 40 H 12.630399 11.191326 10.568565 4.857338 3.490561 41 H 10.163583 8.784224 8.129729 2.471397 5.651882 42 H 4.212123 2.497005 2.050950 4.739195 11.930457 43 H 4.006765 3.240308 2.081169 4.592674 11.854023 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512803 0.000000 14 C 4.244298 3.195718 1.548893 0.000000 15 C 3.952844 3.578306 2.536480 1.563065 0.000000 16 C 4.006652 3.660478 3.534497 2.558158 1.397196 17 C 4.380194 4.600683 4.665878 3.831571 2.399511 18 C 4.751748 5.378013 5.053340 4.362286 2.800221 19 C 4.665175 5.287053 4.393691 3.853250 2.416297 20 C 4.255107 4.455939 3.138226 2.584796 1.395355 21 C 5.592151 4.603461 2.500897 1.475152 2.444645 22 C 6.768890 5.495689 3.558129 2.562021 3.645450 23 C 8.789001 7.179855 5.604538 4.726366 5.883333 24 C 8.966699 7.596503 5.658518 4.783749 5.798588 25 C 10.323326 9.022070 6.977659 6.151286 7.074045 26 C 11.429375 9.983971 8.067853 7.280568 8.292538 27 C 12.692901 11.309748 9.309399 8.541827 9.489059 28 C 12.954400 11.754105 9.593075 8.827680 9.631563 29 C 11.996851 10.956938 8.703028 7.929659 8.611861 30 C 10.655812 9.585328 7.364335 6.556109 7.278409 31 C 14.325558 13.162920 10.966381 10.222353 10.985774 32 H 1.081421 3.132039 4.446880 5.196535 4.695692 33 H 3.148517 1.079619 2.840615 3.307776 3.990484 34 H 4.204805 3.432461 3.763073 2.779292 2.177088 35 H 5.500415 6.313482 6.124506 5.448738 3.885972 36 H 5.854434 5.209569 2.920537 2.195724 2.682595 37 H 9.631701 7.911719 6.517247 5.675856 6.848783 38 H 11.401144 9.810232 8.084539 7.321157 8.435125 39 H 13.561281 12.092872 10.175890 9.428680 10.427647 40 H 12.389678 11.504465 9.177916 8.429473 8.978916 41 H 9.952257 9.046987 6.758338 5.948884 6.529691 42 H 3.748891 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788499 1.092603 2.157026 3.473764 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.578000 4.725468 5.028158 4.300712 3.011113 22 C 4.550537 5.746214 6.170033 5.543928 4.321326 23 C 6.516981 7.745422 8.346850 7.869831 6.701369 24 C 6.626059 7.752116 8.126124 7.481394 6.346067 25 C 7.936938 8.981919 9.239377 8.529378 7.462823 26 C 9.080174 10.170026 10.518249 9.864417 8.779703 27 C 10.307902 11.339417 11.599478 10.899848 9.866928 28 C 10.527098 11.454114 11.548275 10.764504 9.816692 29 C 9.566395 10.420868 10.402881 9.561082 8.664455 30 C 8.233781 9.140542 9.189305 8.369970 7.410607 31 C 11.889032 12.771418 12.805716 12.000239 11.101432 32 H 4.649910 4.727256 4.923511 4.924315 4.783997 33 H 4.002725 5.099201 6.034492 5.994074 5.070065 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972956 4.902971 4.897509 3.936862 2.704989 37 H 7.379707 8.615707 9.295274 8.886345 7.732260 38 H 9.135636 10.295805 10.777344 10.204212 9.074515 39 H 11.203188 12.263702 12.582249 11.917280 10.868135 40 H 9.970373 10.723299 10.567742 9.670058 8.869036 41 H 7.542470 8.372258 8.309761 7.430854 6.521011 42 H 4.049107 4.999166 5.088208 4.177174 2.938360 43 H 4.386521 5.613419 6.099573 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527107 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550881 1.469476 0.000000 26 C 6.016251 4.726102 3.019587 2.506319 1.401997 27 C 7.215336 5.984441 4.403696 3.775847 2.422007 28 C 7.410316 6.328383 5.212582 4.262208 2.792952 29 C 6.470666 5.548282 4.965356 3.755847 2.422418 30 C 5.104981 4.163724 3.789347 2.476813 1.402789 31 C 8.789966 7.742476 6.616994 5.692046 4.222811 32 H 6.505125 7.734439 9.815617 9.942702 11.276569 33 H 4.630721 5.276425 6.649935 7.244433 8.693801 34 H 3.896721 4.643880 6.317327 6.653670 8.028055 35 H 6.070262 7.178498 9.313830 9.062789 10.121377 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082171 2.236079 2.935234 38 H 6.195000 4.838302 2.717418 2.744333 2.167417 39 H 8.150469 6.874560 5.061850 4.654277 3.407217 40 H 6.956485 6.193518 5.911467 4.626011 3.408111 41 H 4.478019 3.775662 4.061406 2.666663 2.150177 42 H 2.688191 3.859129 6.044184 5.856428 7.048452 43 H 2.816103 3.508496 5.205151 5.401786 6.721943 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793925 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417714 13.662149 13.869634 12.864650 11.539752 33 H 9.542762 10.898956 11.460596 10.772730 9.399921 34 H 9.059131 10.341389 10.698566 9.849567 8.496913 35 H 11.404603 12.444224 12.336741 11.166866 10.003063 36 H 6.241812 7.314376 7.305739 6.220622 4.922882 37 H 2.885529 4.216258 5.257746 5.294951 4.305852 38 H 1.085040 2.131933 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413533 2.159208 1.085053 2.150211 41 H 3.399283 3.878489 3.397562 2.148042 1.084645 42 H 8.216003 9.371522 9.511936 8.529304 7.246461 43 H 7.686801 8.948863 9.347463 8.578686 7.255539 31 32 33 34 35 31 C 0.000000 32 H 15.225038 0.000000 33 H 12.881555 4.164418 0.000000 34 H 12.087347 4.931381 3.520848 0.000000 35 H 13.554321 5.497414 6.993168 4.270866 0.000000 36 H 8.622582 6.666579 5.411388 4.528511 5.886481 37 H 6.589145 10.675721 7.276248 7.072718 10.249209 38 H 4.579871 12.424176 9.263806 8.988709 11.694780 39 H 2.670969 14.551873 11.616650 11.170424 13.433166 40 H 2.673383 13.203160 11.407371 10.353074 11.270379 41 H 4.596806 10.787050 8.971712 7.918706 9.102320 42 H 10.835705 4.591917 3.832312 4.507443 6.122403 43 H 10.724705 5.156847 2.778268 4.416800 7.177677 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591197 2.225699 0.000000 39 H 8.313816 4.664945 2.457233 0.000000 40 H 6.550955 6.319273 4.964623 4.307190 0.000000 41 H 4.121507 4.787331 4.304078 4.963376 2.483628 42 H 2.689309 7.018218 8.358115 10.286394 8.896215 43 H 3.390578 6.029847 7.604288 9.748198 9.141702 41 42 43 41 H 0.000000 42 H 6.546700 0.000000 43 H 6.783342 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396540 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4997347053 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4549357642 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2139 445. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3191 1052. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000370 -0.000000043 -0.000000097 2 9 -0.000000637 0.000000158 0.000000228 3 9 -0.000000540 0.000000293 0.000000119 4 8 0.000000002 0.000000242 -0.000000194 5 1 0.000000060 0.000000100 -0.000000120 6 7 -0.000000443 0.000000825 -0.000000417 7 7 -0.000000559 0.000000724 -0.000000222 8 7 -0.000000307 0.000000617 -0.000000303 9 7 0.000000228 -0.000000317 0.000000055 10 7 0.000000747 -0.000001065 0.000000358 11 6 -0.000000624 0.000000811 -0.000000320 12 6 -0.000000207 0.000000689 -0.000000401 13 6 -0.000000175 0.000000485 -0.000000250 14 6 -0.000000188 0.000000214 -0.000000033 15 6 -0.000000304 0.000000142 0.000000109 16 6 -0.000000372 0.000000189 0.000000082 17 6 -0.000000623 0.000000097 0.000000192 18 6 -0.000000913 -0.000000021 0.000000222 19 6 -0.000000724 0.000000820 0.000000314 20 6 -0.000000478 0.000000017 0.000000273 21 6 -0.000000090 0.000000061 0.000000082 22 6 0.000000166 -0.000000005 -0.000000077 23 6 0.000000554 -0.000000256 -0.000000224 24 6 0.000000413 -0.000000224 -0.000000096 25 6 0.000000510 -0.000000480 0.000000067 26 6 0.000000708 -0.000000570 -0.000000020 27 6 0.000000766 -0.000000738 0.000000077 28 6 0.000000646 -0.000000788 0.000000227 29 6 0.000000445 -0.000000675 0.000000295 30 6 0.000000387 -0.000000539 0.000000232 31 6 0.000000751 -0.000000945 0.000000318 32 1 -0.000000779 0.000000933 -0.000000279 33 1 -0.000000046 0.000000624 -0.000000481 34 1 -0.000000242 0.000000208 -0.000000015 35 1 -0.000000950 0.000000208 0.000000425 36 1 -0.000000194 0.000000023 0.000000058 37 1 0.000000739 -0.000000299 -0.000000220 38 1 0.000000841 -0.000000527 -0.000000102 39 1 0.000000968 -0.000000807 0.000000028 40 1 0.000000301 -0.000000720 0.000000417 41 1 0.000000176 -0.000000449 0.000000288 42 1 -0.000000329 0.000000487 -0.000000205 43 1 -0.000000052 0.000000502 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001065 RMS 0.000000455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000079 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 43 DE= 2.46D-11 DEPred=-1.69D-12 R=-1.46D+01 Trust test=-1.46D+01 RLast= 4.58D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00054 0.00235 0.00354 0.00563 0.01017 Eigenvalues --- 0.01271 0.01394 0.01546 0.01623 0.01797 Eigenvalues --- 0.01827 0.01881 0.02003 0.02017 0.02039 Eigenvalues --- 0.02062 0.02069 0.02124 0.02129 0.02168 Eigenvalues --- 0.02169 0.02194 0.02198 0.02199 0.02258 Eigenvalues --- 0.02379 0.02409 0.02435 0.02497 0.02523 Eigenvalues --- 0.02582 0.03995 0.04669 0.05296 0.05514 Eigenvalues --- 0.05700 0.06370 0.06539 0.06920 0.07318 Eigenvalues --- 0.08112 0.08384 0.09353 0.12337 0.12725 Eigenvalues --- 0.14763 0.15572 0.15805 0.15900 0.15976 Eigenvalues --- 0.15996 0.16004 0.16006 0.16062 0.16138 Eigenvalues --- 0.16238 0.16407 0.18711 0.20874 0.22011 Eigenvalues --- 0.22707 0.23053 0.23352 0.23645 0.23903 Eigenvalues --- 0.23984 0.24711 0.24748 0.24848 0.25007 Eigenvalues --- 0.25035 0.25337 0.25879 0.25953 0.25991 Eigenvalues --- 0.27234 0.29917 0.31602 0.33911 0.34310 Eigenvalues --- 0.34397 0.34905 0.35001 0.35246 0.35299 Eigenvalues --- 0.35316 0.35383 0.35450 0.35561 0.35743 Eigenvalues --- 0.35954 0.36065 0.36597 0.39035 0.39421 Eigenvalues --- 0.41222 0.41504 0.41653 0.42001 0.42348 Eigenvalues --- 0.43108 0.44052 0.44828 0.45394 0.45838 Eigenvalues --- 0.45975 0.46440 0.46784 0.47039 0.48588 Eigenvalues --- 0.49314 0.51381 0.52183 0.52441 0.53070 Eigenvalues --- 0.53709 0.54291 0.54360 0.56519 0.57271 Eigenvalues --- 0.60168 0.67922 1.26240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.46315099D-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: 0.47617 0.52383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 -0.00000 -0.00000 0.00000 0.00000 3.36026 R2 3.19022 -0.00000 -0.00000 0.00000 -0.00000 3.19022 R3 2.54815 0.00000 0.00000 -0.00000 -0.00000 2.54815 R4 2.59229 0.00000 0.00000 0.00000 0.00000 2.59230 R5 1.82725 -0.00000 -0.00000 -0.00000 -0.00000 1.82724 R6 2.66714 -0.00000 -0.00000 0.00000 0.00000 2.66714 R7 2.56903 -0.00000 -0.00000 0.00000 0.00000 2.56903 R8 2.49446 0.00000 0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 -0.00000 -0.00000 -0.00000 -0.00000 2.55396 R10 2.49478 0.00000 0.00000 -0.00000 0.00000 2.49478 R11 2.54482 -0.00000 -0.00000 -0.00000 -0.00000 2.54482 R12 2.71851 -0.00000 0.00000 0.00000 0.00000 2.71851 R13 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R14 2.53129 -0.00000 -0.00000 0.00000 0.00000 2.53129 R15 2.19747 -0.00000 -0.00000 0.00000 0.00000 2.19747 R16 2.04359 0.00000 0.00000 -0.00000 -0.00000 2.04359 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92698 0.00000 -0.00000 -0.00000 -0.00000 2.92698 R19 2.05549 -0.00000 -0.00000 -0.00000 -0.00000 2.05549 R20 2.06472 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 R21 2.95376 -0.00000 0.00000 0.00000 0.00000 2.95376 R22 2.78763 -0.00000 -0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 0.00000 -0.00000 0.00000 0.00000 2.64032 R24 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R25 2.62436 -0.00000 -0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 -0.00000 -0.00000 0.00000 -0.00000 2.04760 R27 2.64345 0.00000 -0.00000 0.00000 0.00000 2.64346 R28 2.61070 0.00000 0.00000 0.00000 0.00000 2.61070 R29 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R30 2.58507 0.00000 0.00000 -0.00000 -0.00000 2.58507 R31 2.61351 -0.00000 -0.00000 0.00000 0.00000 2.61351 R32 2.04971 -0.00000 -0.00000 0.00000 0.00000 2.04971 R33 2.65045 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R34 2.04501 -0.00000 -0.00000 -0.00000 -0.00000 2.04501 R35 2.77691 -0.00000 0.00000 0.00000 0.00000 2.77691 R36 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R37 2.65089 -0.00000 0.00000 -0.00000 -0.00000 2.65089 R38 2.62051 -0.00000 -0.00000 0.00000 0.00000 2.62051 R39 2.05043 -0.00000 -0.00000 -0.00000 -0.00000 2.05043 R40 2.64911 -0.00000 -0.00000 0.00000 0.00000 2.64911 R41 2.05017 -0.00000 -0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 -0.00000 -0.00000 0.00000 0.00000 2.65033 R43 2.70204 -0.00000 -0.00000 -0.00000 -0.00000 2.70204 R44 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R45 2.05045 -0.00000 -0.00000 -0.00000 -0.00000 2.05045 R46 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 A1 1.55103 -0.00000 0.00000 -0.00000 -0.00000 1.55103 A2 1.90083 0.00000 0.00000 0.00000 0.00000 1.90084 A3 1.78705 0.00000 -0.00000 -0.00000 -0.00000 1.78705 A4 1.78447 0.00000 -0.00000 0.00000 0.00000 1.78447 A5 1.91671 0.00000 0.00000 -0.00000 -0.00000 1.91671 A6 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A7 2.24911 0.00000 -0.00000 0.00000 0.00000 2.24911 A8 1.95611 -0.00000 -0.00000 0.00000 0.00000 1.95611 A9 2.01136 -0.00000 0.00000 -0.00000 -0.00000 2.01136 A10 2.15077 0.00000 0.00000 0.00000 0.00000 2.15077 A11 2.12102 -0.00000 -0.00000 -0.00000 -0.00000 2.12102 A12 1.92506 -0.00000 -0.00000 0.00000 0.00000 1.92506 A13 2.21936 0.00000 -0.00000 0.00000 0.00000 2.21936 A14 2.13876 0.00000 0.00000 -0.00000 -0.00000 2.13876 A15 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A16 1.88049 0.00000 0.00000 -0.00000 -0.00000 1.88049 A17 1.91743 0.00000 -0.00000 0.00000 0.00000 1.91743 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.88931 0.00000 0.00000 -0.00000 -0.00000 1.88931 A20 1.91747 -0.00000 0.00000 -0.00000 -0.00000 1.91747 A21 1.82851 0.00000 0.00000 -0.00000 -0.00000 1.82851 A22 1.95349 -0.00000 0.00000 0.00000 0.00000 1.95349 A23 1.96026 -0.00000 0.00000 0.00000 0.00000 1.96026 A24 1.90570 0.00000 0.00000 0.00000 0.00000 1.90571 A25 1.94711 0.00000 0.00000 0.00000 0.00000 1.94711 A26 1.86949 -0.00000 -0.00000 -0.00001 -0.00001 1.86948 A27 2.08515 -0.00000 0.00000 0.00000 0.00000 2.08515 A28 2.12375 0.00000 0.00000 0.00000 0.00000 2.12375 A29 2.06941 0.00000 -0.00000 -0.00000 -0.00000 2.06941 A30 2.07560 0.00000 -0.00000 0.00000 0.00000 2.07560 A31 2.13280 -0.00000 0.00000 0.00000 0.00000 2.13280 A32 2.07284 -0.00000 -0.00000 -0.00000 -0.00000 2.07284 A33 2.06716 -0.00000 -0.00000 0.00000 0.00000 2.06716 A34 2.09113 0.00000 -0.00000 0.00000 0.00000 2.09113 A35 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A36 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A37 2.06723 -0.00000 -0.00000 -0.00000 -0.00000 2.06722 A38 2.14658 -0.00000 -0.00000 0.00000 0.00000 2.14658 A39 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09659 A40 2.05565 -0.00000 -0.00000 -0.00000 -0.00000 2.05564 A41 2.09785 -0.00000 -0.00000 -0.00000 -0.00000 2.09785 A42 2.12842 0.00000 0.00000 0.00000 0.00000 2.12842 A43 2.22259 -0.00000 0.00000 0.00000 0.00000 2.22259 A44 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 0.00000 0.00000 0.00000 0.00000 2.01299 A46 1.96756 0.00000 0.00000 -0.00000 -0.00000 1.96756 A47 2.19511 0.00000 0.00000 -0.00000 -0.00000 2.19511 A48 2.11912 -0.00000 -0.00000 0.00000 0.00000 2.11912 A49 1.95000 0.00000 -0.00000 0.00000 0.00000 1.95000 A50 2.10202 -0.00000 0.00000 0.00000 0.00000 2.10202 A51 2.23104 -0.00000 0.00000 -0.00000 -0.00000 2.23104 A52 2.00000 0.00000 -0.00000 0.00000 0.00000 2.00000 A53 2.09664 0.00000 0.00000 0.00000 0.00000 2.09664 A54 2.18645 -0.00000 -0.00000 -0.00000 -0.00000 2.18645 A55 2.12165 0.00000 0.00000 -0.00000 0.00000 2.12165 A56 2.07935 -0.00000 -0.00000 -0.00000 -0.00000 2.07935 A57 2.08218 -0.00000 -0.00000 0.00000 0.00000 2.08218 A58 2.10434 -0.00000 -0.00000 -0.00000 -0.00000 2.10434 A59 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10718 A60 2.07160 -0.00000 0.00000 0.00000 0.00000 2.07160 A61 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A62 2.10190 0.00000 -0.00000 0.00000 0.00000 2.10190 A63 2.09325 -0.00000 0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A65 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A66 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A67 2.08745 -0.00000 0.00000 -0.00000 -0.00000 2.08745 A68 2.09291 -0.00000 0.00000 -0.00000 0.00000 2.09291 A69 2.10282 0.00000 -0.00000 0.00000 0.00000 2.10282 A70 2.10506 0.00000 -0.00000 0.00000 -0.00000 2.10506 A71 2.07833 -0.00000 -0.00000 -0.00000 -0.00000 2.07833 A72 2.09979 -0.00000 0.00000 -0.00000 0.00000 2.09979 A73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D1 -0.00726 0.00000 0.00000 0.00000 0.00000 -0.00726 D2 3.07784 0.00000 0.00000 0.00000 0.00000 3.07784 D3 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D4 3.12662 -0.00000 0.00000 -0.00000 -0.00000 3.12662 D5 -2.87952 0.00000 0.00000 0.00001 0.00001 -2.87951 D6 -0.81659 0.00000 0.00000 0.00001 0.00001 -0.81657 D7 1.28720 -0.00000 0.00000 0.00000 0.00000 1.28720 D8 0.00370 0.00000 -0.00000 0.00000 0.00000 0.00370 D9 3.13641 0.00000 0.00000 0.00000 0.00000 3.13641 D10 -0.01131 0.00000 0.00000 -0.00000 -0.00000 -0.01131 D11 3.12981 -0.00000 -0.00000 -0.00000 -0.00000 3.12981 D12 -0.01206 0.00000 -0.00000 0.00000 0.00000 -0.01206 D13 -3.02690 0.00000 -0.00000 -0.00000 -0.00000 -3.02690 D14 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D15 -3.12772 -0.00000 -0.00000 -0.00000 -0.00000 -3.12772 D16 0.01550 -0.00000 -0.00000 -0.00000 -0.00000 0.01550 D17 -3.12565 0.00000 0.00000 -0.00000 0.00000 -3.12565 D18 3.01723 -0.00000 -0.00000 0.00000 0.00000 3.01724 D19 -0.12391 -0.00000 0.00000 0.00000 0.00000 -0.12391 D20 1.75012 -0.00000 -0.00000 0.00000 0.00000 1.75012 D21 -0.35969 -0.00000 -0.00000 0.00000 0.00000 -0.35969 D22 -2.44819 -0.00000 -0.00000 0.00000 0.00000 -2.44819 D23 -1.23814 -0.00000 -0.00000 -0.00000 -0.00000 -1.23814 D24 2.93524 0.00000 -0.00000 -0.00000 -0.00000 2.93524 D25 0.84674 -0.00000 -0.00000 -0.00000 -0.00000 0.84674 D26 0.01244 -0.00000 -0.00000 -0.00000 -0.00000 0.01244 D27 -3.07544 -0.00000 -0.00000 -0.00000 -0.00000 -3.07544 D28 -0.01246 0.00000 0.00000 0.00000 0.00000 -0.01246 D29 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D30 1.20773 0.00000 0.00000 0.00000 0.00000 1.20774 D31 -0.88738 0.00000 -0.00000 0.00000 0.00000 -0.88738 D32 -2.95035 0.00000 0.00000 0.00000 0.00001 -2.95034 D33 -2.99444 -0.00000 0.00000 0.00000 0.00000 -2.99443 D34 1.19364 -0.00000 -0.00000 -0.00000 -0.00000 1.19364 D35 -0.86933 0.00000 0.00000 0.00000 0.00000 -0.86933 D36 -0.89401 -0.00000 0.00000 0.00000 0.00000 -0.89401 D37 -2.98913 0.00000 0.00000 0.00000 0.00000 -2.98913 D38 1.23109 0.00000 0.00000 0.00000 0.00001 1.23109 D39 -0.08429 0.00000 0.00000 0.00001 0.00001 -0.08428 D40 -3.11844 -0.00000 0.00000 0.00001 0.00001 -3.11844 D41 1.93211 0.00000 0.00000 0.00001 0.00001 1.93212 D42 -1.10205 -0.00000 0.00000 0.00001 0.00001 -1.10204 D43 -2.24009 0.00000 0.00000 0.00001 0.00001 -2.24008 D44 1.00894 0.00000 0.00000 0.00001 0.00001 1.00895 D45 0.13404 -0.00000 -0.00000 -0.00001 -0.00002 0.13402 D46 -3.00955 0.00000 -0.00000 -0.00001 -0.00001 -3.00956 D47 -1.91296 -0.00000 -0.00000 -0.00002 -0.00002 -1.91298 D48 1.22663 -0.00000 -0.00000 -0.00001 -0.00001 1.22662 D49 2.28567 -0.00000 -0.00000 -0.00002 -0.00002 2.28565 D50 -0.85792 -0.00000 -0.00000 -0.00001 -0.00001 -0.85793 D51 -3.06400 -0.00000 -0.00000 -0.00000 -0.00000 -3.06400 D52 0.00990 -0.00000 -0.00000 -0.00000 -0.00000 0.00990 D53 -0.02649 -0.00000 0.00000 0.00000 0.00000 -0.02649 D54 3.04741 0.00000 -0.00000 0.00000 0.00000 3.04741 D55 0.02297 0.00000 0.00000 0.00000 0.00000 0.02298 D56 3.11062 0.00000 0.00000 0.00000 0.00000 3.11063 D57 -3.01212 0.00000 -0.00000 -0.00000 -0.00000 -3.01212 D58 0.07553 0.00000 -0.00000 -0.00000 -0.00000 0.07553 D59 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D60 -0.05393 0.00000 -0.00000 -0.00000 -0.00000 -0.05393 D61 0.06111 -0.00000 0.00000 0.00000 0.00000 0.06111 D62 -3.13018 -0.00000 0.00000 -0.00000 -0.00000 -3.13018 D63 -3.10520 -0.00000 0.00000 -0.00000 -0.00000 -3.10520 D64 0.08696 -0.00000 0.00000 0.00000 0.00000 0.08697 D65 0.08676 0.00000 0.00000 0.00000 0.00000 0.08676 D66 -3.00426 0.00000 0.00000 0.00000 0.00000 -3.00426 D67 -0.03786 -0.00000 -0.00000 -0.00000 -0.00000 -0.03787 D68 3.05071 -0.00000 -0.00000 -0.00000 -0.00000 3.05071 D69 3.04351 0.00000 0.00000 0.00000 0.00000 3.04352 D70 -0.04286 0.00000 0.00000 0.00000 0.00000 -0.04285 D71 0.06879 -0.00000 0.00000 0.00001 0.00001 0.06880 D72 -3.13387 0.00000 0.00000 0.00001 0.00001 -3.13386 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.00968 0.00000 0.00000 0.00000 0.00000 0.00969 D75 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D76 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D77 -3.11810 0.00000 -0.00000 0.00000 0.00000 -3.11810 D78 0.00907 -0.00000 -0.00000 -0.00000 -0.00000 0.00906 D79 -2.99514 -0.00000 -0.00000 0.00000 0.00000 -2.99513 D80 0.14413 -0.00000 -0.00000 0.00001 0.00001 0.14414 D81 0.16162 -0.00000 -0.00000 0.00001 0.00001 0.16163 D82 -2.98230 -0.00000 -0.00000 0.00001 0.00001 -2.98229 D83 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D84 0.01442 0.00000 0.00000 0.00000 0.00000 0.01442 D85 0.00471 0.00000 -0.00000 0.00000 0.00000 0.00471 D86 -3.12485 -0.00000 -0.00000 0.00000 0.00000 -3.12485 D87 3.13948 -0.00000 -0.00000 -0.00000 -0.00000 3.13948 D88 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D89 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D90 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D91 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D92 -3.13927 -0.00000 -0.00000 -0.00000 -0.00000 -3.13927 D93 3.12799 0.00000 0.00000 -0.00000 0.00000 3.12799 D94 -0.00948 0.00000 0.00000 -0.00000 -0.00000 -0.00948 D95 -0.00147 -0.00000 -0.00000 -0.00000 -0.00000 -0.00147 D96 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D97 3.13602 0.00000 0.00000 -0.00000 -0.00000 3.13602 D98 -0.00367 -0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D99 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D100 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D101 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D102 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D103 0.00116 -0.00000 -0.00000 0.00000 0.00000 0.00116 D104 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D105 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D106 0.00080 0.00000 -0.00000 -0.00000 -0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.257092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183384 5.330479 7.762777 2 9 0 -0.085478 7.402341 1.271863 3 9 0 2.977860 10.137388 4.855356 4 8 0 2.686772 5.905083 5.076837 5 1 0 1.737228 5.731746 5.019508 6 7 0 4.841334 6.199037 1.554265 7 7 0 4.816784 8.211941 2.588393 8 7 0 4.679068 7.212143 3.487273 9 7 0 1.868478 7.711925 8.779726 10 7 0 -0.065187 9.160825 15.984430 11 6 0 4.913701 7.552482 1.448829 12 6 0 4.684520 6.024109 2.853203 13 6 0 4.398453 7.496464 4.869267 14 6 0 2.892493 7.298133 5.172281 15 6 0 2.048364 8.086319 4.119009 16 6 0 1.300374 7.382525 3.171729 17 6 0 0.629418 8.091653 2.184011 18 6 0 0.632466 9.490160 2.152870 19 6 0 1.408781 10.168299 3.072689 20 6 0 2.117893 9.476109 4.015739 21 6 0 2.532573 7.827713 6.501218 22 6 0 2.184438 7.103448 7.626809 23 6 0 1.763774 5.489007 9.390290 24 6 0 1.641527 6.834697 9.766252 25 6 0 1.279411 7.311336 11.108283 26 6 0 1.204791 6.437425 12.202041 27 6 0 0.858241 6.909012 13.459212 28 6 0 0.582592 8.272004 13.636551 29 6 0 0.657991 9.155938 12.550292 30 6 0 1.004900 8.673829 11.298211 31 6 0 0.225424 8.762352 14.931344 32 1 0 5.049342 8.067156 0.507456 33 1 0 4.572551 5.086229 3.376100 34 1 0 1.275517 6.299615 3.144272 35 1 0 -0.014686 9.994938 1.435397 36 1 0 2.538679 8.905143 6.626080 37 1 0 1.608839 4.611583 10.004469 38 1 0 1.427469 5.381984 12.084693 39 1 0 0.803274 6.231111 14.304458 40 1 0 0.443622 10.209807 12.694329 41 1 0 1.065960 9.347117 10.450031 42 1 0 4.693586 8.525377 5.062582 43 1 0 4.968481 6.820021 5.510574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181387 0.000000 3 F 5.673682 5.450317 0.000000 4 O 2.792462 4.940140 4.248081 0.000000 5 H 2.808130 4.489765 4.579934 0.966936 0.000000 6 N 6.809164 5.079485 5.466292 4.139694 4.675654 7 N 6.481656 5.140124 3.496872 4.006357 4.641697 8 N 5.296134 5.257862 3.650044 2.864325 3.632318 9 N 2.608569 7.764136 4.744922 4.200675 4.251773 10 N 9.344688 14.817298 11.578864 11.711051 11.629136 11 C 7.228960 5.004563 4.694000 4.564600 5.114176 12 C 5.553442 5.210858 4.882660 2.991607 3.669452 13 C 4.239154 5.749419 2.998793 2.346366 3.196705 14 C 3.329440 4.908405 2.858163 1.411389 1.952318 15 C 4.570550 3.623169 2.369189 2.466331 2.540023 16 C 5.105715 2.351695 3.638384 2.781074 2.515989 17 C 6.415725 1.348422 4.103206 4.169201 3.851811 18 C 7.153974 2.377100 3.636373 5.061870 4.854254 19 C 6.782436 3.623025 2.375051 4.881074 4.856025 20 C 5.588455 4.084632 1.371784 3.768525 3.895216 21 C 2.819511 5.863556 2.870844 2.397737 2.687213 22 C 1.778175 6.754791 4.185125 2.861953 2.979863 23 C 1.688194 8.543386 6.606594 4.430679 4.377597 24 C 2.563238 8.686738 6.067162 4.893601 4.874139 25 C 3.991662 9.931081 7.068974 6.351106 6.306971 26 C 4.678679 11.048287 8.414706 7.297135 7.236729 27 C 6.057817 12.233784 9.430883 8.638033 8.566632 28 C 6.761385 12.413225 9.291198 9.126806 9.057567 29 C 6.315161 11.438130 8.096733 8.398603 8.342814 30 C 5.006606 10.165297 6.895285 7.014281 6.972393 31 C 8.185335 13.730540 10.535283 10.551471 10.474475 32 H 8.266970 5.233801 5.242244 5.579923 6.064886 33 H 5.001071 5.611544 5.499586 2.668181 3.340140 34 H 4.805626 2.564025 4.533683 2.425306 2.012999 35 H 8.162379 2.598714 4.546619 6.106134 5.838652 36 H 3.767829 6.149168 2.201539 3.379711 3.646073 37 H 2.423241 9.322953 7.676074 5.207364 5.110879 38 H 4.387825 11.103519 8.790955 7.139294 7.080616 39 H 6.746067 13.115266 10.453390 9.423526 9.345155 40 H 7.152259 11.774317 8.238756 9.032638 8.979383 41 H 4.960176 9.452341 5.964921 6.583756 6.558360 42 H 4.878477 6.202436 2.363310 3.300522 4.067712 43 H 3.879165 6.621803 3.923876 2.496284 3.444776 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958266 6.875692 6.013257 0.000000 10 N 15.526616 14.289431 13.508673 7.599087 0.000000 11 C 1.359473 1.320183 2.079936 7.939827 15.448617 12 C 1.320012 2.207765 1.346662 6.775138 14.311807 13 C 3.587297 2.426787 1.438573 4.662498 12.093015 14 C 4.253943 3.348793 2.457334 3.772731 11.363101 15 C 4.235614 3.165868 2.843216 4.679190 12.099995 16 C 4.068812 3.659693 3.397671 5.646316 13.007399 17 C 4.660345 4.208566 4.344156 6.721825 13.859191 18 C 5.376280 4.396822 4.831664 6.971733 13.853058 19 C 5.462881 3.959339 4.427811 6.230199 13.034594 20 C 4.920893 3.304459 3.458964 5.086269 12.170243 21 C 5.696956 4.547027 3.751031 2.376137 9.922542 22 C 6.689757 5.791687 4.834331 1.341377 8.896260 23 C 8.448598 7.937320 6.805420 2.307621 7.765953 24 C 8.836264 7.968734 6.985320 1.339503 6.854888 25 C 10.256889 9.268906 8.345496 2.435087 5.385663 26 C 11.254173 10.421978 9.413712 3.711747 4.830757 27 C 12.573658 11.642268 10.683173 4.854157 3.507151 28 C 12.977508 11.831898 10.996012 5.055288 2.592712 29 C 12.130797 10.836334 10.103747 4.215165 3.509461 30 C 10.760451 9.518652 8.754815 2.830864 4.831449 31 C 14.381358 13.180744 12.377595 6.453327 1.162852 32 H 2.151498 2.098891 3.122092 8.869867 16.336806 33 H 2.151667 3.232678 2.131481 6.588282 14.038551 34 H 3.905546 4.062827 3.540411 5.839912 13.223225 35 H 6.164733 5.277460 5.829706 7.918183 14.573011 36 H 6.192620 4.687559 4.159282 2.551692 9.717211 37 H 9.185586 8.845998 7.659181 3.343579 7.697915 38 H 11.100088 10.472622 9.372193 4.067667 5.631661 39 H 13.374393 12.541855 11.532376 5.818086 3.487084 40 H 12.630406 11.191334 10.568579 4.857339 3.490561 41 H 10.163588 8.784228 8.129739 2.471398 5.651882 42 H 4.212122 2.497005 2.050950 4.739209 11.930485 43 H 4.006765 3.240308 2.081170 4.592698 11.854064 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512803 0.000000 14 C 4.244297 3.195718 1.548892 0.000000 15 C 3.952847 3.578308 2.536481 1.563065 0.000000 16 C 4.006669 3.660491 3.534504 2.558159 1.397196 17 C 4.380214 4.600697 4.665885 3.831572 2.399511 18 C 4.751762 5.378021 5.053345 4.362287 2.800221 19 C 4.665177 5.287054 4.393693 3.853251 2.416297 20 C 4.255103 4.455936 3.138225 2.584797 1.395355 21 C 5.592151 4.603463 2.500900 1.475152 2.444638 22 C 6.768895 5.495698 3.558140 2.562022 3.645437 23 C 8.789014 7.179874 5.604558 4.726367 5.883317 24 C 8.966708 7.596519 5.658536 4.783750 5.798571 25 C 10.323336 9.022087 6.977680 6.151287 7.074025 26 C 11.429389 9.983993 8.067875 7.280569 8.292519 27 C 12.692916 11.309770 9.309423 8.541829 9.489038 28 C 12.954412 11.754124 9.593098 8.827681 9.631541 29 C 11.996858 10.956953 8.703048 7.929659 8.611838 30 C 10.655818 9.585341 7.364354 6.556109 7.278387 31 C 14.325569 13.162941 10.966405 10.222354 10.985751 32 H 1.081421 3.132039 4.446880 5.196535 4.695695 33 H 3.148517 1.079619 2.840615 3.307775 3.990485 34 H 4.204828 3.432481 3.763082 2.779293 2.177088 35 H 5.500434 6.313493 6.124511 5.448738 3.885972 36 H 5.854430 5.209567 2.920536 2.195723 2.682590 37 H 9.631717 7.911741 6.517268 5.675858 6.848767 38 H 11.401160 9.810255 8.084562 7.321159 8.435108 39 H 13.561298 12.092897 10.175915 9.428682 10.427627 40 H 12.389682 11.504478 9.177936 8.429473 8.978892 41 H 9.952259 9.046997 6.758354 5.948883 6.529668 42 H 3.748891 3.337331 1.087720 2.182222 2.842587 43 H 4.127623 2.788499 1.092603 2.157025 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789641 2.389479 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577990 4.725457 5.028147 4.300705 3.011109 22 C 4.550516 5.746189 6.170010 5.543913 4.321317 23 C 6.516951 7.745385 8.346815 7.869808 6.701357 24 C 6.626027 7.752076 8.126085 7.481368 6.346052 25 C 7.936901 8.981872 9.239330 8.529346 7.462806 26 C 9.080137 10.169978 10.518202 9.864386 8.779687 27 C 10.307862 11.339364 11.599425 10.899813 9.866910 28 C 10.527056 11.454056 11.548217 10.764465 9.816672 29 C 9.566353 10.420811 10.402823 9.561042 8.664434 30 C 8.233741 9.140490 9.189252 8.369933 7.410587 31 C 11.888987 12.771357 12.805654 12.000198 11.101411 32 H 4.649928 4.727279 4.923527 4.924317 4.783993 33 H 4.002735 5.099211 6.034498 5.994075 5.070062 34 H 1.083542 2.133294 3.402347 3.871640 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972948 4.902961 4.897500 3.936855 2.704985 37 H 7.379676 8.615667 9.295236 8.886320 7.732247 38 H 9.135603 10.295761 10.777301 10.204184 9.074500 39 H 11.203148 12.263649 12.582196 11.917245 10.868117 40 H 9.970329 10.723240 10.567682 9.670016 8.869014 41 H 7.542431 8.372207 8.309708 7.430817 6.520990 42 H 4.049114 4.999175 5.088214 4.177177 2.938360 43 H 4.386527 5.613425 6.099577 5.461292 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550881 1.469476 0.000000 26 C 6.016252 4.726102 3.019587 2.506319 1.401997 27 C 7.215337 5.984441 4.403696 3.775847 2.422007 28 C 7.410317 6.328383 5.212581 4.262208 2.792952 29 C 6.470667 5.548283 4.965356 3.755847 2.422418 30 C 5.104981 4.163724 3.789346 2.476812 1.402789 31 C 8.789967 7.742476 6.616993 5.692046 4.222811 32 H 6.505124 7.734442 9.815627 9.942708 11.276576 33 H 4.630724 5.276436 6.649957 7.244451 8.693821 34 H 3.896712 4.643859 6.317296 6.653638 8.028018 35 H 6.070250 7.178471 9.313788 9.062743 10.121320 36 H 1.084658 2.091184 4.462210 3.866821 4.920987 37 H 4.844537 3.491986 1.082170 2.236079 2.935233 38 H 6.195000 4.838302 2.717418 2.744333 2.167416 39 H 8.150470 6.874560 5.061850 4.654278 3.407217 40 H 6.956486 6.193518 5.911466 4.626011 3.408111 41 H 4.478020 3.775662 4.061405 2.666662 2.150177 42 H 2.688194 3.859141 6.044204 5.856447 7.048474 43 H 2.816108 3.508515 5.205184 5.401817 6.721977 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432060 1.402492 0.000000 30 C 2.420406 2.793925 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417726 13.662160 13.869641 12.864653 11.539755 33 H 9.542786 10.898981 11.460619 10.772748 9.399938 34 H 9.059094 10.341348 10.698523 9.849525 8.496873 35 H 11.404545 12.444158 12.336669 11.166795 10.002999 36 H 6.241813 7.314377 7.305740 6.220624 4.922884 37 H 2.885528 4.216257 5.257745 5.294949 4.305850 38 H 1.085040 2.131933 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413533 2.159208 1.085053 2.150211 41 H 3.399283 3.878489 3.397562 2.148042 1.084645 42 H 8.216028 9.371548 9.511962 8.529328 7.246483 43 H 7.686838 8.948902 9.347502 8.578721 7.255571 31 32 33 34 35 31 C 0.000000 32 H 15.225046 0.000000 33 H 12.881578 4.164418 0.000000 34 H 12.087301 4.931404 3.520864 0.000000 35 H 13.554243 5.497436 6.993175 4.270865 0.000000 36 H 8.622584 6.666574 5.411387 4.528504 5.886469 37 H 6.589144 10.675734 7.276273 7.072685 10.249163 38 H 4.579871 12.424191 9.263833 8.988674 11.694727 39 H 2.670969 14.551887 11.616678 11.170383 13.433100 40 H 2.673383 13.203161 11.407387 10.353030 11.270304 41 H 4.596806 10.787049 8.971725 7.918668 9.102258 42 H 10.835733 4.591916 3.832311 4.507452 6.122410 43 H 10.724745 5.156847 2.778268 4.416808 7.177682 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591197 2.225700 0.000000 39 H 8.313817 4.664945 2.457233 0.000000 40 H 6.550958 6.319271 4.964623 4.307190 0.000000 41 H 4.121509 4.787329 4.304078 4.963376 2.483628 42 H 2.689307 7.018240 8.358139 10.286421 8.896238 43 H 3.390579 6.029883 7.604325 9.748239 9.141735 41 42 43 41 H 0.000000 42 H 6.546719 0.000000 43 H 6.783371 1.784518 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396523 0.0578461 0.0550162 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4999460347 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4551471232 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000009 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3254. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1998 773. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3254. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1710 194. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000426 0.000000120 -0.000000288 2 9 -0.000000581 0.000000174 0.000000188 3 9 -0.000000709 0.000000165 -0.000000053 4 8 0.000000231 0.000000439 -0.000000137 5 1 -0.000000124 0.000000089 -0.000000112 6 7 -0.000000464 0.000000876 -0.000000455 7 7 -0.000000671 0.000000802 -0.000000321 8 7 -0.000000156 0.000000593 -0.000000303 9 7 0.000000220 -0.000000203 -0.000000000 10 7 0.000000846 -0.000001108 0.000000278 11 6 -0.000000488 0.000000791 -0.000000241 12 6 -0.000000287 0.000000626 -0.000000344 13 6 -0.000000241 0.000000517 -0.000000178 14 6 -0.000000437 0.000000042 -0.000000053 15 6 -0.000000442 0.000000170 -0.000000108 16 6 -0.000000378 0.000000123 0.000000104 17 6 -0.000000502 0.000000629 0.000000381 18 6 -0.000000702 -0.000000017 0.000000340 19 6 -0.000001023 0.000000053 0.000000030 20 6 -0.000000322 0.000000414 0.000000515 21 6 -0.000000006 -0.000000036 0.000000040 22 6 0.000000125 -0.000000125 -0.000000104 23 6 0.000000549 -0.000000397 -0.000000130 24 6 0.000000385 -0.000000175 0.000000024 25 6 0.000000511 -0.000000441 0.000000043 26 6 0.000000705 -0.000000527 0.000000088 27 6 0.000000822 -0.000000706 -0.000000004 28 6 0.000000697 -0.000000805 0.000000110 29 6 0.000000411 -0.000000738 0.000000346 30 6 0.000000315 -0.000000517 0.000000215 31 6 0.000000641 -0.000000849 0.000000524 32 1 -0.000000753 0.000000923 -0.000000291 33 1 -0.000000037 0.000000579 -0.000000486 34 1 -0.000000228 0.000000190 -0.000000077 35 1 -0.000000885 0.000000210 0.000000469 36 1 -0.000000201 0.000000063 0.000000103 37 1 0.000000760 -0.000000416 -0.000000152 38 1 0.000000879 -0.000000600 -0.000000102 39 1 0.000000999 -0.000000829 0.000000063 40 1 0.000000282 -0.000000699 0.000000419 41 1 0.000000162 -0.000000431 0.000000254 42 1 -0.000000337 0.000000563 -0.000000165 43 1 0.000000007 0.000000467 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001108 RMS 0.000000463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000069 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 44 DE= -1.18D-11 DEPred=-2.26D-11 R= 5.24D-01 Trust test= 5.24D-01 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00034 0.00203 0.00559 0.00606 0.01084 Eigenvalues --- 0.01254 0.01304 0.01512 0.01580 0.01798 Eigenvalues --- 0.01833 0.01854 0.01940 0.02028 0.02061 Eigenvalues --- 0.02063 0.02104 0.02124 0.02129 0.02169 Eigenvalues --- 0.02170 0.02180 0.02196 0.02200 0.02306 Eigenvalues --- 0.02344 0.02393 0.02417 0.02455 0.02498 Eigenvalues --- 0.02569 0.03923 0.04641 0.05451 0.05502 Eigenvalues --- 0.05766 0.06413 0.06565 0.07302 0.07496 Eigenvalues --- 0.07935 0.08383 0.09235 0.12520 0.12833 Eigenvalues --- 0.15233 0.15552 0.15817 0.15869 0.15986 Eigenvalues --- 0.16004 0.16005 0.16013 0.16038 0.16169 Eigenvalues --- 0.16190 0.16516 0.18882 0.21141 0.21994 Eigenvalues --- 0.22766 0.23039 0.23331 0.23563 0.23854 Eigenvalues --- 0.23974 0.24607 0.24772 0.24792 0.24908 Eigenvalues --- 0.25044 0.25401 0.25753 0.25928 0.26146 Eigenvalues --- 0.27058 0.29981 0.32045 0.33846 0.34351 Eigenvalues --- 0.34408 0.34904 0.35037 0.35263 0.35300 Eigenvalues --- 0.35322 0.35383 0.35471 0.35557 0.35743 Eigenvalues --- 0.35957 0.36048 0.36524 0.37391 0.40065 Eigenvalues --- 0.40907 0.41548 0.41613 0.42089 0.42343 Eigenvalues --- 0.43154 0.43929 0.44778 0.44901 0.45413 Eigenvalues --- 0.45776 0.46468 0.46636 0.46926 0.48456 Eigenvalues --- 0.48797 0.51483 0.52219 0.52602 0.53002 Eigenvalues --- 0.53611 0.53987 0.54487 0.56514 0.57681 Eigenvalues --- 0.60064 0.67046 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.42807443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.00751 -0.00751 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 -0.00000 0.00000 0.00000 0.00000 3.36026 R2 3.19022 0.00000 -0.00000 -0.00000 -0.00000 3.19022 R3 2.54815 0.00000 -0.00000 0.00000 0.00000 2.54815 R4 2.59230 -0.00000 0.00000 0.00000 0.00000 2.59230 R5 1.82724 0.00000 -0.00000 0.00000 0.00000 1.82725 R6 2.66714 -0.00000 0.00000 0.00000 0.00000 2.66714 R7 2.56903 -0.00000 0.00000 0.00000 0.00000 2.56903 R8 2.49446 0.00000 -0.00000 0.00000 0.00000 2.49446 R9 2.55396 0.00000 -0.00000 0.00000 0.00000 2.55396 R10 2.49478 -0.00000 0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 0.00000 -0.00000 0.00000 0.00000 2.54482 R12 2.71851 0.00000 0.00000 -0.00000 -0.00000 2.71851 R13 2.53484 -0.00000 -0.00000 0.00000 0.00000 2.53484 R14 2.53129 -0.00000 0.00000 -0.00000 -0.00000 2.53129 R15 2.19747 -0.00000 0.00000 -0.00000 -0.00000 2.19747 R16 2.04359 0.00000 -0.00000 0.00000 0.00000 2.04359 R17 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92698 0.00000 -0.00000 0.00000 0.00000 2.92698 R19 2.05549 0.00000 -0.00000 0.00000 0.00000 2.05549 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95376 0.00000 0.00000 -0.00000 -0.00000 2.95376 R22 2.78763 -0.00000 -0.00000 0.00000 0.00000 2.78763 R23 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R24 2.63684 0.00000 0.00000 -0.00000 -0.00000 2.63684 R25 2.62436 0.00000 -0.00000 0.00000 0.00000 2.62436 R26 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R27 2.64346 -0.00000 0.00000 -0.00000 -0.00000 2.64345 R28 2.61070 -0.00000 0.00000 -0.00000 -0.00000 2.61070 R29 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R30 2.58507 0.00000 -0.00000 -0.00000 -0.00000 2.58507 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R33 2.65045 0.00000 -0.00000 0.00000 0.00000 2.65045 R34 2.04501 0.00000 -0.00000 0.00000 0.00000 2.04501 R35 2.77691 0.00000 0.00000 0.00000 0.00000 2.77691 R36 2.64939 0.00000 -0.00000 0.00000 0.00000 2.64939 R37 2.65089 0.00000 -0.00000 0.00000 0.00000 2.65089 R38 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R39 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R40 2.64911 -0.00000 0.00000 -0.00000 -0.00000 2.64911 R41 2.05017 0.00000 -0.00000 0.00000 0.00000 2.05017 R42 2.65033 -0.00000 0.00000 -0.00000 -0.00000 2.65033 R43 2.70204 0.00000 -0.00000 0.00000 0.00000 2.70204 R44 2.61881 0.00000 -0.00000 0.00000 0.00000 2.61881 R45 2.05045 0.00000 -0.00000 0.00000 0.00000 2.05045 R46 2.04968 0.00000 -0.00000 0.00000 0.00000 2.04968 A1 1.55103 0.00000 -0.00000 0.00000 0.00000 1.55103 A2 1.90084 -0.00000 0.00000 -0.00000 -0.00000 1.90083 A3 1.78705 0.00000 -0.00000 0.00000 0.00000 1.78705 A4 1.78447 -0.00000 0.00000 0.00000 0.00000 1.78447 A5 1.91671 0.00000 -0.00000 -0.00000 -0.00000 1.91671 A6 2.10902 0.00000 -0.00000 0.00000 0.00000 2.10902 A7 2.24911 -0.00000 0.00000 0.00000 0.00000 2.24911 A8 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A9 2.01136 0.00000 -0.00000 -0.00000 -0.00000 2.01136 A10 2.15077 -0.00000 0.00000 -0.00000 -0.00000 2.15077 A11 2.12102 -0.00000 -0.00000 0.00000 0.00000 2.12102 A12 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A13 2.21936 -0.00000 0.00000 0.00000 0.00000 2.21936 A14 2.13876 0.00000 -0.00000 -0.00000 -0.00000 2.13876 A15 1.93081 0.00000 -0.00000 0.00000 0.00000 1.93081 A16 1.88049 0.00000 -0.00000 -0.00000 -0.00000 1.88049 A17 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.88931 0.00000 -0.00000 0.00000 0.00000 1.88931 A20 1.91747 0.00000 -0.00000 0.00000 0.00000 1.91747 A21 1.82851 0.00000 -0.00000 -0.00000 -0.00000 1.82851 A22 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A23 1.96026 -0.00000 0.00000 -0.00000 -0.00000 1.96026 A24 1.90571 -0.00000 0.00000 -0.00000 -0.00000 1.90570 A25 1.94711 -0.00000 0.00000 -0.00001 -0.00001 1.94711 A26 1.86948 0.00000 -0.00000 0.00001 0.00001 1.86950 A27 2.08515 0.00000 0.00000 -0.00000 -0.00000 2.08515 A28 2.12375 -0.00000 0.00000 0.00000 0.00000 2.12375 A29 2.06941 -0.00000 -0.00000 -0.00000 -0.00000 2.06941 A30 2.07560 -0.00000 0.00000 0.00000 0.00000 2.07560 A31 2.13280 0.00000 0.00000 -0.00000 -0.00000 2.13280 A32 2.07284 -0.00000 -0.00000 0.00000 0.00000 2.07284 A33 2.06716 -0.00000 0.00000 -0.00000 -0.00000 2.06716 A34 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A35 2.12384 0.00000 -0.00000 0.00000 0.00000 2.12384 A36 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 A37 2.06722 0.00000 -0.00000 0.00000 0.00000 2.06723 A38 2.14658 -0.00000 0.00000 0.00000 0.00000 2.14658 A39 2.09659 0.00000 -0.00000 0.00000 0.00000 2.09660 A40 2.05564 0.00000 -0.00000 0.00000 0.00000 2.05565 A41 2.09785 0.00000 -0.00000 0.00000 0.00000 2.09785 A42 2.12842 -0.00000 0.00000 -0.00000 -0.00000 2.12842 A43 2.22259 0.00000 0.00000 -0.00000 -0.00000 2.22259 A44 2.04760 0.00000 -0.00000 0.00000 0.00000 2.04760 A45 2.01299 -0.00000 0.00000 0.00000 0.00000 2.01299 A46 1.96756 0.00000 -0.00000 -0.00000 -0.00000 1.96756 A47 2.19511 -0.00000 -0.00000 -0.00000 -0.00000 2.19510 A48 2.11912 -0.00000 0.00000 0.00000 0.00000 2.11913 A49 1.95000 -0.00000 0.00000 0.00000 0.00000 1.95000 A50 2.10202 0.00000 0.00000 -0.00000 -0.00000 2.10202 A51 2.23104 0.00000 -0.00000 0.00000 0.00000 2.23104 A52 2.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00000 A53 2.09664 -0.00000 0.00000 -0.00000 -0.00000 2.09664 A54 2.18645 0.00000 -0.00000 0.00000 0.00000 2.18645 A55 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A56 2.07935 0.00000 -0.00000 -0.00000 -0.00000 2.07935 A57 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A58 2.10434 -0.00000 -0.00000 0.00000 0.00000 2.10434 A59 2.10718 0.00000 -0.00000 0.00000 0.00000 2.10718 A60 2.07160 -0.00000 0.00000 -0.00000 -0.00000 2.07160 A61 2.08803 0.00000 -0.00000 0.00000 0.00000 2.08803 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.09325 -0.00000 -0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A65 2.09105 0.00000 -0.00000 -0.00000 -0.00000 2.09105 A66 2.09284 -0.00000 -0.00000 0.00000 0.00000 2.09284 A67 2.08745 0.00000 -0.00000 0.00000 0.00000 2.08745 A68 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A69 2.10282 -0.00000 0.00000 0.00000 0.00000 2.10282 A70 2.10506 -0.00000 -0.00000 0.00000 0.00000 2.10506 A71 2.07833 0.00000 -0.00000 -0.00000 -0.00000 2.07833 A72 2.09979 0.00000 0.00000 -0.00000 -0.00000 2.09979 A73 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D1 -0.00726 -0.00000 0.00000 -0.00000 -0.00000 -0.00726 D2 3.07784 -0.00000 0.00000 -0.00001 -0.00001 3.07783 D3 0.00029 -0.00000 -0.00000 0.00000 0.00000 0.00030 D4 3.12662 0.00000 -0.00000 0.00000 0.00000 3.12662 D5 -2.87951 -0.00000 0.00000 -0.00002 -0.00002 -2.87953 D6 -0.81657 -0.00000 0.00000 -0.00003 -0.00003 -0.81660 D7 1.28720 0.00000 0.00000 -0.00001 -0.00001 1.28719 D8 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D9 3.13641 -0.00000 0.00000 -0.00000 -0.00000 3.13641 D10 -0.01131 0.00000 -0.00000 -0.00000 -0.00000 -0.01131 D11 3.12981 0.00000 -0.00000 0.00000 0.00000 3.12981 D12 -0.01206 -0.00000 0.00000 -0.00000 -0.00000 -0.01206 D13 -3.02690 -0.00000 -0.00000 -0.00000 -0.00000 -3.02690 D14 0.00516 0.00000 -0.00000 -0.00000 -0.00000 0.00516 D15 -3.12772 0.00000 -0.00000 0.00000 0.00000 -3.12772 D16 0.01550 0.00000 -0.00000 0.00000 0.00000 0.01550 D17 -3.12565 0.00000 0.00000 -0.00000 -0.00000 -3.12565 D18 3.01724 0.00000 0.00000 0.00000 0.00000 3.01724 D19 -0.12391 -0.00000 0.00000 -0.00000 0.00000 -0.12391 D20 1.75012 -0.00000 0.00000 0.00000 0.00000 1.75012 D21 -0.35969 -0.00000 0.00000 0.00000 0.00000 -0.35969 D22 -2.44819 0.00000 0.00000 0.00000 0.00000 -2.44818 D23 -1.23814 -0.00000 -0.00000 0.00000 0.00000 -1.23814 D24 2.93524 0.00000 -0.00000 0.00000 0.00000 2.93524 D25 0.84674 0.00000 -0.00000 0.00000 0.00000 0.84674 D26 0.01244 0.00000 -0.00000 0.00000 0.00000 0.01244 D27 -3.07544 0.00000 -0.00000 0.00001 0.00001 -3.07543 D28 -0.01246 -0.00000 0.00000 -0.00000 -0.00000 -0.01246 D29 -3.14043 -0.00000 0.00000 -0.00001 -0.00001 -3.14044 D30 1.20774 -0.00000 0.00000 -0.00000 -0.00000 1.20773 D31 -0.88738 -0.00000 0.00000 0.00000 0.00000 -0.88738 D32 -2.95034 -0.00000 0.00000 -0.00001 -0.00001 -2.95035 D33 -2.99443 0.00000 0.00000 -0.00000 -0.00000 -2.99444 D34 1.19364 0.00000 -0.00000 0.00000 0.00000 1.19364 D35 -0.86933 -0.00000 0.00000 -0.00001 -0.00001 -0.86934 D36 -0.89401 0.00000 0.00000 -0.00000 -0.00000 -0.89402 D37 -2.98913 0.00000 0.00000 0.00000 0.00000 -2.98913 D38 1.23109 -0.00000 0.00000 -0.00001 -0.00001 1.23108 D39 -0.08428 -0.00000 0.00000 -0.00002 -0.00002 -0.08429 D40 -3.11844 -0.00000 0.00000 -0.00001 -0.00001 -3.11845 D41 1.93212 0.00000 0.00000 -0.00002 -0.00002 1.93210 D42 -1.10204 0.00000 0.00000 -0.00001 -0.00001 -1.10206 D43 -2.24008 -0.00000 0.00000 -0.00002 -0.00002 -2.24010 D44 1.00895 -0.00000 0.00000 -0.00002 -0.00002 1.00893 D45 0.13402 0.00000 -0.00000 0.00003 0.00003 0.13406 D46 -3.00956 -0.00000 -0.00000 0.00002 0.00002 -3.00954 D47 -1.91298 0.00000 -0.00000 0.00004 0.00004 -1.91294 D48 1.22662 -0.00000 -0.00000 0.00003 0.00003 1.22665 D49 2.28565 0.00000 -0.00000 0.00004 0.00004 2.28569 D50 -0.85793 0.00000 -0.00000 0.00003 0.00003 -0.85790 D51 -3.06400 0.00000 -0.00000 0.00001 0.00000 -3.06400 D52 0.00990 0.00000 -0.00000 0.00001 0.00001 0.00990 D53 -0.02649 0.00000 0.00000 -0.00000 -0.00000 -0.02649 D54 3.04741 -0.00000 0.00000 0.00000 0.00000 3.04741 D55 0.02298 -0.00000 0.00000 -0.00001 -0.00001 0.02297 D56 3.11063 -0.00000 0.00000 -0.00001 -0.00001 3.11062 D57 -3.01212 0.00000 -0.00000 0.00000 0.00000 -3.01212 D58 0.07553 -0.00000 -0.00000 -0.00000 -0.00000 0.07552 D59 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13736 D60 -0.05393 -0.00000 -0.00000 0.00000 0.00000 -0.05392 D61 0.06111 0.00000 0.00000 -0.00000 -0.00000 0.06111 D62 -3.13018 0.00000 -0.00000 0.00000 0.00000 -3.13018 D63 -3.10520 0.00000 -0.00000 -0.00000 -0.00000 -3.10520 D64 0.08697 0.00000 0.00000 -0.00000 -0.00000 0.08696 D65 0.08676 -0.00000 0.00000 -0.00000 -0.00000 0.08675 D66 -3.00426 -0.00000 0.00000 -0.00001 -0.00001 -3.00427 D67 -0.03787 0.00000 -0.00000 0.00000 0.00000 -0.03786 D68 3.05071 0.00000 -0.00000 0.00001 0.00001 3.05071 D69 3.04352 -0.00000 0.00000 -0.00000 -0.00000 3.04352 D70 -0.04285 -0.00000 0.00000 0.00000 0.00000 -0.04285 D71 0.06880 -0.00000 0.00000 -0.00002 -0.00002 0.06878 D72 -3.13386 -0.00000 0.00000 -0.00002 -0.00002 -3.13388 D73 -3.07084 0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.00969 -0.00000 0.00000 -0.00001 -0.00001 0.00968 D75 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D76 3.13399 0.00000 -0.00000 0.00001 0.00001 3.13399 D77 -3.11810 -0.00000 0.00000 -0.00000 -0.00000 -3.11810 D78 0.00906 0.00000 -0.00000 0.00000 0.00000 0.00907 D79 -2.99513 0.00000 0.00000 -0.00002 -0.00002 -2.99515 D80 0.14414 0.00000 0.00000 -0.00002 -0.00002 0.14412 D81 0.16163 -0.00000 0.00000 -0.00002 -0.00002 0.16160 D82 -2.98229 -0.00000 0.00000 -0.00003 -0.00003 -2.98231 D83 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D84 0.01442 -0.00000 0.00000 -0.00000 -0.00000 0.01441 D85 0.00471 -0.00000 0.00000 -0.00000 -0.00000 0.00471 D86 -3.12485 0.00000 0.00000 -0.00000 -0.00000 -3.12485 D87 3.13948 0.00000 -0.00000 0.00000 0.00000 3.13948 D88 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D89 -0.00438 0.00000 -0.00000 0.00000 0.00000 -0.00438 D90 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D91 -0.00181 0.00000 -0.00000 0.00000 0.00000 -0.00181 D92 -3.13927 0.00000 -0.00000 0.00000 0.00000 -3.13927 D93 3.12799 -0.00000 0.00000 0.00000 0.00000 3.12799 D94 -0.00948 -0.00000 -0.00000 0.00000 0.00000 -0.00947 D95 -0.00147 0.00000 -0.00000 0.00000 0.00000 -0.00147 D96 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D97 3.13602 -0.00000 -0.00000 0.00000 0.00000 3.13602 D98 -0.00367 0.00000 -0.00000 0.00000 0.00000 -0.00367 D99 0.00179 -0.00000 0.00000 -0.00000 -0.00000 0.00179 D100 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D101 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D102 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D103 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D104 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14083 D105 -3.13886 -0.00000 0.00000 -0.00000 -0.00000 -3.13887 D106 0.00080 0.00000 -0.00000 0.00000 0.00000 0.00080 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 0.000054 0.000004 NO Predicted change in Energy=-1.836040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183362 5.330486 7.762775 2 9 0 -0.085389 7.402331 1.271747 3 9 0 2.977786 10.137402 4.855362 4 8 0 2.686715 5.905095 5.076833 5 1 0 1.737171 5.731758 5.019501 6 7 0 4.841367 6.199032 1.554313 7 7 0 4.816793 8.211940 2.588431 8 7 0 4.679052 7.212147 3.487312 9 7 0 1.868425 7.711927 8.779725 10 7 0 -0.065092 9.160811 15.984471 11 6 0 4.913739 7.552477 1.448873 12 6 0 4.684519 6.024110 2.853248 13 6 0 4.398403 7.496475 4.869298 14 6 0 2.892434 7.298145 5.172276 15 6 0 2.048335 8.086325 4.118978 16 6 0 1.300388 7.382525 3.171668 17 6 0 0.629465 8.091649 2.183924 18 6 0 0.632505 9.490154 2.152781 19 6 0 1.408778 10.168299 3.072632 20 6 0 2.117858 9.476115 4.015711 21 6 0 2.532494 7.827724 6.501209 22 6 0 2.184381 7.103454 7.626804 23 6 0 1.763774 5.489008 9.390293 24 6 0 1.641508 6.834696 9.766256 25 6 0 1.279410 7.311331 11.108294 26 6 0 1.204807 6.437418 12.202051 27 6 0 0.858280 6.909002 13.459229 28 6 0 0.582638 8.271994 13.636577 29 6 0 0.658019 9.155931 12.550318 30 6 0 1.004906 8.673824 11.298230 31 6 0 0.225496 8.762340 14.931378 32 1 0 5.049405 8.067147 0.507501 33 1 0 4.572535 5.086233 3.376146 34 1 0 1.275542 6.299616 3.144212 35 1 0 -0.014617 9.994929 1.435278 36 1 0 2.538579 8.905154 6.626069 37 1 0 1.608869 4.611582 10.004477 38 1 0 1.427479 5.381976 12.084696 39 1 0 0.803326 6.231099 14.304474 40 1 0 0.443656 10.209800 12.694362 41 1 0 1.065953 9.347115 10.450051 42 1 0 4.693528 8.525390 5.062614 43 1 0 4.968415 6.820036 5.510622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181449 0.000000 3 F 5.673676 5.450317 0.000000 4 O 2.792458 4.940137 4.248082 0.000000 5 H 2.808141 4.489788 4.579930 0.966936 0.000000 6 N 6.809139 5.079439 5.466317 4.139695 4.675672 7 N 6.481634 5.140089 3.496902 4.006359 4.641710 8 N 5.296102 5.257832 3.650066 2.864327 3.632329 9 N 2.608569 7.764211 4.744917 4.200673 4.251774 10 N 9.344690 14.817453 11.578855 11.711050 11.629150 11 C 7.228939 5.004517 4.694030 4.564602 5.114194 12 C 5.553409 5.210821 4.882680 2.991607 3.669466 13 C 4.239118 5.749402 2.998807 2.346366 3.196707 14 C 3.329437 4.908403 2.858163 1.411389 1.952317 15 C 4.570573 3.623169 2.369189 2.466329 2.540029 16 C 5.105759 2.351695 3.638384 2.781071 2.516008 17 C 6.415777 1.348422 4.103206 4.169199 3.851830 18 C 7.154022 2.377100 3.636374 5.061868 4.854267 19 C 6.782467 3.623024 2.375052 4.881071 4.856030 20 C 5.588472 4.084632 1.371784 3.768523 3.895218 21 C 2.819510 5.863578 2.870838 2.397736 2.687205 22 C 1.778175 6.754845 4.185119 2.861950 2.979862 23 C 1.688194 8.543477 6.606587 4.430676 4.377609 24 C 2.563238 8.686833 6.067156 4.893598 4.874147 25 C 3.991663 9.931194 7.068968 6.351104 6.306980 26 C 4.678679 11.048403 8.414700 7.297133 7.236739 27 C 6.057818 12.233913 9.430875 8.638031 8.566643 28 C 6.761386 12.413364 9.291190 9.126805 9.057580 29 C 6.315162 11.438267 8.096725 8.398603 8.342826 30 C 5.006607 10.165422 6.895278 7.014280 6.972403 31 C 8.185337 13.730689 10.535274 10.551470 10.474488 32 H 8.266953 5.233752 5.242276 5.579925 6.064905 33 H 5.001032 5.611511 5.499601 2.668181 3.340151 34 H 4.805671 2.564027 4.533682 2.425300 2.013026 35 H 8.162435 2.598714 4.546620 6.106133 5.838667 36 H 3.767829 6.149183 2.201531 3.379710 3.646061 37 H 2.423240 9.323055 7.676067 5.207361 5.110895 38 H 4.387826 11.103624 8.790950 7.139291 7.080625 39 H 6.746068 13.115395 10.453382 9.423524 9.345167 40 H 7.152261 11.774460 8.238748 9.032638 8.979395 41 H 4.960178 9.452462 5.964914 6.583756 6.558369 42 H 4.878444 6.202418 2.363326 3.300522 4.067712 43 H 3.879107 6.621787 3.923887 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958255 6.875683 6.013239 0.000000 10 N 15.526588 14.289403 13.508633 7.599087 0.000000 11 C 1.359473 1.320183 2.079937 7.939821 15.448595 12 C 1.320012 2.207765 1.346662 6.775119 14.311768 13 C 3.587297 2.426787 1.438573 4.662472 12.092968 14 C 4.253946 3.348796 2.457337 3.772730 11.363100 15 C 4.235612 3.165867 2.843213 4.679220 12.100042 16 C 4.068787 3.659672 3.397650 5.646369 13.007489 17 C 4.660314 4.208540 4.344134 6.721890 13.859315 18 C 5.376260 4.396804 4.831649 6.971798 13.853185 19 C 5.462878 3.959338 4.427808 6.230245 13.034681 20 C 4.920900 3.304470 3.458970 5.086296 12.170287 21 C 5.696957 4.547030 3.751030 2.376138 9.922541 22 C 6.689746 5.791678 4.834314 1.341378 8.896260 23 C 8.448568 7.937293 6.805383 2.307621 7.765956 24 C 8.836242 7.968714 6.985290 1.339503 6.854888 25 C 10.256866 9.268885 8.345463 2.435086 5.385663 26 C 11.254143 10.421951 9.413674 3.711748 4.830757 27 C 12.573627 11.642239 10.683133 4.854157 3.507150 28 C 12.977483 11.831873 10.995975 5.055288 2.592712 29 C 12.130779 10.836315 10.103716 4.215164 3.509461 30 C 10.760435 9.518636 8.754787 2.830862 4.831449 31 C 14.381332 13.180717 12.377557 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336792 33 H 2.151667 3.232678 2.131482 6.588258 14.038505 34 H 3.905510 4.062800 3.540383 5.839961 13.223312 35 H 6.164704 5.277436 5.829686 7.918260 14.573171 36 H 6.192628 4.687571 4.159290 2.551692 9.717209 37 H 9.185550 8.845965 7.659138 3.343580 7.697919 38 H 11.100054 10.472593 9.372154 4.067670 5.631661 39 H 13.374357 12.541823 11.532333 5.818087 3.487083 40 H 12.630393 11.191318 10.568551 4.857337 3.490562 41 H 10.163579 8.784218 8.129717 2.471394 5.651882 42 H 4.212122 2.497003 2.050949 4.739182 11.930431 43 H 4.006766 3.240307 2.081170 4.592651 11.853984 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512803 0.000000 14 C 4.244301 3.195720 1.548894 0.000000 15 C 3.952846 3.578305 2.536478 1.563064 0.000000 16 C 4.006645 3.660467 3.534491 2.558157 1.397196 17 C 4.380183 4.600670 4.665871 3.831570 2.399511 18 C 4.751741 5.378004 5.053336 4.362285 2.800222 19 C 4.665176 5.287051 4.393690 3.853249 2.416297 20 C 4.255114 4.455941 3.138228 2.584795 1.395355 21 C 5.592154 4.603462 2.500895 1.475152 2.444649 22 C 6.768888 5.495681 3.558117 2.562021 3.645461 23 C 8.788989 7.179836 5.604515 4.726364 5.883349 24 C 8.966692 7.596489 5.658499 4.783748 5.798606 25 C 10.323318 9.022055 6.977640 6.151286 7.074065 26 C 11.429364 9.983954 8.067832 7.280568 8.292557 27 C 12.692890 11.309730 9.309378 8.541827 9.489079 28 C 12.954392 11.754089 9.593053 8.827679 9.631585 29 C 11.996846 10.956924 8.703007 7.929658 8.611883 30 C 10.655807 9.585315 7.364315 6.556109 7.278431 31 C 14.325548 13.162903 10.966359 10.222353 10.985797 32 H 1.081421 3.132039 4.446880 5.196539 4.695695 33 H 3.148517 1.079619 2.840615 3.307776 3.990481 34 H 4.204796 3.432446 3.763064 2.779289 2.177087 35 H 5.500404 6.313470 6.124500 5.448738 3.885973 36 H 5.854441 5.209573 2.920542 2.195724 2.682597 37 H 9.631686 7.911696 6.517221 5.675854 6.848800 38 H 11.401132 9.810213 8.084520 7.321157 8.435143 39 H 13.561269 12.092853 10.175868 9.428679 10.427667 40 H 12.389674 11.504453 9.177896 8.429473 8.978939 41 H 9.952255 9.046977 6.758320 5.948883 6.529713 42 H 3.748890 3.337331 1.087721 2.182223 2.842582 43 H 4.127623 2.788500 1.092603 2.157027 3.473763 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382641 1.367959 0.000000 21 C 3.578007 4.725477 5.028166 4.300718 3.011116 22 C 4.550556 5.746237 6.170055 5.543944 4.321335 23 C 6.517012 7.745461 8.346887 7.869856 6.701383 24 C 6.626090 7.752156 8.126164 7.481422 6.346083 25 C 7.936973 8.981965 9.239424 8.529412 7.462842 26 C 9.080208 10.170072 10.518296 9.864450 8.779721 27 C 10.307939 11.339468 11.599530 10.899884 9.866947 28 C 10.527139 11.454169 11.548331 10.764544 9.816714 29 C 9.566436 10.420924 10.402939 9.561123 8.664477 30 C 8.233819 9.140594 9.189358 8.370008 7.410628 31 C 11.889074 12.771477 12.805776 12.000281 11.101455 32 H 4.649905 4.727247 4.923505 4.924317 4.784005 33 H 4.002714 5.099188 6.034483 5.994070 5.070065 34 H 1.083542 2.133296 3.402347 3.871638 3.399876 35 H 3.401314 2.144245 1.090126 2.176473 3.387514 36 H 3.972959 4.902975 4.897514 3.936864 2.704990 37 H 7.379740 8.615750 9.295315 8.886373 7.732275 38 H 9.135668 10.295846 10.777386 10.204241 9.074531 39 H 11.203224 12.263752 12.582299 11.917315 10.868154 40 H 9.970415 10.723357 10.567803 9.670102 8.869060 41 H 7.542508 8.372310 8.309814 7.430894 6.521033 42 H 4.049101 4.999160 5.088202 4.177172 2.938361 43 H 4.386516 5.613413 6.099569 5.461289 4.173152 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223555 1.402560 0.000000 25 C 4.802302 3.603187 2.550882 1.469476 0.000000 26 C 6.016253 4.726103 3.019587 2.506319 1.401997 27 C 7.215337 5.984442 4.403697 3.775847 2.422007 28 C 7.410316 6.328383 5.212583 4.262208 2.792952 29 C 6.470665 5.548282 4.965358 3.755847 2.422418 30 C 5.104980 4.163723 3.789348 2.476812 1.402789 31 C 8.789966 7.742476 6.616996 5.692046 4.222812 32 H 6.505129 7.734439 9.815608 9.942698 11.276565 33 H 4.630720 5.276415 6.649912 7.244415 8.693782 34 H 3.896726 4.643897 6.317356 6.653699 8.028087 35 H 6.070272 7.178524 9.313875 9.062836 10.121434 36 H 1.084658 2.091184 4.462210 3.866821 4.920987 37 H 4.844537 3.491987 1.082171 2.236080 2.935234 38 H 6.195003 4.838304 2.717418 2.744334 2.167417 39 H 8.150471 6.874561 5.061851 4.654278 3.407217 40 H 6.956484 6.193517 5.911469 4.626011 3.408111 41 H 4.478017 3.775661 4.061408 2.666662 2.150177 42 H 2.688190 3.859118 6.044161 5.856408 7.048431 43 H 2.816099 3.508475 5.205113 5.401754 6.721908 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793925 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417707 13.662141 13.869629 12.864648 11.539752 33 H 9.542740 10.898934 11.460576 10.772712 9.399905 34 H 9.059163 10.341424 10.698603 9.849604 8.496948 35 H 11.404660 12.444288 12.336811 11.166937 10.003128 36 H 6.241814 7.314377 7.305739 6.220621 4.922881 37 H 2.885528 4.216259 5.257749 5.294954 4.305854 38 H 1.085040 2.131933 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159207 1.085053 2.150211 41 H 3.399282 3.878489 3.397562 2.148042 1.084645 42 H 8.215982 9.371499 9.511912 8.529281 7.246439 43 H 7.686765 8.948826 9.347426 8.578650 7.255504 31 32 33 34 35 31 C 0.000000 32 H 15.225033 0.000000 33 H 12.881534 4.164418 0.000000 34 H 12.087386 4.931375 3.520832 0.000000 35 H 13.554396 5.497402 6.993156 4.270866 0.000000 36 H 8.622582 6.666587 5.411390 4.528512 5.886487 37 H 6.589148 10.675709 7.276220 7.072751 10.249258 38 H 4.579871 12.424168 9.263784 8.988738 11.694831 39 H 2.670969 14.551863 11.616626 11.170458 13.433229 40 H 2.673384 13.203161 11.407354 10.353112 11.270454 41 H 4.596806 10.787053 8.971698 7.918741 9.102385 42 H 10.835680 4.591916 3.832312 4.507435 6.122397 43 H 10.724667 5.156847 2.778270 4.416792 7.177673 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591202 2.225696 0.000000 39 H 8.313819 4.664945 2.457232 0.000000 40 H 6.550953 6.319276 4.964623 4.307190 0.000000 41 H 4.121504 4.787334 4.304078 4.963376 2.483628 42 H 2.689316 7.018192 8.358096 10.286371 8.896192 43 H 3.390582 6.029805 7.604255 9.748161 9.141666 41 42 43 41 H 0.000000 42 H 6.546680 0.000000 43 H 6.783310 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396554 0.0578458 0.0550160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4991833154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4543843709 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= -0.000009 0.000005 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2060 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2163 1822. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000408 0.000000073 -0.000000305 2 9 -0.000000619 0.000000170 0.000000218 3 9 -0.000000756 0.000000101 -0.000000137 4 8 0.000000126 0.000000448 -0.000000101 5 1 -0.000000092 0.000000043 -0.000000157 6 7 -0.000000563 0.000000875 -0.000000430 7 7 -0.000000695 0.000000762 -0.000000098 8 7 -0.000000292 0.000000596 -0.000000403 9 7 0.000000151 -0.000000090 0.000000109 10 7 0.000000776 -0.000001089 0.000000305 11 6 -0.000000461 0.000000662 -0.000000272 12 6 -0.000000184 0.000000780 -0.000000291 13 6 -0.000000161 0.000000601 -0.000000362 14 6 -0.000000053 -0.000000148 -0.000000150 15 6 -0.000000505 0.000000523 -0.000000085 16 6 -0.000000425 -0.000000034 0.000000122 17 6 -0.000000554 0.000000077 0.000000289 18 6 -0.000000719 0.000000390 0.000000346 19 6 -0.000000786 0.000000078 0.000000315 20 6 -0.000000294 0.000000481 0.000000398 21 6 -0.000000005 0.000000168 -0.000000019 22 6 0.000000145 -0.000000382 0.000000109 23 6 0.000000525 -0.000000324 -0.000000044 24 6 0.000000520 -0.000000313 -0.000000164 25 6 0.000000504 -0.000000401 0.000000052 26 6 0.000000729 -0.000000597 0.000000130 27 6 0.000000835 -0.000000773 0.000000013 28 6 0.000000640 -0.000000775 0.000000185 29 6 0.000000456 -0.000000721 0.000000259 30 6 0.000000281 -0.000000431 0.000000252 31 6 0.000000721 -0.000000903 0.000000395 32 1 -0.000000781 0.000000932 -0.000000260 33 1 -0.000000043 0.000000567 -0.000000513 34 1 -0.000000226 0.000000202 -0.000000076 35 1 -0.000000956 0.000000223 0.000000432 36 1 -0.000000204 0.000000088 0.000000089 37 1 0.000000694 -0.000000334 -0.000000170 38 1 0.000000865 -0.000000571 -0.000000156 39 1 0.000000982 -0.000000824 0.000000030 40 1 0.000000271 -0.000000693 0.000000404 41 1 0.000000151 -0.000000451 0.000000290 42 1 -0.000000343 0.000000532 -0.000000139 43 1 -0.000000063 0.000000485 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001089 RMS 0.000000462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000064 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 45 DE= -3.00D-11 DEPred=-1.84D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00285 0.00557 0.00622 0.01075 Eigenvalues --- 0.01234 0.01333 0.01485 0.01579 0.01799 Eigenvalues --- 0.01832 0.01890 0.01906 0.02026 0.02058 Eigenvalues --- 0.02065 0.02091 0.02124 0.02130 0.02169 Eigenvalues --- 0.02172 0.02180 0.02196 0.02200 0.02291 Eigenvalues --- 0.02334 0.02381 0.02420 0.02458 0.02482 Eigenvalues --- 0.02560 0.03925 0.04627 0.05427 0.05511 Eigenvalues --- 0.05754 0.06396 0.06564 0.07311 0.07359 Eigenvalues --- 0.07886 0.08384 0.09182 0.12474 0.12837 Eigenvalues --- 0.15087 0.15471 0.15802 0.15869 0.15982 Eigenvalues --- 0.15996 0.16004 0.16006 0.16035 0.16157 Eigenvalues --- 0.16180 0.16498 0.19112 0.21257 0.21995 Eigenvalues --- 0.22703 0.23025 0.23236 0.23523 0.23841 Eigenvalues --- 0.23950 0.24538 0.24716 0.24787 0.24908 Eigenvalues --- 0.25049 0.25370 0.25767 0.25935 0.26069 Eigenvalues --- 0.27045 0.29966 0.32026 0.33891 0.34355 Eigenvalues --- 0.34452 0.34902 0.35054 0.35265 0.35301 Eigenvalues --- 0.35320 0.35379 0.35455 0.35544 0.35738 Eigenvalues --- 0.35943 0.36077 0.36376 0.36866 0.39956 Eigenvalues --- 0.40757 0.41519 0.41693 0.41983 0.42351 Eigenvalues --- 0.43200 0.43981 0.44757 0.44857 0.45416 Eigenvalues --- 0.45683 0.46401 0.46608 0.46909 0.48376 Eigenvalues --- 0.48787 0.51424 0.52209 0.52556 0.52945 Eigenvalues --- 0.53435 0.54030 0.54477 0.56508 0.57521 Eigenvalues --- 0.60063 0.66949 1.26213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-5.49324082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.34055184D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 -0.00000 0.00000 -0.00000 -0.00000 3.36026 R2 3.19022 0.00000 0.00000 0.00000 0.00000 3.19023 R3 2.54815 0.00000 0.00000 -0.00000 -0.00000 2.54815 R4 2.59230 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R5 1.82725 0.00000 0.00000 -0.00000 -0.00000 1.82725 R6 2.66714 -0.00000 0.00000 -0.00000 -0.00000 2.66714 R7 2.56903 -0.00000 0.00000 -0.00000 -0.00000 2.56903 R8 2.49446 -0.00000 0.00000 0.00000 0.00000 2.49446 R9 2.55396 -0.00000 0.00000 -0.00000 -0.00000 2.55396 R10 2.49478 0.00000 0.00000 0.00000 0.00000 2.49478 R11 2.54482 -0.00000 0.00000 -0.00000 -0.00000 2.54482 R12 2.71851 -0.00000 0.00000 0.00000 0.00000 2.71851 R13 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R14 2.53129 -0.00000 0.00000 0.00000 0.00000 2.53129 R15 2.19747 -0.00000 0.00000 -0.00000 -0.00000 2.19747 R16 2.04359 -0.00000 0.00000 -0.00000 -0.00000 2.04359 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92698 -0.00000 0.00000 -0.00000 -0.00000 2.92698 R19 2.05549 0.00000 0.00000 -0.00000 -0.00000 2.05549 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95376 0.00000 0.00000 0.00000 0.00000 2.95376 R22 2.78763 0.00000 0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R24 2.63684 -0.00000 0.00000 0.00000 0.00000 2.63684 R25 2.62436 0.00000 0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R27 2.64345 0.00000 0.00000 0.00000 0.00000 2.64345 R28 2.61070 -0.00000 0.00000 -0.00000 -0.00000 2.61070 R29 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R30 2.58507 -0.00000 0.00000 -0.00000 -0.00000 2.58507 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R33 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R34 2.04501 0.00000 0.00000 0.00000 0.00000 2.04501 R35 2.77691 -0.00000 0.00000 -0.00000 -0.00000 2.77691 R36 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65089 0.00000 0.00000 0.00000 0.00000 2.65089 R38 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R39 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R40 2.64911 0.00000 0.00000 0.00000 0.00000 2.64911 R41 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.65033 0.00000 0.00000 -0.00000 -0.00000 2.65033 R43 2.70204 0.00000 0.00000 0.00000 0.00000 2.70204 R44 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R45 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R46 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 A1 1.55103 -0.00000 0.00000 0.00000 0.00000 1.55103 A2 1.90083 0.00000 0.00000 0.00000 0.00000 1.90084 A3 1.78705 -0.00000 0.00000 -0.00000 -0.00000 1.78705 A4 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A5 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A6 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A7 2.24911 -0.00000 0.00000 -0.00000 -0.00000 2.24911 A8 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A9 2.01136 0.00000 0.00000 0.00000 0.00000 2.01136 A10 2.15077 -0.00000 0.00000 0.00000 0.00000 2.15077 A11 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A12 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A13 2.21936 -0.00000 0.00000 -0.00000 -0.00000 2.21936 A14 2.13876 0.00000 0.00000 0.00000 0.00000 2.13876 A15 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A16 1.88049 0.00000 0.00000 0.00000 0.00000 1.88049 A17 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.88931 0.00000 0.00000 -0.00000 -0.00000 1.88931 A20 1.91747 -0.00000 0.00000 -0.00000 -0.00000 1.91747 A21 1.82851 0.00000 0.00000 0.00000 0.00000 1.82851 A22 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A23 1.96026 -0.00000 0.00000 0.00000 0.00000 1.96026 A24 1.90570 -0.00000 0.00000 0.00000 0.00000 1.90570 A25 1.94711 0.00000 0.00000 0.00000 0.00000 1.94711 A26 1.86950 -0.00000 0.00000 -0.00001 -0.00001 1.86949 A27 2.08515 -0.00000 0.00000 0.00000 0.00000 2.08515 A28 2.12375 -0.00000 0.00000 -0.00000 -0.00000 2.12375 A29 2.06941 0.00000 0.00000 0.00000 0.00000 2.06941 A30 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A31 2.13280 0.00000 0.00000 0.00000 0.00000 2.13280 A32 2.07284 0.00000 0.00000 -0.00000 -0.00000 2.07284 A33 2.06716 0.00000 0.00000 -0.00000 -0.00000 2.06716 A34 2.09113 -0.00000 0.00000 0.00000 0.00000 2.09113 A35 2.12384 0.00000 0.00000 -0.00000 -0.00000 2.12384 A36 2.06820 -0.00000 0.00000 0.00000 0.00000 2.06820 A37 2.06723 0.00000 0.00000 -0.00000 -0.00000 2.06723 A38 2.14658 -0.00000 0.00000 -0.00000 -0.00000 2.14658 A39 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A40 2.05565 0.00000 0.00000 0.00000 0.00000 2.05565 A41 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A42 2.12842 -0.00000 0.00000 -0.00000 -0.00000 2.12842 A43 2.22259 -0.00000 0.00000 0.00000 0.00000 2.22259 A44 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 0.00000 0.00000 -0.00000 -0.00000 2.01299 A46 1.96756 0.00000 0.00000 0.00000 0.00000 1.96756 A47 2.19510 -0.00000 0.00000 0.00000 0.00000 2.19511 A48 2.11913 -0.00000 0.00000 -0.00000 -0.00000 2.11912 A49 1.95000 -0.00000 0.00000 -0.00000 -0.00000 1.95000 A50 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A51 2.23104 0.00000 0.00000 0.00000 0.00000 2.23104 A52 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A53 2.09664 -0.00000 0.00000 -0.00000 -0.00000 2.09664 A54 2.18645 -0.00000 0.00000 -0.00000 -0.00000 2.18645 A55 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A56 2.07935 0.00000 0.00000 0.00000 0.00000 2.07935 A57 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A58 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A59 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A60 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A61 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A62 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A64 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A65 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A66 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A67 2.08745 -0.00000 0.00000 0.00000 0.00000 2.08745 A68 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A69 2.10282 -0.00000 0.00000 -0.00000 -0.00000 2.10282 A70 2.10506 -0.00000 0.00000 -0.00000 -0.00000 2.10506 A71 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A72 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00726 0.00000 0.00000 0.00000 0.00000 -0.00726 D2 3.07783 0.00000 0.00000 0.00001 0.00001 3.07784 D3 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D4 3.12662 -0.00000 0.00000 -0.00000 -0.00000 3.12662 D5 -2.87953 0.00000 0.00000 0.00002 0.00002 -2.87952 D6 -0.81660 0.00000 0.00000 0.00002 0.00002 -0.81658 D7 1.28719 -0.00000 0.00000 0.00001 0.00001 1.28720 D8 0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00370 D9 3.13641 0.00000 0.00000 0.00000 0.00000 3.13641 D10 -0.01131 0.00000 0.00000 0.00000 0.00000 -0.01131 D11 3.12981 0.00000 0.00000 0.00000 0.00000 3.12981 D12 -0.01206 -0.00000 0.00000 -0.00000 -0.00000 -0.01206 D13 -3.02690 0.00000 0.00000 0.00000 0.00000 -3.02690 D14 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D15 -3.12772 -0.00000 0.00000 -0.00000 -0.00000 -3.12772 D16 0.01550 -0.00000 0.00000 -0.00000 -0.00000 0.01550 D17 -3.12565 0.00000 0.00000 0.00000 0.00000 -3.12565 D18 3.01724 -0.00000 0.00000 -0.00000 -0.00000 3.01724 D19 -0.12391 -0.00000 0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 -0.00000 0.00000 -0.00000 -0.00000 1.75012 D21 -0.35969 0.00000 0.00000 -0.00000 -0.00000 -0.35969 D22 -2.44818 -0.00000 0.00000 -0.00000 -0.00000 -2.44819 D23 -1.23814 -0.00000 0.00000 -0.00000 -0.00000 -1.23814 D24 2.93524 0.00000 0.00000 -0.00000 -0.00000 2.93524 D25 0.84674 -0.00000 0.00000 -0.00000 -0.00000 0.84674 D26 0.01244 -0.00000 0.00000 -0.00000 -0.00000 0.01244 D27 -3.07543 -0.00000 0.00000 -0.00001 -0.00001 -3.07544 D28 -0.01246 0.00000 0.00000 0.00000 0.00000 -0.01246 D29 -3.14044 0.00000 0.00000 0.00001 0.00001 -3.14044 D30 1.20773 -0.00000 0.00000 0.00000 0.00000 1.20773 D31 -0.88738 -0.00000 0.00000 -0.00000 -0.00000 -0.88738 D32 -2.95035 0.00000 0.00000 0.00001 0.00001 -2.95035 D33 -2.99444 -0.00000 0.00000 0.00000 0.00000 -2.99443 D34 1.19364 -0.00000 0.00000 -0.00000 -0.00000 1.19364 D35 -0.86934 0.00000 0.00000 0.00001 0.00001 -0.86933 D36 -0.89402 0.00000 0.00000 0.00000 0.00000 -0.89401 D37 -2.98913 0.00000 0.00000 0.00000 0.00000 -2.98913 D38 1.23108 0.00000 0.00000 0.00001 0.00001 1.23109 D39 -0.08429 0.00000 0.00000 0.00001 0.00001 -0.08428 D40 -3.11845 -0.00000 0.00000 0.00001 0.00001 -3.11844 D41 1.93210 0.00000 0.00000 0.00001 0.00001 1.93212 D42 -1.10206 0.00000 0.00000 0.00001 0.00001 -1.10204 D43 -2.24010 0.00000 0.00000 0.00002 0.00002 -2.24008 D44 1.00893 0.00000 0.00000 0.00001 0.00001 1.00894 D45 0.13406 -0.00000 0.00000 -0.00003 -0.00003 0.13403 D46 -3.00954 0.00000 0.00000 -0.00001 -0.00001 -3.00955 D47 -1.91294 -0.00000 0.00000 -0.00003 -0.00003 -1.91297 D48 1.22665 -0.00000 0.00000 -0.00002 -0.00002 1.22663 D49 2.28569 -0.00000 0.00000 -0.00003 -0.00003 2.28566 D50 -0.85790 -0.00000 0.00000 -0.00002 -0.00002 -0.85792 D51 -3.06400 -0.00000 0.00000 -0.00000 -0.00000 -3.06400 D52 0.00990 -0.00000 0.00000 -0.00001 -0.00001 0.00990 D53 -0.02649 -0.00000 0.00000 -0.00000 -0.00000 -0.02649 D54 3.04741 -0.00000 0.00000 -0.00000 -0.00000 3.04741 D55 0.02297 0.00000 0.00000 0.00001 0.00001 0.02298 D56 3.11062 0.00000 0.00000 0.00001 0.00001 3.11062 D57 -3.01212 0.00000 0.00000 0.00000 0.00000 -3.01212 D58 0.07552 0.00000 0.00000 0.00000 0.00000 0.07553 D59 3.13736 0.00000 0.00000 -0.00000 -0.00000 3.13736 D60 -0.05392 0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.06111 0.00000 0.00000 0.00000 0.00000 0.06111 D62 -3.13018 0.00000 0.00000 -0.00000 -0.00000 -3.13018 D63 -3.10520 0.00000 0.00000 0.00000 0.00000 -3.10520 D64 0.08696 0.00000 0.00000 0.00000 0.00000 0.08697 D65 0.08675 0.00000 0.00000 0.00000 0.00000 0.08676 D66 -3.00427 0.00000 0.00000 0.00001 0.00001 -3.00426 D67 -0.03786 -0.00000 0.00000 -0.00000 -0.00000 -0.03786 D68 3.05071 -0.00000 0.00000 -0.00001 -0.00001 3.05071 D69 3.04352 -0.00000 0.00000 -0.00000 -0.00000 3.04351 D70 -0.04285 -0.00000 0.00000 -0.00000 -0.00000 -0.04286 D71 0.06878 0.00000 0.00000 0.00001 0.00001 0.06879 D72 -3.13388 0.00000 0.00000 0.00002 0.00002 -3.13386 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.00968 0.00000 0.00000 0.00001 0.00001 0.00969 D75 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D76 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D77 -3.11810 0.00000 0.00000 0.00000 0.00000 -3.11810 D78 0.00907 -0.00000 0.00000 -0.00000 -0.00000 0.00906 D79 -2.99515 -0.00000 0.00000 0.00000 0.00000 -2.99515 D80 0.14412 -0.00000 0.00000 0.00000 0.00000 0.14412 D81 0.16160 0.00000 0.00000 0.00000 0.00000 0.16161 D82 -2.98231 0.00000 0.00000 0.00001 0.00001 -2.98231 D83 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D84 0.01441 0.00000 0.00000 0.00000 0.00000 0.01442 D85 0.00471 0.00000 0.00000 0.00000 0.00000 0.00471 D86 -3.12485 -0.00000 0.00000 -0.00000 -0.00000 -3.12485 D87 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D88 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D89 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D90 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D91 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D92 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13928 D93 3.12799 0.00000 0.00000 0.00000 0.00000 3.12799 D94 -0.00947 0.00000 0.00000 -0.00000 -0.00000 -0.00947 D95 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D96 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D97 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D98 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D99 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D100 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D101 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D102 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D103 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D104 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D105 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13886 D106 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 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 0.000042 0.000004 NO Predicted change in Energy=-1.504848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183382 5.330481 7.762777 2 9 0 -0.085455 7.402332 1.271834 3 9 0 2.977839 10.137392 4.855355 4 8 0 2.686762 5.905086 5.076837 5 1 0 1.737218 5.731748 5.019506 6 7 0 4.841343 6.199039 1.554277 7 7 0 4.816782 8.211944 2.588401 8 7 0 4.679065 7.212147 3.487283 9 7 0 1.868466 7.711925 8.779726 10 7 0 -0.065164 9.160822 15.984440 11 6 0 4.913707 7.552483 1.448839 12 6 0 4.684523 6.024112 2.853215 13 6 0 4.398442 7.496470 4.869275 14 6 0 2.892480 7.298137 5.172280 15 6 0 2.048356 8.086319 4.119002 16 6 0 1.300378 7.382521 3.171714 17 6 0 0.629429 8.091647 2.183990 18 6 0 0.632471 9.490153 2.152849 19 6 0 1.408774 10.168295 3.072675 20 6 0 2.117881 9.476109 4.015732 21 6 0 2.532555 7.827716 6.501216 22 6 0 2.184426 7.103449 7.626808 23 6 0 1.763776 5.489007 9.390291 24 6 0 1.641523 6.834696 9.766253 25 6 0 1.279411 7.311335 11.108285 26 6 0 1.204781 6.437421 12.202041 27 6 0 0.858236 6.909007 13.459214 28 6 0 0.582603 8.272002 13.636557 29 6 0 0.658012 9.155939 12.550301 30 6 0 1.004915 8.673830 11.298218 31 6 0 0.225441 8.762349 14.931353 32 1 0 5.049351 8.067156 0.507466 33 1 0 4.572554 5.086233 3.376113 34 1 0 1.275527 6.299612 3.144256 35 1 0 -0.014675 9.994930 1.435369 36 1 0 2.538655 8.905146 6.626078 37 1 0 1.608849 4.611583 10.004471 38 1 0 1.427445 5.381978 12.084688 39 1 0 0.803262 6.231104 14.304457 40 1 0 0.443655 10.209810 12.694341 41 1 0 1.065983 9.347121 10.450041 42 1 0 4.693570 8.525385 5.062589 43 1 0 4.968467 6.820029 5.510585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181401 0.000000 3 F 5.673681 5.450316 0.000000 4 O 2.792460 4.940140 4.248081 0.000000 5 H 2.808133 4.489770 4.579933 0.966936 0.000000 6 N 6.809157 5.079470 5.466296 4.139693 4.675656 7 N 6.481650 5.140112 3.496877 4.006357 4.641698 8 N 5.296126 5.257854 3.650048 2.864326 3.632320 9 N 2.608569 7.764155 4.744922 4.200674 4.251774 10 N 9.344689 14.817337 11.578863 11.711050 11.629140 11 C 7.228954 5.004547 4.694006 4.564600 5.114178 12 C 5.553434 5.210848 4.882664 2.991607 3.669455 13 C 4.239145 5.749415 2.998795 2.346366 3.196705 14 C 3.329439 4.908404 2.858163 1.411389 1.952317 15 C 4.570555 3.623169 2.369189 2.466331 2.540023 16 C 5.105725 2.351695 3.638383 2.781073 2.515992 17 C 6.415737 1.348422 4.103205 4.169201 3.851814 18 C 7.153984 2.377100 3.636373 5.061870 4.854256 19 C 6.782442 3.623024 2.375051 4.881072 4.856025 20 C 5.588458 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863563 2.870843 2.397736 2.687212 22 C 1.778174 6.754805 4.185124 2.861952 2.979863 23 C 1.688194 8.543407 6.606593 4.430678 4.377601 24 C 2.563238 8.686761 6.067162 4.893599 4.874142 25 C 3.991663 9.931109 7.068974 6.351105 6.306974 26 C 4.678679 11.048311 8.414708 7.297134 7.236730 27 C 6.057817 12.233812 9.430883 8.638032 8.566634 28 C 6.761385 12.413260 9.291197 9.126805 9.057571 29 C 6.315161 11.438169 8.096730 8.398603 8.342820 30 C 5.006607 10.165333 6.895283 7.014280 6.972399 31 C 8.185336 13.730577 10.535281 10.551470 10.474479 32 H 8.266965 5.233782 5.242250 5.579922 6.064887 33 H 5.001062 5.611537 5.499589 2.668182 3.340144 34 H 4.805637 2.564026 4.533683 2.425305 2.013005 35 H 8.162391 2.598715 4.546619 6.106134 5.838654 36 H 3.767829 6.149173 2.201538 3.379710 3.646071 37 H 2.423241 9.322977 7.676073 5.207362 5.110883 38 H 4.387825 11.103536 8.790958 7.139292 7.080614 39 H 6.746067 13.115291 10.453391 9.423525 9.345156 40 H 7.152260 11.774361 8.238752 9.032637 8.979390 41 H 4.960177 9.452380 5.964916 6.583756 6.558368 42 H 4.878470 6.202431 2.363313 3.300522 4.067712 43 H 3.879152 6.621799 3.923879 2.496285 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958262 6.875689 6.013252 0.000000 10 N 15.526608 14.289423 13.508663 7.599087 0.000000 11 C 1.359473 1.320183 2.079937 7.939825 15.448611 12 C 1.320012 2.207765 1.346662 6.775132 14.311797 13 C 3.587297 2.426787 1.438573 4.662492 12.093003 14 C 4.253942 3.348793 2.457335 3.772730 11.363101 15 C 4.235612 3.165865 2.843215 4.679197 12.100006 16 C 4.068804 3.659685 3.397666 5.646329 13.007421 17 C 4.660335 4.208557 4.344150 6.721841 13.859221 18 C 5.376274 4.396815 4.831661 6.971749 13.853089 19 C 5.462879 3.959337 4.427811 6.230209 13.034614 20 C 4.920894 3.304460 3.458966 5.086275 12.170253 21 C 5.696955 4.547027 3.751030 2.376137 9.922542 22 C 6.689754 5.791684 4.834326 1.341377 8.896260 23 C 8.448590 7.937313 6.805412 2.307621 7.765954 24 C 8.836258 7.968729 6.985313 1.339503 6.854888 25 C 10.256882 9.268901 8.345488 2.435086 5.385663 26 C 11.254167 10.421974 9.413706 3.711748 4.830757 27 C 12.573651 11.642263 10.683166 4.854157 3.507151 28 C 12.977501 11.831891 10.996002 5.055288 2.592712 29 C 12.130790 10.836326 10.103737 4.215164 3.509461 30 C 10.760444 9.518644 8.754805 2.830863 4.831449 31 C 14.381351 13.180736 12.377586 6.453327 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336801 33 H 2.151667 3.232678 2.131482 6.588276 14.038540 34 H 3.905533 4.062816 3.540403 5.839925 13.223248 35 H 6.164725 5.277453 5.829702 7.918201 14.573049 36 H 6.192621 4.687561 4.159283 2.551692 9.717210 37 H 9.185576 8.845990 7.659171 3.343580 7.697917 38 H 11.100083 10.472621 9.372189 4.067669 5.631661 39 H 13.374386 12.541851 11.532370 5.818087 3.487084 40 H 12.630399 11.191325 10.568567 4.857337 3.490561 41 H 10.163581 8.784219 8.129728 2.471395 5.651882 42 H 4.212123 2.497005 2.050950 4.739202 11.930471 43 H 4.006765 3.240308 2.081169 4.592686 11.854045 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512803 0.000000 14 C 4.244297 3.195718 1.548893 0.000000 15 C 3.952844 3.578307 2.536481 1.563065 0.000000 16 C 4.006660 3.660485 3.534501 2.558158 1.397196 17 C 4.380203 4.600690 4.665882 3.831571 2.399511 18 C 4.751754 5.378018 5.053343 4.362286 2.800221 19 C 4.665175 5.287054 4.393692 3.853250 2.416297 20 C 4.255105 4.455937 3.138226 2.584796 1.395355 21 C 5.592151 4.603462 2.500898 1.475152 2.444641 22 C 6.768892 5.495693 3.558135 2.562022 3.645443 23 C 8.789007 7.179865 5.604548 4.726366 5.883324 24 C 8.966703 7.596511 5.658528 4.783749 5.798579 25 C 10.323331 9.022079 6.977670 6.151287 7.074035 26 C 11.429384 9.983985 8.067869 7.280570 8.292527 27 C 12.692911 11.309761 9.309415 8.541829 9.489047 28 C 12.954406 11.754115 9.593087 8.827680 9.631551 29 C 11.996852 10.956943 8.703035 7.929658 8.611850 30 C 10.655812 9.585332 7.364340 6.556108 7.278399 31 C 14.325563 13.162931 10.966394 10.222354 10.985762 32 H 1.081421 3.132039 4.446880 5.196535 4.695692 33 H 3.148517 1.079619 2.840615 3.307776 3.990485 34 H 4.204816 3.432471 3.763078 2.779293 2.177088 35 H 5.500425 6.313489 6.124509 5.448738 3.885972 36 H 5.854432 5.209568 2.920536 2.195723 2.682593 37 H 9.631709 7.911730 6.517258 5.675857 6.848775 38 H 11.401157 9.810249 8.084559 7.321160 8.435114 39 H 13.561294 12.092889 10.175909 9.428682 10.427635 40 H 12.389676 11.504468 9.177920 8.429472 8.978905 41 H 9.952252 9.046987 6.758338 5.948881 6.529681 42 H 3.748891 3.337331 1.087720 2.182223 2.842586 43 H 4.127623 2.788499 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577995 4.725462 5.028152 4.300708 3.011111 22 C 4.550526 5.746201 6.170021 5.543920 4.321321 23 C 6.516965 7.745402 8.346831 7.869818 6.701363 24 C 6.626042 7.752095 8.126104 7.481380 6.346059 25 C 7.936919 8.981894 9.239352 8.529361 7.462814 26 C 9.080152 10.169997 10.518221 9.864398 8.779694 27 C 10.307878 11.339386 11.599447 10.899828 9.866918 28 C 10.527076 11.454083 11.548244 10.764483 9.816681 29 C 9.566376 10.420842 10.402854 9.561062 8.664444 30 C 8.233763 9.140519 9.189281 8.369952 7.410597 31 C 11.889008 12.771386 12.805684 12.000217 11.101421 32 H 4.649918 4.727266 4.923518 4.924315 4.783994 33 H 4.002731 5.099207 6.034496 5.994075 5.070064 34 H 1.083542 2.133294 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972952 4.902966 4.897505 3.936858 2.704987 37 H 7.379691 8.615686 9.295254 8.886332 7.732253 38 H 9.135613 10.295774 10.777315 10.204194 9.074506 39 H 11.203162 12.263668 12.582215 11.917258 10.868125 40 H 9.970355 10.723275 10.567716 9.670039 8.869025 41 H 7.542456 8.372240 8.309740 7.430839 6.521001 42 H 4.049111 4.999171 5.088211 4.177176 2.938360 43 H 4.386524 5.613422 6.099575 5.461292 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550881 1.469476 0.000000 26 C 6.016253 4.726103 3.019586 2.506319 1.401997 27 C 7.215337 5.984441 4.403696 3.775847 2.422007 28 C 7.410317 6.328383 5.212582 4.262208 2.792952 29 C 6.470666 5.548282 4.965357 3.755847 2.422418 30 C 5.104980 4.163723 3.789348 2.476813 1.402789 31 C 8.789966 7.742476 6.616994 5.692046 4.222812 32 H 6.505124 7.734440 9.815622 9.942705 11.276572 33 H 4.630723 5.276431 6.649947 7.244443 8.693811 34 H 3.896717 4.643870 6.317311 6.653654 8.028036 35 H 6.070256 7.178484 9.313808 9.062764 10.121347 36 H 1.084658 2.091184 4.462210 3.866821 4.920987 37 H 4.844537 3.491986 1.082171 2.236079 2.935234 38 H 6.195003 4.838303 2.717416 2.744333 2.167417 39 H 8.150471 6.874561 5.061850 4.654278 3.407217 40 H 6.956484 6.193517 5.911468 4.626011 3.408111 41 H 4.478017 3.775661 4.061407 2.666663 2.150177 42 H 2.688192 3.859135 6.044194 5.856438 7.048464 43 H 2.816106 3.508506 5.205169 5.401803 6.721961 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793925 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417722 13.662156 13.869637 12.864649 11.539751 33 H 9.542777 10.898971 11.460608 10.772737 9.399928 34 H 9.059109 10.341365 10.698544 9.849549 8.496896 35 H 11.404568 12.444185 12.336702 11.166832 10.003033 36 H 6.241814 7.314377 7.305739 6.220622 4.922881 37 H 2.885527 4.216257 5.257747 5.294952 4.305853 38 H 1.085040 2.131933 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413533 2.159208 1.085053 2.150211 41 H 3.399283 3.878489 3.397562 2.148042 1.084645 42 H 8.216021 9.371540 9.511949 8.529312 7.246467 43 H 7.686826 8.948888 9.347483 8.578700 7.255551 31 32 33 34 35 31 C 0.000000 32 H 15.225042 0.000000 33 H 12.881567 4.164418 0.000000 34 H 12.087324 4.931391 3.520857 0.000000 35 H 13.554279 5.497425 6.993173 4.270865 0.000000 36 H 8.622583 6.666576 5.411388 4.528508 5.886475 37 H 6.589146 10.675727 7.276261 7.072701 10.249184 38 H 4.579871 12.424188 9.263825 8.988685 11.694744 39 H 2.670969 14.551883 11.616668 11.170398 13.433124 40 H 2.673383 13.203156 11.407376 10.353057 11.270346 41 H 4.596806 10.787044 8.971714 7.918693 9.102296 42 H 10.835719 4.591917 3.832311 4.507448 6.122407 43 H 10.724726 5.156847 2.778267 4.416804 7.177680 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591201 2.225695 0.000000 39 H 8.313819 4.664943 2.457233 0.000000 40 H 6.550954 6.319274 4.964623 4.307190 0.000000 41 H 4.121504 4.787333 4.304078 4.963376 2.483628 42 H 2.689308 7.018230 8.358137 10.286415 8.896219 43 H 3.390579 6.029866 7.604318 9.748227 9.141712 41 42 43 41 H 0.000000 42 H 6.546699 0.000000 43 H 6.783347 1.784518 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396531 0.0578460 0.0550162 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4999242561 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4551253318 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000018 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2899 1247. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2494 1707. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000387 -0.000000055 -0.000000158 2 9 -0.000000602 0.000000176 0.000000217 3 9 -0.000000571 0.000000319 0.000000179 4 8 0.000000092 0.000000286 -0.000000209 5 1 0.000000041 0.000000116 -0.000000093 6 7 -0.000000412 0.000000739 -0.000000403 7 7 -0.000000598 0.000000779 -0.000000250 8 7 -0.000000230 0.000000661 -0.000000324 9 7 0.000000200 -0.000000263 0.000000170 10 7 0.000000805 -0.000001065 0.000000391 11 6 -0.000000570 0.000000868 -0.000000245 12 6 -0.000000283 0.000000617 -0.000000426 13 6 -0.000000206 0.000000494 -0.000000268 14 6 -0.000000276 0.000000124 -0.000000093 15 6 -0.000000399 0.000000281 -0.000000014 16 6 -0.000000355 0.000000213 0.000000104 17 6 -0.000000569 0.000000343 0.000000246 18 6 -0.000000838 0.000000078 0.000000327 19 6 -0.000000805 0.000000279 0.000000220 20 6 -0.000000534 0.000000100 0.000000200 21 6 -0.000000060 0.000000081 0.000000021 22 6 0.000000112 -0.000000060 -0.000000143 23 6 0.000000548 -0.000000251 -0.000000109 24 6 0.000000381 -0.000000270 -0.000000078 25 6 0.000000502 -0.000000523 0.000000058 26 6 0.000000736 -0.000000544 -0.000000009 27 6 0.000000814 -0.000000768 0.000000049 28 6 0.000000660 -0.000000766 0.000000209 29 6 0.000000396 -0.000000670 0.000000297 30 6 0.000000343 -0.000000560 0.000000215 31 6 0.000000703 -0.000000925 0.000000345 32 1 -0.000000757 0.000000931 -0.000000282 33 1 -0.000000041 0.000000622 -0.000000487 34 1 -0.000000233 0.000000187 -0.000000025 35 1 -0.000000885 0.000000170 0.000000432 36 1 -0.000000201 0.000000066 0.000000092 37 1 0.000000775 -0.000000297 -0.000000240 38 1 0.000000871 -0.000000512 -0.000000073 39 1 0.000000998 -0.000000811 0.000000056 40 1 0.000000288 -0.000000720 0.000000421 41 1 0.000000161 -0.000000443 0.000000266 42 1 -0.000000341 0.000000489 -0.000000200 43 1 -0.000000047 0.000000482 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001065 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000032 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 46 DE= 5.05D-11 DEPred=-1.50D-11 R=-3.35D+00 Trust test=-3.35D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00274 0.00558 0.00633 0.01089 Eigenvalues --- 0.01235 0.01371 0.01500 0.01574 0.01799 Eigenvalues --- 0.01834 0.01881 0.01933 0.02030 0.02061 Eigenvalues --- 0.02064 0.02108 0.02124 0.02130 0.02170 Eigenvalues --- 0.02172 0.02176 0.02196 0.02200 0.02308 Eigenvalues --- 0.02315 0.02374 0.02421 0.02459 0.02491 Eigenvalues --- 0.02566 0.03942 0.04635 0.05444 0.05517 Eigenvalues --- 0.05764 0.06380 0.06569 0.07337 0.07455 Eigenvalues --- 0.07925 0.08383 0.09227 0.12519 0.12803 Eigenvalues --- 0.15132 0.15508 0.15811 0.15851 0.15984 Eigenvalues --- 0.15995 0.16005 0.16006 0.16042 0.16150 Eigenvalues --- 0.16184 0.16489 0.19142 0.21156 0.21996 Eigenvalues --- 0.22748 0.23026 0.23353 0.23592 0.23861 Eigenvalues --- 0.23935 0.24580 0.24743 0.24782 0.24916 Eigenvalues --- 0.25054 0.25392 0.25794 0.25947 0.26047 Eigenvalues --- 0.27120 0.29968 0.32207 0.33899 0.34376 Eigenvalues --- 0.34480 0.34899 0.35053 0.35260 0.35300 Eigenvalues --- 0.35321 0.35382 0.35462 0.35553 0.35742 Eigenvalues --- 0.35955 0.36083 0.36480 0.37316 0.39949 Eigenvalues --- 0.40819 0.41540 0.41724 0.42094 0.42354 Eigenvalues --- 0.43228 0.43990 0.44734 0.44864 0.45420 Eigenvalues --- 0.45697 0.46442 0.46618 0.46910 0.48483 Eigenvalues --- 0.48825 0.51462 0.52198 0.52520 0.52953 Eigenvalues --- 0.53472 0.54056 0.54512 0.56509 0.57576 Eigenvalues --- 0.60055 0.67120 1.26217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.66337307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.15895354D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 -0.00000 0.00000 0.00000 0.00000 3.36026 R2 3.19023 -0.00000 0.00000 -0.00000 -0.00000 3.19022 R3 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R4 2.59229 0.00000 0.00000 0.00000 0.00000 2.59229 R5 1.82725 -0.00000 0.00000 0.00000 0.00000 1.82725 R6 2.66714 -0.00000 0.00000 0.00000 0.00000 2.66714 R7 2.56903 0.00000 0.00000 0.00000 0.00000 2.56903 R8 2.49446 -0.00000 0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 0.00000 0.00000 0.00000 0.00000 2.55396 R10 2.49478 -0.00000 0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 0.00000 0.00000 0.00000 0.00000 2.54482 R12 2.71851 0.00000 0.00000 -0.00000 -0.00000 2.71851 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.53129 -0.00000 0.00000 -0.00000 -0.00000 2.53129 R15 2.19747 0.00000 0.00000 0.00000 0.00000 2.19747 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92698 0.00000 0.00000 0.00000 0.00000 2.92698 R19 2.05549 -0.00000 0.00000 0.00000 0.00000 2.05549 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95376 0.00000 0.00000 -0.00000 -0.00000 2.95376 R22 2.78763 0.00000 0.00000 0.00000 0.00000 2.78763 R23 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R24 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R25 2.62436 0.00000 0.00000 0.00000 0.00000 2.62436 R26 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R27 2.64345 -0.00000 0.00000 -0.00000 -0.00000 2.64345 R28 2.61070 -0.00000 0.00000 0.00000 0.00000 2.61070 R29 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R30 2.58507 0.00000 0.00000 0.00000 0.00000 2.58507 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R33 2.65045 -0.00000 0.00000 0.00000 0.00000 2.65045 R34 2.04501 -0.00000 0.00000 -0.00000 -0.00000 2.04501 R35 2.77691 -0.00000 0.00000 -0.00000 -0.00000 2.77691 R36 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R37 2.65089 -0.00000 0.00000 -0.00000 -0.00000 2.65089 R38 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R39 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.64911 0.00000 0.00000 0.00000 0.00000 2.64911 R41 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.65033 -0.00000 0.00000 0.00000 0.00000 2.65033 R43 2.70204 0.00000 0.00000 0.00000 0.00000 2.70204 R44 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R45 2.05045 0.00000 0.00000 -0.00000 -0.00000 2.05045 R46 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 A1 1.55103 -0.00000 0.00000 -0.00000 -0.00000 1.55103 A2 1.90084 -0.00000 0.00000 -0.00000 -0.00000 1.90083 A3 1.78705 -0.00000 0.00000 -0.00000 -0.00000 1.78705 A4 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A5 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A6 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A7 2.24911 -0.00000 0.00000 0.00000 0.00000 2.24911 A8 1.95611 0.00000 0.00000 -0.00000 -0.00000 1.95611 A9 2.01136 0.00000 0.00000 0.00000 0.00000 2.01136 A10 2.15077 -0.00000 0.00000 -0.00000 -0.00000 2.15077 A11 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A12 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A13 2.21936 -0.00000 0.00000 0.00000 0.00000 2.21936 A14 2.13876 0.00000 0.00000 -0.00000 -0.00000 2.13876 A15 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A16 1.88049 -0.00000 0.00000 -0.00000 -0.00000 1.88049 A17 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.88931 -0.00000 0.00000 -0.00000 -0.00000 1.88931 A20 1.91747 0.00000 0.00000 0.00000 0.00000 1.91747 A21 1.82851 -0.00000 0.00000 -0.00000 -0.00000 1.82851 A22 1.95349 0.00000 0.00000 -0.00000 -0.00000 1.95349 A23 1.96026 0.00000 0.00000 -0.00000 -0.00000 1.96026 A24 1.90570 -0.00000 0.00000 -0.00000 -0.00000 1.90570 A25 1.94711 -0.00000 0.00000 -0.00000 -0.00000 1.94711 A26 1.86949 0.00000 0.00000 0.00001 0.00001 1.86949 A27 2.08515 0.00000 0.00000 -0.00000 -0.00000 2.08515 A28 2.12375 -0.00000 0.00000 0.00000 0.00000 2.12375 A29 2.06941 -0.00000 0.00000 -0.00000 -0.00000 2.06941 A30 2.07560 -0.00000 0.00000 0.00000 0.00000 2.07560 A31 2.13280 0.00000 0.00000 -0.00000 -0.00000 2.13280 A32 2.07284 -0.00000 0.00000 0.00000 0.00000 2.07284 A33 2.06716 -0.00000 0.00000 -0.00000 -0.00000 2.06716 A34 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A35 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A36 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 A37 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A38 2.14658 -0.00000 0.00000 0.00000 0.00000 2.14658 A39 2.09660 -0.00000 0.00000 0.00000 0.00000 2.09660 A40 2.05565 0.00000 0.00000 0.00000 0.00000 2.05565 A41 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A42 2.12842 -0.00000 0.00000 0.00000 0.00000 2.12842 A43 2.22259 0.00000 0.00000 -0.00000 -0.00000 2.22259 A44 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 A45 2.01299 -0.00000 0.00000 -0.00000 -0.00000 2.01299 A46 1.96756 -0.00000 0.00000 -0.00000 -0.00000 1.96756 A47 2.19511 0.00000 0.00000 0.00000 0.00000 2.19511 A48 2.11912 -0.00000 0.00000 -0.00000 -0.00000 2.11912 A49 1.95000 0.00000 0.00000 0.00000 0.00000 1.95000 A50 2.10202 -0.00000 0.00000 0.00000 0.00000 2.10202 A51 2.23104 0.00000 0.00000 -0.00000 -0.00000 2.23104 A52 2.00000 -0.00000 0.00000 0.00000 0.00000 2.00000 A53 2.09664 -0.00000 0.00000 0.00000 0.00000 2.09664 A54 2.18645 0.00000 0.00000 -0.00000 -0.00000 2.18645 A55 2.12165 0.00000 0.00000 -0.00000 -0.00000 2.12165 A56 2.07935 -0.00000 0.00000 -0.00000 -0.00000 2.07935 A57 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A58 2.10434 0.00000 0.00000 -0.00000 -0.00000 2.10434 A59 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10718 A60 2.07160 -0.00000 0.00000 0.00000 0.00000 2.07160 A61 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.09325 -0.00000 0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A65 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A66 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A67 2.08745 -0.00000 0.00000 -0.00000 -0.00000 2.08745 A68 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A69 2.10282 0.00000 0.00000 0.00000 0.00000 2.10282 A70 2.10506 0.00000 0.00000 -0.00000 -0.00000 2.10506 A71 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A72 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A73 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00726 -0.00000 0.00000 -0.00000 -0.00000 -0.00726 D2 3.07784 -0.00000 0.00000 -0.00000 -0.00000 3.07784 D3 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D4 3.12662 0.00000 0.00000 -0.00000 -0.00000 3.12662 D5 -2.87952 -0.00000 0.00000 -0.00001 -0.00001 -2.87952 D6 -0.81658 -0.00000 0.00000 -0.00001 -0.00001 -0.81659 D7 1.28720 0.00000 0.00000 -0.00000 -0.00000 1.28720 D8 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D9 3.13641 -0.00000 0.00000 -0.00000 -0.00000 3.13641 D10 -0.01131 -0.00000 0.00000 -0.00000 -0.00000 -0.01131 D11 3.12981 0.00000 0.00000 0.00000 0.00000 3.12981 D12 -0.01206 -0.00000 0.00000 -0.00000 -0.00000 -0.01206 D13 -3.02690 -0.00000 0.00000 0.00000 0.00000 -3.02690 D14 0.00516 0.00000 0.00000 -0.00000 -0.00000 0.00516 D15 -3.12772 0.00000 0.00000 0.00000 0.00000 -3.12772 D16 0.01550 0.00000 0.00000 0.00000 0.00000 0.01550 D17 -3.12565 0.00000 0.00000 -0.00000 -0.00000 -3.12565 D18 3.01724 0.00000 0.00000 -0.00000 -0.00000 3.01724 D19 -0.12391 -0.00000 0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 0.00000 0.00000 0.00000 0.00000 1.75012 D21 -0.35969 -0.00000 0.00000 0.00000 0.00000 -0.35969 D22 -2.44819 0.00000 0.00000 0.00000 0.00000 -2.44819 D23 -1.23814 0.00000 0.00000 0.00000 0.00000 -1.23814 D24 2.93524 -0.00000 0.00000 0.00000 0.00000 2.93524 D25 0.84674 0.00000 0.00000 0.00000 0.00000 0.84674 D26 0.01244 0.00000 0.00000 0.00000 0.00000 0.01244 D27 -3.07544 0.00000 0.00000 0.00001 0.00001 -3.07544 D28 -0.01246 -0.00000 0.00000 -0.00000 -0.00000 -0.01246 D29 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D30 1.20773 -0.00000 0.00000 -0.00000 -0.00000 1.20773 D31 -0.88738 -0.00000 0.00000 -0.00000 -0.00000 -0.88738 D32 -2.95035 -0.00000 0.00000 -0.00000 -0.00000 -2.95035 D33 -2.99443 0.00000 0.00000 -0.00000 -0.00000 -2.99444 D34 1.19364 0.00000 0.00000 -0.00000 -0.00000 1.19364 D35 -0.86933 -0.00000 0.00000 -0.00000 -0.00000 -0.86933 D36 -0.89401 0.00000 0.00000 -0.00000 -0.00000 -0.89402 D37 -2.98913 -0.00000 0.00000 -0.00000 -0.00000 -2.98913 D38 1.23109 -0.00000 0.00000 -0.00000 -0.00000 1.23109 D39 -0.08428 -0.00000 0.00000 -0.00001 -0.00001 -0.08429 D40 -3.11844 0.00000 0.00000 -0.00000 -0.00000 -3.11845 D41 1.93212 -0.00000 0.00000 -0.00001 -0.00001 1.93211 D42 -1.10204 -0.00000 0.00000 -0.00001 -0.00001 -1.10205 D43 -2.24008 -0.00000 0.00000 -0.00001 -0.00001 -2.24009 D44 1.00894 -0.00000 0.00000 -0.00001 -0.00001 1.00893 D45 0.13403 0.00000 0.00000 0.00001 0.00001 0.13405 D46 -3.00955 -0.00000 0.00000 0.00001 0.00001 -3.00955 D47 -1.91297 0.00000 0.00000 0.00002 0.00002 -1.91296 D48 1.22663 -0.00000 0.00000 0.00001 0.00001 1.22664 D49 2.28566 0.00000 0.00000 0.00002 0.00002 2.28568 D50 -0.85792 0.00000 0.00000 0.00001 0.00001 -0.85791 D51 -3.06400 0.00000 0.00000 0.00000 0.00000 -3.06400 D52 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D53 -0.02649 0.00000 0.00000 -0.00000 -0.00000 -0.02649 D54 3.04741 -0.00000 0.00000 0.00000 0.00000 3.04741 D55 0.02298 -0.00000 0.00000 -0.00000 -0.00000 0.02297 D56 3.11062 -0.00000 0.00000 -0.00000 -0.00000 3.11062 D57 -3.01212 -0.00000 0.00000 -0.00000 -0.00000 -3.01212 D58 0.07553 -0.00000 0.00000 -0.00000 -0.00000 0.07553 D59 3.13736 -0.00000 0.00000 0.00000 0.00000 3.13736 D60 -0.05393 -0.00000 0.00000 0.00000 0.00000 -0.05392 D61 0.06111 0.00000 0.00000 -0.00000 -0.00000 0.06111 D62 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D63 -3.10520 0.00000 0.00000 -0.00000 -0.00000 -3.10520 D64 0.08697 -0.00000 0.00000 -0.00000 -0.00000 0.08696 D65 0.08676 -0.00000 0.00000 -0.00000 -0.00000 0.08676 D66 -3.00426 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D67 -0.03786 0.00000 0.00000 0.00000 0.00000 -0.03786 D68 3.05071 0.00000 0.00000 0.00000 0.00000 3.05071 D69 3.04351 0.00000 0.00000 0.00000 0.00000 3.04352 D70 -0.04286 0.00000 0.00000 0.00000 0.00000 -0.04286 D71 0.06879 -0.00000 0.00000 -0.00001 -0.00001 0.06879 D72 -3.13386 -0.00000 0.00000 -0.00001 -0.00001 -3.13388 D73 -3.07084 0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.00969 -0.00000 0.00000 -0.00000 -0.00000 0.00968 D75 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D76 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D77 -3.11810 -0.00000 0.00000 0.00000 0.00000 -3.11810 D78 0.00906 0.00000 0.00000 0.00000 0.00000 0.00907 D79 -2.99515 0.00000 0.00000 0.00003 0.00003 -2.99512 D80 0.14412 0.00000 0.00000 0.00003 0.00003 0.14415 D81 0.16161 0.00000 0.00000 0.00003 0.00003 0.16164 D82 -2.98231 -0.00000 0.00000 0.00002 0.00002 -2.98228 D83 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D84 0.01442 -0.00000 0.00000 0.00000 0.00000 0.01442 D85 0.00471 -0.00000 0.00000 0.00000 0.00000 0.00471 D86 -3.12485 0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D88 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D89 -0.00438 0.00000 0.00000 -0.00000 -0.00000 -0.00438 D90 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D91 -0.00181 -0.00000 0.00000 -0.00000 -0.00000 -0.00181 D92 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13927 D93 3.12799 -0.00000 0.00000 -0.00000 -0.00000 3.12799 D94 -0.00947 -0.00000 0.00000 -0.00000 -0.00000 -0.00948 D95 -0.00147 0.00000 0.00000 -0.00000 -0.00000 -0.00147 D96 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D97 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D98 -0.00367 0.00000 0.00000 -0.00000 -0.00000 -0.00367 D99 0.00179 -0.00000 0.00000 -0.00000 -0.00000 0.00179 D100 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D101 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D102 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D103 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D104 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.13886 -0.00000 0.00000 0.00000 0.00000 -3.13886 D106 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 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 0.000031 0.000004 NO Predicted change in Energy=-4.831024D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183360 5.330483 7.762774 2 9 0 -0.085417 7.402343 1.271784 3 9 0 2.977818 10.137396 4.855362 4 8 0 2.686731 5.905091 5.076834 5 1 0 1.737186 5.731757 5.019500 6 7 0 4.841352 6.199029 1.554297 7 7 0 4.816791 8.211936 2.588419 8 7 0 4.679057 7.212141 3.487300 9 7 0 1.868444 7.711926 8.779726 10 7 0 -0.065123 9.160815 15.984458 11 6 0 4.913725 7.552473 1.448859 12 6 0 4.684516 6.024105 2.853234 13 6 0 4.398420 7.496467 4.869288 14 6 0 2.892454 7.298140 5.172278 15 6 0 2.048347 8.086325 4.118989 16 6 0 1.300384 7.382529 3.171687 17 6 0 0.629452 8.091657 2.183953 18 6 0 0.632498 9.490163 2.152812 19 6 0 1.408786 10.168303 3.072652 20 6 0 2.117875 9.476115 4.015722 21 6 0 2.532522 7.827719 6.501213 22 6 0 2.184398 7.103451 7.626805 23 6 0 1.763766 5.489007 9.390291 24 6 0 1.641512 6.834697 9.766254 25 6 0 1.279410 7.311333 11.108290 26 6 0 1.204823 6.437424 12.202051 27 6 0 0.858289 6.909009 13.459228 28 6 0 0.582623 8.271997 13.636568 29 6 0 0.657988 9.155930 12.550305 30 6 0 1.004882 8.673822 11.298219 31 6 0 0.225473 8.762343 14.931367 32 1 0 5.049383 8.067144 0.507486 33 1 0 4.572536 5.086227 3.376132 34 1 0 1.275532 6.299620 3.144229 35 1 0 -0.014632 9.994941 1.435319 36 1 0 2.538618 8.905150 6.626075 37 1 0 1.608845 4.611583 10.004472 38 1 0 1.427516 5.381987 12.084702 39 1 0 0.803348 6.231110 14.304476 40 1 0 0.443606 10.209796 12.694343 41 1 0 1.065917 9.347110 10.450037 42 1 0 4.693550 8.525381 5.062604 43 1 0 4.968436 6.820025 5.510607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181428 0.000000 3 F 5.673678 5.450317 0.000000 4 O 2.792459 4.940139 4.248081 0.000000 5 H 2.808139 4.489779 4.579931 0.966936 0.000000 6 N 6.809146 5.079452 5.466308 4.139693 4.675662 7 N 6.481642 5.140098 3.496892 4.006358 4.641703 8 N 5.296114 5.257842 3.650059 2.864326 3.632324 9 N 2.608569 7.764187 4.744918 4.200673 4.251776 10 N 9.344688 14.817402 11.578859 11.711050 11.629147 11 C 7.228946 5.004529 4.694020 4.564600 5.114185 12 C 5.553420 5.210833 4.882673 2.991606 3.669459 13 C 4.239131 5.749408 2.998801 2.346366 3.196706 14 C 3.329438 4.908403 2.858163 1.411389 1.952317 15 C 4.570565 3.623169 2.369189 2.466330 2.540026 16 C 5.105743 2.351695 3.638384 2.781073 2.516001 17 C 6.415759 1.348422 4.103206 4.169200 3.851822 18 C 7.154005 2.377100 3.636373 5.061869 4.854262 19 C 6.782455 3.623024 2.375051 4.881072 4.856028 20 C 5.588466 4.084632 1.371783 3.768524 3.895217 21 C 2.819510 5.863572 2.870840 2.397736 2.687209 22 C 1.778175 6.754828 4.185121 2.861951 2.979864 23 C 1.688194 8.543447 6.606590 4.430677 4.377607 24 C 2.563238 8.686802 6.067158 4.893599 4.874146 25 C 3.991662 9.931157 7.068970 6.351105 6.306979 26 C 4.678679 11.048372 8.414699 7.297133 7.236741 27 C 6.057817 12.233877 9.430875 8.638031 8.566644 28 C 6.761385 12.413318 9.291193 9.126805 9.057577 29 C 6.315161 11.438215 8.096731 8.398603 8.342821 30 C 5.006606 10.165373 6.895284 7.014280 6.972398 31 C 8.185336 13.730640 10.535277 10.551470 10.474485 32 H 8.266958 5.233764 5.242265 5.579923 6.064895 33 H 5.001045 5.611524 5.499596 2.668181 3.340146 34 H 4.805656 2.564026 4.533682 2.425303 2.013016 35 H 8.162415 2.598715 4.546619 6.106134 5.838661 36 H 3.767829 6.149180 2.201534 3.379710 3.646066 37 H 2.423241 9.323021 7.676069 5.207362 5.110891 38 H 4.387825 11.103603 8.790945 7.139291 7.080629 39 H 6.746068 13.115363 10.453380 9.423524 9.345169 40 H 7.152259 11.774401 8.238756 9.032638 8.979388 41 H 4.960176 9.452407 5.964923 6.583756 6.558362 42 H 4.878457 6.202423 2.363319 3.300522 4.067712 43 H 3.879129 6.621793 3.923883 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958257 6.875685 6.013244 0.000000 10 N 15.526597 14.289413 13.508647 7.599087 0.000000 11 C 1.359473 1.320183 2.079936 7.939822 15.448602 12 C 1.320012 2.207765 1.346662 6.775124 14.311780 13 C 3.587297 2.426787 1.438573 4.662480 12.092984 14 C 4.253943 3.348795 2.457336 3.772730 11.363100 15 C 4.235612 3.165866 2.843214 4.679210 12.100026 16 C 4.068793 3.659677 3.397657 5.646352 13.007459 17 C 4.660323 4.208547 4.344142 6.721869 13.859274 18 C 5.376266 4.396809 4.831655 6.971777 13.853143 19 C 5.462879 3.959337 4.427810 6.230229 13.034652 20 C 4.920897 3.304465 3.458969 5.086287 12.170273 21 C 5.696956 4.547028 3.751030 2.376137 9.922542 22 C 6.689749 5.791681 4.834320 1.341378 8.896260 23 C 8.448577 7.937302 6.805396 2.307621 7.765954 24 C 8.836248 7.968720 6.985300 1.339503 6.854888 25 C 10.256872 9.268892 8.345474 2.435086 5.385663 26 C 11.254148 10.421955 9.413681 3.711746 4.830757 27 C 12.573633 11.642244 10.683142 4.854156 3.507151 28 C 12.977490 11.831881 10.995987 5.055288 2.592712 29 C 12.130787 10.836326 10.103731 4.215165 3.509461 30 C 10.760442 9.518646 8.754801 2.830864 4.831449 31 C 14.381340 13.180726 12.377570 6.453327 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336797 33 H 2.151667 3.232678 2.131482 6.588265 14.038520 34 H 3.905518 4.062806 3.540392 5.839946 13.223284 35 H 6.164713 5.277443 5.829694 7.918235 14.573117 36 H 6.192625 4.687567 4.159287 2.551691 9.717210 37 H 9.185562 8.845977 7.659154 3.343580 7.697916 38 H 11.100056 10.472592 9.372156 4.067665 5.631661 39 H 13.374362 12.541826 11.532339 5.818085 3.487084 40 H 12.630402 11.191332 10.568568 4.857339 3.490561 41 H 10.163587 8.784231 8.129735 2.471399 5.651882 42 H 4.212123 2.497004 2.050950 4.739190 11.930449 43 H 4.006766 3.240308 2.081169 4.592666 11.854011 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512803 0.000000 14 C 4.244299 3.195719 1.548893 0.000000 15 C 3.952845 3.578306 2.536479 1.563064 0.000000 16 C 4.006651 3.660475 3.534495 2.558157 1.397196 17 C 4.380191 4.600679 4.665876 3.831571 2.399511 18 C 4.751746 5.378010 5.053339 4.362286 2.800221 19 C 4.665176 5.287052 4.393690 3.853249 2.416297 20 C 4.255110 4.455939 3.138226 2.584796 1.395355 21 C 5.592152 4.603461 2.500896 1.475152 2.444646 22 C 6.768890 5.495686 3.558125 2.562021 3.645453 23 C 8.788997 7.179848 5.604530 4.726365 5.883338 24 C 8.966696 7.596498 5.658512 4.783749 5.798594 25 C 10.323323 9.022065 6.977653 6.151286 7.074052 26 C 11.429367 9.983961 8.067840 7.280566 8.292545 27 C 12.692895 11.309738 9.309388 8.541826 9.489066 28 C 12.954398 11.754099 9.593068 8.827680 9.631570 29 C 11.996853 10.956936 8.703026 7.929660 8.611867 30 C 10.655814 9.585327 7.364334 6.556111 7.278415 31 C 14.325555 13.162915 10.966374 10.222353 10.985782 32 H 1.081421 3.132039 4.446880 5.196536 4.695693 33 H 3.148517 1.079619 2.840615 3.307775 3.990483 34 H 4.204803 3.432456 3.763070 2.779291 2.177088 35 H 5.500413 6.313479 6.124504 5.448738 3.885972 36 H 5.854437 5.209570 2.920539 2.195724 2.682596 37 H 9.631697 7.911712 6.517239 5.675856 6.848789 38 H 11.401132 9.810217 8.084522 7.321154 8.435133 39 H 13.561272 12.092860 10.175875 9.428678 10.427656 40 H 12.389683 11.504467 9.177919 8.429476 8.978922 41 H 9.952263 9.046990 6.758343 5.948886 6.529695 42 H 3.748891 3.337331 1.087720 2.182223 2.842583 43 H 4.127622 2.788500 1.092603 2.157026 3.473764 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.578002 4.725471 5.028160 4.300714 3.011114 22 C 4.550543 5.746221 6.170040 5.543934 4.321329 23 C 6.516991 7.745435 8.346862 7.869839 6.701374 24 C 6.626069 7.752129 8.126137 7.481403 6.346072 25 C 7.936949 8.981934 9.239392 8.529389 7.462830 26 C 9.080189 10.170046 10.518269 9.864430 8.779710 27 C 10.307917 11.339438 11.599499 10.899862 9.866935 28 C 10.527111 11.454131 11.548293 10.764518 9.816700 29 C 9.566405 10.420881 10.402895 9.561093 8.664462 30 C 8.233789 9.140554 9.189317 8.369980 7.410614 31 C 11.889045 12.771437 12.805736 12.000253 11.101440 32 H 4.649909 4.727254 4.923510 4.924316 4.784000 33 H 4.002722 5.099197 6.034490 5.994073 5.070064 34 H 1.083542 2.133295 3.402347 3.871638 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387514 36 H 3.972957 4.902972 4.897511 3.936862 2.704990 37 H 7.379718 8.615721 9.295287 8.886354 7.732265 38 H 9.135653 10.295827 10.777365 10.204225 9.074520 39 H 11.203205 12.263726 12.582272 11.917295 10.868142 40 H 9.970380 10.723309 10.567754 9.670069 8.869044 41 H 7.542474 8.372264 8.309768 7.430862 6.521017 42 H 4.049105 4.999164 5.088206 4.177173 2.938360 43 H 4.386520 5.613417 6.099572 5.461290 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527107 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550881 1.469476 0.000000 26 C 6.016250 4.726101 3.019588 2.506318 1.401997 27 C 7.215335 5.984440 4.403697 3.775847 2.422007 28 C 7.410316 6.328383 5.212581 4.262208 2.792952 29 C 6.470668 5.548283 4.965356 3.755847 2.422418 30 C 5.104982 4.163725 3.789346 2.476812 1.402789 31 C 8.789966 7.742476 6.616994 5.692046 4.222811 32 H 6.505127 7.734439 9.815614 9.942700 11.276568 33 H 4.630720 5.276422 6.649927 7.244426 8.693794 34 H 3.896723 4.643885 6.317337 6.653680 8.028065 35 H 6.070266 7.178506 9.313845 9.062805 10.121396 36 H 1.084658 2.091184 4.462210 3.866820 4.920986 37 H 4.844537 3.491987 1.082171 2.236079 2.935233 38 H 6.194998 4.838300 2.717419 2.744333 2.167417 39 H 8.150468 6.874559 5.061851 4.654277 3.407217 40 H 6.956488 6.193519 5.911466 4.626011 3.408111 41 H 4.478023 3.775664 4.061405 2.666662 2.150177 42 H 2.688191 3.859126 6.044176 5.856421 7.048445 43 H 2.816101 3.508489 5.205139 5.401775 6.721931 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432060 1.402492 0.000000 30 C 2.420406 2.793925 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417708 13.662143 13.869633 12.864653 11.539756 33 H 9.542750 10.898945 11.460589 10.772726 9.399919 34 H 9.059146 10.341404 10.698578 9.849575 8.496919 35 H 11.404627 12.444250 12.336763 11.166883 10.003078 36 H 6.241810 7.314374 7.305739 6.220625 4.922885 37 H 2.885530 4.216259 5.257745 5.294949 4.305850 38 H 1.085040 2.131933 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413533 2.159208 1.085053 2.150211 41 H 3.399283 3.878489 3.397562 2.148042 1.084645 42 H 8.215990 9.371509 9.511929 8.529304 7.246461 43 H 7.686781 8.948844 9.347451 8.578681 7.255535 31 32 33 34 35 31 C 0.000000 32 H 15.225037 0.000000 33 H 12.881547 4.164418 0.000000 34 H 12.087359 4.931380 3.520843 0.000000 35 H 13.554345 5.497411 6.993164 4.270866 0.000000 36 H 8.622582 6.666582 5.411388 4.528511 5.886483 37 H 6.589145 10.675718 7.276239 7.072729 10.249225 38 H 4.579872 12.424166 9.263791 8.988726 11.694806 39 H 2.670969 14.551865 11.616637 11.170441 13.433195 40 H 2.673383 13.203167 11.407370 10.353079 11.270394 41 H 4.596806 10.787058 8.971713 7.918709 9.102329 42 H 10.835698 4.591916 3.832312 4.507440 6.122400 43 H 10.724693 5.156847 2.778269 4.416798 7.177676 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591194 2.225704 0.000000 39 H 8.313814 4.664947 2.457233 0.000000 40 H 6.550959 6.319270 4.964623 4.307190 0.000000 41 H 4.121512 4.787329 4.304078 4.963376 2.483629 42 H 2.689311 7.018210 8.358095 10.286377 8.896219 43 H 3.390579 6.029834 7.604262 9.748175 9.141701 41 42 43 41 H 0.000000 42 H 6.546708 0.000000 43 H 6.783346 1.784518 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396545 0.0578459 0.0550160 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4995311866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4547322392 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= -0.000035 0.000019 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2319 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2851 1719. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000384 -0.000000013 -0.000000205 2 9 -0.000000595 0.000000186 0.000000236 3 9 -0.000000586 0.000000252 0.000000059 4 8 0.000000077 0.000000338 -0.000000179 5 1 -0.000000045 0.000000073 -0.000000119 6 7 -0.000000449 0.000000891 -0.000000407 7 7 -0.000000615 0.000000698 -0.000000213 8 7 -0.000000346 0.000000628 -0.000000295 9 7 0.000000136 -0.000000145 0.000000059 10 7 0.000000785 -0.000001077 0.000000343 11 6 -0.000000541 0.000000763 -0.000000332 12 6 -0.000000216 0.000000721 -0.000000376 13 6 -0.000000179 0.000000491 -0.000000290 14 6 -0.000000090 0.000000071 -0.000000128 15 6 -0.000000395 0.000000261 0.000000020 16 6 -0.000000432 0.000000095 0.000000048 17 6 -0.000000573 0.000000163 0.000000252 18 6 -0.000000739 0.000000233 0.000000317 19 6 -0.000000809 0.000000209 0.000000253 20 6 -0.000000515 0.000000335 0.000000281 21 6 -0.000000046 0.000000123 -0.000000031 22 6 0.000000182 -0.000000198 0.000000041 23 6 0.000000563 -0.000000276 -0.000000125 24 6 0.000000465 -0.000000346 -0.000000062 25 6 0.000000511 -0.000000446 0.000000067 26 6 0.000000720 -0.000000561 0.000000050 27 6 0.000000817 -0.000000708 0.000000057 28 6 0.000000644 -0.000000783 0.000000250 29 6 0.000000434 -0.000000720 0.000000308 30 6 0.000000325 -0.000000492 0.000000235 31 6 0.000000729 -0.000000941 0.000000305 32 1 -0.000000774 0.000000929 -0.000000270 33 1 -0.000000054 0.000000590 -0.000000481 34 1 -0.000000231 0.000000214 -0.000000029 35 1 -0.000000936 0.000000190 0.000000452 36 1 -0.000000212 0.000000108 0.000000066 37 1 0.000000718 -0.000000335 -0.000000194 38 1 0.000000852 -0.000000564 -0.000000123 39 1 0.000000982 -0.000000811 0.000000022 40 1 0.000000281 -0.000000708 0.000000408 41 1 0.000000153 -0.000000448 0.000000274 42 1 -0.000000330 0.000000528 -0.000000173 43 1 -0.000000048 0.000000480 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001077 RMS 0.000000452 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 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 47 DE= -5.28D-11 DEPred=-4.83D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00277 0.00560 0.00625 0.01089 Eigenvalues --- 0.01243 0.01392 0.01505 0.01576 0.01799 Eigenvalues --- 0.01833 0.01890 0.01942 0.02031 0.02060 Eigenvalues --- 0.02065 0.02096 0.02124 0.02130 0.02170 Eigenvalues --- 0.02172 0.02181 0.02196 0.02200 0.02299 Eigenvalues --- 0.02335 0.02378 0.02422 0.02460 0.02498 Eigenvalues --- 0.02564 0.03970 0.04636 0.05428 0.05519 Eigenvalues --- 0.05752 0.06403 0.06562 0.07314 0.07351 Eigenvalues --- 0.07951 0.08383 0.09230 0.12514 0.12790 Eigenvalues --- 0.15106 0.15505 0.15802 0.15861 0.15982 Eigenvalues --- 0.15999 0.16005 0.16007 0.16041 0.16161 Eigenvalues --- 0.16184 0.16497 0.19124 0.21183 0.21998 Eigenvalues --- 0.22741 0.23030 0.23368 0.23614 0.23852 Eigenvalues --- 0.23951 0.24616 0.24739 0.24788 0.24925 Eigenvalues --- 0.25054 0.25398 0.25800 0.25950 0.26060 Eigenvalues --- 0.27119 0.29996 0.32155 0.33907 0.34380 Eigenvalues --- 0.34467 0.34899 0.35056 0.35264 0.35301 Eigenvalues --- 0.35320 0.35382 0.35450 0.35554 0.35740 Eigenvalues --- 0.35955 0.36080 0.36511 0.37393 0.39970 Eigenvalues --- 0.40820 0.41526 0.41758 0.41977 0.42349 Eigenvalues --- 0.43288 0.43969 0.44788 0.44854 0.45417 Eigenvalues --- 0.45738 0.46430 0.46622 0.46920 0.48526 Eigenvalues --- 0.48819 0.51444 0.52198 0.52538 0.52972 Eigenvalues --- 0.53421 0.54050 0.54497 0.56512 0.57463 Eigenvalues --- 0.60058 0.67048 1.26223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.25539446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.82083141D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 -0.00000 0.00000 -0.00000 -0.00000 3.36026 R2 3.19022 -0.00000 0.00000 -0.00000 -0.00000 3.19022 R3 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R4 2.59229 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R5 1.82725 0.00000 0.00000 0.00000 0.00000 1.82725 R6 2.66714 -0.00000 0.00000 -0.00000 -0.00000 2.66714 R7 2.56903 -0.00000 0.00000 -0.00000 -0.00000 2.56903 R8 2.49446 0.00000 0.00000 0.00000 0.00000 2.49446 R9 2.55396 -0.00000 0.00000 -0.00000 -0.00000 2.55396 R10 2.49478 0.00000 0.00000 0.00000 0.00000 2.49478 R11 2.54482 -0.00000 0.00000 -0.00000 -0.00000 2.54482 R12 2.71851 -0.00000 0.00000 -0.00000 -0.00000 2.71851 R13 2.53484 -0.00000 0.00000 -0.00000 -0.00000 2.53484 R14 2.53129 -0.00000 0.00000 0.00000 0.00000 2.53129 R15 2.19747 -0.00000 0.00000 -0.00000 -0.00000 2.19747 R16 2.04359 -0.00000 0.00000 -0.00000 -0.00000 2.04359 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92698 -0.00000 0.00000 -0.00000 -0.00000 2.92698 R19 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95376 0.00000 0.00000 0.00000 0.00000 2.95377 R22 2.78763 0.00000 0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R24 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R25 2.62436 -0.00000 0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R27 2.64345 0.00000 0.00000 0.00000 0.00000 2.64345 R28 2.61070 -0.00000 0.00000 -0.00000 -0.00000 2.61070 R29 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R30 2.58507 0.00000 0.00000 0.00000 0.00000 2.58507 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R33 2.65045 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R34 2.04501 0.00000 0.00000 -0.00000 -0.00000 2.04501 R35 2.77691 -0.00000 0.00000 0.00000 0.00000 2.77691 R36 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65089 0.00000 0.00000 0.00000 0.00000 2.65089 R38 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R39 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.64911 -0.00000 0.00000 -0.00000 -0.00000 2.64911 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 -0.00000 0.00000 -0.00000 -0.00000 2.65033 R43 2.70204 -0.00000 0.00000 -0.00000 -0.00000 2.70204 R44 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61881 R45 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R46 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 A1 1.55103 -0.00000 0.00000 0.00000 0.00000 1.55103 A2 1.90083 0.00000 0.00000 0.00000 0.00000 1.90084 A3 1.78705 0.00000 0.00000 0.00000 0.00000 1.78705 A4 1.78447 0.00000 0.00000 0.00000 0.00000 1.78447 A5 1.91671 0.00000 0.00000 -0.00000 -0.00000 1.91671 A6 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A7 2.24911 0.00000 0.00000 -0.00000 -0.00000 2.24911 A8 1.95611 -0.00000 0.00000 0.00000 0.00000 1.95611 A9 2.01136 -0.00000 0.00000 -0.00000 -0.00000 2.01136 A10 2.15077 0.00000 0.00000 0.00000 0.00000 2.15077 A11 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A12 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A13 2.21936 -0.00000 0.00000 -0.00000 -0.00000 2.21936 A14 2.13876 0.00000 0.00000 0.00000 0.00000 2.13876 A15 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A16 1.88049 0.00000 0.00000 0.00000 0.00000 1.88049 A17 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.88931 0.00000 0.00000 -0.00000 -0.00000 1.88931 A20 1.91747 -0.00000 0.00000 0.00000 0.00000 1.91747 A21 1.82851 0.00000 0.00000 0.00000 0.00000 1.82851 A22 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A23 1.96026 -0.00000 0.00000 0.00000 0.00000 1.96026 A24 1.90570 -0.00000 0.00000 0.00000 0.00000 1.90570 A25 1.94711 0.00000 0.00000 0.00000 0.00000 1.94711 A26 1.86949 -0.00000 0.00000 -0.00000 -0.00000 1.86949 A27 2.08515 -0.00000 0.00000 -0.00000 -0.00000 2.08515 A28 2.12375 0.00000 0.00000 0.00000 0.00000 2.12375 A29 2.06941 0.00000 0.00000 0.00000 0.00000 2.06941 A30 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 A31 2.13280 0.00000 0.00000 0.00000 0.00000 2.13280 A32 2.07284 0.00000 0.00000 -0.00000 -0.00000 2.07284 A33 2.06716 -0.00000 0.00000 0.00000 0.00000 2.06716 A34 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A35 2.12384 0.00000 0.00000 -0.00000 -0.00000 2.12384 A36 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A37 2.06723 0.00000 0.00000 -0.00000 -0.00000 2.06723 A38 2.14658 -0.00000 0.00000 -0.00000 -0.00000 2.14658 A39 2.09660 0.00000 0.00000 -0.00000 -0.00000 2.09660 A40 2.05565 0.00000 0.00000 0.00000 0.00000 2.05565 A41 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A42 2.12842 -0.00000 0.00000 -0.00000 -0.00000 2.12842 A43 2.22259 -0.00000 0.00000 0.00000 0.00000 2.22259 A44 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 0.00000 0.00000 0.00000 0.00000 2.01299 A46 1.96756 0.00000 0.00000 -0.00000 -0.00000 1.96756 A47 2.19511 -0.00000 0.00000 0.00000 0.00000 2.19511 A48 2.11912 -0.00000 0.00000 0.00000 0.00000 2.11912 A49 1.95000 -0.00000 0.00000 0.00000 0.00000 1.95000 A50 2.10202 0.00000 0.00000 -0.00000 -0.00000 2.10202 A51 2.23104 0.00000 0.00000 0.00000 0.00000 2.23105 A52 2.00000 0.00000 0.00000 -0.00000 -0.00000 2.00000 A53 2.09664 -0.00000 0.00000 -0.00000 -0.00000 2.09664 A54 2.18645 -0.00000 0.00000 0.00000 0.00000 2.18645 A55 2.12165 -0.00000 0.00000 0.00000 0.00000 2.12165 A56 2.07935 0.00000 0.00000 -0.00000 -0.00000 2.07935 A57 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A58 2.10434 -0.00000 0.00000 0.00000 0.00000 2.10434 A59 2.10718 -0.00000 0.00000 0.00000 0.00000 2.10718 A60 2.07160 0.00000 0.00000 -0.00000 -0.00000 2.07160 A61 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A65 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A66 2.09284 -0.00000 0.00000 0.00000 0.00000 2.09284 A67 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A68 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A69 2.10282 -0.00000 0.00000 -0.00000 -0.00000 2.10282 A70 2.10506 -0.00000 0.00000 0.00000 0.00000 2.10506 A71 2.07833 0.00000 0.00000 -0.00000 -0.00000 2.07833 A72 2.09979 0.00000 0.00000 -0.00000 -0.00000 2.09979 A73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00726 0.00000 0.00000 0.00000 0.00000 -0.00726 D2 3.07784 0.00000 0.00000 0.00001 0.00001 3.07784 D3 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D4 3.12662 -0.00000 0.00000 0.00001 0.00001 3.12662 D5 -2.87952 0.00000 0.00000 0.00001 0.00001 -2.87951 D6 -0.81659 0.00000 0.00000 0.00001 0.00001 -0.81658 D7 1.28720 -0.00000 0.00000 0.00001 0.00001 1.28721 D8 0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00370 D9 3.13641 0.00000 0.00000 0.00000 0.00000 3.13641 D10 -0.01131 0.00000 0.00000 0.00000 0.00000 -0.01131 D11 3.12981 0.00000 0.00000 0.00000 0.00000 3.12981 D12 -0.01206 -0.00000 0.00000 -0.00000 -0.00000 -0.01206 D13 -3.02690 0.00000 0.00000 0.00000 0.00000 -3.02690 D14 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D15 -3.12772 -0.00000 0.00000 -0.00000 -0.00000 -3.12772 D16 0.01550 -0.00000 0.00000 0.00000 0.00000 0.01550 D17 -3.12565 0.00000 0.00000 -0.00000 -0.00000 -3.12565 D18 3.01724 -0.00000 0.00000 -0.00000 -0.00000 3.01723 D19 -0.12391 -0.00000 0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 -0.00000 0.00000 -0.00000 -0.00000 1.75012 D21 -0.35969 0.00000 0.00000 -0.00000 -0.00000 -0.35969 D22 -2.44819 -0.00000 0.00000 -0.00000 -0.00000 -2.44819 D23 -1.23814 -0.00000 0.00000 -0.00000 -0.00000 -1.23814 D24 2.93524 0.00000 0.00000 -0.00000 -0.00000 2.93524 D25 0.84674 -0.00000 0.00000 -0.00000 -0.00000 0.84674 D26 0.01244 -0.00000 0.00000 -0.00000 -0.00000 0.01244 D27 -3.07544 -0.00000 0.00000 -0.00001 -0.00001 -3.07544 D28 -0.01246 0.00000 0.00000 0.00000 0.00000 -0.01246 D29 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D30 1.20773 0.00000 0.00000 0.00000 0.00000 1.20773 D31 -0.88738 0.00000 0.00000 -0.00000 -0.00000 -0.88738 D32 -2.95035 0.00000 0.00000 0.00000 0.00000 -2.95035 D33 -2.99444 -0.00000 0.00000 0.00000 0.00000 -2.99444 D34 1.19364 -0.00000 0.00000 -0.00000 -0.00000 1.19364 D35 -0.86933 0.00000 0.00000 0.00000 0.00000 -0.86933 D36 -0.89402 0.00000 0.00000 0.00000 0.00000 -0.89401 D37 -2.98913 0.00000 0.00000 0.00000 0.00000 -2.98913 D38 1.23109 0.00000 0.00000 0.00000 0.00000 1.23109 D39 -0.08429 -0.00000 0.00000 0.00000 0.00000 -0.08428 D40 -3.11845 -0.00000 0.00000 0.00000 0.00000 -3.11844 D41 1.93211 0.00000 0.00000 0.00001 0.00001 1.93211 D42 -1.10205 0.00000 0.00000 0.00000 0.00000 -1.10205 D43 -2.24009 0.00000 0.00000 0.00001 0.00001 -2.24009 D44 1.00893 0.00000 0.00000 0.00000 0.00000 1.00894 D45 0.13405 -0.00000 0.00000 -0.00002 -0.00002 0.13403 D46 -3.00955 0.00000 0.00000 -0.00001 -0.00001 -3.00955 D47 -1.91296 -0.00000 0.00000 -0.00002 -0.00002 -1.91297 D48 1.22664 -0.00000 0.00000 -0.00001 -0.00001 1.22663 D49 2.28568 -0.00000 0.00000 -0.00002 -0.00002 2.28566 D50 -0.85791 -0.00000 0.00000 -0.00001 -0.00001 -0.85792 D51 -3.06400 -0.00000 0.00000 -0.00000 -0.00000 -3.06400 D52 0.00990 -0.00000 0.00000 -0.00000 -0.00000 0.00990 D53 -0.02649 -0.00000 0.00000 0.00000 0.00000 -0.02649 D54 3.04741 -0.00000 0.00000 -0.00000 -0.00000 3.04741 D55 0.02297 0.00000 0.00000 0.00000 0.00000 0.02297 D56 3.11062 0.00000 0.00000 0.00000 0.00000 3.11062 D57 -3.01212 0.00000 0.00000 0.00000 0.00000 -3.01212 D58 0.07553 -0.00000 0.00000 0.00000 0.00000 0.07553 D59 3.13736 0.00000 0.00000 -0.00000 -0.00000 3.13736 D60 -0.05392 0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.06111 0.00000 0.00000 0.00000 0.00000 0.06111 D62 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D63 -3.10520 -0.00000 0.00000 0.00000 0.00000 -3.10520 D64 0.08696 0.00000 0.00000 0.00000 0.00000 0.08696 D65 0.08676 -0.00000 0.00000 0.00000 0.00000 0.08676 D66 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00426 D67 -0.03786 -0.00000 0.00000 -0.00000 -0.00000 -0.03786 D68 3.05071 -0.00000 0.00000 -0.00000 -0.00000 3.05071 D69 3.04352 -0.00000 0.00000 -0.00000 -0.00000 3.04351 D70 -0.04286 0.00000 0.00000 -0.00000 -0.00000 -0.04286 D71 0.06879 -0.00000 0.00000 0.00000 0.00000 0.06879 D72 -3.13388 0.00000 0.00000 0.00001 0.00001 -3.13387 D73 -3.07084 -0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.00968 0.00000 0.00000 0.00000 0.00000 0.00969 D75 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D76 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D77 -3.11810 0.00000 0.00000 -0.00001 -0.00001 -3.11811 D78 0.00907 -0.00000 0.00000 -0.00000 -0.00000 0.00906 D79 -2.99512 -0.00000 0.00000 -0.00009 -0.00009 -2.99521 D80 0.14415 -0.00000 0.00000 -0.00009 -0.00009 0.14406 D81 0.16164 -0.00000 0.00000 -0.00010 -0.00010 0.16154 D82 -2.98228 -0.00000 0.00000 -0.00009 -0.00009 -2.98238 D83 -3.13921 0.00000 0.00000 -0.00000 -0.00000 -3.13921 D84 0.01442 0.00000 0.00000 -0.00001 -0.00001 0.01441 D85 0.00471 0.00000 0.00000 -0.00000 -0.00000 0.00471 D86 -3.12485 -0.00000 0.00000 -0.00001 -0.00001 -3.12486 D87 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D88 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D89 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D90 3.13911 0.00000 0.00000 0.00000 0.00000 3.13912 D91 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D92 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13928 D93 3.12799 0.00000 0.00000 0.00001 0.00001 3.12799 D94 -0.00948 0.00000 0.00000 0.00000 0.00000 -0.00947 D95 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D96 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D97 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D98 -0.00367 -0.00000 0.00000 0.00000 0.00000 -0.00366 D99 0.00179 0.00000 0.00000 -0.00000 -0.00000 0.00179 D100 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D101 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D102 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D103 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D104 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.13886 0.00000 0.00000 -0.00000 -0.00000 -3.13887 D106 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000391 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.004216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183392 5.330482 7.762778 2 9 0 -0.085444 7.402295 1.271823 3 9 0 2.977802 10.137397 4.855353 4 8 0 2.686774 5.905088 5.076840 5 1 0 1.737232 5.731740 5.019506 6 7 0 4.841358 6.199054 1.554284 7 7 0 4.816772 8.211962 2.588402 8 7 0 4.679066 7.212166 3.487286 9 7 0 1.868458 7.711924 8.779726 10 7 0 -0.065144 9.160827 15.984444 11 6 0 4.913706 7.552499 1.448842 12 6 0 4.684539 6.024130 2.853223 13 6 0 4.398438 7.496490 4.869277 14 6 0 2.892477 7.298141 5.172280 15 6 0 2.048347 8.086312 4.118998 16 6 0 1.300382 7.382504 3.171709 17 6 0 0.629428 8.091621 2.183981 18 6 0 0.632454 9.490127 2.152837 19 6 0 1.408746 10.168279 3.072666 20 6 0 2.117856 9.476103 4.015727 21 6 0 2.532546 7.827718 6.501216 22 6 0 2.184424 7.103449 7.626809 23 6 0 1.763784 5.489005 9.390292 24 6 0 1.641521 6.834694 9.766253 25 6 0 1.279410 7.311332 11.108286 26 6 0 1.204711 6.437407 12.202028 27 6 0 0.858171 6.908995 13.459202 28 6 0 0.582611 8.272003 13.636560 29 6 0 0.658088 9.155951 12.550318 30 6 0 1.004986 8.673840 11.298234 31 6 0 0.225456 8.762352 14.931357 32 1 0 5.049345 8.067171 0.507468 33 1 0 4.572582 5.086250 3.376123 34 1 0 1.275544 6.299595 3.144252 35 1 0 -0.014694 9.994895 1.435353 36 1 0 2.538637 8.905149 6.626077 37 1 0 1.608870 4.611580 10.004473 38 1 0 1.427313 5.381952 12.084665 39 1 0 0.803141 6.231083 14.304434 40 1 0 0.443788 10.209832 12.694369 41 1 0 1.066105 9.347140 10.450067 42 1 0 4.693554 8.525408 5.062590 43 1 0 4.968469 6.820057 5.510591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181401 0.000000 3 F 5.673680 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808133 4.489770 4.579932 0.966936 0.000000 6 N 6.809156 5.079463 5.466301 4.139692 4.675654 7 N 6.481650 5.140103 3.496882 4.006355 4.641695 8 N 5.296127 5.257849 3.650053 2.864326 3.632320 9 N 2.608568 7.764162 4.744920 4.200674 4.251776 10 N 9.344691 14.817357 11.578855 11.711051 11.629147 11 C 7.228953 5.004537 4.694011 4.564598 5.114175 12 C 5.553433 5.210844 4.882668 2.991607 3.669454 13 C 4.239147 5.749412 2.998798 2.346366 3.196706 14 C 3.329439 4.908404 2.858164 1.411388 1.952317 15 C 4.570555 3.623169 2.369189 2.466330 2.540023 16 C 5.105725 2.351695 3.638384 2.781073 2.515992 17 C 6.415736 1.348422 4.103206 4.169200 3.851814 18 C 7.153984 2.377100 3.636373 5.061869 4.854255 19 C 6.782442 3.623024 2.375051 4.881072 4.856024 20 C 5.588458 4.084632 1.371783 3.768524 3.895215 21 C 2.819510 5.863566 2.870842 2.397736 2.687213 22 C 1.778174 6.754809 4.185123 2.861951 2.979865 23 C 1.688194 8.543410 6.606592 4.430677 4.377601 24 C 2.563238 8.686767 6.067160 4.893600 4.874144 25 C 3.991663 9.931118 7.068971 6.351106 6.306977 26 C 4.678679 11.048298 8.414714 7.297135 7.236723 27 C 6.057818 12.233803 9.430887 8.638033 8.566629 28 C 6.761387 12.413276 9.291191 9.126807 9.057577 29 C 6.315164 11.438207 8.096715 8.398604 8.342835 30 C 5.006609 10.165371 6.895268 7.014281 6.972414 31 C 8.185338 13.730596 10.535274 10.551471 10.474486 32 H 8.266964 5.233770 5.242255 5.579920 6.064884 33 H 5.001062 5.611537 5.499594 2.668184 3.340145 34 H 4.805637 2.564026 4.533683 2.425304 2.013006 35 H 8.162392 2.598715 4.546619 6.106134 5.838654 36 H 3.767828 6.149179 2.201537 3.379710 3.646072 37 H 2.423240 9.322980 7.676071 5.207361 5.110883 38 H 4.387825 11.103503 8.790974 7.139295 7.080599 39 H 6.746068 13.115268 10.453399 9.423525 9.345146 40 H 7.152263 11.774417 8.238728 9.032638 8.979411 41 H 4.960180 9.452441 5.964890 6.583757 6.558393 42 H 4.878472 6.202428 2.363316 3.300522 4.067712 43 H 3.879154 6.621797 3.923881 2.496286 3.444778 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958261 6.875688 6.013251 0.000000 10 N 15.526603 14.289416 13.508655 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939824 15.448605 12 C 1.320012 2.207765 1.346662 6.775131 14.311790 13 C 3.587297 2.426787 1.438573 4.662490 12.092995 14 C 4.253942 3.348792 2.457335 3.772730 11.363099 15 C 4.235612 3.165863 2.843215 4.679200 12.100010 16 C 4.068799 3.659679 3.397663 5.646334 13.007432 17 C 4.660331 4.208550 4.344147 6.721847 13.859236 18 C 5.376272 4.396810 4.831659 6.971755 13.853102 19 C 5.462880 3.959335 4.427811 6.230213 13.034621 20 C 4.920896 3.304460 3.458967 5.086277 12.170254 21 C 5.696955 4.547026 3.751030 2.376137 9.922540 22 C 6.689752 5.791684 4.834326 1.341377 8.896259 23 C 8.448588 7.937313 6.805411 2.307621 7.765958 24 C 8.836257 7.968728 6.985312 1.339503 6.854889 25 C 10.256880 9.268899 8.345486 2.435086 5.385664 26 C 11.254176 10.421988 9.413720 3.711752 4.830758 27 C 12.573657 11.642274 10.683176 4.854160 3.507151 28 C 12.977497 11.831886 10.995997 5.055287 2.592712 29 C 12.130777 10.836306 10.103717 4.215160 3.509461 30 C 10.760431 9.518625 8.754785 2.830857 4.831449 31 C 14.381346 13.180730 12.377579 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336796 33 H 2.151667 3.232678 2.131482 6.588275 14.038534 34 H 3.905526 4.062809 3.540398 5.839930 13.223261 35 H 6.164721 5.277446 5.829699 7.918209 14.573067 36 H 6.192621 4.687561 4.159283 2.551692 9.717206 37 H 9.185573 8.845988 7.659169 3.343579 7.697924 38 H 11.100103 10.472650 9.372220 4.067677 5.631660 39 H 13.374398 12.541870 11.532389 5.818091 3.487084 40 H 12.630378 11.191293 10.568536 4.857331 3.490561 41 H 10.163559 8.784185 8.129693 2.471384 5.651882 42 H 4.212123 2.497006 2.050950 4.739201 11.930460 43 H 4.006765 3.240308 2.081169 4.592683 11.854032 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244296 3.195719 1.548893 0.000000 15 C 3.952843 3.578308 2.536480 1.563065 0.000000 16 C 4.006654 3.660483 3.534499 2.558158 1.397196 17 C 4.380196 4.600688 4.665880 3.831571 2.399511 18 C 4.751749 5.378017 5.053342 4.362286 2.800221 19 C 4.665174 5.287055 4.393692 3.853250 2.416296 20 C 4.255106 4.455940 3.138226 2.584797 1.395355 21 C 5.592150 4.603462 2.500897 1.475152 2.444643 22 C 6.768892 5.495692 3.558134 2.562021 3.645445 23 C 8.789006 7.179863 5.604549 4.726366 5.883325 24 C 8.966703 7.596510 5.658528 4.783750 5.798581 25 C 10.323329 9.022077 6.977668 6.151287 7.074037 26 C 11.429395 9.983995 8.067886 7.280575 8.292525 27 C 12.692919 11.309769 9.309428 8.541832 9.489046 28 C 12.954402 11.754111 9.593081 8.827679 9.631555 29 C 11.996837 10.956928 8.703011 7.929652 8.611858 30 C 10.655797 9.585317 7.364316 6.556103 7.278407 31 C 14.325558 13.162925 10.966386 10.222352 10.985766 32 H 1.081421 3.132039 4.446880 5.196534 4.695690 33 H 3.148517 1.079619 2.840615 3.307777 3.990488 34 H 4.204807 3.432466 3.763075 2.779292 2.177088 35 H 5.500418 6.313487 6.124507 5.448739 3.885972 36 H 5.854432 5.209568 2.920535 2.195724 2.682595 37 H 9.631706 7.911727 6.517256 5.675856 6.848775 38 H 11.401181 9.810273 8.084595 7.321171 8.435111 39 H 13.561309 12.092903 10.175932 9.428688 10.427632 40 H 12.389651 11.504444 9.177883 8.429463 8.978916 41 H 9.952226 9.046961 6.758295 5.948871 6.529695 42 H 3.748892 3.337331 1.087721 2.182223 2.842585 43 H 4.127623 2.788498 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577997 4.725465 5.028155 4.300710 3.011112 22 C 4.550529 5.746205 6.170024 5.543922 4.321322 23 C 6.516967 7.745404 8.346833 7.869819 6.701362 24 C 6.626046 7.752100 8.126109 7.481383 6.346060 25 C 7.936924 8.981902 9.239359 8.529365 7.462816 26 C 9.080145 10.169987 10.518213 9.864395 8.779694 27 C 10.307874 11.339380 11.599442 10.899825 9.866917 28 C 10.527085 11.454096 11.548255 10.764489 9.816683 29 C 9.566397 10.420871 10.402881 9.561076 8.664448 30 C 8.233785 9.140549 9.189308 8.369967 7.410601 31 C 11.889019 12.771400 12.805696 12.000223 11.101422 32 H 4.649911 4.727257 4.923512 4.924313 4.783994 33 H 4.002732 5.099208 6.034497 5.994077 5.070067 34 H 1.083542 2.133294 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972956 4.902971 4.897510 3.936862 2.704989 37 H 7.379692 8.615688 9.295256 8.886333 7.732252 38 H 9.135596 10.295750 10.777296 10.204186 9.074507 39 H 11.203151 12.263652 12.582201 11.917251 10.868123 40 H 9.970386 10.723317 10.567755 9.670059 8.869029 41 H 7.542492 8.372287 8.309785 7.430863 6.521007 42 H 4.049109 4.999168 5.088209 4.177175 2.938360 43 H 4.386523 5.613420 6.099574 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223555 1.402560 0.000000 25 C 4.802302 3.603186 2.550882 1.469477 0.000000 26 C 6.016259 4.726106 3.019585 2.506320 1.401997 27 C 7.215341 5.984444 4.403696 3.775848 2.422007 28 C 7.410315 6.328383 5.212585 4.262209 2.792953 29 C 6.470659 5.548279 4.965362 3.755847 2.422419 30 C 5.104973 4.163720 3.789353 2.476813 1.402789 31 C 8.789965 7.742476 6.616997 5.692047 4.222812 32 H 6.505124 7.734439 9.815621 9.942704 11.276571 33 H 4.630723 5.276430 6.649946 7.244441 8.693809 34 H 3.896719 4.643873 6.317313 6.653658 8.028042 35 H 6.070259 7.178488 9.313811 9.062771 10.121356 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082170 2.236080 2.935237 38 H 6.195016 4.838311 2.717411 2.744336 2.167417 39 H 8.150478 6.874565 5.061848 4.654278 3.407217 40 H 6.956473 6.193512 5.911474 4.626011 3.408111 41 H 4.478003 3.775655 4.061414 2.666662 2.150177 42 H 2.688191 3.859135 6.044195 5.856438 7.048461 43 H 2.816104 3.508504 5.205169 5.401802 6.721957 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794741 2.432059 1.402492 0.000000 30 C 2.420406 2.793924 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417733 13.662164 13.869634 12.864634 11.539737 33 H 9.542787 10.898978 11.460604 10.772723 9.399914 34 H 9.059101 10.341361 10.698555 9.849573 8.496921 35 H 11.404558 12.444179 12.336717 11.166866 10.003067 36 H 6.241822 7.314382 7.305737 6.220611 4.922869 37 H 2.885523 4.216257 5.257753 5.294962 4.305863 38 H 1.085040 2.131932 3.387372 3.879639 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159208 1.085053 2.150211 41 H 3.399282 3.878489 3.397561 2.148042 1.084645 42 H 8.216042 9.371555 9.511942 8.529281 7.246435 43 H 7.686848 8.948904 9.347475 8.578668 7.255517 31 32 33 34 35 31 C 0.000000 32 H 15.225037 0.000000 33 H 12.881562 4.164418 0.000000 34 H 12.087336 4.931382 3.520856 0.000000 35 H 13.554296 5.497415 6.993173 4.270865 0.000000 36 H 8.622579 6.666576 5.411388 4.528511 5.886481 37 H 6.589153 10.675724 7.276257 7.072703 10.249188 38 H 4.579871 12.424211 9.263847 8.988664 11.694720 39 H 2.670969 14.551898 11.616682 11.170385 13.433107 40 H 2.673384 13.203133 11.407354 10.353091 11.270397 41 H 4.596806 10.787020 8.971691 7.918732 9.102350 42 H 10.835709 4.591918 3.832311 4.507445 6.122404 43 H 10.724715 5.156847 2.778266 4.416801 7.177679 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591217 2.225677 0.000000 39 H 8.313828 4.664939 2.457231 0.000000 40 H 6.550936 6.319287 4.964623 4.307190 0.000000 41 H 4.121481 4.787345 4.304078 4.963376 2.483628 42 H 2.689305 7.018229 8.358181 10.286443 8.896170 43 H 3.390576 6.029864 7.604367 9.748257 9.141662 41 42 43 41 H 0.000000 42 H 6.546643 0.000000 43 H 6.783290 1.784518 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396535 0.0578459 0.0550162 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4999316302 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4551327199 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000090 -0.000051 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2525. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2060 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2525. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2494 1707. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000399 -0.000000076 -0.000000154 2 9 -0.000000583 0.000000183 0.000000243 3 9 -0.000000554 0.000000299 0.000000155 4 8 0.000000043 0.000000171 -0.000000202 5 1 0.000000051 0.000000116 -0.000000107 6 7 -0.000000389 0.000000800 -0.000000429 7 7 -0.000000533 0.000000737 -0.000000243 8 7 -0.000000313 0.000000613 -0.000000331 9 7 0.000000241 -0.000000195 0.000000048 10 7 0.000000787 -0.000001064 0.000000394 11 6 -0.000000617 0.000000840 -0.000000295 12 6 -0.000000243 0.000000672 -0.000000404 13 6 -0.000000232 0.000000448 -0.000000237 14 6 -0.000000194 0.000000358 -0.000000139 15 6 -0.000000350 0.000000116 0.000000101 16 6 -0.000000371 0.000000249 0.000000070 17 6 -0.000000592 0.000000226 0.000000192 18 6 -0.000000789 0.000000171 0.000000348 19 6 -0.000000781 0.000000229 0.000000290 20 6 -0.000000578 0.000000249 0.000000111 21 6 -0.000000092 0.000000049 0.000000000 22 6 0.000000100 -0.000000022 -0.000000094 23 6 0.000000555 -0.000000275 -0.000000182 24 6 0.000000380 -0.000000324 0.000000010 25 6 0.000000494 -0.000000473 0.000000079 26 6 0.000000735 -0.000000595 0.000000026 27 6 0.000000798 -0.000000670 0.000000111 28 6 0.000000645 -0.000000786 0.000000251 29 6 0.000000387 -0.000000697 0.000000349 30 6 0.000000337 -0.000000522 0.000000220 31 6 0.000000747 -0.000000969 0.000000227 32 1 -0.000000766 0.000000927 -0.000000278 33 1 -0.000000055 0.000000629 -0.000000473 34 1 -0.000000248 0.000000197 -0.000000007 35 1 -0.000000916 0.000000167 0.000000447 36 1 -0.000000203 0.000000072 0.000000076 37 1 0.000000751 -0.000000330 -0.000000183 38 1 0.000000877 -0.000000529 -0.000000105 39 1 0.000001006 -0.000000807 0.000000027 40 1 0.000000291 -0.000000732 0.000000404 41 1 0.000000154 -0.000000444 0.000000264 42 1 -0.000000330 0.000000494 -0.000000202 43 1 -0.000000048 0.000000499 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001064 RMS 0.000000452 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 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 48 DE= 2.73D-12 DEPred=-1.00D-11 R=-2.72D-01 Trust test=-2.72D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00032 0.00266 0.00560 0.00647 0.01098 Eigenvalues --- 0.01237 0.01382 0.01504 0.01576 0.01799 Eigenvalues --- 0.01834 0.01881 0.01945 0.02032 0.02061 Eigenvalues --- 0.02064 0.02111 0.02124 0.02130 0.02170 Eigenvalues --- 0.02172 0.02180 0.02196 0.02200 0.02301 Eigenvalues --- 0.02337 0.02380 0.02424 0.02460 0.02503 Eigenvalues --- 0.02567 0.03980 0.04639 0.05442 0.05522 Eigenvalues --- 0.05762 0.06406 0.06571 0.07329 0.07437 Eigenvalues --- 0.07949 0.08383 0.09235 0.12530 0.12830 Eigenvalues --- 0.15179 0.15507 0.15808 0.15866 0.15982 Eigenvalues --- 0.16003 0.16004 0.16008 0.16041 0.16171 Eigenvalues --- 0.16196 0.16494 0.19159 0.21188 0.22000 Eigenvalues --- 0.22761 0.23034 0.23369 0.23664 0.23861 Eigenvalues --- 0.23957 0.24618 0.24759 0.24785 0.24932 Eigenvalues --- 0.25064 0.25424 0.25825 0.25964 0.26094 Eigenvalues --- 0.27116 0.30050 0.32331 0.33918 0.34383 Eigenvalues --- 0.34466 0.34899 0.35064 0.35269 0.35301 Eigenvalues --- 0.35322 0.35383 0.35460 0.35555 0.35738 Eigenvalues --- 0.35959 0.36083 0.36520 0.37400 0.40146 Eigenvalues --- 0.40806 0.41527 0.41810 0.42106 0.42354 Eigenvalues --- 0.43393 0.44011 0.44770 0.44860 0.45422 Eigenvalues --- 0.45780 0.46450 0.46628 0.46932 0.48576 Eigenvalues --- 0.48872 0.51477 0.52206 0.52585 0.53060 Eigenvalues --- 0.53465 0.54059 0.54559 0.56528 0.57582 Eigenvalues --- 0.60056 0.67085 1.26241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.77248108D-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: 0.55660 0.44340 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 0.00000 0.00000 -0.00000 0.00000 3.36026 R2 3.19022 -0.00000 0.00000 -0.00000 0.00000 3.19022 R3 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R4 2.59229 0.00000 0.00000 -0.00000 0.00000 2.59229 R5 1.82725 -0.00000 -0.00000 0.00000 0.00000 1.82725 R6 2.66714 0.00000 0.00000 -0.00000 0.00000 2.66714 R7 2.56903 0.00000 0.00000 -0.00000 0.00000 2.56903 R8 2.49446 0.00000 -0.00000 0.00000 0.00000 2.49446 R9 2.55396 0.00000 0.00000 -0.00000 0.00000 2.55396 R10 2.49478 0.00000 -0.00000 0.00000 -0.00000 2.49478 R11 2.54482 0.00000 0.00000 -0.00000 -0.00000 2.54482 R12 2.71851 0.00000 0.00000 0.00000 0.00000 2.71851 R13 2.53484 0.00000 0.00000 -0.00000 0.00000 2.53484 R14 2.53129 0.00000 -0.00000 0.00000 -0.00000 2.53129 R15 2.19747 0.00000 0.00000 -0.00000 -0.00000 2.19747 R16 2.04359 0.00000 0.00000 -0.00000 0.00000 2.04359 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92698 0.00000 0.00000 -0.00000 0.00000 2.92698 R19 2.05549 -0.00000 -0.00000 0.00000 0.00000 2.05549 R20 2.06472 -0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95377 -0.00000 -0.00000 0.00000 -0.00000 2.95376 R22 2.78763 0.00000 0.00000 0.00000 0.00000 2.78763 R23 2.64032 -0.00000 -0.00000 0.00000 -0.00000 2.64032 R24 2.63684 0.00000 -0.00000 0.00000 0.00000 2.63684 R25 2.62436 0.00000 0.00000 -0.00000 0.00000 2.62436 R26 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R27 2.64345 -0.00000 -0.00000 0.00000 -0.00000 2.64345 R28 2.61070 -0.00000 0.00000 -0.00000 0.00000 2.61070 R29 2.06004 -0.00000 -0.00000 -0.00000 -0.00000 2.06004 R30 2.58507 0.00000 -0.00000 0.00000 -0.00000 2.58507 R31 2.61351 -0.00000 -0.00000 0.00000 -0.00000 2.61351 R32 2.04971 -0.00000 -0.00000 0.00000 -0.00000 2.04971 R33 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R34 2.04501 -0.00000 0.00000 -0.00000 0.00000 2.04501 R35 2.77691 0.00000 -0.00000 0.00000 -0.00000 2.77691 R36 2.64939 0.00000 -0.00000 0.00000 -0.00000 2.64939 R37 2.65089 0.00000 -0.00000 0.00000 -0.00000 2.65089 R38 2.62051 0.00000 0.00000 -0.00000 0.00000 2.62051 R39 2.05043 -0.00000 0.00000 0.00000 0.00000 2.05043 R40 2.64911 -0.00000 0.00000 -0.00000 -0.00000 2.64911 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 -0.00000 0.00000 -0.00000 -0.00000 2.65033 R43 2.70204 -0.00000 0.00000 -0.00000 -0.00000 2.70204 R44 2.61881 0.00000 0.00000 -0.00000 0.00000 2.61881 R45 2.05045 -0.00000 -0.00000 -0.00000 -0.00000 2.05045 R46 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 A1 1.55103 0.00000 -0.00000 0.00000 -0.00000 1.55103 A2 1.90084 -0.00000 -0.00000 0.00000 -0.00000 1.90084 A3 1.78705 -0.00000 -0.00000 0.00000 -0.00000 1.78705 A4 1.78447 -0.00000 -0.00000 0.00000 -0.00000 1.78447 A5 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A6 2.10902 0.00000 -0.00000 0.00000 -0.00000 2.10902 A7 2.24911 -0.00000 0.00000 -0.00000 0.00000 2.24911 A8 1.95611 0.00000 -0.00000 -0.00000 -0.00000 1.95611 A9 2.01136 0.00000 0.00000 -0.00000 0.00000 2.01136 A10 2.15077 -0.00000 -0.00000 0.00000 -0.00000 2.15077 A11 2.12102 -0.00000 0.00000 -0.00000 0.00000 2.12102 A12 1.92506 0.00000 0.00000 -0.00000 0.00000 1.92506 A13 2.21936 0.00000 0.00000 -0.00000 0.00000 2.21936 A14 2.13876 -0.00000 -0.00000 0.00000 -0.00000 2.13876 A15 1.93081 0.00000 0.00000 -0.00000 0.00000 1.93081 A16 1.88049 -0.00000 -0.00000 0.00000 -0.00000 1.88049 A17 1.91743 -0.00000 0.00000 -0.00000 0.00000 1.91743 A18 1.92854 -0.00000 -0.00000 0.00000 -0.00000 1.92854 A19 1.88931 -0.00000 0.00000 0.00000 0.00000 1.88931 A20 1.91747 0.00000 -0.00000 -0.00000 -0.00000 1.91747 A21 1.82851 -0.00000 -0.00000 0.00000 -0.00000 1.82851 A22 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A23 1.96026 0.00000 -0.00000 0.00000 -0.00000 1.96026 A24 1.90570 0.00000 -0.00000 0.00000 -0.00000 1.90570 A25 1.94711 0.00000 -0.00000 0.00000 -0.00000 1.94711 A26 1.86949 0.00000 0.00000 -0.00000 0.00000 1.86949 A27 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A28 2.12375 -0.00000 -0.00000 -0.00000 -0.00000 2.12375 A29 2.06941 -0.00000 -0.00000 -0.00000 -0.00000 2.06941 A30 2.07560 0.00000 0.00000 -0.00000 0.00000 2.07560 A31 2.13280 -0.00000 -0.00000 0.00000 -0.00000 2.13280 A32 2.07284 -0.00000 0.00000 -0.00000 0.00000 2.07284 A33 2.06716 -0.00000 -0.00000 -0.00000 -0.00000 2.06716 A34 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A35 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A36 2.06820 0.00000 -0.00000 0.00000 -0.00000 2.06820 A37 2.06723 -0.00000 0.00000 0.00000 0.00000 2.06723 A38 2.14658 -0.00000 0.00000 -0.00000 0.00000 2.14658 A39 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A40 2.05565 -0.00000 -0.00000 -0.00000 -0.00000 2.05565 A41 2.09785 -0.00000 -0.00000 0.00000 -0.00000 2.09785 A42 2.12842 0.00000 0.00000 -0.00000 0.00000 2.12842 A43 2.22259 0.00000 -0.00000 0.00000 -0.00000 2.22259 A44 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 A45 2.01299 -0.00000 -0.00000 -0.00000 -0.00000 2.01299 A46 1.96756 -0.00000 0.00000 0.00000 0.00000 1.96756 A47 2.19511 0.00000 -0.00000 0.00000 -0.00000 2.19511 A48 2.11912 0.00000 -0.00000 -0.00000 -0.00000 2.11912 A49 1.95000 0.00000 -0.00000 -0.00000 -0.00000 1.95000 A50 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A51 2.23105 -0.00000 -0.00000 -0.00000 -0.00000 2.23105 A52 2.00000 -0.00000 0.00000 0.00000 0.00000 2.00000 A53 2.09664 0.00000 0.00000 -0.00000 0.00000 2.09664 A54 2.18645 0.00000 -0.00000 -0.00000 -0.00000 2.18645 A55 2.12165 0.00000 -0.00000 -0.00000 -0.00000 2.12165 A56 2.07935 -0.00000 0.00000 0.00000 0.00000 2.07935 A57 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A58 2.10434 -0.00000 -0.00000 -0.00000 -0.00000 2.10434 A59 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A60 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A61 2.08803 0.00000 -0.00000 0.00000 -0.00000 2.08803 A62 2.10190 -0.00000 0.00000 -0.00000 0.00000 2.10190 A63 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A64 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A65 2.09105 -0.00000 -0.00000 0.00000 -0.00000 2.09105 A66 2.09284 -0.00000 -0.00000 -0.00000 -0.00000 2.09284 A67 2.08745 0.00000 -0.00000 0.00000 -0.00000 2.08745 A68 2.09291 0.00000 -0.00000 0.00000 -0.00000 2.09291 A69 2.10282 -0.00000 0.00000 -0.00000 0.00000 2.10282 A70 2.10506 -0.00000 -0.00000 -0.00000 -0.00000 2.10506 A71 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A72 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A73 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 A74 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00726 -0.00000 -0.00000 0.00000 -0.00000 -0.00726 D2 3.07784 -0.00000 -0.00000 0.00000 -0.00000 3.07784 D3 0.00029 0.00000 -0.00000 -0.00000 -0.00000 0.00029 D4 3.12662 0.00000 -0.00000 -0.00000 -0.00000 3.12662 D5 -2.87951 -0.00000 -0.00000 0.00000 -0.00000 -2.87952 D6 -0.81658 -0.00000 -0.00000 0.00000 -0.00000 -0.81658 D7 1.28721 0.00000 -0.00000 0.00000 -0.00000 1.28720 D8 0.00370 0.00000 0.00000 -0.00000 0.00000 0.00370 D9 3.13641 -0.00000 -0.00000 0.00000 -0.00000 3.13641 D10 -0.01131 -0.00000 -0.00000 0.00000 -0.00000 -0.01131 D11 3.12981 -0.00000 -0.00000 -0.00000 -0.00000 3.12981 D12 -0.01206 0.00000 0.00000 -0.00000 0.00000 -0.01206 D13 -3.02690 0.00000 -0.00000 0.00000 -0.00000 -3.02690 D14 0.00516 -0.00000 -0.00000 0.00000 -0.00000 0.00516 D15 -3.12772 0.00000 0.00000 -0.00000 -0.00000 -3.12772 D16 0.01550 -0.00000 -0.00000 -0.00000 -0.00000 0.01550 D17 -3.12565 -0.00000 0.00000 0.00000 0.00000 -3.12565 D18 3.01723 0.00000 0.00000 -0.00000 0.00000 3.01723 D19 -0.12391 0.00000 0.00000 -0.00000 0.00000 -0.12391 D20 1.75012 0.00000 0.00000 -0.00000 0.00000 1.75012 D21 -0.35969 0.00000 0.00000 -0.00000 0.00000 -0.35969 D22 -2.44819 0.00000 0.00000 -0.00000 0.00000 -2.44819 D23 -1.23814 0.00000 0.00000 -0.00000 0.00000 -1.23814 D24 2.93524 -0.00000 0.00000 -0.00000 0.00000 2.93524 D25 0.84674 0.00000 0.00000 -0.00000 0.00000 0.84674 D26 0.01244 -0.00000 0.00000 -0.00000 0.00000 0.01244 D27 -3.07544 0.00000 0.00000 -0.00000 0.00000 -3.07544 D28 -0.01246 0.00000 -0.00000 0.00000 -0.00000 -0.01246 D29 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D30 1.20773 0.00000 -0.00000 0.00000 0.00000 1.20773 D31 -0.88738 -0.00000 0.00000 0.00000 0.00000 -0.88738 D32 -2.95035 -0.00000 -0.00000 0.00000 -0.00000 -2.95035 D33 -2.99444 0.00000 -0.00000 0.00000 0.00000 -2.99444 D34 1.19364 0.00000 0.00000 0.00000 0.00000 1.19364 D35 -0.86933 -0.00000 -0.00000 0.00000 -0.00000 -0.86933 D36 -0.89401 0.00000 -0.00000 0.00000 0.00000 -0.89401 D37 -2.98913 -0.00000 -0.00000 0.00000 0.00000 -2.98913 D38 1.23109 -0.00000 -0.00000 0.00000 -0.00000 1.23109 D39 -0.08428 0.00000 -0.00000 0.00000 -0.00000 -0.08428 D40 -3.11844 0.00000 -0.00000 0.00000 -0.00000 -3.11844 D41 1.93211 -0.00000 -0.00000 0.00000 -0.00000 1.93211 D42 -1.10205 -0.00000 -0.00000 0.00000 -0.00000 -1.10205 D43 -2.24009 -0.00000 -0.00000 0.00000 -0.00000 -2.24009 D44 1.00894 -0.00000 -0.00000 0.00000 -0.00000 1.00894 D45 0.13403 0.00000 0.00001 -0.00000 0.00000 0.13403 D46 -3.00955 -0.00000 0.00000 -0.00000 0.00000 -3.00955 D47 -1.91297 0.00000 0.00001 -0.00000 0.00000 -1.91297 D48 1.22663 0.00000 0.00001 -0.00000 0.00000 1.22663 D49 2.28566 0.00000 0.00001 -0.00000 0.00000 2.28566 D50 -0.85792 0.00000 0.00000 -0.00000 0.00000 -0.85792 D51 -3.06400 0.00000 0.00000 -0.00000 -0.00000 -3.06400 D52 0.00990 0.00000 0.00000 -0.00000 0.00000 0.00990 D53 -0.02649 -0.00000 -0.00000 -0.00000 -0.00000 -0.02649 D54 3.04741 0.00000 0.00000 -0.00000 0.00000 3.04741 D55 0.02297 -0.00000 -0.00000 0.00000 -0.00000 0.02297 D56 3.11062 0.00000 -0.00000 0.00000 0.00000 3.11062 D57 -3.01212 -0.00000 -0.00000 0.00000 -0.00000 -3.01212 D58 0.07553 0.00000 -0.00000 0.00000 0.00000 0.07553 D59 3.13736 -0.00000 0.00000 -0.00000 0.00000 3.13736 D60 -0.05393 -0.00000 0.00000 -0.00000 0.00000 -0.05393 D61 0.06111 -0.00000 -0.00000 0.00000 -0.00000 0.06111 D62 -3.13018 -0.00000 -0.00000 -0.00000 -0.00000 -3.13018 D63 -3.10520 0.00000 -0.00000 0.00000 -0.00000 -3.10520 D64 0.08696 -0.00000 -0.00000 0.00000 -0.00000 0.08696 D65 0.08676 0.00000 -0.00000 0.00000 -0.00000 0.08676 D66 -3.00426 -0.00000 -0.00000 0.00000 -0.00000 -3.00426 D67 -0.03786 -0.00000 0.00000 -0.00000 0.00000 -0.03786 D68 3.05071 0.00000 0.00000 -0.00000 0.00000 3.05071 D69 3.04351 0.00000 0.00000 -0.00000 0.00000 3.04351 D70 -0.04286 -0.00000 0.00000 -0.00000 -0.00000 -0.04286 D71 0.06879 0.00000 -0.00000 0.00000 -0.00000 0.06879 D72 -3.13387 -0.00000 -0.00000 0.00000 -0.00000 -3.13387 D73 -3.07084 0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.00969 -0.00000 -0.00000 0.00000 -0.00000 0.00968 D75 0.00682 -0.00000 0.00000 -0.00000 0.00000 0.00682 D76 3.13399 0.00000 -0.00000 -0.00000 -0.00000 3.13399 D77 -3.11811 -0.00000 0.00000 0.00000 0.00000 -3.11811 D78 0.00906 0.00000 0.00000 -0.00000 0.00000 0.00906 D79 -2.99521 0.00000 0.00004 0.00000 0.00004 -2.99517 D80 0.14406 0.00000 0.00004 0.00000 0.00004 0.14410 D81 0.16154 0.00000 0.00004 0.00000 0.00004 0.16158 D82 -2.98238 0.00000 0.00004 0.00000 0.00004 -2.98233 D83 -3.13921 -0.00000 0.00000 0.00000 0.00000 -3.13921 D84 0.01441 0.00000 0.00000 0.00000 0.00000 0.01441 D85 0.00471 -0.00000 0.00000 0.00000 0.00000 0.00471 D86 -3.12486 0.00000 0.00000 -0.00000 0.00000 -3.12485 D87 3.13948 0.00000 -0.00000 -0.00000 -0.00000 3.13948 D88 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D89 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D90 3.13912 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D91 -0.00181 0.00000 -0.00000 0.00000 -0.00000 -0.00181 D92 -3.13928 0.00000 0.00000 -0.00000 0.00000 -3.13928 D93 3.12799 -0.00000 -0.00000 0.00000 -0.00000 3.12799 D94 -0.00947 -0.00000 -0.00000 -0.00000 -0.00000 -0.00947 D95 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00147 D96 -3.14115 0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D97 3.13602 -0.00000 -0.00000 0.00000 -0.00000 3.13602 D98 -0.00366 -0.00000 -0.00000 -0.00000 -0.00000 -0.00367 D99 0.00179 -0.00000 0.00000 0.00000 0.00000 0.00179 D100 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D101 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D102 -0.00168 -0.00000 -0.00000 0.00000 -0.00000 -0.00168 D103 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D104 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D105 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D106 0.00080 -0.00000 0.00000 -0.00000 0.00000 0.00080 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=-4.363639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183380 5.330482 7.762777 2 9 0 -0.085438 7.402317 1.271815 3 9 0 2.977815 10.137396 4.855356 4 8 0 2.686759 5.905088 5.076838 5 1 0 1.737216 5.731746 5.019504 6 7 0 4.841352 6.199044 1.554286 7 7 0 4.816780 8.211951 2.588406 8 7 0 4.679064 7.212155 3.487289 9 7 0 1.868456 7.711925 8.779726 10 7 0 -0.065142 9.160823 15.984447 11 6 0 4.913711 7.552488 1.448846 12 6 0 4.684529 6.024119 2.853224 13 6 0 4.398434 7.496479 4.869280 14 6 0 2.892472 7.298139 5.172280 15 6 0 2.048349 8.086317 4.118996 16 6 0 1.300382 7.382515 3.171704 17 6 0 0.629435 8.091637 2.183975 18 6 0 0.632470 9.490143 2.152833 19 6 0 1.408763 10.168289 3.072664 20 6 0 2.117867 9.476108 4.015727 21 6 0 2.532542 7.827718 6.501215 22 6 0 2.184417 7.103450 7.626808 23 6 0 1.763776 5.489006 9.390291 24 6 0 1.641519 6.834695 9.766253 25 6 0 1.279410 7.311333 11.108287 26 6 0 1.204758 6.437415 12.202037 27 6 0 0.858219 6.909002 13.459212 28 6 0 0.582612 8.272001 13.636562 29 6 0 0.658042 9.155942 12.550310 30 6 0 1.004940 8.673833 11.298226 31 6 0 0.225457 8.762349 14.931359 32 1 0 5.049356 8.067160 0.507472 33 1 0 4.572563 5.086240 3.376123 34 1 0 1.275537 6.299606 3.144246 35 1 0 -0.014673 9.994916 1.435348 36 1 0 2.538636 8.905148 6.626077 37 1 0 1.608857 4.611581 10.004472 38 1 0 1.427400 5.381968 12.084681 39 1 0 0.803227 6.231095 14.304451 40 1 0 0.443706 10.209817 12.694355 41 1 0 1.066024 9.347127 10.450052 42 1 0 4.693557 8.525395 5.062594 43 1 0 4.968460 6.820042 5.510594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181408 0.000000 3 F 5.673680 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808135 4.489772 4.579932 0.966937 0.000000 6 N 6.809154 5.079461 5.466302 4.139692 4.675656 7 N 6.481648 5.140103 3.496883 4.006356 4.641698 8 N 5.296123 5.257848 3.650053 2.864326 3.632321 9 N 2.608569 7.764167 4.744920 4.200674 4.251776 10 N 9.344690 14.817365 11.578857 11.711051 11.629146 11 C 7.228951 5.004536 4.694012 4.564599 5.114178 12 C 5.553430 5.210842 4.882669 2.991606 3.669455 13 C 4.239143 5.749412 2.998798 2.346366 3.196706 14 C 3.329439 4.908404 2.858164 1.411389 1.952317 15 C 4.570557 3.623169 2.369189 2.466330 2.540024 16 C 5.105730 2.351695 3.638384 2.781073 2.515994 17 C 6.415742 1.348422 4.103206 4.169200 3.851816 18 C 7.153990 2.377100 3.636373 5.061869 4.854257 19 C 6.782445 3.623024 2.375051 4.881072 4.856025 20 C 5.588460 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863567 2.870842 2.397736 2.687212 22 C 1.778174 6.754813 4.185123 2.861951 2.979864 23 C 1.688194 8.543419 6.606591 4.430677 4.377603 24 C 2.563238 8.686775 6.067160 4.893599 4.874144 25 C 3.991663 9.931127 7.068971 6.351105 6.306977 26 C 4.678679 11.048322 8.414708 7.297134 7.236730 27 C 6.057817 12.233826 9.430882 8.638032 8.566635 28 C 6.761386 12.413284 9.291193 9.126806 9.057576 29 C 6.315162 11.438200 8.096722 8.398603 8.342828 30 C 5.006607 10.165363 6.895275 7.014281 6.972407 31 C 8.185337 13.730604 10.535276 10.551470 10.474485 32 H 8.266962 5.233770 5.242257 5.579921 6.064887 33 H 5.001058 5.611533 5.499593 2.668182 3.340145 34 H 4.805643 2.564026 4.533683 2.425304 2.013008 35 H 8.162398 2.598715 4.546619 6.106134 5.838656 36 H 3.767829 6.149178 2.201537 3.379710 3.646070 37 H 2.423240 9.322990 7.676071 5.207362 5.110886 38 H 4.387825 11.103538 8.790962 7.139293 7.080611 39 H 6.746068 13.115300 10.453392 9.423525 9.345155 40 H 7.152261 11.774400 8.238741 9.032638 8.979400 41 H 4.960178 9.452418 5.964905 6.583756 6.558379 42 H 4.878467 6.202428 2.363316 3.300522 4.067712 43 H 3.879148 6.621796 3.923881 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958260 6.875687 6.013250 0.000000 10 N 15.526602 14.289416 13.508655 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448605 12 C 1.320012 2.207765 1.346662 6.775129 14.311789 13 C 3.587297 2.426787 1.438573 4.662488 12.092993 14 C 4.253942 3.348793 2.457335 3.772731 11.363100 15 C 4.235612 3.165864 2.843215 4.679202 12.100013 16 C 4.068798 3.659679 3.397662 5.646338 13.007437 17 C 4.660329 4.208550 4.344146 6.721851 13.859243 18 C 5.376270 4.396811 4.831658 6.971760 13.853110 19 C 5.462879 3.959336 4.427811 6.230217 13.034628 20 C 4.920896 3.304462 3.458967 5.086279 12.170258 21 C 5.696955 4.547027 3.751030 2.376137 9.922541 22 C 6.689752 5.791683 4.834324 1.341377 8.896259 23 C 8.448586 7.937310 6.805408 2.307621 7.765956 24 C 8.836254 7.968726 6.985309 1.339503 6.854888 25 C 10.256879 9.268898 8.345483 2.435086 5.385663 26 C 11.254166 10.421976 9.413706 3.711749 4.830757 27 C 12.573649 11.642263 10.683164 4.854158 3.507151 28 C 12.977496 11.831886 10.995996 5.055288 2.592712 29 C 12.130782 10.836316 10.103726 4.215162 3.509461 30 C 10.760437 9.518635 8.754794 2.830860 4.831449 31 C 14.381345 13.180730 12.377578 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336797 33 H 2.151667 3.232678 2.131482 6.588273 14.038531 34 H 3.905525 4.062809 3.540397 5.839934 13.223265 35 H 6.164720 5.277446 5.829698 7.918214 14.573076 36 H 6.192622 4.687562 4.159284 2.551691 9.717208 37 H 9.185571 8.845985 7.659166 3.343580 7.697920 38 H 11.100085 10.472627 9.372195 4.067672 5.631661 39 H 13.374386 12.541854 11.532371 5.818088 3.487084 40 H 12.630389 11.191311 10.568552 4.857335 3.490561 41 H 10.163572 8.784206 8.129713 2.471391 5.651882 42 H 4.212123 2.497005 2.050950 4.739198 11.930459 43 H 4.006765 3.240308 2.081169 4.592679 11.854029 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195718 1.548893 0.000000 15 C 3.952843 3.578307 2.536480 1.563065 0.000000 16 C 4.006654 3.660481 3.534498 2.558158 1.397196 17 C 4.380196 4.600686 4.665879 3.831571 2.399511 18 C 4.751750 5.378015 5.053341 4.362286 2.800221 19 C 4.665175 5.287054 4.393692 3.853250 2.416297 20 C 4.255106 4.455939 3.138226 2.584796 1.395355 21 C 5.592151 4.603462 2.500897 1.475152 2.444644 22 C 6.768891 5.495691 3.558132 2.562021 3.645447 23 C 8.789004 7.179860 5.604544 4.726366 5.883328 24 C 8.966701 7.596507 5.658523 4.783749 5.798584 25 C 10.323328 9.022074 6.977664 6.151287 7.074041 26 C 11.429385 9.983984 8.067869 7.280571 8.292531 27 C 12.692910 11.309759 9.309414 8.541830 9.489052 28 C 12.954402 11.754108 9.593079 8.827680 9.631558 29 C 11.996845 10.956934 8.703021 7.929656 8.611858 30 C 10.655805 9.585323 7.364327 6.556106 7.278408 31 C 14.325558 13.162924 10.966384 10.222353 10.985769 32 H 1.081421 3.132039 4.446880 5.196534 4.695691 33 H 3.148517 1.079619 2.840615 3.307776 3.990486 34 H 4.204807 3.432464 3.763074 2.779292 2.177088 35 H 5.500418 6.313485 6.124507 5.448738 3.885972 36 H 5.854433 5.209568 2.920536 2.195724 2.682595 37 H 9.631704 7.911724 6.517252 5.675856 6.848779 38 H 11.401162 9.810252 8.084566 7.321164 8.435118 39 H 13.561295 12.092888 10.175911 9.428684 10.427639 40 H 12.389665 11.504456 9.177902 8.429469 8.978915 41 H 9.952243 9.046975 6.758319 5.948878 6.529692 42 H 3.748891 3.337331 1.087721 2.182223 2.842585 43 H 4.127623 2.788499 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577998 4.725466 5.028156 4.300711 3.011112 22 C 4.550533 5.746208 6.170028 5.543925 4.321324 23 C 6.516973 7.745412 8.346841 7.869824 6.701365 24 C 6.626052 7.752107 8.126115 7.481387 6.346063 25 C 7.936930 8.981909 9.239367 8.529371 7.462819 26 C 9.080159 10.170006 10.518230 9.864405 8.779698 27 C 10.307887 11.339397 11.599459 10.899836 9.866922 28 C 10.527090 11.454103 11.548263 10.764495 9.816687 29 C 9.566395 10.420867 10.402878 9.561077 8.664451 30 C 8.233781 9.140543 9.189304 8.369967 7.410603 31 C 11.889024 12.771407 12.805704 12.000230 11.101427 32 H 4.649911 4.727258 4.923512 4.924314 4.783995 33 H 4.002728 5.099205 6.034495 5.994075 5.070066 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972956 4.902970 4.897509 3.936861 2.704989 37 H 7.379699 8.615697 9.295264 8.886338 7.732256 38 H 9.135616 10.295777 10.777319 10.204198 9.074510 39 H 11.203169 12.263676 12.582224 11.917265 10.868129 40 H 9.970377 10.723305 10.567746 9.670057 8.869032 41 H 7.542479 8.372270 8.309770 7.430857 6.521008 42 H 4.049108 4.999168 5.088209 4.177175 2.938360 43 H 4.386522 5.613420 6.099574 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550882 1.469477 0.000000 26 C 6.016255 4.726104 3.019586 2.506319 1.401997 27 C 7.215339 5.984442 4.403696 3.775847 2.422007 28 C 7.410316 6.328383 5.212583 4.262208 2.792952 29 C 6.470663 5.548281 4.965359 3.755847 2.422418 30 C 5.104977 4.163722 3.789350 2.476813 1.402789 31 C 8.789965 7.742476 6.616996 5.692046 4.222812 32 H 6.505124 7.734439 9.815619 9.942703 11.276570 33 H 4.630722 5.276428 6.649941 7.244438 8.693805 34 H 3.896720 4.643876 6.317319 6.653663 8.028048 35 H 6.070260 7.178492 9.313819 9.062778 10.121365 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082170 2.236080 2.935235 38 H 6.195007 4.838306 2.717415 2.744334 2.167417 39 H 8.150473 6.874562 5.061849 4.654278 3.407217 40 H 6.956480 6.193515 5.911470 4.626011 3.408111 41 H 4.478012 3.775659 4.061410 2.666662 2.150177 42 H 2.688191 3.859132 6.044190 5.856433 7.048457 43 H 2.816104 3.508501 5.205161 5.401795 6.721951 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793924 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417723 13.662156 13.869634 12.864643 11.539745 33 H 9.542774 10.898967 11.460601 10.772727 9.399919 34 H 9.059116 10.341374 10.698559 9.849568 8.496915 35 H 11.404579 12.444200 12.336726 11.166863 10.003062 36 H 6.241817 7.314379 7.305738 6.220617 4.922876 37 H 2.885526 4.216257 5.257749 5.294956 4.305857 38 H 1.085040 2.131932 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159208 1.085053 2.150211 41 H 3.399282 3.878489 3.397562 2.148042 1.084645 42 H 8.216023 9.371539 9.511940 8.529294 7.246450 43 H 7.686825 8.948884 9.347470 8.578679 7.255530 31 32 33 34 35 31 C 0.000000 32 H 15.225038 0.000000 33 H 12.881559 4.164418 0.000000 34 H 12.087340 4.931383 3.520852 0.000000 35 H 13.554305 5.497416 6.993171 4.270866 0.000000 36 H 8.622581 6.666578 5.411388 4.528511 5.886480 37 H 6.589149 10.675723 7.276253 7.072710 10.249197 38 H 4.579871 12.424193 9.263826 8.988687 11.694749 39 H 2.670969 14.551885 11.616666 11.170404 13.433135 40 H 2.673383 13.203148 11.407364 10.353080 11.270384 41 H 4.596806 10.787036 8.971703 7.918717 9.102332 42 H 10.835708 4.591917 3.832312 4.507444 6.122404 43 H 10.724712 5.156847 2.778267 4.416801 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591207 2.225689 0.000000 39 H 8.313822 4.664942 2.457232 0.000000 40 H 6.550946 6.319279 4.964623 4.307190 0.000000 41 H 4.121495 4.787338 4.304078 4.963376 2.483628 42 H 2.689307 7.018224 8.358147 10.286418 8.896195 43 H 3.390577 6.029857 7.604326 9.748228 9.141685 41 42 43 41 H 0.000000 42 H 6.546674 0.000000 43 H 6.783319 1.784518 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396537 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4998332839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4550343590 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= -0.000038 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2535. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2055 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3227 1117. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000398 -0.000000075 -0.000000197 2 9 -0.000000596 0.000000173 0.000000228 3 9 -0.000000564 0.000000287 0.000000134 4 8 0.000000012 0.000000214 -0.000000206 5 1 0.000000058 0.000000112 -0.000000106 6 7 -0.000000401 0.000000798 -0.000000399 7 7 -0.000000557 0.000000747 -0.000000260 8 7 -0.000000313 0.000000629 -0.000000306 9 7 0.000000187 -0.000000218 0.000000056 10 7 0.000000785 -0.000001060 0.000000396 11 6 -0.000000599 0.000000841 -0.000000288 12 6 -0.000000242 0.000000648 -0.000000430 13 6 -0.000000215 0.000000483 -0.000000234 14 6 -0.000000173 0.000000235 -0.000000107 15 6 -0.000000363 0.000000229 0.000000066 16 6 -0.000000380 0.000000210 0.000000080 17 6 -0.000000588 0.000000218 0.000000209 18 6 -0.000000786 0.000000173 0.000000325 19 6 -0.000000764 0.000000249 0.000000303 20 6 -0.000000579 0.000000208 0.000000158 21 6 -0.000000080 0.000000090 -0.000000010 22 6 0.000000144 -0.000000038 -0.000000064 23 6 0.000000549 -0.000000251 -0.000000125 24 6 0.000000412 -0.000000303 -0.000000005 25 6 0.000000500 -0.000000490 0.000000067 26 6 0.000000735 -0.000000575 -0.000000006 27 6 0.000000804 -0.000000735 0.000000081 28 6 0.000000643 -0.000000766 0.000000246 29 6 0.000000414 -0.000000677 0.000000304 30 6 0.000000343 -0.000000532 0.000000222 31 6 0.000000732 -0.000000951 0.000000284 32 1 -0.000000767 0.000000929 -0.000000277 33 1 -0.000000051 0.000000630 -0.000000478 34 1 -0.000000240 0.000000194 -0.000000010 35 1 -0.000000922 0.000000173 0.000000444 36 1 -0.000000206 0.000000066 0.000000072 37 1 0.000000743 -0.000000332 -0.000000197 38 1 0.000000861 -0.000000532 -0.000000102 39 1 0.000000993 -0.000000813 0.000000036 40 1 0.000000291 -0.000000723 0.000000410 41 1 0.000000159 -0.000000445 0.000000269 42 1 -0.000000329 0.000000490 -0.000000204 43 1 -0.000000049 0.000000493 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001060 RMS 0.000000451 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 0.000000008 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 49 DE= 2.86D-11 DEPred=-4.36D-12 R=-6.57D+00 Trust test=-6.57D+00 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00280 0.00560 0.00627 0.01085 Eigenvalues --- 0.01238 0.01383 0.01508 0.01577 0.01799 Eigenvalues --- 0.01834 0.01890 0.01945 0.02031 0.02060 Eigenvalues --- 0.02064 0.02095 0.02124 0.02130 0.02170 Eigenvalues --- 0.02172 0.02181 0.02196 0.02200 0.02303 Eigenvalues --- 0.02351 0.02384 0.02425 0.02461 0.02509 Eigenvalues --- 0.02569 0.03976 0.04638 0.05436 0.05521 Eigenvalues --- 0.05753 0.06421 0.06563 0.07325 0.07346 Eigenvalues --- 0.07954 0.08383 0.09233 0.12520 0.12782 Eigenvalues --- 0.15108 0.15499 0.15803 0.15865 0.15979 Eigenvalues --- 0.15998 0.16005 0.16007 0.16043 0.16167 Eigenvalues --- 0.16192 0.16492 0.19097 0.21109 0.22001 Eigenvalues --- 0.22748 0.23037 0.23362 0.23607 0.23853 Eigenvalues --- 0.23961 0.24623 0.24741 0.24788 0.24935 Eigenvalues --- 0.25069 0.25418 0.25814 0.25960 0.26053 Eigenvalues --- 0.27088 0.30053 0.32238 0.33929 0.34383 Eigenvalues --- 0.34436 0.34899 0.35054 0.35262 0.35300 Eigenvalues --- 0.35319 0.35383 0.35443 0.35555 0.35738 Eigenvalues --- 0.35958 0.36082 0.36542 0.37415 0.39958 Eigenvalues --- 0.40781 0.41505 0.41837 0.41982 0.42347 Eigenvalues --- 0.43273 0.43986 0.44791 0.44856 0.45417 Eigenvalues --- 0.45816 0.46449 0.46631 0.46937 0.48593 Eigenvalues --- 0.48866 0.51448 0.52200 0.52566 0.52986 Eigenvalues --- 0.53466 0.54060 0.54513 0.56539 0.57361 Eigenvalues --- 0.60053 0.67036 1.26190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.09318591D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.96511543D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 0.00000 0.00000 -0.00000 -0.00000 3.36026 R2 3.19022 0.00000 0.00000 -0.00000 -0.00000 3.19022 R3 2.54815 0.00000 0.00000 0.00000 0.00000 2.54815 R4 2.59229 0.00000 0.00000 0.00000 0.00000 2.59229 R5 1.82725 -0.00000 0.00000 -0.00000 -0.00000 1.82725 R6 2.66714 0.00000 0.00000 -0.00000 -0.00000 2.66714 R7 2.56903 0.00000 0.00000 0.00000 0.00000 2.56903 R8 2.49446 -0.00000 0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 0.00000 0.00000 0.00000 0.00000 2.55396 R10 2.49478 -0.00000 0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 0.00000 0.00000 0.00000 0.00000 2.54482 R12 2.71851 0.00000 0.00000 -0.00000 -0.00000 2.71851 R13 2.53484 0.00000 0.00000 -0.00000 -0.00000 2.53484 R14 2.53129 -0.00000 0.00000 0.00000 0.00000 2.53129 R15 2.19747 0.00000 0.00000 0.00000 0.00000 2.19747 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92698 0.00000 0.00000 0.00000 0.00000 2.92698 R19 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95376 -0.00000 0.00000 0.00000 0.00000 2.95376 R22 2.78763 -0.00000 0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R24 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R25 2.62436 0.00000 0.00000 0.00000 0.00000 2.62436 R26 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R27 2.64345 -0.00000 0.00000 -0.00000 -0.00000 2.64345 R28 2.61070 0.00000 0.00000 0.00000 0.00000 2.61070 R29 2.06004 -0.00000 0.00000 0.00000 0.00000 2.06004 R30 2.58507 0.00000 0.00000 0.00000 0.00000 2.58507 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R33 2.65045 -0.00000 0.00000 0.00000 0.00000 2.65045 R34 2.04501 -0.00000 0.00000 -0.00000 -0.00000 2.04501 R35 2.77691 -0.00000 0.00000 0.00000 0.00000 2.77691 R36 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65089 -0.00000 0.00000 0.00000 0.00000 2.65089 R38 2.62051 0.00000 0.00000 -0.00000 -0.00000 2.62051 R39 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R40 2.64911 0.00000 0.00000 0.00000 0.00000 2.64911 R41 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 -0.00000 0.00000 -0.00000 -0.00000 2.65033 R43 2.70204 -0.00000 0.00000 -0.00000 -0.00000 2.70204 R44 2.61881 0.00000 0.00000 -0.00000 -0.00000 2.61881 R45 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R46 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 A1 1.55103 -0.00000 0.00000 0.00000 0.00000 1.55103 A2 1.90084 -0.00000 0.00000 0.00000 0.00000 1.90084 A3 1.78705 0.00000 0.00000 0.00000 0.00000 1.78705 A4 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A5 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A6 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A7 2.24911 -0.00000 0.00000 -0.00000 -0.00000 2.24911 A8 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A9 2.01136 0.00000 0.00000 0.00000 0.00000 2.01136 A10 2.15077 -0.00000 0.00000 0.00000 0.00000 2.15077 A11 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A12 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A13 2.21936 0.00000 0.00000 -0.00000 -0.00000 2.21936 A14 2.13876 0.00000 0.00000 0.00000 0.00000 2.13876 A15 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A16 1.88049 -0.00000 0.00000 0.00000 0.00000 1.88049 A17 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.88931 -0.00000 0.00000 -0.00000 -0.00000 1.88931 A20 1.91747 0.00000 0.00000 0.00000 0.00000 1.91747 A21 1.82851 0.00000 0.00000 0.00000 0.00000 1.82851 A22 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A23 1.96026 0.00000 0.00000 0.00000 0.00000 1.96026 A24 1.90570 0.00000 0.00000 -0.00000 -0.00000 1.90570 A25 1.94711 -0.00000 0.00000 -0.00000 -0.00000 1.94711 A26 1.86949 0.00000 0.00000 0.00000 0.00000 1.86949 A27 2.08515 -0.00000 0.00000 -0.00000 -0.00000 2.08515 A28 2.12375 0.00000 0.00000 0.00000 0.00000 2.12375 A29 2.06941 -0.00000 0.00000 0.00000 0.00000 2.06941 A30 2.07560 0.00000 0.00000 -0.00000 -0.00000 2.07560 A31 2.13280 -0.00000 0.00000 0.00000 0.00000 2.13280 A32 2.07284 0.00000 0.00000 -0.00000 -0.00000 2.07284 A33 2.06716 -0.00000 0.00000 0.00000 0.00000 2.06716 A34 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A35 2.12384 0.00000 0.00000 -0.00000 -0.00000 2.12384 A36 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A37 2.06723 -0.00000 0.00000 0.00000 0.00000 2.06723 A38 2.14658 -0.00000 0.00000 -0.00000 -0.00000 2.14658 A39 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A40 2.05565 -0.00000 0.00000 0.00000 0.00000 2.05565 A41 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A42 2.12842 0.00000 0.00000 0.00000 0.00000 2.12842 A43 2.22259 -0.00000 0.00000 -0.00000 -0.00000 2.22259 A44 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 -0.00000 0.00000 0.00000 0.00000 2.01299 A46 1.96756 -0.00000 0.00000 -0.00000 -0.00000 1.96756 A47 2.19511 0.00000 0.00000 0.00000 0.00000 2.19511 A48 2.11912 0.00000 0.00000 0.00000 0.00000 2.11912 A49 1.95000 0.00000 0.00000 0.00000 0.00000 1.95000 A50 2.10202 -0.00000 0.00000 -0.00000 -0.00000 2.10202 A51 2.23105 0.00000 0.00000 0.00000 0.00000 2.23105 A52 2.00000 -0.00000 0.00000 -0.00000 -0.00000 2.00000 A53 2.09664 -0.00000 0.00000 -0.00000 -0.00000 2.09664 A54 2.18645 0.00000 0.00000 0.00000 0.00000 2.18645 A55 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A56 2.07935 -0.00000 0.00000 -0.00000 -0.00000 2.07935 A57 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A58 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A59 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A60 2.07160 -0.00000 0.00000 -0.00000 -0.00000 2.07160 A61 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A65 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A66 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A67 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A68 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A69 2.10282 -0.00000 0.00000 -0.00000 -0.00000 2.10282 A70 2.10506 0.00000 0.00000 0.00000 0.00000 2.10506 A71 2.07833 -0.00000 0.00000 -0.00000 -0.00000 2.07833 A72 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00726 0.00000 0.00000 0.00000 0.00000 -0.00726 D2 3.07784 0.00000 0.00000 0.00000 0.00000 3.07784 D3 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D4 3.12662 0.00000 0.00000 0.00001 0.00001 3.12663 D5 -2.87952 -0.00000 0.00000 0.00000 0.00000 -2.87951 D6 -0.81658 -0.00000 0.00000 0.00000 0.00000 -0.81658 D7 1.28720 0.00000 0.00000 0.00000 0.00000 1.28721 D8 0.00370 0.00000 0.00000 -0.00000 -0.00000 0.00370 D9 3.13641 -0.00000 0.00000 -0.00000 -0.00000 3.13641 D10 -0.01131 -0.00000 0.00000 -0.00000 -0.00000 -0.01131 D11 3.12981 0.00000 0.00000 0.00000 0.00000 3.12981 D12 -0.01206 -0.00000 0.00000 -0.00000 -0.00000 -0.01206 D13 -3.02690 -0.00000 0.00000 0.00000 0.00000 -3.02690 D14 0.00516 -0.00000 0.00000 0.00000 0.00000 0.00516 D15 -3.12772 0.00000 0.00000 0.00000 0.00000 -3.12772 D16 0.01550 0.00000 0.00000 0.00000 0.00000 0.01550 D17 -3.12565 -0.00000 0.00000 -0.00000 -0.00000 -3.12565 D18 3.01723 0.00000 0.00000 -0.00000 -0.00000 3.01723 D19 -0.12391 -0.00000 0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 -0.00000 0.00000 -0.00000 -0.00000 1.75012 D21 -0.35969 -0.00000 0.00000 -0.00000 -0.00000 -0.35969 D22 -2.44819 0.00000 0.00000 -0.00000 -0.00000 -2.44819 D23 -1.23814 -0.00000 0.00000 -0.00000 -0.00000 -1.23814 D24 2.93524 -0.00000 0.00000 -0.00000 -0.00000 2.93524 D25 0.84674 0.00000 0.00000 -0.00000 -0.00000 0.84674 D26 0.01244 -0.00000 0.00000 -0.00000 -0.00000 0.01244 D27 -3.07544 -0.00000 0.00000 -0.00000 -0.00000 -3.07544 D28 -0.01246 -0.00000 0.00000 0.00000 0.00000 -0.01246 D29 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D30 1.20773 -0.00000 0.00000 -0.00000 -0.00000 1.20773 D31 -0.88738 0.00000 0.00000 -0.00000 -0.00000 -0.88738 D32 -2.95035 0.00000 0.00000 -0.00000 -0.00000 -2.95035 D33 -2.99444 -0.00000 0.00000 -0.00000 -0.00000 -2.99444 D34 1.19364 -0.00000 0.00000 -0.00000 -0.00000 1.19364 D35 -0.86933 -0.00000 0.00000 -0.00000 -0.00000 -0.86933 D36 -0.89401 -0.00000 0.00000 -0.00000 -0.00000 -0.89402 D37 -2.98913 0.00000 0.00000 -0.00000 -0.00000 -2.98913 D38 1.23109 -0.00000 0.00000 -0.00000 -0.00000 1.23109 D39 -0.08428 -0.00000 0.00000 -0.00000 -0.00000 -0.08429 D40 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D41 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 D42 -1.10205 0.00000 0.00000 -0.00000 -0.00000 -1.10205 D43 -2.24009 -0.00000 0.00000 -0.00000 -0.00000 -2.24009 D44 1.00894 -0.00000 0.00000 -0.00000 -0.00000 1.00894 D45 0.13403 -0.00000 0.00000 -0.00000 -0.00000 0.13403 D46 -3.00955 -0.00000 0.00000 -0.00000 -0.00000 -3.00955 D47 -1.91297 -0.00000 0.00000 -0.00000 -0.00000 -1.91297 D48 1.22663 -0.00000 0.00000 -0.00000 -0.00000 1.22663 D49 2.28566 -0.00000 0.00000 -0.00000 -0.00000 2.28566 D50 -0.85792 -0.00000 0.00000 -0.00000 -0.00000 -0.85792 D51 -3.06400 -0.00000 0.00000 0.00000 0.00000 -3.06400 D52 0.00990 -0.00000 0.00000 -0.00000 -0.00000 0.00990 D53 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D54 3.04741 0.00000 0.00000 -0.00000 -0.00000 3.04741 D55 0.02297 -0.00000 0.00000 -0.00000 -0.00000 0.02297 D56 3.11062 0.00000 0.00000 -0.00000 -0.00000 3.11062 D57 -3.01212 -0.00000 0.00000 -0.00000 -0.00000 -3.01212 D58 0.07553 0.00000 0.00000 -0.00000 -0.00000 0.07553 D59 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13736 D60 -0.05393 -0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.06111 -0.00000 0.00000 0.00000 0.00000 0.06111 D62 -3.13018 -0.00000 0.00000 0.00000 0.00000 -3.13017 D63 -3.10520 0.00000 0.00000 0.00000 0.00000 -3.10520 D64 0.08696 -0.00000 0.00000 -0.00000 -0.00000 0.08696 D65 0.08676 0.00000 0.00000 -0.00000 -0.00000 0.08676 D66 -3.00426 -0.00000 0.00000 -0.00000 -0.00000 -3.00426 D67 -0.03786 -0.00000 0.00000 0.00000 0.00000 -0.03786 D68 3.05071 0.00000 0.00000 0.00000 0.00000 3.05071 D69 3.04351 0.00000 0.00000 -0.00000 -0.00000 3.04351 D70 -0.04286 -0.00000 0.00000 0.00000 0.00000 -0.04286 D71 0.06879 -0.00000 0.00000 -0.00000 -0.00000 0.06879 D72 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D73 -3.07084 -0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.00968 -0.00000 0.00000 0.00000 0.00000 0.00968 D75 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D76 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D77 -3.11811 -0.00000 0.00000 -0.00001 -0.00001 -3.11811 D78 0.00906 -0.00000 0.00000 -0.00000 -0.00000 0.00906 D79 -2.99517 -0.00000 0.00000 -0.00006 -0.00006 -2.99523 D80 0.14410 -0.00000 0.00000 -0.00006 -0.00006 0.14404 D81 0.16158 -0.00000 0.00000 -0.00006 -0.00006 0.16152 D82 -2.98233 -0.00000 0.00000 -0.00006 -0.00006 -2.98240 D83 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D84 0.01441 -0.00000 0.00000 -0.00001 -0.00001 0.01441 D85 0.00471 0.00000 0.00000 -0.00000 -0.00000 0.00471 D86 -3.12485 -0.00000 0.00000 -0.00001 -0.00001 -3.12486 D87 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D88 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D89 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D90 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13912 D91 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D92 -3.13928 -0.00000 0.00000 -0.00000 -0.00000 -3.13928 D93 3.12799 -0.00000 0.00000 0.00000 0.00000 3.12800 D94 -0.00947 0.00000 0.00000 0.00000 0.00000 -0.00947 D95 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D96 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D97 3.13602 -0.00000 0.00000 0.00000 0.00000 3.13602 D98 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00366 D99 0.00179 0.00000 0.00000 -0.00000 -0.00000 0.00179 D100 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D101 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D102 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D103 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D104 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.13887 -0.00000 0.00000 -0.00000 -0.00000 -3.13887 D106 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 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=-3.041951D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183393 5.330483 7.762778 2 9 0 -0.085437 7.402285 1.271814 3 9 0 2.977789 10.137400 4.855353 4 8 0 2.686774 5.905090 5.076840 5 1 0 1.737233 5.731738 5.019505 6 7 0 4.841365 6.199057 1.554289 7 7 0 4.816771 8.211966 2.588404 8 7 0 4.679066 7.212172 3.487290 9 7 0 1.868453 7.711923 8.779726 10 7 0 -0.065132 9.160827 15.984448 11 6 0 4.913709 7.552503 1.448846 12 6 0 4.684544 6.024134 2.853227 13 6 0 4.398434 7.496496 4.869280 14 6 0 2.892473 7.298143 5.172280 15 6 0 2.048343 8.086311 4.118996 16 6 0 1.300383 7.382500 3.171704 17 6 0 0.629429 8.091614 2.183974 18 6 0 0.632451 9.490120 2.152830 19 6 0 1.408737 10.168275 3.072660 20 6 0 2.117848 9.476102 4.015724 21 6 0 2.532539 7.827720 6.501215 22 6 0 2.184419 7.103450 7.626808 23 6 0 1.763786 5.489005 9.390292 24 6 0 1.641519 6.834694 9.766253 25 6 0 1.279409 7.311332 11.108287 26 6 0 1.204693 6.437403 12.202025 27 6 0 0.858156 6.908992 13.459199 28 6 0 0.582616 8.272003 13.636562 29 6 0 0.658109 9.155953 12.550323 30 6 0 1.005004 8.673843 11.298239 31 6 0 0.225464 8.762352 14.931360 32 1 0 5.049349 8.067173 0.507471 33 1 0 4.572589 5.086255 3.376129 34 1 0 1.275549 6.299590 3.144248 35 1 0 -0.014696 9.994885 1.435343 36 1 0 2.538626 8.905150 6.626075 37 1 0 1.608876 4.611579 10.004473 38 1 0 1.427279 5.381945 12.084659 39 1 0 0.803113 6.231077 14.304428 40 1 0 0.443825 10.209837 12.694378 41 1 0 1.066137 9.347145 10.450075 42 1 0 4.693546 8.525416 5.062592 43 1 0 4.968466 6.820066 5.510595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181404 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792459 4.940139 4.248081 0.000000 5 H 2.808133 4.489770 4.579932 0.966936 0.000000 6 N 6.809154 5.079462 5.466304 4.139692 4.675655 7 N 6.481649 5.140101 3.496885 4.006355 4.641695 8 N 5.296125 5.257848 3.650055 2.864326 3.632320 9 N 2.608568 7.764167 4.744920 4.200674 4.251777 10 N 9.344692 14.817371 11.578853 11.711052 11.629151 11 C 7.228952 5.004535 4.694014 4.564598 5.114175 12 C 5.553431 5.210843 4.882671 2.991606 3.669454 13 C 4.239146 5.749411 2.998799 2.346366 3.196706 14 C 3.329439 4.908404 2.858164 1.411389 1.952317 15 C 4.570555 3.623169 2.369189 2.466330 2.540023 16 C 5.105726 2.351695 3.638384 2.781073 2.515993 17 C 6.415739 1.348422 4.103206 4.169200 3.851815 18 C 7.153986 2.377100 3.636373 5.061869 4.854256 19 C 6.782443 3.623024 2.375051 4.881072 4.856024 20 C 5.588458 4.084632 1.371783 3.768524 3.895215 21 C 2.819510 5.863567 2.870842 2.397736 2.687213 22 C 1.778174 6.754812 4.185122 2.861951 2.979865 23 C 1.688194 8.543415 6.606591 4.430677 4.377602 24 C 2.563238 8.686773 6.067160 4.893600 4.874145 25 C 3.991664 9.931126 7.068970 6.351106 6.306979 26 C 4.678679 11.048300 8.414715 7.297135 7.236723 27 C 6.057818 12.233808 9.430887 8.638033 8.566629 28 C 6.761388 12.413287 9.291189 9.126807 9.057580 29 C 6.315165 11.438224 8.096711 8.398604 8.342840 30 C 5.006610 10.165388 6.895264 7.014282 6.972420 31 C 8.185339 13.730609 10.535272 10.551471 10.474489 32 H 8.266962 5.233768 5.242259 5.579920 6.064884 33 H 5.001059 5.611536 5.499595 2.668184 3.340146 34 H 4.805639 2.564026 4.533683 2.425304 2.013007 35 H 8.162394 2.598715 4.546619 6.106134 5.838655 36 H 3.767828 6.149180 2.201536 3.379710 3.646072 37 H 2.423239 9.322986 7.676070 5.207360 5.110885 38 H 4.387825 11.103499 8.790978 7.139295 7.080595 39 H 6.746068 13.115269 10.453401 9.423525 9.345144 40 H 7.152264 11.774439 8.238722 9.032639 8.979418 41 H 4.960181 9.452464 5.964883 6.583757 6.558401 42 H 4.878471 6.202427 2.363317 3.300522 4.067712 43 H 3.879152 6.621796 3.923881 2.496286 3.444778 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958260 6.875688 6.013250 0.000000 10 N 15.526599 14.289412 13.508651 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448602 12 C 1.320012 2.207765 1.346662 6.775129 14.311786 13 C 3.587297 2.426787 1.438573 4.662488 12.092989 14 C 4.253943 3.348792 2.457335 3.772730 11.363098 15 C 4.235613 3.165863 2.843215 4.679202 12.100014 16 C 4.068799 3.659677 3.397662 5.646338 13.007440 17 C 4.660330 4.208548 4.344146 6.721851 13.859247 18 C 5.376272 4.396810 4.831658 6.971759 13.853112 19 C 5.462882 3.959336 4.427812 6.230216 13.034627 20 C 4.920898 3.304462 3.458968 5.086279 12.170257 21 C 5.696955 4.547027 3.751030 2.376137 9.922539 22 C 6.689752 5.791684 4.834325 1.341377 8.896259 23 C 8.448586 7.937311 6.805409 2.307620 7.765959 24 C 8.836255 7.968728 6.985311 1.339503 6.854889 25 C 10.256879 9.268898 8.345484 2.435086 5.385664 26 C 11.254176 10.421990 9.413721 3.711753 4.830758 27 C 12.573657 11.642275 10.683176 4.854160 3.507151 28 C 12.977495 11.831884 10.995994 5.055287 2.592712 29 C 12.130772 10.836301 10.103710 4.215159 3.509461 30 C 10.760427 9.518619 8.754778 2.830855 4.831449 31 C 14.381343 13.180727 12.377575 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336794 33 H 2.151667 3.232678 2.131482 6.588273 14.038529 34 H 3.905524 4.062807 3.540397 5.839934 13.223269 35 H 6.164721 5.277445 5.829698 7.918214 14.573080 36 H 6.192622 4.687562 4.159283 2.551692 9.717205 37 H 9.185569 8.845985 7.659166 3.343579 7.697926 38 H 11.100106 10.472656 9.372225 4.067680 5.631660 39 H 13.374399 12.541873 11.532391 5.818092 3.487084 40 H 12.630372 11.191285 10.568526 4.857329 3.490562 41 H 10.163553 8.784176 8.129683 2.471382 5.651882 42 H 4.212123 2.497006 2.050950 4.739199 11.930454 43 H 4.006765 3.240308 2.081169 4.592680 11.854024 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195719 1.548893 0.000000 15 C 3.952843 3.578309 2.536480 1.563065 0.000000 16 C 4.006653 3.660482 3.534498 2.558158 1.397196 17 C 4.380195 4.600688 4.665879 3.831571 2.399511 18 C 4.751749 5.378017 5.053341 4.362286 2.800221 19 C 4.665176 5.287056 4.393692 3.853250 2.416297 20 C 4.255107 4.455941 3.138227 2.584796 1.395355 21 C 5.592151 4.603462 2.500897 1.475152 2.444644 22 C 6.768891 5.495691 3.558133 2.562021 3.645446 23 C 8.789004 7.179861 5.604546 4.726366 5.883327 24 C 8.966702 7.596508 5.658525 4.783750 5.798583 25 C 10.323328 9.022074 6.977665 6.151287 7.074040 26 C 11.429397 9.983996 8.067888 7.280576 8.292527 27 C 12.692920 11.309768 9.309428 8.541833 9.489048 28 C 12.954400 11.754107 9.593077 8.827679 9.631558 29 C 11.996832 10.956922 8.703003 7.929651 8.611862 30 C 10.655793 9.585311 7.364308 6.556101 7.278412 31 C 14.325556 13.162921 10.966381 10.222352 10.985769 32 H 1.081421 3.132039 4.446880 5.196534 4.695691 33 H 3.148517 1.079619 2.840615 3.307777 3.990488 34 H 4.204805 3.432465 3.763074 2.779292 2.177088 35 H 5.500418 6.313487 6.124507 5.448738 3.885972 36 H 5.854433 5.209568 2.920534 2.195724 2.682596 37 H 9.631703 7.911723 6.517253 5.675856 6.848776 38 H 11.401186 9.810276 8.084602 7.321174 8.435112 39 H 13.561311 12.092904 10.175935 9.428690 10.427633 40 H 12.389644 11.504436 9.177871 8.429460 8.978921 41 H 9.952220 9.046953 6.758282 5.948868 6.529701 42 H 3.748892 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788498 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577998 4.725467 5.028157 4.300711 3.011112 22 C 4.550532 5.746208 6.170027 5.543924 4.321323 23 C 6.516970 7.745408 8.346837 7.869822 6.701364 24 C 6.626050 7.752105 8.126113 7.481386 6.346063 25 C 7.936930 8.981908 9.239366 8.529370 7.462818 26 C 9.080147 10.169990 10.518216 9.864398 8.779696 27 C 10.307877 11.339383 11.599446 10.899828 9.866919 28 C 10.527092 11.454105 11.548264 10.764495 9.816686 29 C 9.566408 10.420885 10.402894 9.561085 8.664451 30 C 8.233795 9.140562 9.189321 8.369975 7.410605 31 C 11.889026 12.771410 12.805706 12.000229 11.101425 32 H 4.649910 4.727256 4.923512 4.924315 4.783996 33 H 4.002731 5.099208 6.034498 5.994078 5.070068 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972957 4.902972 4.897511 3.936863 2.704990 37 H 7.379695 8.615693 9.295261 8.886336 7.732254 38 H 9.135595 10.295748 10.777295 10.204186 9.074509 39 H 11.203151 12.263653 12.582203 11.917253 10.868125 40 H 9.970399 10.723335 10.567772 9.670069 8.869033 41 H 7.542505 8.372306 8.309802 7.430874 6.521012 42 H 4.049107 4.999167 5.088208 4.177174 2.938360 43 H 4.386522 5.613420 6.099574 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223555 1.402560 0.000000 25 C 4.802302 3.603186 2.550883 1.469477 0.000000 26 C 6.016260 4.726107 3.019584 2.506320 1.401997 27 C 7.215342 5.984444 4.403696 3.775848 2.422008 28 C 7.410315 6.328383 5.212586 4.262209 2.792953 29 C 6.470657 5.548279 4.965363 3.755847 2.422419 30 C 5.104971 4.163719 3.789354 2.476813 1.402789 31 C 8.789964 7.742476 6.616998 5.692047 4.222812 32 H 6.505124 7.734439 9.815619 9.942704 11.276571 33 H 4.630723 5.276429 6.649942 7.244439 8.693806 34 H 3.896720 4.643875 6.317316 6.653662 8.028048 35 H 6.070261 7.178491 9.313815 9.062777 10.121364 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844536 3.491986 1.082170 2.236080 2.935237 38 H 6.195019 4.838313 2.717410 2.744336 2.167418 39 H 8.150480 6.874566 5.061848 4.654279 3.407217 40 H 6.956470 6.193511 5.911475 4.626011 3.408111 41 H 4.478000 3.775653 4.061415 2.666662 2.150177 42 H 2.688191 3.859134 6.044193 5.856436 7.048458 43 H 2.816103 3.508502 5.205165 5.401798 6.721952 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794741 2.432059 1.402492 0.000000 30 C 2.420406 2.793924 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417734 13.662165 13.869632 12.864631 11.539734 33 H 9.542786 10.898976 11.460600 10.772717 9.399908 34 H 9.059102 10.341364 10.698562 9.849583 8.496931 35 H 11.404562 12.444184 12.336728 11.166882 10.003082 36 H 6.241824 7.314384 7.305736 6.220608 4.922866 37 H 2.885521 4.216256 5.257755 5.294965 4.305866 38 H 1.085040 2.131931 3.387372 3.879639 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878793 40 H 3.879766 3.413532 2.159208 1.085053 2.150211 41 H 3.399282 3.878489 3.397561 2.148042 1.084645 42 H 8.216045 9.371556 9.511937 8.529271 7.246425 43 H 7.686849 8.948903 9.347467 8.578655 7.255504 31 32 33 34 35 31 C 0.000000 32 H 15.225035 0.000000 33 H 12.881558 4.164418 0.000000 34 H 12.087343 4.931380 3.520855 0.000000 35 H 13.554308 5.497415 6.993174 4.270866 0.000000 36 H 8.622578 6.666578 5.411387 4.528513 5.886483 37 H 6.589154 10.675722 7.276253 7.072706 10.249193 38 H 4.579870 12.424216 9.263849 8.988662 11.694718 39 H 2.670969 14.551900 11.616681 11.170385 13.433109 40 H 2.673384 13.203127 11.407346 10.353105 11.270418 41 H 4.596806 10.787015 8.971683 7.918747 9.102371 42 H 10.835704 4.591918 3.832311 4.507443 6.122403 43 H 10.724707 5.156847 2.778266 4.416801 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541909 0.000000 38 H 6.591221 2.225672 0.000000 39 H 8.313830 4.664937 2.457230 0.000000 40 H 6.550931 6.319290 4.964623 4.307190 0.000000 41 H 4.121475 4.787349 4.304079 4.963376 2.483628 42 H 2.689305 7.018227 8.358190 10.286448 8.896155 43 H 3.390575 6.029859 7.604375 9.748260 9.141645 41 42 43 41 H 0.000000 42 H 6.546626 0.000000 43 H 6.783271 1.784518 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396536 0.0578459 0.0550162 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4998390561 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4550401543 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000051 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2322 1547. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2159 416. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000404 -0.000000084 -0.000000219 2 9 -0.000000584 0.000000185 0.000000243 3 9 -0.000000579 0.000000270 0.000000111 4 8 0.000000027 0.000000200 -0.000000203 5 1 0.000000038 0.000000108 -0.000000113 6 7 -0.000000397 0.000000816 -0.000000427 7 7 -0.000000535 0.000000715 -0.000000248 8 7 -0.000000348 0.000000609 -0.000000306 9 7 0.000000199 -0.000000208 0.000000011 10 7 0.000000784 -0.000001068 0.000000382 11 6 -0.000000609 0.000000844 -0.000000312 12 6 -0.000000231 0.000000692 -0.000000395 13 6 -0.000000224 0.000000452 -0.000000235 14 6 -0.000000157 0.000000296 -0.000000096 15 6 -0.000000358 0.000000187 0.000000069 16 6 -0.000000391 0.000000217 0.000000058 17 6 -0.000000595 0.000000181 0.000000202 18 6 -0.000000764 0.000000207 0.000000338 19 6 -0.000000760 0.000000184 0.000000322 20 6 -0.000000562 0.000000303 0.000000151 21 6 -0.000000078 0.000000053 -0.000000015 22 6 0.000000146 -0.000000011 -0.000000038 23 6 0.000000549 -0.000000273 -0.000000140 24 6 0.000000417 -0.000000285 0.000000005 25 6 0.000000498 -0.000000457 0.000000076 26 6 0.000000737 -0.000000586 0.000000032 27 6 0.000000816 -0.000000682 0.000000110 28 6 0.000000651 -0.000000791 0.000000230 29 6 0.000000393 -0.000000702 0.000000322 30 6 0.000000326 -0.000000522 0.000000223 31 6 0.000000735 -0.000000955 0.000000271 32 1 -0.000000769 0.000000926 -0.000000278 33 1 -0.000000060 0.000000621 -0.000000471 34 1 -0.000000247 0.000000197 -0.000000009 35 1 -0.000000930 0.000000175 0.000000442 36 1 -0.000000208 0.000000073 0.000000066 37 1 0.000000732 -0.000000359 -0.000000167 38 1 0.000000878 -0.000000546 -0.000000115 39 1 0.000001004 -0.000000805 0.000000027 40 1 0.000000282 -0.000000729 0.000000406 41 1 0.000000146 -0.000000450 0.000000267 42 1 -0.000000324 0.000000503 -0.000000199 43 1 -0.000000052 0.000000499 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001068 RMS 0.000000451 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 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 50 DE= -2.59D-11 DEPred=-3.04D-12 R= 8.52D+00 Trust test= 8.52D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00028 0.00263 0.00561 0.00650 0.01099 Eigenvalues --- 0.01233 0.01386 0.01501 0.01578 0.01799 Eigenvalues --- 0.01833 0.01883 0.01944 0.02033 0.02062 Eigenvalues --- 0.02066 0.02120 0.02125 0.02132 0.02171 Eigenvalues --- 0.02172 0.02181 0.02196 0.02200 0.02301 Eigenvalues --- 0.02346 0.02388 0.02427 0.02460 0.02512 Eigenvalues --- 0.02569 0.03981 0.04642 0.05452 0.05529 Eigenvalues --- 0.05767 0.06411 0.06569 0.07328 0.07513 Eigenvalues --- 0.07952 0.08383 0.09237 0.12523 0.12866 Eigenvalues --- 0.15214 0.15504 0.15822 0.15870 0.15984 Eigenvalues --- 0.16003 0.16005 0.16008 0.16044 0.16176 Eigenvalues --- 0.16211 0.16501 0.19207 0.21283 0.22003 Eigenvalues --- 0.22765 0.23040 0.23363 0.23668 0.23880 Eigenvalues --- 0.23968 0.24611 0.24750 0.24786 0.24940 Eigenvalues --- 0.25076 0.25444 0.25830 0.25972 0.26111 Eigenvalues --- 0.27121 0.30116 0.32451 0.33932 0.34387 Eigenvalues --- 0.34477 0.34900 0.35076 0.35273 0.35301 Eigenvalues --- 0.35322 0.35384 0.35466 0.35554 0.35737 Eigenvalues --- 0.35962 0.36090 0.36526 0.37356 0.40257 Eigenvalues --- 0.40751 0.41497 0.41851 0.42213 0.42372 Eigenvalues --- 0.43441 0.44064 0.44778 0.44860 0.45428 Eigenvalues --- 0.45838 0.46457 0.46630 0.46950 0.48608 Eigenvalues --- 0.48954 0.51479 0.52216 0.52621 0.53090 Eigenvalues --- 0.53493 0.54084 0.54599 0.56548 0.57693 Eigenvalues --- 0.60046 0.67167 1.26226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.97444471D-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: 0.29135 0.70865 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 0.00000 0.00000 0.00000 0.00000 3.36026 R2 3.19022 0.00000 0.00000 0.00000 0.00000 3.19022 R3 2.54815 -0.00000 -0.00000 0.00000 -0.00000 2.54815 R4 2.59229 -0.00000 -0.00000 0.00000 -0.00000 2.59229 R5 1.82725 0.00000 0.00000 -0.00000 0.00000 1.82725 R6 2.66714 0.00000 0.00000 0.00000 0.00000 2.66714 R7 2.56903 0.00000 -0.00000 0.00000 0.00000 2.56903 R8 2.49446 0.00000 0.00000 -0.00000 0.00000 2.49446 R9 2.55396 0.00000 -0.00000 0.00000 0.00000 2.55396 R10 2.49478 -0.00000 0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 -0.00000 -0.00000 0.00000 -0.00000 2.54482 R12 2.71851 0.00000 0.00000 0.00000 0.00000 2.71851 R13 2.53484 -0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.53129 0.00000 -0.00000 -0.00000 -0.00000 2.53129 R15 2.19747 0.00000 -0.00000 0.00000 -0.00000 2.19747 R16 2.04359 -0.00000 -0.00000 0.00000 -0.00000 2.04359 R17 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R18 2.92698 -0.00000 -0.00000 0.00000 -0.00000 2.92698 R19 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R20 2.06472 -0.00000 0.00000 -0.00000 0.00000 2.06472 R21 2.95376 -0.00000 -0.00000 -0.00000 -0.00000 2.95376 R22 2.78763 -0.00000 0.00000 0.00000 0.00000 2.78763 R23 2.64032 0.00000 0.00000 -0.00000 -0.00000 2.64032 R24 2.63684 0.00000 0.00000 -0.00000 0.00000 2.63684 R25 2.62436 -0.00000 -0.00000 0.00000 0.00000 2.62436 R26 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R27 2.64345 0.00000 0.00000 -0.00000 -0.00000 2.64345 R28 2.61070 -0.00000 -0.00000 0.00000 -0.00000 2.61070 R29 2.06004 0.00000 -0.00000 0.00000 0.00000 2.06004 R30 2.58507 -0.00000 -0.00000 -0.00000 -0.00000 2.58507 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R33 2.65045 0.00000 -0.00000 0.00000 -0.00000 2.65045 R34 2.04501 0.00000 0.00000 0.00000 0.00000 2.04501 R35 2.77691 0.00000 -0.00000 -0.00000 -0.00000 2.77691 R36 2.64939 0.00000 -0.00000 -0.00000 -0.00000 2.64939 R37 2.65089 -0.00000 -0.00000 -0.00000 -0.00000 2.65089 R38 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R39 2.05043 0.00000 0.00000 -0.00000 0.00000 2.05043 R40 2.64911 -0.00000 -0.00000 -0.00000 -0.00000 2.64911 R41 2.05017 -0.00000 0.00000 -0.00000 0.00000 2.05017 R42 2.65033 -0.00000 0.00000 -0.00000 0.00000 2.65033 R43 2.70204 -0.00000 0.00000 -0.00000 -0.00000 2.70204 R44 2.61881 -0.00000 0.00000 -0.00000 0.00000 2.61881 R45 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R46 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 A1 1.55103 -0.00000 -0.00000 -0.00000 -0.00000 1.55103 A2 1.90084 -0.00000 -0.00000 -0.00000 -0.00000 1.90083 A3 1.78705 0.00000 -0.00000 0.00000 0.00000 1.78705 A4 1.78447 0.00000 0.00000 -0.00000 0.00000 1.78447 A5 1.91671 -0.00000 -0.00000 0.00000 0.00000 1.91671 A6 2.10902 0.00000 -0.00000 0.00000 -0.00000 2.10902 A7 2.24911 -0.00000 0.00000 -0.00000 0.00000 2.24911 A8 1.95611 0.00000 -0.00000 0.00000 -0.00000 1.95611 A9 2.01136 -0.00000 -0.00000 0.00000 -0.00000 2.01136 A10 2.15077 -0.00000 -0.00000 -0.00000 -0.00000 2.15077 A11 2.12102 0.00000 0.00000 -0.00000 0.00000 2.12102 A12 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A13 2.21936 0.00000 0.00000 0.00000 0.00000 2.21936 A14 2.13876 -0.00000 -0.00000 -0.00000 -0.00000 2.13876 A15 1.93081 -0.00000 -0.00000 0.00000 -0.00000 1.93081 A16 1.88049 0.00000 -0.00000 -0.00000 -0.00000 1.88049 A17 1.91743 0.00000 0.00000 -0.00000 0.00000 1.91743 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.88931 0.00000 0.00000 0.00000 0.00000 1.88931 A20 1.91747 -0.00000 -0.00000 0.00000 0.00000 1.91747 A21 1.82851 -0.00000 -0.00000 -0.00000 -0.00000 1.82851 A22 1.95349 0.00000 0.00000 -0.00000 0.00000 1.95349 A23 1.96026 -0.00000 -0.00000 -0.00000 -0.00000 1.96026 A24 1.90570 -0.00000 0.00000 -0.00000 -0.00000 1.90570 A25 1.94711 0.00000 0.00000 -0.00000 -0.00000 1.94711 A26 1.86949 -0.00000 -0.00000 0.00000 0.00000 1.86949 A27 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A28 2.12375 -0.00000 -0.00000 0.00000 -0.00000 2.12375 A29 2.06941 -0.00000 -0.00000 -0.00000 -0.00000 2.06941 A30 2.07560 -0.00000 0.00000 0.00000 0.00000 2.07560 A31 2.13280 0.00000 -0.00000 -0.00000 -0.00000 2.13280 A32 2.07284 -0.00000 0.00000 0.00000 0.00000 2.07284 A33 2.06716 0.00000 -0.00000 -0.00000 -0.00000 2.06716 A34 2.09113 0.00000 -0.00000 0.00000 -0.00000 2.09113 A35 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A36 2.06820 -0.00000 -0.00000 -0.00000 -0.00000 2.06820 A37 2.06723 0.00000 -0.00000 0.00000 0.00000 2.06723 A38 2.14658 -0.00000 0.00000 0.00000 0.00000 2.14658 A39 2.09659 0.00000 0.00000 -0.00000 0.00000 2.09660 A40 2.05565 -0.00000 -0.00000 -0.00000 -0.00000 2.05565 A41 2.09785 0.00000 0.00000 -0.00000 0.00000 2.09785 A42 2.12842 -0.00000 -0.00000 0.00000 0.00000 2.12842 A43 2.22259 -0.00000 0.00000 -0.00000 -0.00000 2.22259 A44 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 A45 2.01299 0.00000 -0.00000 0.00000 -0.00000 2.01299 A46 1.96756 0.00000 0.00000 -0.00000 0.00000 1.96756 A47 2.19511 -0.00000 -0.00000 -0.00000 -0.00000 2.19511 A48 2.11912 0.00000 -0.00000 0.00000 -0.00000 2.11912 A49 1.95000 -0.00000 -0.00000 0.00000 -0.00000 1.95000 A50 2.10202 0.00000 0.00000 -0.00000 0.00000 2.10202 A51 2.23105 -0.00000 -0.00000 -0.00000 -0.00000 2.23105 A52 2.00000 -0.00000 0.00000 -0.00000 0.00000 2.00000 A53 2.09664 0.00000 0.00000 0.00000 0.00000 2.09664 A54 2.18645 -0.00000 -0.00000 -0.00000 -0.00000 2.18645 A55 2.12165 -0.00000 -0.00000 0.00000 -0.00000 2.12165 A56 2.07935 0.00000 0.00000 -0.00000 0.00000 2.07935 A57 2.08218 -0.00000 0.00000 -0.00000 0.00000 2.08218 A58 2.10434 -0.00000 -0.00000 -0.00000 -0.00000 2.10434 A59 2.10718 -0.00000 -0.00000 0.00000 -0.00000 2.10718 A60 2.07160 0.00000 0.00000 -0.00000 0.00000 2.07160 A61 2.08803 -0.00000 -0.00000 0.00000 -0.00000 2.08803 A62 2.10190 -0.00000 0.00000 -0.00000 0.00000 2.10190 A63 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A64 2.09930 0.00000 0.00000 -0.00000 0.00000 2.09930 A65 2.09105 -0.00000 -0.00000 -0.00000 -0.00000 2.09105 A66 2.09284 -0.00000 -0.00000 0.00000 -0.00000 2.09284 A67 2.08745 0.00000 -0.00000 0.00000 -0.00000 2.08745 A68 2.09291 0.00000 -0.00000 0.00000 -0.00000 2.09291 A69 2.10282 -0.00000 0.00000 -0.00000 0.00000 2.10282 A70 2.10506 -0.00000 -0.00000 0.00000 -0.00000 2.10506 A71 2.07833 0.00000 0.00000 -0.00000 0.00000 2.07833 A72 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A73 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 A74 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D1 -0.00726 -0.00000 -0.00000 -0.00000 -0.00000 -0.00726 D2 3.07784 -0.00000 -0.00000 -0.00000 -0.00000 3.07784 D3 0.00029 0.00000 -0.00000 -0.00000 -0.00000 0.00029 D4 3.12663 0.00000 -0.00000 0.00000 -0.00000 3.12662 D5 -2.87951 0.00000 -0.00000 -0.00000 -0.00000 -2.87952 D6 -0.81658 -0.00000 -0.00000 -0.00000 -0.00000 -0.81658 D7 1.28721 -0.00000 -0.00000 -0.00000 -0.00000 1.28720 D8 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D9 3.13641 -0.00000 0.00000 -0.00000 0.00000 3.13641 D10 -0.01131 0.00000 0.00000 -0.00000 0.00000 -0.01131 D11 3.12981 -0.00000 -0.00000 -0.00000 -0.00000 3.12981 D12 -0.01206 0.00000 0.00000 0.00000 0.00000 -0.01206 D13 -3.02690 0.00000 -0.00000 -0.00000 -0.00000 -3.02690 D14 0.00516 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D15 -3.12772 -0.00000 -0.00000 0.00000 -0.00000 -3.12772 D16 0.01550 -0.00000 -0.00000 -0.00000 -0.00000 0.01550 D17 -3.12565 0.00000 0.00000 -0.00000 0.00000 -3.12565 D18 3.01723 -0.00000 0.00000 0.00000 0.00000 3.01723 D19 -0.12391 0.00000 0.00000 0.00000 0.00000 -0.12391 D20 1.75012 0.00000 0.00000 0.00000 0.00000 1.75012 D21 -0.35969 0.00000 0.00000 0.00000 0.00000 -0.35969 D22 -2.44819 0.00000 0.00000 0.00000 0.00000 -2.44819 D23 -1.23814 0.00000 0.00000 0.00000 0.00000 -1.23814 D24 2.93524 0.00000 0.00000 0.00000 0.00000 2.93524 D25 0.84674 0.00000 0.00000 0.00000 0.00000 0.84674 D26 0.01244 0.00000 0.00000 0.00000 0.00000 0.01244 D27 -3.07544 0.00000 0.00000 0.00000 0.00000 -3.07544 D28 -0.01246 -0.00000 -0.00000 -0.00000 -0.00000 -0.01246 D29 -3.14044 -0.00000 0.00000 -0.00000 0.00000 -3.14044 D30 1.20773 -0.00000 0.00000 -0.00000 0.00000 1.20773 D31 -0.88738 -0.00000 0.00000 -0.00000 0.00000 -0.88738 D32 -2.95035 -0.00000 0.00000 -0.00000 0.00000 -2.95035 D33 -2.99444 0.00000 0.00000 -0.00000 0.00000 -2.99444 D34 1.19364 -0.00000 0.00000 -0.00000 0.00000 1.19364 D35 -0.86933 -0.00000 0.00000 -0.00000 0.00000 -0.86933 D36 -0.89402 0.00000 0.00000 -0.00000 0.00000 -0.89402 D37 -2.98913 0.00000 0.00000 -0.00000 0.00000 -2.98913 D38 1.23109 0.00000 0.00000 -0.00000 0.00000 1.23109 D39 -0.08429 0.00000 0.00000 -0.00000 -0.00000 -0.08429 D40 -3.11844 0.00000 0.00000 -0.00000 -0.00000 -3.11844 D41 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 D42 -1.10205 -0.00000 0.00000 -0.00000 -0.00000 -1.10205 D43 -2.24009 0.00000 0.00000 -0.00000 -0.00000 -2.24009 D44 1.00894 0.00000 0.00000 -0.00000 -0.00000 1.00894 D45 0.13403 0.00000 0.00000 0.00000 0.00000 0.13403 D46 -3.00955 0.00000 0.00000 0.00000 0.00000 -3.00955 D47 -1.91297 0.00000 0.00000 0.00000 0.00000 -1.91297 D48 1.22663 0.00000 0.00000 0.00000 0.00000 1.22663 D49 2.28566 0.00000 0.00000 0.00000 0.00000 2.28566 D50 -0.85792 0.00000 0.00000 0.00000 0.00000 -0.85792 D51 -3.06400 0.00000 -0.00000 0.00000 -0.00000 -3.06400 D52 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D53 -0.02649 -0.00000 -0.00000 -0.00000 -0.00000 -0.02649 D54 3.04741 0.00000 0.00000 0.00000 0.00000 3.04741 D55 0.02297 0.00000 0.00000 -0.00000 0.00000 0.02297 D56 3.11062 0.00000 0.00000 -0.00000 0.00000 3.11062 D57 -3.01212 0.00000 0.00000 -0.00000 -0.00000 -3.01212 D58 0.07553 0.00000 0.00000 0.00000 0.00000 0.07553 D59 3.13736 0.00000 0.00000 -0.00000 0.00000 3.13736 D60 -0.05393 -0.00000 -0.00000 0.00000 0.00000 -0.05393 D61 0.06111 -0.00000 -0.00000 -0.00000 -0.00000 0.06111 D62 -3.13017 -0.00000 -0.00000 -0.00000 -0.00000 -3.13018 D63 -3.10520 0.00000 -0.00000 -0.00000 -0.00000 -3.10520 D64 0.08696 0.00000 0.00000 -0.00000 0.00000 0.08696 D65 0.08676 0.00000 0.00000 -0.00000 0.00000 0.08676 D66 -3.00426 0.00000 0.00000 -0.00000 0.00000 -3.00426 D67 -0.03786 0.00000 -0.00000 0.00000 0.00000 -0.03786 D68 3.05071 -0.00000 -0.00000 0.00000 -0.00000 3.05071 D69 3.04351 -0.00000 0.00000 0.00000 0.00000 3.04351 D70 -0.04286 -0.00000 -0.00000 -0.00000 -0.00000 -0.04286 D71 0.06879 0.00000 0.00000 -0.00000 0.00000 0.06879 D72 -3.13387 0.00000 -0.00000 -0.00000 -0.00000 -3.13387 D73 -3.07084 0.00000 0.00000 -0.00000 0.00000 -3.07084 D74 0.00968 0.00000 -0.00000 -0.00000 -0.00000 0.00968 D75 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D76 3.13399 -0.00000 -0.00000 0.00000 -0.00000 3.13399 D77 -3.11811 0.00000 0.00000 -0.00000 0.00000 -3.11811 D78 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D79 -2.99523 0.00000 0.00004 0.00000 0.00004 -2.99519 D80 0.14404 0.00000 0.00004 -0.00000 0.00004 0.14408 D81 0.16152 0.00000 0.00004 -0.00000 0.00004 0.16156 D82 -2.98240 0.00000 0.00004 -0.00000 0.00004 -2.98235 D83 -3.13921 -0.00000 0.00000 -0.00000 0.00000 -3.13921 D84 0.01441 0.00000 0.00000 -0.00000 0.00000 0.01441 D85 0.00471 -0.00000 0.00000 0.00000 0.00000 0.00471 D86 -3.12486 0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.13948 -0.00000 -0.00000 0.00000 -0.00000 3.13948 D88 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D89 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D90 3.13912 0.00000 -0.00000 -0.00000 -0.00000 3.13911 D91 -0.00181 0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D92 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D93 3.12800 0.00000 -0.00000 -0.00000 -0.00000 3.12799 D94 -0.00947 -0.00000 -0.00000 -0.00000 -0.00000 -0.00947 D95 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00147 D96 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D97 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D98 -0.00366 -0.00000 -0.00000 0.00000 -0.00000 -0.00367 D99 0.00179 -0.00000 0.00000 -0.00000 0.00000 0.00179 D100 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D101 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D102 -0.00168 -0.00000 -0.00000 -0.00000 -0.00000 -0.00168 D103 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D104 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D105 -3.13887 0.00000 0.00000 -0.00000 0.00000 -3.13887 D106 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 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=-9.386585D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183383 5.330483 7.762777 2 9 0 -0.085436 7.402308 1.271811 3 9 0 2.977805 10.137397 4.855355 4 8 0 2.686762 5.905089 5.076838 5 1 0 1.737220 5.731745 5.019504 6 7 0 4.841357 6.199047 1.554288 7 7 0 4.816778 8.211955 2.588407 8 7 0 4.679064 7.212160 3.487290 9 7 0 1.868454 7.711924 8.779726 10 7 0 -0.065137 9.160823 15.984448 11 6 0 4.913712 7.552492 1.448847 12 6 0 4.684533 6.024123 2.853226 13 6 0 4.398432 7.496485 4.869281 14 6 0 2.892470 7.298141 5.172280 15 6 0 2.048347 8.086316 4.118995 16 6 0 1.300383 7.382511 3.171702 17 6 0 0.629435 8.091630 2.183972 18 6 0 0.632466 9.490136 2.152830 19 6 0 1.408756 10.168285 3.072662 20 6 0 2.117861 9.476106 4.015725 21 6 0 2.532538 7.827719 6.501215 22 6 0 2.184416 7.103450 7.626808 23 6 0 1.763779 5.489006 9.390291 24 6 0 1.641518 6.834695 9.766253 25 6 0 1.279410 7.311333 11.108287 26 6 0 1.204740 6.437412 12.202034 27 6 0 0.858202 6.908999 13.459209 28 6 0 0.582615 8.272001 13.636563 29 6 0 0.658062 9.155945 12.550315 30 6 0 1.004959 8.673836 11.298230 31 6 0 0.225461 8.762349 14.931360 32 1 0 5.049356 8.067163 0.507473 33 1 0 4.572570 5.086244 3.376127 34 1 0 1.275541 6.299601 3.144245 35 1 0 -0.014678 9.994907 1.435343 36 1 0 2.538630 8.905149 6.626076 37 1 0 1.608863 4.611581 10.004472 38 1 0 1.427366 5.381961 12.084675 39 1 0 0.803196 6.231090 14.304445 40 1 0 0.443741 10.209822 12.694363 41 1 0 1.066056 9.347132 10.450060 42 1 0 4.693552 8.525402 5.062594 43 1 0 4.968460 6.820049 5.510596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181409 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808134 4.489772 4.579932 0.966936 0.000000 6 N 6.809153 5.079460 5.466303 4.139692 4.675656 7 N 6.481648 5.140102 3.496885 4.006356 4.641697 8 N 5.296123 5.257847 3.650055 2.864326 3.632321 9 N 2.608569 7.764169 4.744920 4.200674 4.251776 10 N 9.344690 14.817371 11.578856 11.711051 11.629148 11 C 7.228951 5.004535 4.694014 4.564598 5.114178 12 C 5.553429 5.210842 4.882670 2.991606 3.669455 13 C 4.239143 5.749411 2.998799 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570557 3.623169 2.369189 2.466330 2.540024 16 C 5.105730 2.351695 3.638384 2.781073 2.515994 17 C 6.415743 1.348422 4.103206 4.169200 3.851816 18 C 7.153990 2.377100 3.636373 5.061869 4.854257 19 C 6.782445 3.623024 2.375051 4.881072 4.856025 20 C 5.588460 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863567 2.870842 2.397736 2.687212 22 C 1.778174 6.754814 4.185122 2.861951 2.979865 23 C 1.688194 8.543420 6.606591 4.430677 4.377603 24 C 2.563238 8.686777 6.067159 4.893599 4.874145 25 C 3.991663 9.931130 7.068971 6.351105 6.306978 26 C 4.678679 11.048319 8.414710 7.297135 7.236728 27 C 6.057817 12.233824 9.430884 8.638032 8.566634 28 C 6.761387 12.413289 9.291192 9.126806 9.057578 29 C 6.315163 11.438211 8.096719 8.398604 8.342832 30 C 5.006608 10.165374 6.895272 7.014281 6.972411 31 C 8.185337 13.730609 10.535275 10.551471 10.474486 32 H 8.266962 5.233768 5.242258 5.579920 6.064887 33 H 5.001057 5.611534 5.499595 2.668183 3.340145 34 H 4.805643 2.564026 4.533683 2.425304 2.013009 35 H 8.162398 2.598715 4.546619 6.106134 5.838656 36 H 3.767828 6.149179 2.201536 3.379710 3.646070 37 H 2.423240 9.322992 7.676071 5.207361 5.110886 38 H 4.387825 11.103530 8.790966 7.139294 7.080607 39 H 6.746067 13.115295 10.453394 9.423525 9.345152 40 H 7.152262 11.774415 8.238736 9.032638 8.979406 41 H 4.960179 9.452434 5.964899 6.583757 6.558385 42 H 4.878468 6.202427 2.363317 3.300522 4.067712 43 H 3.879147 6.621796 3.923881 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958260 6.875687 6.013249 0.000000 10 N 15.526600 14.289415 13.508652 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448604 12 C 1.320012 2.207765 1.346662 6.775129 14.311787 13 C 3.587297 2.426787 1.438573 4.662487 12.092991 14 C 4.253943 3.348793 2.457335 3.772730 11.363099 15 C 4.235612 3.165864 2.843215 4.679203 12.100015 16 C 4.068798 3.659678 3.397661 5.646339 13.007440 17 C 4.660329 4.208549 4.344146 6.721853 13.859248 18 C 5.376271 4.396810 4.831658 6.971761 13.853114 19 C 5.462880 3.959336 4.427811 6.230218 13.034630 20 C 4.920897 3.304462 3.458968 5.086280 12.170259 21 C 5.696955 4.547027 3.751030 2.376137 9.922540 22 C 6.689751 5.791683 4.834324 1.341377 8.896259 23 C 8.448585 7.937310 6.805407 2.307621 7.765957 24 C 8.836254 7.968726 6.985309 1.339503 6.854889 25 C 10.256878 9.268897 8.345482 2.435086 5.385663 26 C 11.254168 10.421979 9.413709 3.711751 4.830757 27 C 12.573650 11.642266 10.683166 4.854159 3.507151 28 C 12.977495 11.831884 10.995994 5.055288 2.592712 29 C 12.130779 10.836311 10.103720 4.215161 3.509461 30 C 10.760434 9.518630 8.754789 2.830859 4.831449 31 C 14.381344 13.180729 12.377576 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336796 33 H 2.151667 3.232678 2.131482 6.588272 14.038529 34 H 3.905524 4.062808 3.540397 5.839935 13.223268 35 H 6.164720 5.277446 5.829698 7.918216 14.573082 36 H 6.192622 4.687563 4.159284 2.551692 9.717207 37 H 9.185569 8.845984 7.659165 3.343579 7.697922 38 H 11.100090 10.472635 9.372202 4.067674 5.631660 39 H 13.374388 12.541858 11.532375 5.818089 3.487084 40 H 12.630384 11.191303 10.568544 4.857333 3.490561 41 H 10.163566 8.784197 8.129704 2.471388 5.651882 42 H 4.212123 2.497005 2.050950 4.739198 11.930456 43 H 4.006765 3.240308 2.081169 4.592678 11.854025 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195719 1.548893 0.000000 15 C 3.952843 3.578308 2.536480 1.563065 0.000000 16 C 4.006653 3.660481 3.534498 2.558158 1.397196 17 C 4.380195 4.600686 4.665879 3.831571 2.399511 18 C 4.751749 5.378016 5.053341 4.362286 2.800221 19 C 4.665175 5.287055 4.393691 3.853250 2.416297 20 C 4.255107 4.455940 3.138227 2.584796 1.395355 21 C 5.592151 4.603462 2.500897 1.475152 2.444644 22 C 6.768891 5.495690 3.558131 2.562021 3.645447 23 C 8.789003 7.179859 5.604543 4.726366 5.883329 24 C 8.966701 7.596506 5.658523 4.783749 5.798585 25 C 10.323327 9.022073 6.977663 6.151287 7.074042 26 C 11.429387 9.983986 8.067873 7.280573 8.292531 27 C 12.692912 11.309760 9.309416 8.541831 9.489052 28 C 12.954401 11.754107 9.593077 8.827680 9.631560 29 C 11.996841 10.956929 8.703015 7.929655 8.611861 30 C 10.655801 9.585319 7.364320 6.556105 7.278410 31 C 14.325557 13.162922 10.966382 10.222353 10.985771 32 H 1.081421 3.132039 4.446880 5.196534 4.695691 33 H 3.148517 1.079619 2.840615 3.307777 3.990487 34 H 4.204806 3.432463 3.763074 2.779292 2.177088 35 H 5.500417 6.313485 6.124506 5.448738 3.885972 36 H 5.854433 5.209568 2.920536 2.195724 2.682596 37 H 9.631703 7.911722 6.517251 5.675856 6.848779 38 H 11.401168 9.810257 8.084575 7.321167 8.435117 39 H 13.561299 12.092891 10.175916 9.428685 10.427639 40 H 12.389659 11.504450 9.177892 8.429466 8.978918 41 H 9.952236 9.046968 6.758307 5.948875 6.529696 42 H 3.748891 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788498 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577998 4.725467 5.028157 4.300711 3.011112 22 C 4.550533 5.746209 6.170029 5.543925 4.321324 23 C 6.516974 7.745413 8.346841 7.869825 6.701366 24 C 6.626053 7.752108 8.126117 7.481388 6.346064 25 C 7.936932 8.981911 9.239369 8.529372 7.462820 26 C 9.080157 10.170004 10.518229 9.864405 8.779698 27 C 10.307887 11.339396 11.599458 10.899836 9.866922 28 C 10.527093 11.454106 11.548266 10.764498 9.816688 29 C 9.566401 10.420875 10.402886 9.561082 8.664452 30 C 8.233788 9.140552 9.189312 8.369971 7.410605 31 C 11.889027 12.771411 12.805708 12.000232 11.101428 32 H 4.649910 4.727256 4.923512 4.924315 4.783996 33 H 4.002729 5.099205 6.034496 5.994076 5.070066 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972957 4.902971 4.897510 3.936862 2.704990 37 H 7.379700 8.615698 9.295265 8.886339 7.732256 38 H 9.135612 10.295771 10.777315 10.204196 9.074511 39 H 11.203166 12.263672 12.582221 11.917263 10.868129 40 H 9.970386 10.723317 10.567757 9.670063 8.869034 41 H 7.542488 8.372283 8.309782 7.430864 6.521011 42 H 4.049107 4.999167 5.088208 4.177174 2.938360 43 H 4.386522 5.613420 6.099574 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223555 1.402560 0.000000 25 C 4.802302 3.603186 2.550882 1.469477 0.000000 26 C 6.016256 4.726105 3.019585 2.506319 1.401997 27 C 7.215340 5.984443 4.403696 3.775848 2.422007 28 C 7.410316 6.328383 5.212584 4.262208 2.792953 29 C 6.470661 5.548280 4.965360 3.755847 2.422418 30 C 5.104975 4.163721 3.789351 2.476813 1.402789 31 C 8.789965 7.742476 6.616996 5.692047 4.222812 32 H 6.505124 7.734439 9.815619 9.942703 11.276570 33 H 4.630722 5.276428 6.649940 7.244437 8.693804 34 H 3.896720 4.643877 6.317320 6.653665 8.028050 35 H 6.070261 7.178493 9.313820 9.062780 10.121368 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082170 2.236080 2.935236 38 H 6.195011 4.838308 2.717413 2.744335 2.167417 39 H 8.150475 6.874563 5.061849 4.654278 3.407217 40 H 6.956477 6.193514 5.911472 4.626011 3.408111 41 H 4.478009 3.775657 4.061411 2.666662 2.150177 42 H 2.688191 3.859132 6.044190 5.856433 7.048456 43 H 2.816103 3.508500 5.205160 5.401794 6.721949 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794741 2.432059 1.402492 0.000000 30 C 2.420406 2.793924 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417726 13.662158 13.869633 12.864639 11.539742 33 H 9.542776 10.898968 11.460599 10.772723 9.399914 34 H 9.059114 10.341373 10.698562 9.849575 8.496922 35 H 11.404577 12.444199 12.336731 11.166872 10.003071 36 H 6.241819 7.314380 7.305737 6.220614 4.922873 37 H 2.885525 4.216257 5.257751 5.294958 4.305859 38 H 1.085040 2.131932 3.387372 3.879639 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159207 1.085053 2.150211 41 H 3.399282 3.878489 3.397561 2.148042 1.084645 42 H 8.216028 9.371542 9.511938 8.529286 7.246442 43 H 7.686829 8.948887 9.347467 8.578670 7.255521 31 32 33 34 35 31 C 0.000000 32 H 15.225037 0.000000 33 H 12.881557 4.164418 0.000000 34 H 12.087343 4.931381 3.520852 0.000000 35 H 13.554310 5.497415 6.993171 4.270866 0.000000 36 H 8.622580 6.666578 5.411388 4.528512 5.886481 37 H 6.589150 10.675722 7.276251 7.072711 10.249198 38 H 4.579871 12.424199 9.263831 8.988681 11.694743 39 H 2.670969 14.551889 11.616669 11.170401 13.433131 40 H 2.673383 13.203142 11.407358 10.353090 11.270398 41 H 4.596806 10.787030 8.971696 7.918728 9.102346 42 H 10.835706 4.591917 3.832312 4.507443 6.122403 43 H 10.724708 5.156847 2.778267 4.416800 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591211 2.225684 0.000000 39 H 8.313824 4.664941 2.457231 0.000000 40 H 6.550942 6.319282 4.964623 4.307190 0.000000 41 H 4.121489 4.787341 4.304078 4.963376 2.483628 42 H 2.689307 7.018224 8.358158 10.286425 8.896182 43 H 3.390576 6.029855 7.604338 9.748235 9.141671 41 42 43 41 H 0.000000 42 H 6.546660 0.000000 43 H 6.783303 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396537 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4998120394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4550131208 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= -0.000037 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2518 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3178 989. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000392 -0.000000069 -0.000000180 2 9 -0.000000597 0.000000174 0.000000228 3 9 -0.000000551 0.000000296 0.000000140 4 8 0.000000025 0.000000232 -0.000000197 5 1 0.000000035 0.000000098 -0.000000112 6 7 -0.000000402 0.000000810 -0.000000409 7 7 -0.000000562 0.000000716 -0.000000240 8 7 -0.000000326 0.000000628 -0.000000302 9 7 0.000000186 -0.000000181 0.000000036 10 7 0.000000791 -0.000001069 0.000000373 11 6 -0.000000594 0.000000833 -0.000000305 12 6 -0.000000235 0.000000686 -0.000000419 13 6 -0.000000220 0.000000476 -0.000000250 14 6 -0.000000144 0.000000258 -0.000000116 15 6 -0.000000378 0.000000203 0.000000050 16 6 -0.000000372 0.000000205 0.000000092 17 6 -0.000000583 0.000000212 0.000000215 18 6 -0.000000777 0.000000201 0.000000332 19 6 -0.000000781 0.000000226 0.000000284 20 6 -0.000000585 0.000000217 0.000000157 21 6 -0.000000073 0.000000080 -0.000000027 22 6 0.000000146 -0.000000064 -0.000000040 23 6 0.000000557 -0.000000273 -0.000000140 24 6 0.000000417 -0.000000332 -0.000000005 25 6 0.000000497 -0.000000477 0.000000080 26 6 0.000000733 -0.000000583 0.000000005 27 6 0.000000809 -0.000000737 0.000000081 28 6 0.000000646 -0.000000779 0.000000239 29 6 0.000000414 -0.000000674 0.000000300 30 6 0.000000342 -0.000000524 0.000000214 31 6 0.000000720 -0.000000936 0.000000322 32 1 -0.000000768 0.000000929 -0.000000278 33 1 -0.000000053 0.000000622 -0.000000476 34 1 -0.000000242 0.000000204 -0.000000013 35 1 -0.000000919 0.000000169 0.000000449 36 1 -0.000000208 0.000000077 0.000000071 37 1 0.000000739 -0.000000330 -0.000000195 38 1 0.000000860 -0.000000535 -0.000000107 39 1 0.000000991 -0.000000811 0.000000035 40 1 0.000000288 -0.000000717 0.000000411 41 1 0.000000157 -0.000000445 0.000000268 42 1 -0.000000328 0.000000491 -0.000000199 43 1 -0.000000048 0.000000492 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001069 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000024 RMS 0.000000006 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 51 DE= 4.05D-11 DEPred=-9.39D-12 R=-4.31D+00 Trust test=-4.31D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00040 0.00284 0.00558 0.00604 0.01081 Eigenvalues --- 0.01232 0.01382 0.01510 0.01578 0.01799 Eigenvalues --- 0.01834 0.01889 0.01949 0.02032 0.02060 Eigenvalues --- 0.02064 0.02091 0.02124 0.02130 0.02169 Eigenvalues --- 0.02172 0.02181 0.02196 0.02200 0.02303 Eigenvalues --- 0.02360 0.02391 0.02427 0.02461 0.02520 Eigenvalues --- 0.02573 0.03979 0.04638 0.05435 0.05523 Eigenvalues --- 0.05750 0.06426 0.06560 0.07318 0.07345 Eigenvalues --- 0.07959 0.08383 0.09233 0.12514 0.12775 Eigenvalues --- 0.15093 0.15472 0.15800 0.15866 0.15977 Eigenvalues --- 0.15997 0.16005 0.16006 0.16045 0.16165 Eigenvalues --- 0.16200 0.16483 0.19059 0.21048 0.22003 Eigenvalues --- 0.22748 0.23043 0.23357 0.23607 0.23853 Eigenvalues --- 0.23967 0.24617 0.24734 0.24791 0.24942 Eigenvalues --- 0.25080 0.25433 0.25814 0.25959 0.26066 Eigenvalues --- 0.27077 0.30104 0.32230 0.33942 0.34381 Eigenvalues --- 0.34431 0.34899 0.35054 0.35262 0.35300 Eigenvalues --- 0.35319 0.35384 0.35439 0.35554 0.35739 Eigenvalues --- 0.35959 0.36085 0.36552 0.37440 0.39950 Eigenvalues --- 0.40770 0.41477 0.41889 0.42002 0.42345 Eigenvalues --- 0.43246 0.43979 0.44797 0.44852 0.45416 Eigenvalues --- 0.45854 0.46459 0.46636 0.46952 0.48618 Eigenvalues --- 0.48916 0.51454 0.52203 0.52560 0.52966 Eigenvalues --- 0.53494 0.54037 0.54515 0.56552 0.57254 Eigenvalues --- 0.60029 0.67017 1.26174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-7.84264042D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72990 0.27010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 0.00000 -0.00000 0.00000 -0.00000 3.36026 R2 3.19022 -0.00000 -0.00000 -0.00000 -0.00000 3.19022 R3 2.54815 0.00000 0.00000 -0.00000 0.00000 2.54815 R4 2.59229 0.00000 0.00000 0.00000 0.00000 2.59229 R5 1.82725 0.00000 -0.00000 0.00000 0.00000 1.82725 R6 2.66714 -0.00000 -0.00000 0.00000 -0.00000 2.66714 R7 2.56903 -0.00000 -0.00000 0.00000 -0.00000 2.56903 R8 2.49446 -0.00000 -0.00000 0.00000 -0.00000 2.49446 R9 2.55396 -0.00000 -0.00000 0.00000 -0.00000 2.55396 R10 2.49478 -0.00000 0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 0.00000 0.00000 -0.00000 -0.00000 2.54482 R12 2.71851 0.00000 -0.00000 0.00000 -0.00000 2.71851 R13 2.53484 0.00000 -0.00000 -0.00000 -0.00000 2.53484 R14 2.53129 0.00000 0.00000 0.00000 0.00000 2.53129 R15 2.19747 -0.00000 0.00000 -0.00000 -0.00000 2.19747 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92698 -0.00000 0.00000 -0.00000 -0.00000 2.92698 R19 2.05549 -0.00000 -0.00000 0.00000 -0.00000 2.05549 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95376 -0.00000 0.00000 -0.00000 0.00000 2.95376 R22 2.78763 -0.00000 -0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R24 2.63684 -0.00000 -0.00000 0.00000 -0.00000 2.63684 R25 2.62436 0.00000 -0.00000 0.00000 0.00000 2.62436 R26 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R27 2.64345 -0.00000 0.00000 -0.00000 -0.00000 2.64345 R28 2.61070 -0.00000 0.00000 -0.00000 -0.00000 2.61070 R29 2.06004 -0.00000 -0.00000 -0.00000 -0.00000 2.06004 R30 2.58507 0.00000 0.00000 -0.00000 0.00000 2.58507 R31 2.61351 0.00000 0.00000 -0.00000 0.00000 2.61351 R32 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R33 2.65045 -0.00000 0.00000 0.00000 0.00000 2.65045 R34 2.04501 -0.00000 -0.00000 0.00000 -0.00000 2.04501 R35 2.77691 0.00000 0.00000 0.00000 0.00000 2.77691 R36 2.64939 -0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65089 0.00000 0.00000 0.00000 0.00000 2.65089 R38 2.62051 0.00000 -0.00000 0.00000 -0.00000 2.62051 R39 2.05043 -0.00000 -0.00000 0.00000 -0.00000 2.05043 R40 2.64911 0.00000 0.00000 -0.00000 -0.00000 2.64911 R41 2.05017 0.00000 -0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 0.00000 -0.00000 -0.00000 -0.00000 2.65033 R43 2.70204 0.00000 0.00000 -0.00000 -0.00000 2.70204 R44 2.61881 0.00000 -0.00000 0.00000 -0.00000 2.61881 R45 2.05045 0.00000 0.00000 -0.00000 0.00000 2.05045 R46 2.04968 0.00000 -0.00000 0.00000 -0.00000 2.04968 A1 1.55103 0.00000 0.00000 0.00000 0.00000 1.55103 A2 1.90083 0.00000 0.00000 0.00000 0.00000 1.90083 A3 1.78705 -0.00000 -0.00000 -0.00000 -0.00000 1.78705 A4 1.78447 0.00000 -0.00000 0.00000 0.00000 1.78447 A5 1.91671 -0.00000 -0.00000 -0.00000 -0.00000 1.91671 A6 2.10902 0.00000 0.00000 0.00000 0.00000 2.10902 A7 2.24911 0.00000 -0.00000 0.00000 0.00000 2.24911 A8 1.95611 -0.00000 0.00000 -0.00000 0.00000 1.95611 A9 2.01136 -0.00000 0.00000 -0.00000 -0.00000 2.01136 A10 2.15077 0.00000 0.00000 -0.00000 -0.00000 2.15077 A11 2.12102 0.00000 -0.00000 0.00000 0.00000 2.12102 A12 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A13 2.21936 -0.00000 -0.00000 0.00000 -0.00000 2.21936 A14 2.13876 -0.00000 0.00000 -0.00000 -0.00000 2.13876 A15 1.93081 0.00000 0.00000 -0.00000 -0.00000 1.93081 A16 1.88049 -0.00000 0.00000 -0.00000 0.00000 1.88049 A17 1.91743 -0.00000 -0.00000 0.00000 -0.00000 1.91743 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.88931 0.00000 -0.00000 0.00000 0.00000 1.88931 A20 1.91747 0.00000 -0.00000 -0.00000 -0.00000 1.91747 A21 1.82851 0.00000 0.00000 -0.00000 0.00000 1.82851 A22 1.95349 -0.00000 -0.00000 -0.00000 -0.00000 1.95349 A23 1.96026 0.00000 0.00000 -0.00000 -0.00000 1.96026 A24 1.90570 0.00000 0.00000 0.00000 0.00000 1.90570 A25 1.94711 -0.00000 0.00000 -0.00000 -0.00000 1.94711 A26 1.86949 0.00000 -0.00000 0.00000 0.00000 1.86949 A27 2.08515 -0.00000 -0.00000 0.00000 -0.00000 2.08515 A28 2.12375 0.00000 0.00000 -0.00000 0.00000 2.12375 A29 2.06941 -0.00000 0.00000 -0.00000 -0.00000 2.06941 A30 2.07560 0.00000 -0.00000 0.00000 0.00000 2.07560 A31 2.13280 -0.00000 0.00000 -0.00000 0.00000 2.13280 A32 2.07284 -0.00000 -0.00000 -0.00000 -0.00000 2.07284 A33 2.06716 -0.00000 0.00000 -0.00000 -0.00000 2.06716 A34 2.09113 -0.00000 0.00000 0.00000 0.00000 2.09113 A35 2.12384 0.00000 -0.00000 0.00000 0.00000 2.12384 A36 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 A37 2.06723 0.00000 -0.00000 0.00000 0.00000 2.06723 A38 2.14658 0.00000 -0.00000 0.00000 -0.00000 2.14658 A39 2.09660 -0.00000 -0.00000 0.00000 0.00000 2.09660 A40 2.05565 0.00000 0.00000 -0.00000 0.00000 2.05565 A41 2.09785 -0.00000 -0.00000 0.00000 -0.00000 2.09785 A42 2.12842 0.00000 -0.00000 0.00000 0.00000 2.12842 A43 2.22259 0.00000 0.00000 0.00000 0.00000 2.22259 A44 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 -0.00000 0.00000 -0.00000 0.00000 2.01299 A46 1.96756 -0.00000 -0.00000 -0.00000 -0.00000 1.96756 A47 2.19511 0.00000 0.00000 -0.00000 0.00000 2.19511 A48 2.11912 -0.00000 0.00000 0.00000 0.00000 2.11912 A49 1.95000 -0.00000 0.00000 -0.00000 0.00000 1.95000 A50 2.10202 0.00000 -0.00000 0.00000 -0.00000 2.10202 A51 2.23105 -0.00000 0.00000 -0.00000 0.00000 2.23105 A52 2.00000 0.00000 -0.00000 0.00000 -0.00000 2.00000 A53 2.09664 -0.00000 -0.00000 0.00000 -0.00000 2.09664 A54 2.18645 0.00000 0.00000 -0.00000 0.00000 2.18645 A55 2.12165 0.00000 0.00000 -0.00000 0.00000 2.12165 A56 2.07935 -0.00000 -0.00000 0.00000 -0.00000 2.07935 A57 2.08218 0.00000 -0.00000 0.00000 -0.00000 2.08218 A58 2.10434 0.00000 0.00000 -0.00000 0.00000 2.10434 A59 2.10718 -0.00000 0.00000 -0.00000 0.00000 2.10718 A60 2.07160 0.00000 -0.00000 0.00000 -0.00000 2.07160 A61 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A62 2.10190 -0.00000 -0.00000 -0.00000 -0.00000 2.10190 A63 2.09325 -0.00000 -0.00000 0.00000 -0.00000 2.09325 A64 2.09930 -0.00000 -0.00000 0.00000 -0.00000 2.09930 A65 2.09105 0.00000 0.00000 -0.00000 0.00000 2.09105 A66 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A67 2.08745 -0.00000 0.00000 0.00000 0.00000 2.08745 A68 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A69 2.10282 -0.00000 -0.00000 -0.00000 -0.00000 2.10282 A70 2.10506 -0.00000 0.00000 -0.00000 0.00000 2.10506 A71 2.07833 0.00000 -0.00000 0.00000 -0.00000 2.07833 A72 2.09979 0.00000 -0.00000 0.00000 -0.00000 2.09979 A73 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 A74 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00726 0.00000 0.00000 -0.00000 0.00000 -0.00726 D2 3.07784 0.00000 0.00000 0.00000 0.00000 3.07784 D3 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D4 3.12662 -0.00000 0.00000 -0.00000 0.00000 3.12662 D5 -2.87952 -0.00000 0.00000 -0.00000 0.00000 -2.87952 D6 -0.81658 0.00000 0.00000 -0.00000 0.00000 -0.81658 D7 1.28720 0.00000 0.00000 0.00000 0.00000 1.28720 D8 0.00370 0.00000 -0.00000 0.00000 -0.00000 0.00370 D9 3.13641 0.00000 -0.00000 0.00000 0.00000 3.13641 D10 -0.01131 -0.00000 -0.00000 0.00000 0.00000 -0.01131 D11 3.12981 0.00000 0.00000 -0.00000 0.00000 3.12981 D12 -0.01206 -0.00000 -0.00000 0.00000 -0.00000 -0.01206 D13 -3.02690 -0.00000 0.00000 -0.00000 -0.00000 -3.02690 D14 0.00516 0.00000 0.00000 -0.00000 0.00000 0.00516 D15 -3.12772 0.00000 0.00000 -0.00000 0.00000 -3.12772 D16 0.01550 0.00000 0.00000 -0.00000 0.00000 0.01550 D17 -3.12565 -0.00000 -0.00000 0.00000 -0.00000 -3.12565 D18 3.01723 0.00000 -0.00000 0.00000 0.00000 3.01723 D19 -0.12391 0.00000 -0.00000 0.00000 0.00000 -0.12391 D20 1.75012 -0.00000 -0.00000 0.00000 -0.00000 1.75012 D21 -0.35969 -0.00000 -0.00000 0.00000 -0.00000 -0.35969 D22 -2.44819 0.00000 -0.00000 0.00000 -0.00000 -2.44819 D23 -1.23814 -0.00000 -0.00000 -0.00000 -0.00000 -1.23814 D24 2.93524 -0.00000 -0.00000 -0.00000 -0.00000 2.93524 D25 0.84674 -0.00000 -0.00000 -0.00000 -0.00000 0.84674 D26 0.01244 -0.00000 -0.00000 0.00000 -0.00000 0.01244 D27 -3.07544 -0.00000 -0.00000 0.00000 -0.00000 -3.07544 D28 -0.01246 -0.00000 0.00000 -0.00000 0.00000 -0.01246 D29 -3.14044 0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D30 1.20773 -0.00000 -0.00000 -0.00000 -0.00000 1.20773 D31 -0.88738 0.00000 -0.00000 -0.00000 -0.00000 -0.88738 D32 -2.95035 -0.00000 -0.00000 -0.00000 -0.00000 -2.95035 D33 -2.99444 -0.00000 -0.00000 -0.00000 -0.00000 -2.99444 D34 1.19364 0.00000 -0.00000 -0.00000 -0.00000 1.19364 D35 -0.86933 -0.00000 -0.00000 -0.00000 -0.00000 -0.86933 D36 -0.89402 -0.00000 -0.00000 -0.00000 -0.00000 -0.89402 D37 -2.98913 0.00000 -0.00000 -0.00000 -0.00000 -2.98913 D38 1.23109 -0.00000 -0.00000 -0.00000 -0.00000 1.23109 D39 -0.08429 -0.00000 0.00000 -0.00000 -0.00000 -0.08429 D40 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D41 1.93211 0.00000 0.00000 -0.00000 -0.00000 1.93211 D42 -1.10205 0.00000 0.00000 -0.00000 -0.00000 -1.10205 D43 -2.24009 -0.00000 0.00000 -0.00000 -0.00000 -2.24009 D44 1.00894 -0.00000 0.00000 -0.00000 -0.00000 1.00894 D45 0.13403 -0.00000 -0.00000 0.00000 -0.00000 0.13403 D46 -3.00955 -0.00000 -0.00000 0.00000 -0.00000 -3.00955 D47 -1.91297 -0.00000 -0.00000 0.00000 -0.00000 -1.91297 D48 1.22663 -0.00000 -0.00000 0.00000 -0.00000 1.22663 D49 2.28566 -0.00000 -0.00000 0.00000 -0.00000 2.28566 D50 -0.85792 -0.00000 -0.00000 0.00000 -0.00000 -0.85792 D51 -3.06400 -0.00000 0.00000 -0.00000 -0.00000 -3.06400 D52 0.00990 -0.00000 -0.00000 -0.00000 -0.00000 0.00990 D53 -0.02649 0.00000 0.00000 -0.00000 -0.00000 -0.02649 D54 3.04741 0.00000 -0.00000 0.00000 -0.00000 3.04741 D55 0.02297 0.00000 -0.00000 0.00000 0.00000 0.02297 D56 3.11062 0.00000 -0.00000 0.00000 0.00000 3.11062 D57 -3.01212 -0.00000 0.00000 0.00000 0.00000 -3.01212 D58 0.07553 0.00000 -0.00000 0.00000 0.00000 0.07553 D59 3.13736 -0.00000 -0.00000 -0.00000 -0.00000 3.13736 D60 -0.05393 -0.00000 -0.00000 -0.00000 -0.00000 -0.05393 D61 0.06111 -0.00000 0.00000 -0.00000 0.00000 0.06111 D62 -3.13018 -0.00000 0.00000 -0.00000 0.00000 -3.13018 D63 -3.10520 0.00000 0.00000 0.00000 0.00000 -3.10520 D64 0.08696 0.00000 -0.00000 0.00000 0.00000 0.08696 D65 0.08676 0.00000 -0.00000 0.00000 0.00000 0.08676 D66 -3.00426 0.00000 -0.00000 0.00000 0.00000 -3.00426 D67 -0.03786 -0.00000 -0.00000 -0.00000 -0.00000 -0.03786 D68 3.05071 -0.00000 0.00000 -0.00000 -0.00000 3.05071 D69 3.04351 0.00000 -0.00000 -0.00000 -0.00000 3.04351 D70 -0.04286 -0.00000 0.00000 -0.00000 -0.00000 -0.04286 D71 0.06879 -0.00000 -0.00000 -0.00000 -0.00000 0.06879 D72 -3.13387 -0.00000 0.00000 -0.00000 0.00000 -3.13387 D73 -3.07084 -0.00000 -0.00000 -0.00000 -0.00000 -3.07084 D74 0.00968 -0.00000 0.00000 0.00000 0.00000 0.00968 D75 0.00682 0.00000 -0.00000 0.00000 -0.00000 0.00682 D76 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D77 -3.11811 0.00000 -0.00000 0.00000 -0.00000 -3.11811 D78 0.00906 -0.00000 -0.00000 0.00000 -0.00000 0.00906 D79 -2.99519 -0.00000 -0.00001 -0.00000 -0.00001 -2.99520 D80 0.14408 -0.00000 -0.00001 -0.00000 -0.00001 0.14407 D81 0.16156 -0.00000 -0.00001 -0.00000 -0.00001 0.16155 D82 -2.98235 -0.00000 -0.00001 -0.00000 -0.00001 -2.98236 D83 -3.13921 0.00000 -0.00000 -0.00000 -0.00000 -3.13921 D84 0.01441 -0.00000 -0.00000 -0.00000 -0.00000 0.01441 D85 0.00471 0.00000 -0.00000 -0.00000 -0.00000 0.00471 D86 -3.12485 -0.00000 -0.00000 -0.00000 -0.00000 -3.12485 D87 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D88 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D89 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D90 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D91 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D92 -3.13928 -0.00000 -0.00000 0.00000 -0.00000 -3.13928 D93 3.12799 -0.00000 0.00000 0.00000 0.00000 3.12799 D94 -0.00947 0.00000 0.00000 -0.00000 0.00000 -0.00947 D95 -0.00147 0.00000 0.00000 -0.00000 0.00000 -0.00146 D96 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D97 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D98 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00366 D99 0.00179 0.00000 -0.00000 -0.00000 -0.00000 0.00179 D100 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D101 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D102 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D103 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D104 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D105 -3.13887 -0.00000 -0.00000 -0.00000 -0.00000 -3.13887 D106 0.00080 0.00000 -0.00000 -0.00000 -0.00000 0.00080 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=-9.309124D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183385 5.330483 7.762777 2 9 0 -0.085436 7.402302 1.271812 3 9 0 2.977801 10.137398 4.855355 4 8 0 2.686765 5.905089 5.076839 5 1 0 1.737223 5.731743 5.019504 6 7 0 4.841360 6.199050 1.554289 7 7 0 4.816776 8.211958 2.588406 8 7 0 4.679064 7.212163 3.487290 9 7 0 1.868453 7.711924 8.779726 10 7 0 -0.065135 9.160824 15.984448 11 6 0 4.913711 7.552495 1.448847 12 6 0 4.684536 6.024126 2.853227 13 6 0 4.398432 7.496488 4.869281 14 6 0 2.892471 7.298141 5.172280 15 6 0 2.048346 8.086314 4.118995 16 6 0 1.300383 7.382508 3.171702 17 6 0 0.629433 8.091626 2.183972 18 6 0 0.632462 9.490132 2.152830 19 6 0 1.408751 10.168283 3.072661 20 6 0 2.117857 9.476105 4.015725 21 6 0 2.532538 7.827719 6.501215 22 6 0 2.184417 7.103450 7.626808 23 6 0 1.763781 5.489006 9.390291 24 6 0 1.641519 6.834695 9.766253 25 6 0 1.279410 7.311332 11.108287 26 6 0 1.204728 6.437409 12.202032 27 6 0 0.858190 6.908997 13.459206 28 6 0 0.582615 8.272001 13.636563 29 6 0 0.658075 9.155947 12.550317 30 6 0 1.004971 8.673837 11.298233 31 6 0 0.225462 8.762350 14.931360 32 1 0 5.049355 8.067166 0.507473 33 1 0 4.572575 5.086247 3.376127 34 1 0 1.275544 6.299599 3.144246 35 1 0 -0.014683 9.994901 1.435343 36 1 0 2.538629 8.905149 6.626076 37 1 0 1.608867 4.611580 10.004473 38 1 0 1.427343 5.381957 12.084670 39 1 0 0.803174 6.231086 14.304440 40 1 0 0.443763 10.209826 12.694367 41 1 0 1.066078 9.347135 10.450064 42 1 0 4.693550 8.525405 5.062593 43 1 0 4.968461 6.820054 5.510596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181408 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792459 4.940139 4.248081 0.000000 5 H 2.808134 4.489772 4.579932 0.966936 0.000000 6 N 6.809153 5.079461 5.466304 4.139692 4.675656 7 N 6.481648 5.140102 3.496885 4.006356 4.641697 8 N 5.296123 5.257848 3.650055 2.864326 3.632321 9 N 2.608569 7.764169 4.744920 4.200674 4.251777 10 N 9.344691 14.817371 11.578855 11.711051 11.629149 11 C 7.228951 5.004535 4.694014 4.564598 5.114177 12 C 5.553430 5.210842 4.882670 2.991606 3.669455 13 C 4.239143 5.749411 2.998799 2.346366 3.196706 14 C 3.329439 4.908404 2.858164 1.411389 1.952317 15 C 4.570557 3.623169 2.369189 2.466330 2.540024 16 C 5.105729 2.351695 3.638384 2.781073 2.515994 17 C 6.415742 1.348422 4.103206 4.169200 3.851816 18 C 7.153989 2.377100 3.636373 5.061869 4.854257 19 C 6.782445 3.623024 2.375051 4.881072 4.856025 20 C 5.588460 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863567 2.870842 2.397736 2.687212 22 C 1.778174 6.754814 4.185122 2.861951 2.979865 23 C 1.688194 8.543419 6.606591 4.430677 4.377603 24 C 2.563238 8.686776 6.067160 4.893599 4.874145 25 C 3.991663 9.931129 7.068971 6.351105 6.306978 26 C 4.678679 11.048314 8.414711 7.297135 7.236727 27 C 6.057817 12.233820 9.430885 8.638032 8.566633 28 C 6.761387 12.413289 9.291191 9.126806 9.057579 29 C 6.315164 11.438215 8.096717 8.398604 8.342834 30 C 5.006608 10.165378 6.895270 7.014281 6.972413 31 C 8.185338 13.730610 10.535274 10.551471 10.474487 32 H 8.266962 5.233768 5.242259 5.579920 6.064886 33 H 5.001057 5.611534 5.499595 2.668183 3.340146 34 H 4.805642 2.564026 4.533683 2.425304 2.013008 35 H 8.162397 2.598715 4.546619 6.106134 5.838656 36 H 3.767828 6.149179 2.201536 3.379710 3.646071 37 H 2.423240 9.322991 7.676071 5.207361 5.110886 38 H 4.387825 11.103522 8.790970 7.139294 7.080604 39 H 6.746067 13.115288 10.453396 9.423525 9.345150 40 H 7.152262 11.774422 8.238732 9.032638 8.979409 41 H 4.960180 9.452443 5.964895 6.583757 6.558390 42 H 4.878468 6.202427 2.363317 3.300522 4.067712 43 H 3.879148 6.621796 3.923881 2.496286 3.444778 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958260 6.875687 6.013249 0.000000 10 N 15.526600 14.289414 13.508652 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448603 12 C 1.320012 2.207765 1.346662 6.775129 14.311787 13 C 3.587297 2.426787 1.438573 4.662487 12.092990 14 C 4.253943 3.348793 2.457335 3.772730 11.363099 15 C 4.235612 3.165864 2.843215 4.679203 12.100015 16 C 4.068798 3.659678 3.397661 5.646339 13.007441 17 C 4.660329 4.208549 4.344146 6.721853 13.859248 18 C 5.376271 4.396810 4.831658 6.971761 13.853114 19 C 5.462881 3.959336 4.427811 6.230218 13.034630 20 C 4.920897 3.304462 3.458968 5.086280 12.170259 21 C 5.696955 4.547027 3.751030 2.376137 9.922540 22 C 6.689751 5.791683 4.834324 1.341377 8.896259 23 C 8.448585 7.937310 6.805407 2.307621 7.765957 24 C 8.836254 7.968726 6.985309 1.339503 6.854889 25 C 10.256878 9.268897 8.345483 2.435086 5.385663 26 C 11.254170 10.421982 9.413712 3.711751 4.830757 27 C 12.573652 11.642268 10.683169 4.854159 3.507151 28 C 12.977495 11.831884 10.995994 5.055288 2.592712 29 C 12.130777 10.836309 10.103718 4.215161 3.509461 30 C 10.760432 9.518627 8.754786 2.830858 4.831449 31 C 14.381344 13.180728 12.377576 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336795 33 H 2.151667 3.232678 2.131482 6.588272 14.038529 34 H 3.905524 4.062807 3.540396 5.839935 13.223269 35 H 6.164721 5.277446 5.829698 7.918216 14.573081 36 H 6.192622 4.687563 4.159284 2.551692 9.717206 37 H 9.185569 8.845985 7.659165 3.343579 7.697923 38 H 11.100094 10.472640 9.372208 4.067676 5.631660 39 H 13.374391 12.541862 11.532379 5.818090 3.487084 40 H 12.630381 11.191298 10.568539 4.857332 3.490561 41 H 10.163563 8.784192 8.129698 2.471387 5.651882 42 H 4.212123 2.497005 2.050950 4.739198 11.930455 43 H 4.006765 3.240308 2.081169 4.592678 11.854024 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195719 1.548893 0.000000 15 C 3.952844 3.578308 2.536480 1.563065 0.000000 16 C 4.006653 3.660481 3.534498 2.558158 1.397196 17 C 4.380195 4.600686 4.665879 3.831571 2.399511 18 C 4.751750 5.378016 5.053341 4.362286 2.800221 19 C 4.665176 5.287055 4.393692 3.853250 2.416297 20 C 4.255107 4.455940 3.138227 2.584796 1.395355 21 C 5.592151 4.603462 2.500897 1.475152 2.444644 22 C 6.768891 5.495690 3.558132 2.562021 3.645447 23 C 8.789003 7.179859 5.604544 4.726366 5.883328 24 C 8.966701 7.596506 5.658523 4.783749 5.798585 25 C 10.323327 9.022073 6.977664 6.151287 7.074041 26 C 11.429390 9.983988 8.067877 7.280573 8.292530 27 C 12.692914 11.309762 9.309419 8.541831 9.489051 28 C 12.954400 11.754107 9.593077 8.827679 9.631559 29 C 11.996839 10.956927 8.703011 7.929654 8.611862 30 C 10.655799 9.585317 7.364317 6.556104 7.278411 31 C 14.325557 13.162922 10.966382 10.222352 10.985771 32 H 1.081421 3.132039 4.446880 5.196534 4.695691 33 H 3.148517 1.079619 2.840615 3.307777 3.990487 34 H 4.204805 3.432464 3.763074 2.779292 2.177088 35 H 5.500418 6.313486 6.124507 5.448738 3.885972 36 H 5.854433 5.209568 2.920535 2.195724 2.682596 37 H 9.631703 7.911722 6.517252 5.675856 6.848778 38 H 11.401172 9.810262 8.084582 7.321169 8.435116 39 H 13.561302 12.092894 10.175921 9.428686 10.427637 40 H 12.389655 11.504446 9.177886 8.429465 8.978919 41 H 9.952232 9.046964 6.758301 5.948873 6.529698 42 H 3.748892 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788498 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577998 4.725467 5.028157 4.300711 3.011112 22 C 4.550533 5.746209 6.170028 5.543925 4.321324 23 C 6.516973 7.745412 8.346840 7.869824 6.701365 24 C 6.626053 7.752108 8.126116 7.481388 6.346064 25 C 7.936932 8.981911 9.239368 8.529372 7.462819 26 C 9.080155 10.170000 10.518225 9.864403 8.779698 27 C 10.307884 11.339393 11.599455 10.899834 9.866922 28 C 10.527093 11.454106 11.548266 10.764497 9.816687 29 C 9.566403 10.420878 10.402888 9.561083 8.664452 30 C 8.233790 9.140555 9.189314 8.369972 7.410605 31 C 11.889027 12.771411 12.805708 12.000231 11.101427 32 H 4.649910 4.727256 4.923512 4.924315 4.783996 33 H 4.002730 5.099206 6.034497 5.994077 5.070067 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972957 4.902971 4.897510 3.936862 2.704990 37 H 7.379699 8.615697 9.295264 8.886338 7.732256 38 H 9.135607 10.295765 10.777309 10.204194 9.074511 39 H 11.203162 12.263667 12.582216 11.917261 10.868128 40 H 9.970390 10.723322 10.567761 9.670065 8.869034 41 H 7.542493 8.372289 8.309787 7.430867 6.521011 42 H 4.049107 4.999167 5.088208 4.177174 2.938360 43 H 4.386522 5.613420 6.099574 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223555 1.402560 0.000000 25 C 4.802302 3.603186 2.550882 1.469477 0.000000 26 C 6.016257 4.726106 3.019585 2.506320 1.401997 27 C 7.215340 5.984443 4.403696 3.775848 2.422007 28 C 7.410315 6.328383 5.212585 4.262209 2.792953 29 C 6.470660 5.548280 4.965361 3.755847 2.422419 30 C 5.104974 4.163721 3.789352 2.476813 1.402789 31 C 8.789965 7.742476 6.616997 5.692047 4.222812 32 H 6.505124 7.734439 9.815619 9.942703 11.276570 33 H 4.630722 5.276428 6.649940 7.244437 8.693804 34 H 3.896720 4.643877 6.317319 6.653664 8.028049 35 H 6.070261 7.178493 9.313819 9.062780 10.121367 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082170 2.236080 2.935236 38 H 6.195013 4.838310 2.717412 2.744335 2.167417 39 H 8.150476 6.874564 5.061848 4.654278 3.407217 40 H 6.956475 6.193513 5.911473 4.626011 3.408111 41 H 4.478006 3.775656 4.061413 2.666662 2.150177 42 H 2.688191 3.859133 6.044191 5.856434 7.048457 43 H 2.816103 3.508500 5.205161 5.401794 6.721950 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794741 2.432059 1.402492 0.000000 30 C 2.420406 2.793924 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417728 13.662160 13.869633 12.864637 11.539740 33 H 9.542778 10.898970 11.460599 10.772721 9.399912 34 H 9.059111 10.341371 10.698562 9.849578 8.496924 35 H 11.404573 12.444195 12.336730 11.166875 10.003075 36 H 6.241820 7.314381 7.305737 6.220613 4.922871 37 H 2.885524 4.216257 5.257752 5.294960 4.305861 38 H 1.085040 2.131932 3.387372 3.879639 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159208 1.085053 2.150211 41 H 3.399282 3.878489 3.397561 2.148042 1.084645 42 H 8.216032 9.371546 9.511937 8.529282 7.246437 43 H 7.686834 8.948891 9.347467 8.578666 7.255516 31 32 33 34 35 31 C 0.000000 32 H 15.225037 0.000000 33 H 12.881557 4.164418 0.000000 34 H 12.087344 4.931381 3.520853 0.000000 35 H 13.554310 5.497416 6.993172 4.270866 0.000000 36 H 8.622579 6.666578 5.411388 4.528512 5.886482 37 H 6.589151 10.675722 7.276251 7.072710 10.249197 38 H 4.579871 12.424203 9.263836 8.988676 11.694737 39 H 2.670969 14.551892 11.616672 11.170397 13.433126 40 H 2.673383 13.203138 11.407354 10.353094 11.270403 41 H 4.596806 10.787026 8.971692 7.918733 9.102353 42 H 10.835705 4.591917 3.832312 4.507443 6.122403 43 H 10.724707 5.156847 2.778267 4.416800 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591214 2.225681 0.000000 39 H 8.313826 4.664940 2.457231 0.000000 40 H 6.550939 6.319284 4.964623 4.307190 0.000000 41 H 4.121486 4.787343 4.304078 4.963376 2.483628 42 H 2.689307 7.018224 8.358166 10.286431 8.896175 43 H 3.390576 6.029856 7.604347 9.748241 9.141664 41 42 43 41 H 0.000000 42 H 6.546651 0.000000 43 H 6.783294 1.784518 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396537 0.0578459 0.0550162 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4998095790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4550106653 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000010 -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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2319 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2717 1645. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 A.U. after 2 cycles NFock= 2 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 0.000000391 -0.000000058 -0.000000184 2 9 -0.000000604 0.000000166 0.000000220 3 9 -0.000000494 0.000000343 0.000000194 4 8 0.000000017 0.000000245 -0.000000195 5 1 0.000000038 0.000000089 -0.000000112 6 7 -0.000000407 0.000000798 -0.000000412 7 7 -0.000000555 0.000000705 -0.000000236 8 7 -0.000000322 0.000000637 -0.000000324 9 7 0.000000212 -0.000000148 -0.000000032 10 7 0.000000788 -0.000001069 0.000000377 11 6 -0.000000594 0.000000848 -0.000000292 12 6 -0.000000235 0.000000683 -0.000000405 13 6 -0.000000232 0.000000473 -0.000000243 14 6 -0.000000151 0.000000311 -0.000000107 15 6 -0.000000395 0.000000139 0.000000032 16 6 -0.000000348 0.000000237 0.000000121 17 6 -0.000000553 0.000000264 0.000000250 18 6 -0.000000778 0.000000181 0.000000337 19 6 -0.000000819 0.000000246 0.000000223 20 6 -0.000000639 0.000000128 0.000000122 21 6 -0.000000072 0.000000064 -0.000000040 22 6 0.000000138 -0.000000047 -0.000000033 23 6 0.000000561 -0.000000321 -0.000000150 24 6 0.000000419 -0.000000341 -0.000000016 25 6 0.000000491 -0.000000476 0.000000112 26 6 0.000000735 -0.000000607 0.000000062 27 6 0.000000799 -0.000000640 0.000000099 28 6 0.000000631 -0.000000762 0.000000293 29 6 0.000000392 -0.000000729 0.000000387 30 6 0.000000323 -0.000000473 0.000000222 31 6 0.000000762 -0.000000988 0.000000180 32 1 -0.000000766 0.000000929 -0.000000281 33 1 -0.000000054 0.000000623 -0.000000480 34 1 -0.000000245 0.000000214 -0.000000013 35 1 -0.000000906 0.000000163 0.000000461 36 1 -0.000000206 0.000000060 0.000000076 37 1 0.000000735 -0.000000339 -0.000000182 38 1 0.000000882 -0.000000537 -0.000000113 39 1 0.000001013 -0.000000807 0.000000019 40 1 0.000000276 -0.000000734 0.000000392 41 1 0.000000143 -0.000000448 0.000000250 42 1 -0.000000324 0.000000480 -0.000000201 43 1 -0.000000045 0.000000494 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001069 RMS 0.000000452 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 0.000000025 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 52 Trust test= 0.00D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00024 0.00257 0.00561 0.00649 0.01100 Eigenvalues --- 0.01227 0.01387 0.01498 0.01578 0.01799 Eigenvalues --- 0.01833 0.01882 0.01944 0.02033 0.02062 Eigenvalues --- 0.02066 0.02123 0.02128 0.02136 0.02171 Eigenvalues --- 0.02172 0.02182 0.02196 0.02201 0.02304 Eigenvalues --- 0.02351 0.02393 0.02429 0.02460 0.02522 Eigenvalues --- 0.02574 0.03984 0.04642 0.05456 0.05532 Eigenvalues --- 0.05777 0.06412 0.06568 0.07324 0.07586 Eigenvalues --- 0.07950 0.08383 0.09233 0.12534 0.12859 Eigenvalues --- 0.15216 0.15505 0.15830 0.15880 0.15984 Eigenvalues --- 0.16002 0.16006 0.16011 0.16047 0.16178 Eigenvalues --- 0.16232 0.16497 0.19246 0.21327 0.22004 Eigenvalues --- 0.22771 0.23043 0.23358 0.23694 0.23892 Eigenvalues --- 0.23977 0.24598 0.24768 0.24788 0.24945 Eigenvalues --- 0.25084 0.25468 0.25843 0.25987 0.26156 Eigenvalues --- 0.27159 0.30158 0.32500 0.33939 0.34384 Eigenvalues --- 0.34484 0.34899 0.35071 0.35274 0.35301 Eigenvalues --- 0.35324 0.35385 0.35469 0.35552 0.35739 Eigenvalues --- 0.35966 0.36090 0.36506 0.37321 0.40377 Eigenvalues --- 0.40724 0.41465 0.41879 0.42321 0.42499 Eigenvalues --- 0.43414 0.44026 0.44776 0.44871 0.45435 Eigenvalues --- 0.45853 0.46480 0.46630 0.46964 0.48601 Eigenvalues --- 0.49045 0.51574 0.52218 0.52636 0.53090 Eigenvalues --- 0.53511 0.54076 0.54666 0.56551 0.57732 Eigenvalues --- 0.60031 0.67241 1.26236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-9.52753308D-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: 0.23879 0.76121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 0.00000 0.00000 0.00000 0.00000 3.36026 R2 3.19022 -0.00000 0.00000 -0.00000 -0.00000 3.19022 R3 2.54815 0.00000 -0.00000 0.00000 0.00000 2.54815 R4 2.59229 0.00000 -0.00000 0.00000 0.00000 2.59229 R5 1.82725 0.00000 -0.00000 0.00000 0.00000 1.82725 R6 2.66714 -0.00000 0.00000 0.00000 0.00000 2.66714 R7 2.56903 0.00000 0.00000 0.00000 0.00000 2.56903 R8 2.49446 -0.00000 0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 -0.00000 0.00000 -0.00000 -0.00000 2.55396 R10 2.49478 -0.00000 0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 0.00000 0.00000 -0.00000 -0.00000 2.54482 R12 2.71851 0.00000 0.00000 0.00000 0.00000 2.71851 R13 2.53484 -0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.53129 0.00000 -0.00000 0.00000 0.00000 2.53129 R15 2.19747 -0.00000 0.00000 -0.00000 -0.00000 2.19747 R16 2.04359 0.00000 -0.00000 0.00000 0.00000 2.04359 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92698 -0.00000 0.00000 -0.00000 0.00000 2.92698 R19 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95376 -0.00000 -0.00000 -0.00000 -0.00000 2.95376 R22 2.78763 -0.00000 0.00000 -0.00000 0.00000 2.78763 R23 2.64032 -0.00000 0.00000 -0.00000 -0.00000 2.64032 R24 2.63684 -0.00000 0.00000 -0.00000 0.00000 2.63684 R25 2.62436 0.00000 -0.00000 0.00000 0.00000 2.62436 R26 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R27 2.64345 -0.00000 0.00000 -0.00000 -0.00000 2.64345 R28 2.61070 -0.00000 0.00000 -0.00000 -0.00000 2.61070 R29 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R30 2.58507 0.00000 -0.00000 0.00000 0.00000 2.58507 R31 2.61351 -0.00000 -0.00000 -0.00000 -0.00000 2.61351 R32 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R33 2.65045 0.00000 -0.00000 0.00000 0.00000 2.65045 R34 2.04501 0.00000 0.00000 -0.00000 0.00000 2.04501 R35 2.77691 0.00000 -0.00000 0.00000 -0.00000 2.77691 R36 2.64939 0.00000 -0.00000 0.00000 -0.00000 2.64939 R37 2.65089 0.00000 -0.00000 0.00000 -0.00000 2.65089 R38 2.62051 -0.00000 0.00000 -0.00000 0.00000 2.62051 R39 2.05043 0.00000 0.00000 -0.00000 0.00000 2.05043 R40 2.64911 -0.00000 0.00000 -0.00000 -0.00000 2.64911 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 -0.00000 0.00000 -0.00000 -0.00000 2.65033 R43 2.70204 -0.00000 0.00000 -0.00000 -0.00000 2.70204 R44 2.61881 0.00000 0.00000 0.00000 0.00000 2.61881 R45 2.05045 -0.00000 -0.00000 -0.00000 -0.00000 2.05045 R46 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 A1 1.55103 0.00000 -0.00000 0.00000 0.00000 1.55103 A2 1.90083 0.00000 -0.00000 0.00000 0.00000 1.90084 A3 1.78705 -0.00000 0.00000 -0.00000 -0.00000 1.78705 A4 1.78447 0.00000 -0.00000 0.00000 -0.00000 1.78447 A5 1.91671 0.00000 0.00000 -0.00000 0.00000 1.91671 A6 2.10902 0.00000 -0.00000 0.00000 -0.00000 2.10902 A7 2.24911 -0.00000 -0.00000 0.00000 0.00000 2.24911 A8 1.95611 -0.00000 -0.00000 -0.00000 -0.00000 1.95611 A9 2.01136 0.00000 0.00000 -0.00000 0.00000 2.01136 A10 2.15077 -0.00000 0.00000 -0.00000 -0.00000 2.15077 A11 2.12102 0.00000 -0.00000 0.00000 0.00000 2.12102 A12 1.92506 0.00000 -0.00000 0.00000 -0.00000 1.92506 A13 2.21936 -0.00000 0.00000 -0.00000 0.00000 2.21936 A14 2.13876 0.00000 0.00000 -0.00000 0.00000 2.13876 A15 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A16 1.88049 -0.00000 -0.00000 -0.00000 -0.00000 1.88049 A17 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A18 1.92854 0.00000 -0.00000 0.00000 -0.00000 1.92854 A19 1.88931 -0.00000 -0.00000 0.00000 0.00000 1.88931 A20 1.91747 -0.00000 0.00000 -0.00000 -0.00000 1.91747 A21 1.82851 -0.00000 -0.00000 -0.00000 -0.00000 1.82851 A22 1.95349 0.00000 0.00000 -0.00000 0.00000 1.95349 A23 1.96026 -0.00000 0.00000 -0.00000 -0.00000 1.96026 A24 1.90570 0.00000 -0.00000 0.00000 0.00000 1.90570 A25 1.94711 0.00000 0.00000 -0.00000 -0.00000 1.94711 A26 1.86949 -0.00000 -0.00000 0.00000 0.00000 1.86949 A27 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A28 2.12375 -0.00000 -0.00000 0.00000 -0.00000 2.12375 A29 2.06941 -0.00000 0.00000 -0.00000 -0.00000 2.06941 A30 2.07560 -0.00000 -0.00000 0.00000 -0.00000 2.07560 A31 2.13280 0.00000 -0.00000 0.00000 -0.00000 2.13280 A32 2.07284 -0.00000 0.00000 -0.00000 0.00000 2.07284 A33 2.06716 -0.00000 0.00000 -0.00000 -0.00000 2.06716 A34 2.09113 -0.00000 -0.00000 -0.00000 -0.00000 2.09113 A35 2.12384 0.00000 -0.00000 0.00000 0.00000 2.12384 A36 2.06820 -0.00000 0.00000 -0.00000 0.00000 2.06820 A37 2.06723 0.00000 -0.00000 0.00000 0.00000 2.06723 A38 2.14658 -0.00000 0.00000 -0.00000 -0.00000 2.14658 A39 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09659 A40 2.05565 -0.00000 -0.00000 -0.00000 -0.00000 2.05565 A41 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A42 2.12842 0.00000 -0.00000 0.00000 0.00000 2.12842 A43 2.22259 0.00000 -0.00000 0.00000 -0.00000 2.22259 A44 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04760 A45 2.01299 -0.00000 -0.00000 -0.00000 -0.00000 2.01299 A46 1.96756 0.00000 0.00000 -0.00000 0.00000 1.96756 A47 2.19511 0.00000 -0.00000 0.00000 0.00000 2.19511 A48 2.11912 -0.00000 -0.00000 -0.00000 -0.00000 2.11912 A49 1.95000 -0.00000 -0.00000 -0.00000 -0.00000 1.95000 A50 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A51 2.23105 0.00000 -0.00000 -0.00000 -0.00000 2.23105 A52 2.00000 -0.00000 0.00000 0.00000 0.00000 2.00000 A53 2.09664 -0.00000 0.00000 -0.00000 0.00000 2.09664 A54 2.18645 0.00000 -0.00000 0.00000 -0.00000 2.18645 A55 2.12165 0.00000 -0.00000 0.00000 -0.00000 2.12165 A56 2.07935 0.00000 0.00000 -0.00000 0.00000 2.07935 A57 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A58 2.10434 -0.00000 -0.00000 -0.00000 -0.00000 2.10434 A59 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A60 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A61 2.08803 0.00000 -0.00000 0.00000 -0.00000 2.08803 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A64 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A65 2.09105 -0.00000 -0.00000 -0.00000 -0.00000 2.09105 A66 2.09284 -0.00000 -0.00000 0.00000 -0.00000 2.09284 A67 2.08745 0.00000 -0.00000 0.00000 -0.00000 2.08745 A68 2.09291 0.00000 -0.00000 0.00000 0.00000 2.09291 A69 2.10282 -0.00000 0.00000 -0.00000 0.00000 2.10282 A70 2.10506 -0.00000 -0.00000 -0.00000 -0.00000 2.10506 A71 2.07833 -0.00000 0.00000 -0.00000 0.00000 2.07833 A72 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A73 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 A74 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D1 -0.00726 -0.00000 -0.00000 -0.00000 -0.00000 -0.00726 D2 3.07784 -0.00000 -0.00000 -0.00000 -0.00000 3.07784 D3 0.00029 0.00000 -0.00000 0.00000 -0.00000 0.00029 D4 3.12662 0.00000 -0.00000 -0.00000 -0.00000 3.12662 D5 -2.87952 0.00000 -0.00000 -0.00000 -0.00000 -2.87952 D6 -0.81658 0.00000 -0.00000 0.00000 -0.00000 -0.81658 D7 1.28720 -0.00000 -0.00000 0.00000 -0.00000 1.28720 D8 0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00370 D9 3.13641 -0.00000 -0.00000 -0.00000 -0.00000 3.13641 D10 -0.01131 0.00000 -0.00000 0.00000 0.00000 -0.01131 D11 3.12981 0.00000 -0.00000 0.00000 -0.00000 3.12981 D12 -0.01206 -0.00000 0.00000 -0.00000 -0.00000 -0.01206 D13 -3.02690 -0.00000 0.00000 -0.00000 -0.00000 -3.02690 D14 0.00516 0.00000 -0.00000 0.00000 0.00000 0.00516 D15 -3.12772 0.00000 -0.00000 0.00000 0.00000 -3.12772 D16 0.01550 -0.00000 -0.00000 -0.00000 -0.00000 0.01550 D17 -3.12565 0.00000 0.00000 -0.00000 0.00000 -3.12565 D18 3.01723 0.00000 -0.00000 0.00000 0.00000 3.01723 D19 -0.12391 0.00000 -0.00000 0.00000 0.00000 -0.12391 D20 1.75012 0.00000 0.00000 0.00000 0.00000 1.75012 D21 -0.35969 -0.00000 0.00000 0.00000 0.00000 -0.35969 D22 -2.44819 0.00000 0.00000 0.00000 0.00000 -2.44819 D23 -1.23814 0.00000 0.00000 -0.00000 0.00000 -1.23814 D24 2.93524 -0.00000 0.00000 -0.00000 0.00000 2.93524 D25 0.84674 0.00000 0.00000 -0.00000 0.00000 0.84674 D26 0.01244 0.00000 0.00000 0.00000 0.00000 0.01244 D27 -3.07544 0.00000 0.00000 0.00000 0.00000 -3.07544 D28 -0.01246 -0.00000 -0.00000 -0.00000 -0.00000 -0.01246 D29 -3.14044 -0.00000 0.00000 -0.00000 0.00000 -3.14044 D30 1.20773 -0.00000 0.00000 -0.00000 0.00000 1.20773 D31 -0.88738 -0.00000 0.00000 -0.00000 0.00000 -0.88738 D32 -2.95035 -0.00000 0.00000 -0.00000 -0.00000 -2.95035 D33 -2.99444 0.00000 0.00000 -0.00000 0.00000 -2.99444 D34 1.19364 -0.00000 0.00000 -0.00000 0.00000 1.19364 D35 -0.86933 -0.00000 0.00000 -0.00000 -0.00000 -0.86933 D36 -0.89402 0.00000 0.00000 -0.00000 0.00000 -0.89402 D37 -2.98913 -0.00000 0.00000 -0.00000 0.00000 -2.98913 D38 1.23109 -0.00000 0.00000 -0.00000 -0.00000 1.23109 D39 -0.08429 0.00000 0.00000 -0.00000 -0.00000 -0.08429 D40 -3.11844 0.00000 0.00000 -0.00000 -0.00000 -3.11844 D41 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 D42 -1.10205 -0.00000 0.00000 -0.00000 -0.00000 -1.10205 D43 -2.24009 0.00000 0.00000 -0.00000 -0.00000 -2.24009 D44 1.00894 0.00000 0.00000 -0.00000 -0.00000 1.00894 D45 0.13403 0.00000 0.00000 0.00000 0.00000 0.13403 D46 -3.00955 0.00000 0.00000 0.00000 0.00000 -3.00955 D47 -1.91297 0.00000 0.00000 0.00000 0.00000 -1.91297 D48 1.22663 0.00000 0.00000 0.00000 0.00000 1.22663 D49 2.28566 0.00000 0.00000 0.00000 0.00000 2.28566 D50 -0.85792 0.00000 0.00000 0.00000 0.00000 -0.85792 D51 -3.06400 0.00000 0.00000 -0.00000 0.00000 -3.06400 D52 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D53 -0.02649 0.00000 0.00000 -0.00000 0.00000 -0.02649 D54 3.04741 0.00000 0.00000 0.00000 0.00000 3.04741 D55 0.02297 0.00000 -0.00000 0.00000 -0.00000 0.02297 D56 3.11062 -0.00000 -0.00000 -0.00000 -0.00000 3.11062 D57 -3.01212 0.00000 -0.00000 0.00000 -0.00000 -3.01212 D58 0.07553 -0.00000 -0.00000 -0.00000 -0.00000 0.07553 D59 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13736 D60 -0.05393 -0.00000 0.00000 0.00000 0.00000 -0.05393 D61 0.06111 0.00000 -0.00000 -0.00000 -0.00000 0.06111 D62 -3.13018 0.00000 -0.00000 -0.00000 -0.00000 -3.13018 D63 -3.10520 0.00000 -0.00000 0.00000 0.00000 -3.10520 D64 0.08696 -0.00000 -0.00000 -0.00000 -0.00000 0.08696 D65 0.08676 -0.00000 -0.00000 0.00000 -0.00000 0.08676 D66 -3.00426 -0.00000 -0.00000 -0.00000 -0.00000 -3.00426 D67 -0.03786 -0.00000 0.00000 -0.00000 -0.00000 -0.03786 D68 3.05071 0.00000 0.00000 0.00000 0.00000 3.05071 D69 3.04351 -0.00000 0.00000 -0.00000 0.00000 3.04351 D70 -0.04286 0.00000 0.00000 0.00000 0.00000 -0.04286 D71 0.06879 0.00000 0.00000 -0.00000 0.00000 0.06879 D72 -3.13387 0.00000 -0.00000 -0.00000 -0.00000 -3.13387 D73 -3.07084 0.00000 0.00000 -0.00000 0.00000 -3.07084 D74 0.00968 0.00000 -0.00000 -0.00000 -0.00000 0.00968 D75 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D76 3.13399 -0.00000 -0.00000 0.00000 -0.00000 3.13399 D77 -3.11811 0.00000 0.00000 0.00000 0.00000 -3.11811 D78 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D79 -2.99520 0.00000 0.00001 0.00000 0.00001 -2.99519 D80 0.14407 0.00000 0.00001 -0.00000 0.00001 0.14408 D81 0.16155 0.00000 0.00001 0.00000 0.00001 0.16156 D82 -2.98236 0.00000 0.00001 -0.00000 0.00001 -2.98235 D83 -3.13921 -0.00000 0.00000 -0.00000 0.00000 -3.13921 D84 0.01441 0.00000 0.00000 -0.00000 0.00000 0.01441 D85 0.00471 -0.00000 0.00000 -0.00000 0.00000 0.00471 D86 -3.12485 0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.13948 -0.00000 -0.00000 0.00000 -0.00000 3.13948 D88 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D89 -0.00438 -0.00000 -0.00000 0.00000 -0.00000 -0.00438 D90 3.13911 0.00000 -0.00000 0.00000 -0.00000 3.13911 D91 -0.00181 0.00000 -0.00000 0.00000 -0.00000 -0.00181 D92 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D93 3.12799 -0.00000 -0.00000 -0.00000 -0.00000 3.12799 D94 -0.00947 -0.00000 -0.00000 -0.00000 -0.00000 -0.00947 D95 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00147 D96 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D97 3.13602 -0.00000 -0.00000 -0.00000 -0.00000 3.13602 D98 -0.00366 -0.00000 -0.00000 0.00000 -0.00000 -0.00367 D99 0.00179 -0.00000 0.00000 -0.00000 0.00000 0.00179 D100 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D101 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D102 -0.00168 -0.00000 -0.00000 -0.00000 -0.00000 -0.00168 D103 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D104 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D105 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D106 0.00080 -0.00000 0.00000 -0.00000 0.00000 0.00080 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=-2.555540D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183383 5.330483 7.762777 2 9 0 -0.085435 7.402306 1.271811 3 9 0 2.977804 10.137398 4.855355 4 8 0 2.686762 5.905089 5.076838 5 1 0 1.737220 5.731744 5.019504 6 7 0 4.841358 6.199048 1.554289 7 7 0 4.816777 8.211956 2.588407 8 7 0 4.679064 7.212160 3.487291 9 7 0 1.868453 7.711924 8.779726 10 7 0 -0.065136 9.160824 15.984449 11 6 0 4.913712 7.552492 1.448848 12 6 0 4.684534 6.024124 2.853227 13 6 0 4.398432 7.496485 4.869281 14 6 0 2.892470 7.298141 5.172279 15 6 0 2.048346 8.086315 4.118995 16 6 0 1.300383 7.382510 3.171702 17 6 0 0.629434 8.091629 2.183972 18 6 0 0.632465 9.490135 2.152829 19 6 0 1.408754 10.168285 3.072661 20 6 0 2.117860 9.476106 4.015725 21 6 0 2.532538 7.827719 6.501215 22 6 0 2.184416 7.103450 7.626808 23 6 0 1.763779 5.489006 9.390291 24 6 0 1.641518 6.834695 9.766253 25 6 0 1.279410 7.311332 11.108287 26 6 0 1.204737 6.437411 12.202034 27 6 0 0.858199 6.908998 13.459208 28 6 0 0.582615 8.272001 13.636563 29 6 0 0.658065 9.155945 12.550316 30 6 0 1.004961 8.673836 11.298231 31 6 0 0.225462 8.762350 14.931360 32 1 0 5.049357 8.067164 0.507473 33 1 0 4.572571 5.086245 3.376127 34 1 0 1.275542 6.299601 3.144245 35 1 0 -0.014679 9.994905 1.435343 36 1 0 2.538629 8.905149 6.626076 37 1 0 1.608864 4.611580 10.004473 38 1 0 1.427361 5.381960 12.084674 39 1 0 0.803192 6.231089 14.304444 40 1 0 0.443746 10.209823 12.694364 41 1 0 1.066061 9.347133 10.450061 42 1 0 4.693551 8.525402 5.062594 43 1 0 4.968460 6.820050 5.510596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181409 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808135 4.489772 4.579932 0.966936 0.000000 6 N 6.809153 5.079461 5.466304 4.139692 4.675656 7 N 6.481648 5.140102 3.496885 4.006356 4.641697 8 N 5.296123 5.257847 3.650055 2.864326 3.632321 9 N 2.608569 7.764170 4.744920 4.200674 4.251777 10 N 9.344690 14.817372 11.578855 11.711051 11.629148 11 C 7.228951 5.004535 4.694014 4.564598 5.114178 12 C 5.553429 5.210842 4.882670 2.991606 3.669455 13 C 4.239143 5.749411 2.998799 2.346366 3.196706 14 C 3.329439 4.908404 2.858164 1.411389 1.952317 15 C 4.570557 3.623169 2.369189 2.466330 2.540024 16 C 5.105730 2.351695 3.638384 2.781073 2.515994 17 C 6.415743 1.348422 4.103206 4.169200 3.851816 18 C 7.153990 2.377100 3.636373 5.061869 4.854257 19 C 6.782445 3.623024 2.375051 4.881072 4.856025 20 C 5.588460 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863568 2.870842 2.397736 2.687212 22 C 1.778174 6.754815 4.185122 2.861951 2.979865 23 C 1.688194 8.543421 6.606591 4.430677 4.377603 24 C 2.563238 8.686777 6.067159 4.893599 4.874145 25 C 3.991663 9.931130 7.068971 6.351105 6.306978 26 C 4.678679 11.048318 8.414710 7.297135 7.236728 27 C 6.057817 12.233824 9.430884 8.638032 8.566634 28 C 6.761387 12.413289 9.291191 9.126806 9.057578 29 C 6.315163 11.438213 8.096718 8.398604 8.342832 30 C 5.006608 10.165375 6.895271 7.014281 6.972411 31 C 8.185337 13.730610 10.535275 10.551471 10.474487 32 H 8.266962 5.233769 5.242259 5.579920 6.064887 33 H 5.001057 5.611534 5.499595 2.668183 3.340146 34 H 4.805643 2.564026 4.533683 2.425304 2.013009 35 H 8.162398 2.598715 4.546619 6.106134 5.838656 36 H 3.767828 6.149179 2.201536 3.379710 3.646070 37 H 2.423240 9.322992 7.676071 5.207361 5.110886 38 H 4.387825 11.103529 8.790967 7.139294 7.080606 39 H 6.746068 13.115294 10.453395 9.423525 9.345152 40 H 7.152262 11.774417 8.238735 9.032638 8.979406 41 H 4.960179 9.452437 5.964898 6.583757 6.558386 42 H 4.878468 6.202427 2.363317 3.300522 4.067712 43 H 3.879147 6.621796 3.923881 2.496286 3.444778 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958260 6.875687 6.013249 0.000000 10 N 15.526600 14.289414 13.508652 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448603 12 C 1.320012 2.207765 1.346662 6.775129 14.311786 13 C 3.587297 2.426787 1.438573 4.662487 12.092990 14 C 4.253943 3.348793 2.457335 3.772730 11.363099 15 C 4.235613 3.165864 2.843215 4.679203 12.100015 16 C 4.068798 3.659678 3.397661 5.646340 13.007441 17 C 4.660329 4.208549 4.344146 6.721853 13.859248 18 C 5.376271 4.396811 4.831658 6.971761 13.853115 19 C 5.462881 3.959337 4.427811 6.230218 13.034630 20 C 4.920897 3.304462 3.458968 5.086280 12.170259 21 C 5.696955 4.547027 3.751030 2.376137 9.922540 22 C 6.689751 5.791683 4.834324 1.341377 8.896259 23 C 8.448585 7.937310 6.805407 2.307621 7.765957 24 C 8.836254 7.968726 6.985308 1.339503 6.854889 25 C 10.256878 9.268897 8.345482 2.435086 5.385663 26 C 11.254168 10.421980 9.413709 3.711751 4.830757 27 C 12.573650 11.642266 10.683167 4.854159 3.507151 28 C 12.977495 11.831884 10.995994 5.055288 2.592712 29 C 12.130779 10.836311 10.103720 4.215161 3.509461 30 C 10.760433 9.518630 8.754788 2.830859 4.831449 31 C 14.381344 13.180728 12.377576 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336796 33 H 2.151667 3.232678 2.131482 6.588272 14.038529 34 H 3.905524 4.062807 3.540396 5.839935 13.223269 35 H 6.164721 5.277446 5.829698 7.918216 14.573082 36 H 6.192622 4.687563 4.159284 2.551692 9.717207 37 H 9.185569 8.845984 7.659165 3.343580 7.697922 38 H 11.100091 10.472636 9.372204 4.067675 5.631660 39 H 13.374389 12.541859 11.532376 5.818090 3.487084 40 H 12.630383 11.191302 10.568543 4.857333 3.490561 41 H 10.163566 8.784196 8.129702 2.471388 5.651882 42 H 4.212123 2.497005 2.050950 4.739198 11.930456 43 H 4.006765 3.240308 2.081169 4.592678 11.854024 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195719 1.548893 0.000000 15 C 3.952844 3.578308 2.536480 1.563065 0.000000 16 C 4.006653 3.660481 3.534498 2.558158 1.397196 17 C 4.380195 4.600686 4.665879 3.831571 2.399511 18 C 4.751750 5.378016 5.053341 4.362286 2.800221 19 C 4.665176 5.287055 4.393692 3.853250 2.416297 20 C 4.255108 4.455940 3.138227 2.584796 1.395355 21 C 5.592151 4.603462 2.500897 1.475152 2.444644 22 C 6.768891 5.495690 3.558131 2.562021 3.645447 23 C 8.789003 7.179859 5.604543 4.726366 5.883329 24 C 8.966701 7.596506 5.658523 4.783749 5.798585 25 C 10.323327 9.022073 6.977663 6.151287 7.074042 26 C 11.429388 9.983986 8.067874 7.280573 8.292531 27 C 12.692912 11.309760 9.309417 8.541831 9.489052 28 C 12.954400 11.754107 9.593076 8.827679 9.631560 29 C 11.996840 10.956929 8.703014 7.929654 8.611861 30 C 10.655801 9.585318 7.364319 6.556105 7.278411 31 C 14.325557 13.162921 10.966382 10.222352 10.985771 32 H 1.081421 3.132039 4.446880 5.196535 4.695691 33 H 3.148517 1.079619 2.840615 3.307777 3.990487 34 H 4.204806 3.432463 3.763074 2.779292 2.177088 35 H 5.500418 6.313486 6.124506 5.448738 3.885972 36 H 5.854433 5.209568 2.920536 2.195724 2.682596 37 H 9.631703 7.911722 6.517251 5.675856 6.848779 38 H 11.401169 9.810258 8.084576 7.321167 8.435117 39 H 13.561299 12.092891 10.175917 9.428686 10.427638 40 H 12.389658 11.504449 9.177890 8.429466 8.978918 41 H 9.952235 9.046967 6.758306 5.948875 6.529696 42 H 3.748891 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788498 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577999 4.725467 5.028157 4.300711 3.011112 22 C 4.550534 5.746210 6.170029 5.543926 4.321324 23 C 6.516974 7.745413 8.346841 7.869825 6.701366 24 C 6.626053 7.752109 8.126117 7.481389 6.346064 25 C 7.936932 8.981912 9.239369 8.529372 7.462820 26 C 9.080157 10.170003 10.518228 9.864405 8.779698 27 C 10.307887 11.339396 11.599458 10.899836 9.866922 28 C 10.527094 11.454107 11.548267 10.764498 9.816688 29 C 9.566402 10.420877 10.402887 9.561082 8.664452 30 C 8.233788 9.140553 9.189313 8.369972 7.410605 31 C 11.889027 12.771412 12.805708 12.000232 11.101428 32 H 4.649911 4.727257 4.923513 4.924316 4.783997 33 H 4.002729 5.099205 6.034496 5.994077 5.070067 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972957 4.902971 4.897510 3.936862 2.704990 37 H 7.379700 8.615698 9.295265 8.886339 7.732256 38 H 9.135611 10.295770 10.777314 10.204196 9.074511 39 H 11.203165 12.263672 12.582220 11.917263 10.868129 40 H 9.970387 10.723319 10.567758 9.670063 8.869034 41 H 7.542490 8.372285 8.309783 7.430865 6.521011 42 H 4.049107 4.999167 5.088208 4.177174 2.938360 43 H 4.386522 5.613420 6.099574 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223555 1.402560 0.000000 25 C 4.802302 3.603186 2.550882 1.469477 0.000000 26 C 6.016257 4.726105 3.019585 2.506320 1.401997 27 C 7.215340 5.984443 4.403696 3.775848 2.422007 28 C 7.410316 6.328383 5.212584 4.262209 2.792953 29 C 6.470661 5.548280 4.965360 3.755847 2.422418 30 C 5.104975 4.163721 3.789351 2.476813 1.402789 31 C 8.789965 7.742476 6.616996 5.692047 4.222812 32 H 6.505125 7.734439 9.815619 9.942703 11.276570 33 H 4.630722 5.276427 6.649940 7.244436 8.693804 34 H 3.896720 4.643877 6.317320 6.653665 8.028050 35 H 6.070261 7.178493 9.313820 9.062781 10.121368 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082170 2.236080 2.935236 38 H 6.195011 4.838309 2.717413 2.744335 2.167417 39 H 8.150475 6.874563 5.061849 4.654278 3.407217 40 H 6.956477 6.193514 5.911472 4.626011 3.408111 41 H 4.478008 3.775657 4.061412 2.666662 2.150177 42 H 2.688191 3.859132 6.044190 5.856433 7.048456 43 H 2.816103 3.508499 5.205160 5.401793 6.721949 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794741 2.432059 1.402492 0.000000 30 C 2.420406 2.793924 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417726 13.662159 13.869633 12.864639 11.539742 33 H 9.542776 10.898968 11.460599 10.772723 9.399914 34 H 9.059114 10.341373 10.698563 9.849576 8.496923 35 H 11.404577 12.444199 12.336731 11.166873 10.003072 36 H 6.241819 7.314380 7.305737 6.220614 4.922873 37 H 2.885524 4.216257 5.257751 5.294959 4.305860 38 H 1.085040 2.131932 3.387372 3.879639 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159208 1.085053 2.150211 41 H 3.399282 3.878489 3.397562 2.148042 1.084645 42 H 8.216029 9.371543 9.511937 8.529285 7.246440 43 H 7.686830 8.948887 9.347467 8.578669 7.255519 31 32 33 34 35 31 C 0.000000 32 H 15.225037 0.000000 33 H 12.881557 4.164418 0.000000 34 H 12.087344 4.931381 3.520852 0.000000 35 H 13.554311 5.497416 6.993172 4.270866 0.000000 36 H 8.622580 6.666578 5.411388 4.528512 5.886481 37 H 6.589151 10.675722 7.276251 7.072711 10.249198 38 H 4.579871 12.424200 9.263832 8.988681 11.694742 39 H 2.670969 14.551889 11.616669 11.170401 13.433130 40 H 2.673383 13.203141 11.407357 10.353091 11.270399 41 H 4.596806 10.787029 8.971695 7.918729 9.102348 42 H 10.835705 4.591917 3.832312 4.507443 6.122403 43 H 10.724707 5.156847 2.778267 4.416800 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591212 2.225683 0.000000 39 H 8.313825 4.664940 2.457231 0.000000 40 H 6.550941 6.319283 4.964623 4.307190 0.000000 41 H 4.121488 4.787342 4.304078 4.963376 2.483628 42 H 2.689307 7.018224 8.358160 10.286426 8.896180 43 H 3.390576 6.029855 7.604340 9.748236 9.141669 41 42 43 41 H 0.000000 42 H 6.546657 0.000000 43 H 6.783301 1.784518 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396537 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4997941924 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4549952767 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= -0.000008 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 3371 2675. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3227 1117. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 A.U. after 4 cycles NFock= 4 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 0.000000375 -0.000000060 -0.000000108 2 9 -0.000000606 0.000000154 0.000000208 3 9 -0.000000562 0.000000305 0.000000144 4 8 -0.000000000 0.000000217 -0.000000200 5 1 0.000000066 0.000000108 -0.000000117 6 7 -0.000000402 0.000000811 -0.000000407 7 7 -0.000000551 0.000000730 -0.000000239 8 7 -0.000000333 0.000000617 -0.000000298 9 7 0.000000191 -0.000000336 0.000000070 10 7 0.000000790 -0.000001073 0.000000366 11 6 -0.000000598 0.000000825 -0.000000312 12 6 -0.000000237 0.000000680 -0.000000414 13 6 -0.000000198 0.000000474 -0.000000244 14 6 -0.000000196 0.000000243 -0.000000021 15 6 -0.000000315 0.000000140 0.000000117 16 6 -0.000000381 0.000000208 0.000000068 17 6 -0.000000624 0.000000096 0.000000201 18 6 -0.000000892 -0.000000030 0.000000193 19 6 -0.000000712 0.000000801 0.000000344 20 6 -0.000000489 0.000000027 0.000000257 21 6 -0.000000105 0.000000048 0.000000060 22 6 0.000000157 0.000000008 -0.000000068 23 6 0.000000568 -0.000000219 -0.000000209 24 6 0.000000424 -0.000000234 -0.000000080 25 6 0.000000506 -0.000000488 0.000000058 26 6 0.000000744 -0.000000558 -0.000000033 27 6 0.000000825 -0.000000776 0.000000071 28 6 0.000000657 -0.000000795 0.000000201 29 6 0.000000416 -0.000000659 0.000000247 30 6 0.000000341 -0.000000559 0.000000211 31 6 0.000000703 -0.000000909 0.000000392 32 1 -0.000000769 0.000000931 -0.000000279 33 1 -0.000000053 0.000000625 -0.000000479 34 1 -0.000000243 0.000000199 -0.000000014 35 1 -0.000000942 0.000000213 0.000000413 36 1 -0.000000205 0.000000032 0.000000059 37 1 0.000000749 -0.000000296 -0.000000220 38 1 0.000000854 -0.000000521 -0.000000099 39 1 0.000000988 -0.000000807 0.000000041 40 1 0.000000287 -0.000000716 0.000000419 41 1 0.000000155 -0.000000455 0.000000290 42 1 -0.000000325 0.000000494 -0.000000204 43 1 -0.000000059 0.000000505 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001073 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000044 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 53 DE= 5.91D-12 DEPred=-2.56D-12 R=-2.31D+00 Trust test=-2.31D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00286 0.00551 0.00584 0.01072 Eigenvalues --- 0.01224 0.01377 0.01505 0.01577 0.01799 Eigenvalues --- 0.01834 0.01886 0.01946 0.02030 0.02059 Eigenvalues --- 0.02064 0.02095 0.02124 0.02130 0.02169 Eigenvalues --- 0.02172 0.02181 0.02196 0.02200 0.02304 Eigenvalues --- 0.02364 0.02393 0.02431 0.02461 0.02529 Eigenvalues --- 0.02578 0.03979 0.04636 0.05435 0.05528 Eigenvalues --- 0.05753 0.06409 0.06551 0.07330 0.07377 Eigenvalues --- 0.07959 0.08383 0.09222 0.12590 0.12625 Eigenvalues --- 0.15110 0.15430 0.15805 0.15865 0.15983 Eigenvalues --- 0.15995 0.16005 0.16007 0.16047 0.16158 Eigenvalues --- 0.16205 0.16463 0.19069 0.21039 0.22004 Eigenvalues --- 0.22741 0.23045 0.23345 0.23576 0.23858 Eigenvalues --- 0.23969 0.24607 0.24716 0.24788 0.24949 Eigenvalues --- 0.25087 0.25449 0.25820 0.25969 0.26091 Eigenvalues --- 0.27071 0.30137 0.32153 0.33960 0.34374 Eigenvalues --- 0.34418 0.34903 0.35042 0.35258 0.35300 Eigenvalues --- 0.35319 0.35383 0.35455 0.35553 0.35740 Eigenvalues --- 0.35960 0.36090 0.36545 0.37375 0.40024 Eigenvalues --- 0.40769 0.41440 0.41918 0.42102 0.42338 Eigenvalues --- 0.43145 0.43948 0.44785 0.44860 0.45422 Eigenvalues --- 0.45866 0.46433 0.46626 0.46965 0.48682 Eigenvalues --- 0.48909 0.51485 0.52206 0.52584 0.52970 Eigenvalues --- 0.53511 0.54092 0.54487 0.56549 0.57522 Eigenvalues --- 0.60015 0.67002 1.26175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.26075262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85674 0.14326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 -0.00000 -0.00000 -0.00000 -0.00000 3.36026 R2 3.19022 -0.00000 0.00000 -0.00000 -0.00000 3.19022 R3 2.54815 0.00000 -0.00000 0.00000 0.00000 2.54815 R4 2.59229 0.00000 -0.00000 0.00000 0.00000 2.59229 R5 1.82725 -0.00000 -0.00000 -0.00000 -0.00000 1.82725 R6 2.66714 0.00000 -0.00000 -0.00000 -0.00000 2.66714 R7 2.56903 0.00000 -0.00000 0.00000 0.00000 2.56903 R8 2.49446 -0.00000 0.00000 0.00000 0.00000 2.49446 R9 2.55396 0.00000 0.00000 -0.00000 -0.00000 2.55396 R10 2.49478 0.00000 0.00000 0.00000 0.00000 2.49478 R11 2.54482 -0.00000 0.00000 -0.00000 -0.00000 2.54482 R12 2.71851 -0.00000 -0.00000 0.00000 0.00000 2.71851 R13 2.53484 -0.00000 -0.00000 0.00000 0.00000 2.53484 R14 2.53129 -0.00000 -0.00000 -0.00000 -0.00000 2.53129 R15 2.19747 -0.00000 0.00000 -0.00000 -0.00000 2.19747 R16 2.04359 0.00000 -0.00000 0.00000 0.00000 2.04359 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92698 0.00000 -0.00000 0.00000 0.00000 2.92698 R19 2.05549 -0.00000 0.00000 -0.00000 -0.00000 2.05549 R20 2.06472 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 R21 2.95376 -0.00000 0.00000 -0.00000 -0.00000 2.95376 R22 2.78763 -0.00000 -0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R24 2.63684 0.00000 -0.00000 0.00000 0.00000 2.63684 R25 2.62436 0.00000 -0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R27 2.64345 0.00000 0.00000 0.00000 0.00000 2.64345 R28 2.61070 0.00000 0.00000 0.00000 0.00000 2.61070 R29 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R30 2.58507 0.00000 -0.00000 0.00000 0.00000 2.58507 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R33 2.65045 -0.00000 -0.00000 0.00000 0.00000 2.65045 R34 2.04501 -0.00000 -0.00000 -0.00000 -0.00000 2.04501 R35 2.77691 -0.00000 0.00000 -0.00000 -0.00000 2.77691 R36 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R37 2.65089 -0.00000 0.00000 -0.00000 -0.00000 2.65089 R38 2.62051 -0.00000 -0.00000 0.00000 0.00000 2.62051 R39 2.05043 -0.00000 -0.00000 -0.00000 -0.00000 2.05043 R40 2.64911 0.00000 0.00000 0.00000 0.00000 2.64911 R41 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 0.00000 0.00000 0.00000 0.00000 2.65033 R43 2.70204 0.00000 0.00000 0.00000 0.00000 2.70204 R44 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R45 2.05045 0.00000 0.00000 -0.00000 -0.00000 2.05045 R46 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 A1 1.55103 -0.00000 -0.00000 -0.00000 -0.00000 1.55103 A2 1.90084 0.00000 -0.00000 0.00000 0.00000 1.90084 A3 1.78705 0.00000 0.00000 -0.00000 -0.00000 1.78705 A4 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A5 1.91671 -0.00000 -0.00000 0.00000 0.00000 1.91671 A6 2.10902 -0.00000 0.00000 0.00000 0.00000 2.10902 A7 2.24911 0.00000 -0.00000 -0.00000 -0.00000 2.24911 A8 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A9 2.01136 -0.00000 -0.00000 0.00000 0.00000 2.01136 A10 2.15077 0.00000 0.00000 0.00000 0.00000 2.15077 A11 2.12102 -0.00000 -0.00000 -0.00000 -0.00000 2.12102 A12 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A13 2.21936 -0.00000 -0.00000 0.00000 0.00000 2.21936 A14 2.13876 -0.00000 -0.00000 -0.00000 -0.00000 2.13876 A15 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A16 1.88049 -0.00000 0.00000 -0.00000 -0.00000 1.88049 A17 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.88931 0.00000 -0.00000 0.00000 0.00000 1.88931 A20 1.91747 -0.00000 0.00000 0.00000 0.00000 1.91747 A21 1.82851 0.00000 0.00000 0.00000 0.00000 1.82851 A22 1.95349 -0.00000 -0.00000 0.00000 0.00000 1.95349 A23 1.96026 0.00000 0.00000 -0.00000 -0.00000 1.96026 A24 1.90570 -0.00000 -0.00000 -0.00000 -0.00000 1.90570 A25 1.94711 -0.00000 0.00000 -0.00000 -0.00000 1.94711 A26 1.86949 0.00000 -0.00000 0.00000 0.00000 1.86949 A27 2.08515 -0.00000 -0.00000 0.00000 0.00000 2.08515 A28 2.12375 0.00000 0.00000 0.00000 0.00000 2.12375 A29 2.06941 0.00000 0.00000 -0.00000 -0.00000 2.06941 A30 2.07560 0.00000 0.00000 -0.00000 -0.00000 2.07560 A31 2.13280 -0.00000 0.00000 0.00000 0.00000 2.13280 A32 2.07284 -0.00000 -0.00000 -0.00000 -0.00000 2.07284 A33 2.06716 -0.00000 0.00000 -0.00000 -0.00000 2.06716 A34 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A35 2.12384 0.00000 -0.00000 0.00000 0.00000 2.12384 A36 2.06820 0.00000 -0.00000 0.00000 0.00000 2.06820 A37 2.06723 -0.00000 -0.00000 -0.00000 -0.00000 2.06723 A38 2.14658 -0.00000 0.00000 -0.00000 -0.00000 2.14658 A39 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A40 2.05565 -0.00000 0.00000 -0.00000 -0.00000 2.05565 A41 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A42 2.12842 0.00000 -0.00000 0.00000 0.00000 2.12842 A43 2.22259 -0.00000 0.00000 -0.00000 -0.00000 2.22259 A44 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 0.00000 0.00000 0.00000 0.00000 2.01299 A46 1.96756 0.00000 -0.00000 0.00000 0.00000 1.96756 A47 2.19511 -0.00000 -0.00000 0.00000 0.00000 2.19511 A48 2.11912 -0.00000 0.00000 -0.00000 -0.00000 2.11912 A49 1.95000 0.00000 0.00000 0.00000 0.00000 1.95000 A50 2.10202 -0.00000 -0.00000 -0.00000 -0.00000 2.10202 A51 2.23105 -0.00000 0.00000 -0.00000 -0.00000 2.23105 A52 2.00000 0.00000 -0.00000 -0.00000 -0.00000 2.00000 A53 2.09664 0.00000 -0.00000 0.00000 0.00000 2.09664 A54 2.18645 -0.00000 0.00000 -0.00000 -0.00000 2.18645 A55 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A56 2.07935 0.00000 -0.00000 0.00000 0.00000 2.07935 A57 2.08218 0.00000 -0.00000 0.00000 0.00000 2.08218 A58 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A59 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A60 2.07160 -0.00000 -0.00000 -0.00000 -0.00000 2.07160 A61 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.09325 -0.00000 -0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 -0.00000 -0.00000 0.00000 -0.00000 2.09930 A65 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A66 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A67 2.08745 -0.00000 0.00000 -0.00000 -0.00000 2.08745 A68 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A69 2.10282 0.00000 -0.00000 0.00000 0.00000 2.10282 A70 2.10506 0.00000 0.00000 0.00000 0.00000 2.10506 A71 2.07833 0.00000 -0.00000 0.00000 0.00000 2.07833 A72 2.09979 -0.00000 -0.00000 -0.00000 -0.00000 2.09979 A73 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00726 0.00000 0.00000 0.00000 0.00000 -0.00726 D2 3.07784 0.00000 0.00000 -0.00000 0.00000 3.07784 D3 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D4 3.12662 0.00000 0.00000 0.00000 0.00000 3.12662 D5 -2.87952 0.00000 0.00000 0.00000 0.00000 -2.87951 D6 -0.81658 -0.00000 0.00000 0.00000 0.00000 -0.81658 D7 1.28720 0.00000 0.00000 0.00000 0.00000 1.28721 D8 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D9 3.13641 0.00000 0.00000 0.00000 0.00000 3.13641 D10 -0.01131 -0.00000 -0.00000 -0.00000 -0.00000 -0.01131 D11 3.12981 -0.00000 0.00000 -0.00000 -0.00000 3.12981 D12 -0.01206 0.00000 0.00000 0.00000 0.00000 -0.01206 D13 -3.02690 0.00000 0.00000 -0.00000 -0.00000 -3.02690 D14 0.00516 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D15 -3.12772 -0.00000 -0.00000 -0.00000 -0.00000 -3.12772 D16 0.01550 -0.00000 0.00000 -0.00000 -0.00000 0.01550 D17 -3.12565 -0.00000 -0.00000 -0.00000 -0.00000 -3.12565 D18 3.01723 -0.00000 -0.00000 0.00000 0.00000 3.01723 D19 -0.12391 -0.00000 -0.00000 0.00000 0.00000 -0.12391 D20 1.75012 0.00000 -0.00000 0.00000 0.00000 1.75012 D21 -0.35969 -0.00000 -0.00000 0.00000 0.00000 -0.35969 D22 -2.44819 0.00000 -0.00000 0.00000 0.00000 -2.44819 D23 -1.23814 0.00000 -0.00000 0.00000 0.00000 -1.23814 D24 2.93524 -0.00000 -0.00000 0.00000 0.00000 2.93524 D25 0.84674 0.00000 -0.00000 0.00000 0.00000 0.84674 D26 0.01244 -0.00000 -0.00000 0.00000 -0.00000 0.01244 D27 -3.07544 -0.00000 -0.00000 0.00000 -0.00000 -3.07544 D28 -0.01246 0.00000 0.00000 -0.00000 0.00000 -0.01246 D29 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D30 1.20773 -0.00000 -0.00000 -0.00000 -0.00000 1.20773 D31 -0.88738 0.00000 -0.00000 -0.00000 -0.00000 -0.88738 D32 -2.95035 0.00000 0.00000 -0.00000 -0.00000 -2.95035 D33 -2.99444 -0.00000 -0.00000 -0.00000 -0.00000 -2.99444 D34 1.19364 0.00000 -0.00000 -0.00000 -0.00000 1.19364 D35 -0.86933 -0.00000 0.00000 -0.00000 -0.00000 -0.86933 D36 -0.89402 -0.00000 -0.00000 -0.00000 -0.00000 -0.89402 D37 -2.98913 0.00000 -0.00000 -0.00000 -0.00000 -2.98913 D38 1.23109 0.00000 0.00000 -0.00000 -0.00000 1.23109 D39 -0.08429 0.00000 0.00000 -0.00000 -0.00000 -0.08429 D40 -3.11844 -0.00000 0.00000 -0.00000 -0.00000 -3.11844 D41 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 D42 -1.10205 -0.00000 0.00000 -0.00000 -0.00000 -1.10205 D43 -2.24009 -0.00000 0.00000 -0.00000 -0.00000 -2.24009 D44 1.00894 -0.00000 0.00000 -0.00000 -0.00000 1.00894 D45 0.13403 -0.00000 -0.00000 0.00000 0.00000 0.13403 D46 -3.00955 -0.00000 -0.00000 -0.00000 -0.00000 -3.00955 D47 -1.91297 -0.00000 -0.00000 0.00000 0.00000 -1.91297 D48 1.22663 -0.00000 -0.00000 -0.00000 -0.00000 1.22663 D49 2.28566 -0.00000 -0.00000 0.00000 0.00000 2.28567 D50 -0.85792 -0.00000 -0.00000 0.00000 0.00000 -0.85792 D51 -3.06400 -0.00000 -0.00000 -0.00000 -0.00000 -3.06400 D52 0.00990 -0.00000 -0.00000 0.00000 0.00000 0.00990 D53 -0.02649 0.00000 -0.00000 -0.00000 -0.00000 -0.02649 D54 3.04741 0.00000 -0.00000 0.00000 0.00000 3.04741 D55 0.02297 -0.00000 0.00000 -0.00000 -0.00000 0.02297 D56 3.11062 0.00000 0.00000 -0.00000 -0.00000 3.11062 D57 -3.01212 -0.00000 0.00000 -0.00000 -0.00000 -3.01212 D58 0.07553 0.00000 0.00000 -0.00000 -0.00000 0.07553 D59 3.13736 -0.00000 0.00000 -0.00000 0.00000 3.13736 D60 -0.05393 0.00000 -0.00000 0.00000 0.00000 -0.05393 D61 0.06111 -0.00000 0.00000 -0.00000 -0.00000 0.06111 D62 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D63 -3.10520 0.00000 -0.00000 -0.00000 -0.00000 -3.10520 D64 0.08696 0.00000 0.00000 -0.00000 -0.00000 0.08696 D65 0.08676 -0.00000 0.00000 -0.00000 -0.00000 0.08676 D66 -3.00426 -0.00000 0.00000 -0.00000 -0.00000 -3.00426 D67 -0.03786 0.00000 0.00000 0.00000 0.00000 -0.03786 D68 3.05071 0.00000 -0.00000 0.00000 0.00000 3.05071 D69 3.04351 0.00000 -0.00000 0.00000 0.00000 3.04352 D70 -0.04286 -0.00000 -0.00000 -0.00000 -0.00000 -0.04286 D71 0.06879 -0.00000 -0.00000 -0.00000 -0.00000 0.06879 D72 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D73 -3.07084 -0.00000 -0.00000 -0.00000 -0.00000 -3.07084 D74 0.00968 -0.00000 0.00000 -0.00000 -0.00000 0.00968 D75 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D76 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D77 -3.11811 -0.00000 -0.00000 -0.00000 -0.00000 -3.11811 D78 0.00906 -0.00000 -0.00000 0.00000 -0.00000 0.00906 D79 -2.99519 -0.00000 -0.00000 0.00000 -0.00000 -2.99519 D80 0.14408 -0.00000 -0.00000 0.00000 -0.00000 0.14408 D81 0.16156 -0.00000 -0.00000 0.00000 -0.00000 0.16156 D82 -2.98235 -0.00000 -0.00000 -0.00000 -0.00000 -2.98236 D83 -3.13921 0.00000 -0.00000 -0.00000 -0.00000 -3.13921 D84 0.01441 -0.00000 -0.00000 -0.00000 -0.00000 0.01441 D85 0.00471 0.00000 -0.00000 -0.00000 -0.00000 0.00471 D86 -3.12485 -0.00000 -0.00000 -0.00000 -0.00000 -3.12485 D87 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D88 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D89 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D90 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D91 -0.00181 -0.00000 0.00000 -0.00000 0.00000 -0.00181 D92 -3.13928 -0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D93 3.12799 0.00000 0.00000 0.00000 0.00000 3.12799 D94 -0.00947 0.00000 0.00000 0.00000 0.00000 -0.00947 D95 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D96 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D97 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D98 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00367 D99 0.00179 0.00000 -0.00000 -0.00000 -0.00000 0.00179 D100 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D101 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D102 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D103 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D104 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.13887 -0.00000 -0.00000 -0.00000 -0.00000 -3.13887 D106 0.00080 0.00000 -0.00000 -0.00000 -0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.900787D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183382 5.330483 7.762777 2 9 0 -0.085433 7.402305 1.271809 3 9 0 2.977801 10.137398 4.855356 4 8 0 2.686762 5.905090 5.076839 5 1 0 1.737220 5.731744 5.019502 6 7 0 4.841359 6.199047 1.554290 7 7 0 4.816778 8.211956 2.588408 8 7 0 4.679064 7.212161 3.487292 9 7 0 1.868452 7.711925 8.779726 10 7 0 -0.065133 9.160823 15.984450 11 6 0 4.913713 7.552492 1.448849 12 6 0 4.684534 6.024124 2.853228 13 6 0 4.398431 7.496486 4.869282 14 6 0 2.892469 7.298141 5.172280 15 6 0 2.048346 8.086315 4.118995 16 6 0 1.300383 7.382510 3.171701 17 6 0 0.629435 8.091628 2.183970 18 6 0 0.632465 9.490134 2.152828 19 6 0 1.408753 10.168285 3.072660 20 6 0 2.117858 9.476106 4.015725 21 6 0 2.532536 7.827719 6.501215 22 6 0 2.184415 7.103451 7.626807 23 6 0 1.763779 5.489006 9.390291 24 6 0 1.641518 6.834695 9.766253 25 6 0 1.279410 7.311333 11.108287 26 6 0 1.204736 6.437411 12.202033 27 6 0 0.858199 6.908998 13.459208 28 6 0 0.582617 8.272001 13.636563 29 6 0 0.658067 9.155946 12.550317 30 6 0 1.004963 8.673836 11.298232 31 6 0 0.225464 8.762349 14.931361 32 1 0 5.049358 8.067163 0.507474 33 1 0 4.572571 5.086245 3.376129 34 1 0 1.275543 6.299600 3.144244 35 1 0 -0.014678 9.994904 1.435340 36 1 0 2.538628 8.905150 6.626076 37 1 0 1.608864 4.611581 10.004472 38 1 0 1.427358 5.381960 12.084673 39 1 0 0.803190 6.231088 14.304443 40 1 0 0.443750 10.209823 12.694366 41 1 0 1.066063 9.347133 10.450062 42 1 0 4.693550 8.525404 5.062594 43 1 0 4.968459 6.820052 5.510597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181409 0.000000 3 F 5.673678 5.450317 0.000000 4 O 2.792459 4.940139 4.248081 0.000000 5 H 2.808135 4.489771 4.579931 0.966936 0.000000 6 N 6.809152 5.079459 5.466305 4.139692 4.675655 7 N 6.481647 5.140101 3.496887 4.006356 4.641697 8 N 5.296122 5.257847 3.650056 2.864326 3.632320 9 N 2.608569 7.764171 4.744918 4.200673 4.251778 10 N 9.344690 14.817375 11.578855 11.711051 11.629150 11 C 7.228950 5.004534 4.694016 4.564598 5.114177 12 C 5.553428 5.210841 4.882671 2.991606 3.669454 13 C 4.239142 5.749410 2.998799 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570557 3.623169 2.369189 2.466330 2.540023 16 C 5.105730 2.351695 3.638384 2.781073 2.515994 17 C 6.415743 1.348422 4.103206 4.169200 3.851815 18 C 7.153990 2.377100 3.636373 5.061869 4.854256 19 C 6.782446 3.623025 2.375051 4.881073 4.856025 20 C 5.588460 4.084632 1.371783 3.768524 3.895215 21 C 2.819510 5.863568 2.870841 2.397736 2.687213 22 C 1.778174 6.754815 4.185121 2.861951 2.979866 23 C 1.688194 8.543421 6.606590 4.430676 4.377604 24 C 2.563238 8.686779 6.067158 4.893599 4.874146 25 C 3.991663 9.931132 7.068969 6.351105 6.306979 26 C 4.678679 11.048319 8.414709 7.297134 7.236729 27 C 6.057817 12.233826 9.430883 8.638031 8.566635 28 C 6.761386 12.413292 9.291190 9.126806 9.057580 29 C 6.315163 11.438216 8.096717 8.398603 8.342834 30 C 5.006608 10.165378 6.895270 7.014281 6.972413 31 C 8.185337 13.730613 10.535274 10.551470 10.474488 32 H 8.266961 5.233768 5.242261 5.579921 6.064886 33 H 5.001055 5.611533 5.499595 2.668182 3.340144 34 H 4.805643 2.564026 4.533683 2.425304 2.013008 35 H 8.162398 2.598715 4.546619 6.106134 5.838655 36 H 3.767828 6.149180 2.201535 3.379710 3.646071 37 H 2.423240 9.322993 7.676069 5.207360 5.110887 38 H 4.387825 11.103529 8.790966 7.139293 7.080607 39 H 6.746067 13.115295 10.453394 9.423524 9.345153 40 H 7.152262 11.774422 8.238734 9.032638 8.979409 41 H 4.960180 9.452440 5.964896 6.583757 6.558389 42 H 4.878467 6.202426 2.363317 3.300522 4.067712 43 H 3.879147 6.621795 3.923881 2.496286 3.444778 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958259 6.875687 6.013248 0.000000 10 N 15.526599 14.289414 13.508651 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448603 12 C 1.320012 2.207765 1.346662 6.775128 14.311785 13 C 3.587297 2.426787 1.438573 4.662486 12.092989 14 C 4.253943 3.348793 2.457335 3.772730 11.363099 15 C 4.235612 3.165864 2.843215 4.679203 12.100016 16 C 4.068797 3.659678 3.397661 5.646340 13.007443 17 C 4.660329 4.208549 4.344145 6.721854 13.859251 18 C 5.376271 4.396810 4.831658 6.971762 13.853117 19 C 5.462882 3.959338 4.427812 6.230219 13.034632 20 C 4.920898 3.304463 3.458969 5.086280 12.170260 21 C 5.696955 4.547027 3.751030 2.376137 9.922540 22 C 6.689751 5.791683 4.834323 1.341377 8.896259 23 C 8.448583 7.937309 6.805406 2.307621 7.765957 24 C 8.836253 7.968726 6.985308 1.339503 6.854889 25 C 10.256877 9.268897 8.345481 2.435086 5.385663 26 C 11.254167 10.421979 9.413708 3.711751 4.830757 27 C 12.573649 11.642265 10.683166 4.854159 3.507151 28 C 12.977494 11.831884 10.995993 5.055288 2.592712 29 C 12.130778 10.836310 10.103719 4.215161 3.509461 30 C 10.760433 9.518629 8.754787 2.830859 4.831449 31 C 14.381343 13.180728 12.377575 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336795 33 H 2.151667 3.232678 2.131482 6.588270 14.038527 34 H 3.905523 4.062807 3.540396 5.839936 13.223271 35 H 6.164720 5.277445 5.829697 7.918218 14.573086 36 H 6.192622 4.687563 4.159284 2.551691 9.717207 37 H 9.185567 8.845983 7.659163 3.343579 7.697922 38 H 11.100089 10.472635 9.372203 4.067674 5.631660 39 H 13.374387 12.541858 11.532375 5.818090 3.487084 40 H 12.630383 11.191302 10.568542 4.857333 3.490561 41 H 10.163565 8.784196 8.129702 2.471388 5.651882 42 H 4.212123 2.497005 2.050950 4.739197 11.930455 43 H 4.006765 3.240308 2.081169 4.592676 11.854022 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195718 1.548893 0.000000 15 C 3.952844 3.578308 2.536480 1.563065 0.000000 16 C 4.006653 3.660480 3.534497 2.558158 1.397196 17 C 4.380195 4.600685 4.665878 3.831571 2.399511 18 C 4.751750 5.378015 5.053341 4.362286 2.800221 19 C 4.665177 5.287056 4.393692 3.853251 2.416298 20 C 4.255108 4.455940 3.138227 2.584796 1.395355 21 C 5.592151 4.603461 2.500897 1.475152 2.444644 22 C 6.768891 5.495689 3.558131 2.562021 3.645447 23 C 8.789002 7.179857 5.604542 4.726365 5.883328 24 C 8.966700 7.596505 5.658522 4.783749 5.798585 25 C 10.323327 9.022072 6.977662 6.151286 7.074042 26 C 11.429387 9.983985 8.067873 7.280572 8.292531 27 C 12.692912 11.309759 9.309416 8.541830 9.489052 28 C 12.954400 11.754105 9.593075 8.827679 9.631560 29 C 11.996840 10.956928 8.703012 7.929654 8.611862 30 C 10.655801 9.585317 7.364318 6.556104 7.278412 31 C 14.325556 13.162920 10.966381 10.222352 10.985772 32 H 1.081421 3.132039 4.446880 5.196535 4.695692 33 H 3.148517 1.079619 2.840615 3.307776 3.990486 34 H 4.204805 3.432462 3.763073 2.779292 2.177088 35 H 5.500417 6.313485 6.124506 5.448738 3.885972 36 H 5.854433 5.209568 2.920535 2.195724 2.682596 37 H 9.631702 7.911720 6.517250 5.675855 6.848778 38 H 11.401168 9.810256 8.084576 7.321166 8.435116 39 H 13.561298 12.092890 10.175916 9.428685 10.427638 40 H 12.389658 11.504448 9.177889 8.429466 8.978920 41 H 9.952235 9.046966 6.758304 5.948875 6.529698 42 H 3.748891 3.337331 1.087720 2.182223 2.842584 43 H 4.127622 2.788499 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789642 2.389479 1.381522 0.000000 20 C 2.400789 2.736330 2.382640 1.367959 0.000000 21 C 3.577999 4.725467 5.028157 4.300712 3.011112 22 C 4.550534 5.746210 6.170029 5.543926 4.321324 23 C 6.516974 7.745413 8.346842 7.869825 6.701365 24 C 6.626054 7.752109 8.126118 7.481389 6.346064 25 C 7.936933 8.981913 9.239371 8.529373 7.462820 26 C 9.080158 10.170004 10.518229 9.864405 8.779698 27 C 10.307887 11.339397 11.599459 10.899837 9.866923 28 C 10.527095 11.454109 11.548269 10.764499 9.816688 29 C 9.566404 10.420879 10.402890 9.561084 8.664453 30 C 8.233790 9.140555 9.189315 8.369973 7.410606 31 C 11.889029 12.771414 12.805711 12.000234 11.101429 32 H 4.649910 4.727256 4.923513 4.924317 4.783998 33 H 4.002728 5.099204 6.034495 5.994077 5.070067 34 H 1.083542 2.133295 3.402347 3.871640 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972957 4.902972 4.897511 3.936863 2.704990 37 H 7.379700 8.615698 9.295265 8.886339 7.732255 38 H 9.135611 10.295770 10.777314 10.204196 9.074511 39 H 11.203166 12.263673 12.582221 11.917264 10.868129 40 H 9.970390 10.723322 10.567762 9.670066 8.869035 41 H 7.542492 8.372288 8.309786 7.430867 6.521012 42 H 4.049107 4.999166 5.088208 4.177174 2.938360 43 H 4.386522 5.613419 6.099574 5.461292 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795698 2.427599 0.000000 24 C 3.527107 2.223554 1.402560 0.000000 25 C 4.802301 3.603186 2.550882 1.469477 0.000000 26 C 6.016256 4.726105 3.019585 2.506319 1.401997 27 C 7.215339 5.984443 4.403696 3.775847 2.422007 28 C 7.410315 6.328383 5.212584 4.262208 2.792953 29 C 6.470661 5.548280 4.965360 3.755847 2.422418 30 C 5.104975 4.163721 3.789351 2.476813 1.402789 31 C 8.789965 7.742476 6.616996 5.692047 4.222812 32 H 6.505125 7.734439 9.815618 9.942703 11.276570 33 H 4.630722 5.276426 6.649938 7.244435 8.693802 34 H 3.896721 4.643878 6.317320 6.653666 8.028051 35 H 6.070262 7.178494 9.313821 9.062782 10.121370 36 H 1.084658 2.091184 4.462209 3.866821 4.920986 37 H 4.844536 3.491986 1.082170 2.236080 2.935235 38 H 6.195011 4.838308 2.717413 2.744335 2.167417 39 H 8.150475 6.874563 5.061848 4.654278 3.407217 40 H 6.956477 6.193514 5.911472 4.626011 3.408111 41 H 4.478008 3.775657 4.061412 2.666662 2.150177 42 H 2.688191 3.859132 6.044189 5.856432 7.048455 43 H 2.816103 3.508499 5.205159 5.401792 6.721947 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794741 2.432059 1.402492 0.000000 30 C 2.420406 2.793924 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417726 13.662158 13.869633 12.864639 11.539741 33 H 9.542774 10.898966 11.460597 10.772721 9.399912 34 H 9.059114 10.341374 10.698564 9.849578 8.496925 35 H 11.404579 12.444201 12.336734 11.166877 10.003076 36 H 6.241819 7.314380 7.305737 6.220614 4.922873 37 H 2.885524 4.216257 5.257751 5.294959 4.305860 38 H 1.085040 2.131932 3.387372 3.879639 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159208 1.085053 2.150211 41 H 3.399282 3.878489 3.397561 2.148042 1.084645 42 H 8.216028 9.371542 9.511936 8.529284 7.246439 43 H 7.686829 8.948886 9.347465 8.578667 7.255517 31 32 33 34 35 31 C 0.000000 32 H 15.225037 0.000000 33 H 12.881555 4.164418 0.000000 34 H 12.087346 4.931380 3.520851 0.000000 35 H 13.554315 5.497415 6.993171 4.270865 0.000000 36 H 8.622580 6.666579 5.411387 4.528512 5.886482 37 H 6.589150 10.675721 7.276249 7.072711 10.249199 38 H 4.579871 12.424199 9.263830 8.988680 11.694743 39 H 2.670969 14.551889 11.616667 11.170401 13.433132 40 H 2.673384 13.203141 11.407355 10.353094 11.270404 41 H 4.596806 10.787030 8.971694 7.918732 9.102352 42 H 10.835704 4.591917 3.832312 4.507443 6.122403 43 H 10.724705 5.156847 2.778267 4.416800 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541909 0.000000 38 H 6.591211 2.225682 0.000000 39 H 8.313825 4.664940 2.457231 0.000000 40 H 6.550941 6.319283 4.964623 4.307190 0.000000 41 H 4.121488 4.787342 4.304078 4.963376 2.483628 42 H 2.689307 7.018223 8.358159 10.286426 8.896179 43 H 3.390576 6.029854 7.604339 9.748234 9.141667 41 42 43 41 H 0.000000 42 H 6.546656 0.000000 43 H 6.783299 1.784518 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396538 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4998350805 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4550361633 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2899 1247. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3238 371. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 A.U. after 4 cycles NFock= 4 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 0.000000417 -0.000000095 -0.000000286 2 9 -0.000000568 0.000000220 0.000000274 3 9 -0.000000642 0.000000215 0.000000034 4 8 0.000000068 0.000000206 -0.000000202 5 1 0.000000001 0.000000108 -0.000000100 6 7 -0.000000412 0.000000822 -0.000000397 7 7 -0.000000573 0.000000731 -0.000000251 8 7 -0.000000316 0.000000619 -0.000000291 9 7 0.000000181 -0.000000125 0.000000038 10 7 0.000000785 -0.000001065 0.000000383 11 6 -0.000000588 0.000000833 -0.000000305 12 6 -0.000000235 0.000000673 -0.000000424 13 6 -0.000000209 0.000000471 -0.000000281 14 6 -0.000000107 0.000000231 -0.000000152 15 6 -0.000000431 0.000000339 -0.000000011 16 6 -0.000000417 0.000000182 0.000000062 17 6 -0.000000575 0.000000233 0.000000200 18 6 -0.000000687 0.000000358 0.000000430 19 6 -0.000000796 -0.000000226 0.000000292 20 6 -0.000000554 0.000000472 0.000000162 21 6 -0.000000055 0.000000107 -0.000000100 22 6 0.000000130 -0.000000087 -0.000000002 23 6 0.000000537 -0.000000265 -0.000000050 24 6 0.000000405 -0.000000376 0.000000068 25 6 0.000000500 -0.000000462 0.000000062 26 6 0.000000729 -0.000000569 0.000000032 27 6 0.000000816 -0.000000737 0.000000078 28 6 0.000000646 -0.000000771 0.000000229 29 6 0.000000411 -0.000000689 0.000000293 30 6 0.000000331 -0.000000519 0.000000235 31 6 0.000000726 -0.000000941 0.000000311 32 1 -0.000000767 0.000000927 -0.000000273 33 1 -0.000000054 0.000000613 -0.000000476 34 1 -0.000000235 0.000000190 -0.000000016 35 1 -0.000000910 0.000000156 0.000000467 36 1 -0.000000209 0.000000122 0.000000076 37 1 0.000000729 -0.000000372 -0.000000167 38 1 0.000000872 -0.000000555 -0.000000109 39 1 0.000000997 -0.000000811 0.000000040 40 1 0.000000281 -0.000000717 0.000000413 41 1 0.000000152 -0.000000439 0.000000259 42 1 -0.000000331 0.000000511 -0.000000187 43 1 -0.000000044 0.000000482 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001065 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000037 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 54 Trust test= 0.00D+00 RLast= 5.42D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00262 0.00561 0.00641 0.01094 Eigenvalues --- 0.01225 0.01389 0.01507 0.01579 0.01799 Eigenvalues --- 0.01834 0.01885 0.01951 0.02034 0.02062 Eigenvalues --- 0.02066 0.02109 0.02124 0.02130 0.02170 Eigenvalues --- 0.02172 0.02182 0.02196 0.02200 0.02303 Eigenvalues --- 0.02363 0.02396 0.02431 0.02461 0.02532 Eigenvalues --- 0.02579 0.03985 0.04642 0.05445 0.05526 Eigenvalues --- 0.05760 0.06429 0.06565 0.07327 0.07433 Eigenvalues --- 0.07958 0.08383 0.09235 0.12515 0.12835 Eigenvalues --- 0.15173 0.15457 0.15823 0.15870 0.15985 Eigenvalues --- 0.16000 0.16005 0.16008 0.16047 0.16179 Eigenvalues --- 0.16213 0.16504 0.19131 0.21153 0.22004 Eigenvalues --- 0.22736 0.23043 0.23357 0.23638 0.23869 Eigenvalues --- 0.23984 0.24619 0.24750 0.24799 0.24954 Eigenvalues --- 0.25095 0.25464 0.25837 0.25979 0.26078 Eigenvalues --- 0.27090 0.30153 0.32320 0.33950 0.34381 Eigenvalues --- 0.34463 0.34900 0.35065 0.35268 0.35301 Eigenvalues --- 0.35323 0.35384 0.35452 0.35554 0.35739 Eigenvalues --- 0.35960 0.36088 0.36541 0.37463 0.40090 Eigenvalues --- 0.40762 0.41429 0.41916 0.42170 0.42353 Eigenvalues --- 0.43369 0.44014 0.44811 0.44839 0.45426 Eigenvalues --- 0.45852 0.46453 0.46637 0.46976 0.48600 Eigenvalues --- 0.48961 0.51466 0.52212 0.52599 0.53030 Eigenvalues --- 0.53539 0.54126 0.54556 0.56559 0.57393 Eigenvalues --- 0.60026 0.67155 1.26195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.00548477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.37495509D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 0.00000 0.00000 0.00000 0.00000 3.36026 R2 3.19022 0.00000 0.00000 0.00000 0.00000 3.19022 R3 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R4 2.59229 -0.00000 0.00000 -0.00000 -0.00000 2.59229 R5 1.82725 0.00000 0.00000 0.00000 0.00000 1.82725 R6 2.66714 0.00000 0.00000 0.00000 0.00000 2.66714 R7 2.56903 -0.00000 0.00000 0.00000 0.00000 2.56903 R8 2.49446 -0.00000 0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 0.00000 0.00000 0.00000 0.00000 2.55396 R10 2.49478 -0.00000 0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 0.00000 0.00000 -0.00000 -0.00000 2.54482 R12 2.71851 -0.00000 0.00000 0.00000 0.00000 2.71851 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.53129 0.00000 0.00000 0.00000 0.00000 2.53129 R15 2.19747 0.00000 0.00000 0.00000 0.00000 2.19747 R16 2.04359 -0.00000 0.00000 -0.00000 -0.00000 2.04359 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92698 0.00000 0.00000 -0.00000 -0.00000 2.92698 R19 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95376 0.00000 0.00000 0.00000 0.00000 2.95376 R22 2.78763 0.00000 0.00000 0.00000 0.00000 2.78763 R23 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R24 2.63684 -0.00000 0.00000 0.00000 0.00000 2.63684 R25 2.62436 -0.00000 0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R27 2.64345 -0.00000 0.00000 0.00000 0.00000 2.64345 R28 2.61070 -0.00000 0.00000 -0.00000 -0.00000 2.61070 R29 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R30 2.58507 -0.00000 0.00000 -0.00000 -0.00000 2.58507 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R33 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R34 2.04501 0.00000 0.00000 0.00000 0.00000 2.04501 R35 2.77691 0.00000 0.00000 -0.00000 -0.00000 2.77691 R36 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R37 2.65089 0.00000 0.00000 -0.00000 -0.00000 2.65089 R38 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R39 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R40 2.64911 0.00000 0.00000 0.00000 0.00000 2.64911 R41 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.65033 -0.00000 0.00000 0.00000 0.00000 2.65033 R43 2.70204 0.00000 0.00000 0.00000 0.00000 2.70204 R44 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R45 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R46 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 A1 1.55103 0.00000 0.00000 0.00000 0.00000 1.55103 A2 1.90084 -0.00000 0.00000 -0.00000 -0.00000 1.90083 A3 1.78705 0.00000 0.00000 0.00000 0.00000 1.78705 A4 1.78447 -0.00000 0.00000 0.00000 0.00000 1.78447 A5 1.91671 0.00000 0.00000 -0.00000 -0.00000 1.91671 A6 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A7 2.24911 0.00000 0.00000 0.00000 0.00000 2.24911 A8 1.95611 0.00000 0.00000 -0.00000 -0.00000 1.95611 A9 2.01136 0.00000 0.00000 -0.00000 -0.00000 2.01136 A10 2.15077 0.00000 0.00000 -0.00000 -0.00000 2.15077 A11 2.12102 -0.00000 0.00000 0.00000 0.00000 2.12102 A12 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A13 2.21936 0.00000 0.00000 0.00000 0.00000 2.21936 A14 2.13876 0.00000 0.00000 -0.00000 -0.00000 2.13876 A15 1.93081 -0.00000 0.00000 0.00000 0.00000 1.93081 A16 1.88049 0.00000 0.00000 -0.00000 -0.00000 1.88049 A17 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.88931 0.00000 0.00000 -0.00000 -0.00000 1.88931 A20 1.91747 -0.00000 0.00000 -0.00000 -0.00000 1.91747 A21 1.82851 -0.00000 0.00000 -0.00000 -0.00000 1.82851 A22 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A23 1.96026 -0.00000 0.00000 -0.00000 -0.00000 1.96026 A24 1.90570 -0.00000 0.00000 0.00000 0.00000 1.90570 A25 1.94711 0.00000 0.00000 0.00000 0.00000 1.94711 A26 1.86949 -0.00000 0.00000 -0.00000 -0.00000 1.86949 A27 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A28 2.12375 -0.00000 0.00000 -0.00000 -0.00000 2.12375 A29 2.06941 -0.00000 0.00000 0.00000 0.00000 2.06941 A30 2.07560 -0.00000 0.00000 0.00000 0.00000 2.07560 A31 2.13280 0.00000 0.00000 -0.00000 -0.00000 2.13280 A32 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 A33 2.06716 0.00000 0.00000 0.00000 0.00000 2.06716 A34 2.09113 -0.00000 0.00000 0.00000 0.00000 2.09113 A35 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A36 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 A37 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A38 2.14658 0.00000 0.00000 0.00000 0.00000 2.14658 A39 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A40 2.05565 0.00000 0.00000 0.00000 0.00000 2.05565 A41 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A42 2.12842 -0.00000 0.00000 -0.00000 -0.00000 2.12842 A43 2.22259 0.00000 0.00000 0.00000 0.00000 2.22259 A44 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 -0.00000 0.00000 -0.00000 -0.00000 2.01299 A46 1.96756 -0.00000 0.00000 0.00000 0.00000 1.96756 A47 2.19511 -0.00000 0.00000 -0.00000 -0.00000 2.19511 A48 2.11912 0.00000 0.00000 0.00000 0.00000 2.11912 A49 1.95000 -0.00000 0.00000 -0.00000 -0.00000 1.95000 A50 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A51 2.23105 0.00000 0.00000 -0.00000 -0.00000 2.23104 A52 2.00000 -0.00000 0.00000 0.00000 0.00000 2.00000 A53 2.09664 -0.00000 0.00000 0.00000 0.00000 2.09664 A54 2.18645 0.00000 0.00000 -0.00000 -0.00000 2.18645 A55 2.12165 0.00000 0.00000 -0.00000 -0.00000 2.12165 A56 2.07935 -0.00000 0.00000 0.00000 0.00000 2.07935 A57 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A58 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A59 2.10718 0.00000 0.00000 -0.00000 -0.00000 2.10718 A60 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A61 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A64 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A65 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A66 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A67 2.08745 0.00000 0.00000 -0.00000 -0.00000 2.08745 A68 2.09291 -0.00000 0.00000 -0.00000 -0.00000 2.09291 A69 2.10282 -0.00000 0.00000 0.00000 0.00000 2.10282 A70 2.10506 0.00000 0.00000 -0.00000 -0.00000 2.10506 A71 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A72 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A73 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00726 -0.00000 0.00000 -0.00000 -0.00000 -0.00726 D2 3.07784 -0.00000 0.00000 -0.00000 -0.00000 3.07784 D3 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D4 3.12662 -0.00000 0.00000 -0.00000 -0.00000 3.12662 D5 -2.87951 -0.00000 0.00000 -0.00000 -0.00000 -2.87952 D6 -0.81658 -0.00000 0.00000 -0.00000 -0.00000 -0.81658 D7 1.28721 -0.00000 0.00000 -0.00000 -0.00000 1.28720 D8 0.00370 -0.00000 0.00000 0.00000 0.00000 0.00370 D9 3.13641 -0.00000 0.00000 -0.00000 -0.00000 3.13641 D10 -0.01131 0.00000 0.00000 -0.00000 -0.00000 -0.01131 D11 3.12981 0.00000 0.00000 -0.00000 -0.00000 3.12981 D12 -0.01206 -0.00000 0.00000 0.00000 0.00000 -0.01206 D13 -3.02690 -0.00000 0.00000 0.00000 0.00000 -3.02690 D14 0.00516 0.00000 0.00000 -0.00000 -0.00000 0.00516 D15 -3.12772 0.00000 0.00000 0.00000 0.00000 -3.12772 D16 0.01550 0.00000 0.00000 -0.00000 -0.00000 0.01550 D17 -3.12565 0.00000 0.00000 0.00000 0.00000 -3.12565 D18 3.01723 -0.00000 0.00000 -0.00000 -0.00000 3.01723 D19 -0.12391 -0.00000 0.00000 0.00000 0.00000 -0.12391 D20 1.75012 -0.00000 0.00000 0.00000 0.00000 1.75012 D21 -0.35969 0.00000 0.00000 0.00000 0.00000 -0.35969 D22 -2.44819 -0.00000 0.00000 0.00000 0.00000 -2.44819 D23 -1.23814 -0.00000 0.00000 0.00000 0.00000 -1.23814 D24 2.93524 0.00000 0.00000 0.00000 0.00000 2.93524 D25 0.84674 -0.00000 0.00000 0.00000 0.00000 0.84674 D26 0.01244 0.00000 0.00000 0.00000 0.00000 0.01244 D27 -3.07544 0.00000 0.00000 0.00000 0.00000 -3.07544 D28 -0.01246 0.00000 0.00000 -0.00000 -0.00000 -0.01246 D29 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D30 1.20773 0.00000 0.00000 0.00000 0.00000 1.20773 D31 -0.88738 -0.00000 0.00000 0.00000 0.00000 -0.88738 D32 -2.95035 -0.00000 0.00000 0.00000 0.00000 -2.95035 D33 -2.99444 0.00000 0.00000 0.00000 0.00000 -2.99444 D34 1.19364 -0.00000 0.00000 0.00000 0.00000 1.19364 D35 -0.86933 0.00000 0.00000 0.00000 0.00000 -0.86933 D36 -0.89402 0.00000 0.00000 0.00000 0.00000 -0.89401 D37 -2.98913 -0.00000 0.00000 0.00000 0.00000 -2.98913 D38 1.23109 -0.00000 0.00000 0.00000 0.00000 1.23109 D39 -0.08429 0.00000 0.00000 0.00000 0.00000 -0.08428 D40 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D41 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 D42 -1.10205 0.00000 0.00000 0.00000 0.00000 -1.10205 D43 -2.24009 0.00000 0.00000 0.00000 0.00000 -2.24009 D44 1.00894 0.00000 0.00000 0.00000 0.00000 1.00894 D45 0.13403 0.00000 0.00000 0.00000 0.00000 0.13404 D46 -3.00955 0.00000 0.00000 0.00000 0.00000 -3.00955 D47 -1.91297 0.00000 0.00000 0.00000 0.00000 -1.91297 D48 1.22663 0.00000 0.00000 0.00000 0.00000 1.22663 D49 2.28567 0.00000 0.00000 0.00000 0.00000 2.28567 D50 -0.85792 0.00000 0.00000 0.00000 0.00000 -0.85792 D51 -3.06400 0.00000 0.00000 -0.00000 -0.00000 -3.06400 D52 0.00990 -0.00000 0.00000 -0.00000 -0.00000 0.00990 D53 -0.02649 -0.00000 0.00000 0.00000 0.00000 -0.02649 D54 3.04741 -0.00000 0.00000 0.00000 0.00000 3.04741 D55 0.02297 0.00000 0.00000 0.00000 0.00000 0.02297 D56 3.11062 -0.00000 0.00000 0.00000 0.00000 3.11062 D57 -3.01212 0.00000 0.00000 0.00000 0.00000 -3.01212 D58 0.07553 -0.00000 0.00000 0.00000 0.00000 0.07553 D59 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D60 -0.05393 -0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.06111 0.00000 0.00000 -0.00000 -0.00000 0.06111 D62 -3.13018 0.00000 0.00000 -0.00000 -0.00000 -3.13018 D63 -3.10520 -0.00000 0.00000 0.00000 0.00000 -3.10520 D64 0.08696 -0.00000 0.00000 0.00000 0.00000 0.08696 D65 0.08676 0.00000 0.00000 0.00000 0.00000 0.08676 D66 -3.00426 0.00000 0.00000 0.00000 0.00000 -3.00426 D67 -0.03786 -0.00000 0.00000 -0.00000 -0.00000 -0.03786 D68 3.05071 -0.00000 0.00000 -0.00000 -0.00000 3.05071 D69 3.04352 -0.00000 0.00000 -0.00000 -0.00000 3.04352 D70 -0.04286 0.00000 0.00000 -0.00000 -0.00000 -0.04286 D71 0.06879 0.00000 0.00000 0.00000 0.00000 0.06879 D72 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D73 -3.07084 0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.00968 0.00000 0.00000 0.00000 0.00000 0.00968 D75 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D76 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D77 -3.11811 0.00000 0.00000 0.00001 0.00001 -3.11810 D78 0.00906 -0.00000 0.00000 0.00000 0.00000 0.00906 D79 -2.99519 0.00000 0.00000 0.00004 0.00004 -2.99515 D80 0.14408 0.00000 0.00000 0.00004 0.00004 0.14412 D81 0.16156 0.00000 0.00000 0.00005 0.00005 0.16161 D82 -2.98236 0.00000 0.00000 0.00005 0.00005 -2.98231 D83 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D84 0.01441 0.00000 0.00000 0.00000 0.00000 0.01442 D85 0.00471 -0.00000 0.00000 0.00000 0.00000 0.00471 D86 -3.12485 0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D88 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D89 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D90 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13911 D91 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D92 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13927 D93 3.12799 0.00000 0.00000 -0.00000 -0.00000 3.12799 D94 -0.00947 -0.00000 0.00000 -0.00000 -0.00000 -0.00947 D95 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D96 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D97 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D98 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D99 0.00179 -0.00000 0.00000 0.00000 0.00000 0.00179 D100 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D101 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D102 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D103 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D104 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D105 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D106 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 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=-2.208828D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183374 5.330482 7.762776 2 9 0 -0.085438 7.402330 1.271812 3 9 0 2.977824 10.137395 4.855357 4 8 0 2.686752 5.905088 5.076836 5 1 0 1.737208 5.731750 5.019503 6 7 0 4.841349 6.199037 1.554286 7 7 0 4.816784 8.211944 2.588408 8 7 0 4.679062 7.212148 3.487290 9 7 0 1.868456 7.711925 8.779726 10 7 0 -0.065144 9.160820 15.984447 11 6 0 4.913713 7.552482 1.448848 12 6 0 4.684523 6.024112 2.853224 13 6 0 4.398433 7.496473 4.869281 14 6 0 2.892469 7.298139 5.172279 15 6 0 2.048351 8.086320 4.118996 16 6 0 1.300381 7.382522 3.171702 17 6 0 0.629438 8.091647 2.183973 18 6 0 0.632479 9.490153 2.152833 19 6 0 1.408774 10.168296 3.072665 20 6 0 2.117875 9.476111 4.015727 21 6 0 2.532540 7.827718 6.501215 22 6 0 2.184415 7.103450 7.626807 23 6 0 1.763773 5.489007 9.390291 24 6 0 1.641518 6.834696 9.766253 25 6 0 1.279410 7.311334 11.108287 26 6 0 1.204785 6.437420 12.202043 27 6 0 0.858246 6.909006 13.459217 28 6 0 0.582612 8.272000 13.636562 29 6 0 0.658016 9.155937 12.550306 30 6 0 1.004914 8.673829 11.298221 31 6 0 0.225456 8.762347 14.931359 32 1 0 5.049362 8.067153 0.507474 33 1 0 4.572552 5.086234 3.376123 34 1 0 1.275532 6.299612 3.144245 35 1 0 -0.014662 9.994928 1.435347 36 1 0 2.538638 8.905148 6.626077 37 1 0 1.608850 4.611582 10.004472 38 1 0 1.427450 5.381977 12.084690 39 1 0 0.803275 6.231103 14.304460 40 1 0 0.443659 10.209808 12.694347 41 1 0 1.065978 9.347120 10.450044 42 1 0 4.693559 8.525388 5.062595 43 1 0 4.968456 6.820033 5.510595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181411 0.000000 3 F 5.673680 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808136 4.489773 4.579932 0.966936 0.000000 6 N 6.809152 5.079462 5.466302 4.139692 4.675658 7 N 6.481647 5.140105 3.496884 4.006357 4.641699 8 N 5.296122 5.257849 3.650053 2.864326 3.632322 9 N 2.608569 7.764169 4.744920 4.200674 4.251775 10 N 9.344689 14.817366 11.578860 11.711050 11.629144 11 C 7.228950 5.004538 4.694012 4.564599 5.114179 12 C 5.553428 5.210842 4.882668 2.991606 3.669456 13 C 4.239141 5.749412 2.998798 2.346366 3.196706 14 C 3.329439 4.908404 2.858164 1.411389 1.952317 15 C 4.570559 3.623169 2.369189 2.466330 2.540024 16 C 5.105732 2.351695 3.638384 2.781073 2.515995 17 C 6.415745 1.348422 4.103206 4.169201 3.851817 18 C 7.153992 2.377100 3.636373 5.061870 4.854258 19 C 6.782447 3.623024 2.375051 4.881072 4.856026 20 C 5.588461 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863567 2.870842 2.397736 2.687211 22 C 1.778174 6.754815 4.185123 2.861951 2.979864 23 C 1.688194 8.543423 6.606592 4.430677 4.377604 24 C 2.563238 8.686778 6.067160 4.893599 4.874144 25 C 3.991663 9.931129 7.068972 6.351105 6.306977 26 C 4.678679 11.048333 8.414705 7.297134 7.236734 27 C 6.057817 12.233836 9.430881 8.638032 8.566637 28 C 6.761385 12.413285 9.291194 9.126806 9.057575 29 C 6.315162 11.438194 8.096728 8.398603 8.342823 30 C 5.006607 10.165356 6.895281 7.014281 6.972401 31 C 8.185336 13.730605 10.535279 10.551470 10.474483 32 H 8.266962 5.233772 5.242257 5.579921 6.064889 33 H 5.001055 5.611533 5.499593 2.668182 3.340145 34 H 4.805645 2.564026 4.533683 2.425304 2.013009 35 H 8.162400 2.598715 4.546619 6.106134 5.838657 36 H 3.767829 6.149177 2.201537 3.379710 3.646069 37 H 2.423241 9.322995 7.676071 5.207362 5.110887 38 H 4.387825 11.103557 8.790956 7.139292 7.080618 39 H 6.746067 13.115315 10.453388 9.423524 9.345160 40 H 7.152260 11.774386 8.238750 9.032638 8.979393 41 H 4.960177 9.452401 5.964915 6.583756 6.558370 42 H 4.878465 6.202428 2.363316 3.300522 4.067712 43 H 3.879144 6.621796 3.923881 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958260 6.875687 6.013249 0.000000 10 N 15.526602 14.289418 13.508655 7.599087 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448606 12 C 1.320012 2.207765 1.346662 6.775129 14.311789 13 C 3.587297 2.426787 1.438573 4.662487 12.092994 14 C 4.253943 3.348793 2.457335 3.772731 11.363100 15 C 4.235612 3.165865 2.843215 4.679203 12.100015 16 C 4.068798 3.659680 3.397662 5.646339 13.007438 17 C 4.660330 4.208552 4.344147 6.721853 13.859244 18 C 5.376271 4.396812 4.831658 6.971761 13.853112 19 C 5.462880 3.959337 4.427811 6.230218 13.034630 20 C 4.920896 3.304462 3.458968 5.086280 12.170261 21 C 5.696955 4.547027 3.751030 2.376137 9.922541 22 C 6.689751 5.791683 4.834324 1.341377 8.896260 23 C 8.448585 7.937309 6.805406 2.307621 7.765955 24 C 8.836253 7.968725 6.985308 1.339503 6.854888 25 C 10.256878 9.268897 8.345482 2.435086 5.385663 26 C 11.254161 10.421969 9.413698 3.711748 4.830757 27 C 12.573645 11.642258 10.683158 4.854157 3.507151 28 C 12.977496 11.831886 10.995995 5.055288 2.592712 29 C 12.130786 10.836322 10.103731 4.215164 3.509461 30 C 10.760441 9.518642 8.754800 2.830862 4.831449 31 C 14.381345 13.180731 12.377578 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336798 33 H 2.151667 3.232678 2.131482 6.588272 14.038530 34 H 3.905526 4.062810 3.540398 5.839935 13.223265 35 H 6.164721 5.277448 5.829699 7.918216 14.573078 36 H 6.192622 4.687563 4.159285 2.551692 9.717209 37 H 9.185570 8.845984 7.659165 3.343580 7.697917 38 H 11.100076 10.472615 9.372181 4.067669 5.631661 39 H 13.374379 12.541845 11.532361 5.818087 3.487084 40 H 12.630396 11.191322 10.568562 4.857337 3.490561 41 H 10.163579 8.784218 8.129725 2.471395 5.651882 42 H 4.212123 2.497005 2.050950 4.739197 11.930460 43 H 4.006765 3.240308 2.081169 4.592678 11.854029 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512803 0.000000 14 C 4.244297 3.195718 1.548893 0.000000 15 C 3.952844 3.578307 2.536480 1.563065 0.000000 16 C 4.006655 3.660481 3.534498 2.558158 1.397196 17 C 4.380197 4.600686 4.665879 3.831571 2.399511 18 C 4.751751 5.378015 5.053341 4.362286 2.800221 19 C 4.665176 5.287054 4.393692 3.853250 2.416297 20 C 4.255107 4.455939 3.138226 2.584796 1.395355 21 C 5.592151 4.603462 2.500897 1.475152 2.444644 22 C 6.768891 5.495690 3.558131 2.562021 3.645448 23 C 8.789003 7.179858 5.604541 4.726366 5.883330 24 C 8.966700 7.596505 5.658521 4.783749 5.798585 25 C 10.323327 9.022073 6.977663 6.151287 7.074042 26 C 11.429379 9.983977 8.067861 7.280569 8.292534 27 C 12.692906 11.309753 9.309407 8.541828 9.489055 28 C 12.954402 11.754108 9.593078 8.827680 9.631559 29 C 11.996850 10.956937 8.703027 7.929658 8.611858 30 C 10.655810 9.585327 7.364334 6.556108 7.278407 31 C 14.325559 13.162923 10.966385 10.222353 10.985771 32 H 1.081421 3.132039 4.446880 5.196535 4.695692 33 H 3.148517 1.079619 2.840615 3.307776 3.990485 34 H 4.204808 3.432464 3.763075 2.779292 2.177088 35 H 5.500419 6.313485 6.124507 5.448738 3.885972 36 H 5.854433 5.209569 2.920537 2.195724 2.682595 37 H 9.631704 7.911722 6.517250 5.675857 6.848780 38 H 11.401151 9.810240 8.084550 7.321159 8.435121 39 H 13.561288 12.092880 10.175900 9.428681 10.427643 40 H 12.389674 11.504463 9.177913 8.429472 8.978913 41 H 9.952252 9.046984 6.758333 5.948882 6.529689 42 H 3.748891 3.337331 1.087721 2.182223 2.842585 43 H 4.127623 2.788499 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577998 4.725466 5.028156 4.300711 3.011112 22 C 4.550534 5.746210 6.170029 5.543926 4.321325 23 C 6.516976 7.745415 8.346844 7.869827 6.701367 24 C 6.626054 7.752109 8.126118 7.481389 6.346065 25 C 7.936932 8.981911 9.239369 8.529373 7.462820 26 C 9.080165 10.170015 10.518238 9.864410 8.779700 27 C 10.307893 11.339405 11.599467 10.899841 9.866924 28 C 10.527092 11.454104 11.548265 10.764498 9.816689 29 C 9.566391 10.420862 10.402875 9.561077 8.664452 30 C 8.233777 9.140538 9.189300 8.369965 7.410604 31 C 11.889025 12.771409 12.805706 12.000232 11.101429 32 H 4.649913 4.727259 4.923514 4.924315 4.783996 33 H 4.002728 5.099204 6.034495 5.994075 5.070065 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972955 4.902969 4.897508 3.936861 2.704989 37 H 7.379702 8.615700 9.295267 8.886340 7.732257 38 H 9.135626 10.295791 10.777331 10.204205 9.074512 39 H 11.203177 12.263688 12.582235 11.917271 10.868131 40 H 9.970370 10.723296 10.567738 9.670054 8.869033 41 H 7.542469 8.372257 8.309759 7.430852 6.521009 42 H 4.049108 4.999168 5.088209 4.177175 2.938360 43 H 4.386523 5.613420 6.099574 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550881 1.469476 0.000000 26 C 6.016253 4.726103 3.019587 2.506319 1.401997 27 C 7.215337 5.984441 4.403696 3.775847 2.422007 28 C 7.410316 6.328383 5.212582 4.262208 2.792952 29 C 6.470665 5.548282 4.965357 3.755847 2.422418 30 C 5.104980 4.163723 3.789348 2.476813 1.402789 31 C 8.789966 7.742476 6.616994 5.692046 4.222812 32 H 6.505125 7.734439 9.815619 9.942703 11.276570 33 H 4.630722 5.276427 6.649939 7.244436 8.693804 34 H 3.896720 4.643877 6.317322 6.653665 8.028049 35 H 6.070260 7.178493 9.313823 9.062781 10.121367 36 H 1.084658 2.091184 4.462210 3.866821 4.920987 37 H 4.844537 3.491986 1.082171 2.236079 2.935234 38 H 6.195003 4.838303 2.717417 2.744333 2.167417 39 H 8.150471 6.874561 5.061850 4.654278 3.407217 40 H 6.956484 6.193517 5.911468 4.626011 3.408111 41 H 4.478017 3.775661 4.061407 2.666663 2.150177 42 H 2.688191 3.859132 6.044188 5.856431 7.048456 43 H 2.816104 3.508499 5.205157 5.401792 6.721948 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793925 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417718 13.662152 13.869635 12.864648 11.539750 33 H 9.542768 10.898962 11.460600 10.772730 9.399922 34 H 9.059123 10.341380 10.698560 9.849564 8.496910 35 H 11.404589 12.444209 12.336729 11.166858 10.003056 36 H 6.241814 7.314377 7.305739 6.220621 4.922880 37 H 2.885528 4.216258 5.257747 5.294952 4.305854 38 H 1.085040 2.131933 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413533 2.159208 1.085053 2.150211 41 H 3.399283 3.878489 3.397562 2.148042 1.084645 42 H 8.216012 9.371530 9.511940 8.529303 7.246459 43 H 7.686812 8.948874 9.347469 8.578687 7.255539 31 32 33 34 35 31 C 0.000000 32 H 15.225039 0.000000 33 H 12.881558 4.164418 0.000000 34 H 12.087340 4.931384 3.520852 0.000000 35 H 13.554308 5.497418 6.993170 4.270866 0.000000 36 H 8.622582 6.666578 5.411388 4.528510 5.886479 37 H 6.589146 10.675723 7.276251 7.072713 10.249200 38 H 4.579871 12.424183 9.263815 8.988698 11.694764 39 H 2.670969 14.551878 11.616658 11.170413 13.433149 40 H 2.673383 13.203156 11.407370 10.353072 11.270373 41 H 4.596806 10.787046 8.971710 7.918707 9.102318 42 H 10.835709 4.591917 3.832312 4.507444 6.122404 43 H 10.724711 5.156847 2.778267 4.416801 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591201 2.225696 0.000000 39 H 8.313818 4.664944 2.457232 0.000000 40 H 6.550953 6.319275 4.964623 4.307190 0.000000 41 H 4.121503 4.787333 4.304078 4.963376 2.483628 42 H 2.689308 7.018222 8.358128 10.286405 8.896210 43 H 3.390578 6.029853 7.604304 9.748212 9.141699 41 42 43 41 H 0.000000 42 H 6.546693 0.000000 43 H 6.783337 1.784518 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396537 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4997593244 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4549603943 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= -0.000038 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2055 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2797 1286. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000433 -0.000000095 -0.000000343 2 9 -0.000000612 0.000000173 0.000000216 3 9 -0.000000473 0.000000350 0.000000215 4 8 0.000000028 0.000000322 -0.000000200 5 1 0.000000034 0.000000078 -0.000000102 6 7 -0.000000414 0.000000788 -0.000000426 7 7 -0.000000597 0.000000690 -0.000000224 8 7 -0.000000300 0.000000675 -0.000000349 9 7 0.000000214 -0.000000195 -0.000000062 10 7 0.000000806 -0.000001088 0.000000322 11 6 -0.000000570 0.000000847 -0.000000261 12 6 -0.000000239 0.000000686 -0.000000387 13 6 -0.000000215 0.000000475 -0.000000247 14 6 -0.000000155 0.000000210 -0.000000160 15 6 -0.000000473 0.000000228 -0.000000075 16 6 -0.000000341 0.000000252 0.000000131 17 6 -0.000000479 0.000000320 0.000000336 18 6 -0.000000723 0.000000259 0.000000394 19 6 -0.000000840 -0.000000047 0.000000201 20 6 -0.000000714 0.000000161 0.000000087 21 6 -0.000000058 0.000000092 -0.000000025 22 6 0.000000108 0.000000002 0.000000067 23 6 0.000000540 -0.000000361 -0.000000034 24 6 0.000000426 -0.000000175 -0.000000085 25 6 0.000000481 -0.000000474 0.000000129 26 6 0.000000727 -0.000000585 0.000000030 27 6 0.000000815 -0.000000818 0.000000055 28 6 0.000000666 -0.000000798 0.000000169 29 6 0.000000431 -0.000000634 0.000000243 30 6 0.000000346 -0.000000498 0.000000186 31 6 0.000000667 -0.000000857 0.000000526 32 1 -0.000000767 0.000000927 -0.000000283 33 1 -0.000000047 0.000000618 -0.000000487 34 1 -0.000000234 0.000000231 -0.000000017 35 1 -0.000000907 0.000000154 0.000000462 36 1 -0.000000207 0.000000056 0.000000085 37 1 0.000000731 -0.000000403 -0.000000158 38 1 0.000000850 -0.000000560 -0.000000110 39 1 0.000000974 -0.000000818 0.000000054 40 1 0.000000295 -0.000000701 0.000000427 41 1 0.000000173 -0.000000453 0.000000274 42 1 -0.000000332 0.000000481 -0.000000196 43 1 -0.000000045 0.000000489 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001088 RMS 0.000000454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000043 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 55 DE= -1.36D-12 DEPred=-2.21D-12 R= 6.18D-01 Trust test= 6.18D-01 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00284 0.00561 0.00637 0.01080 Eigenvalues --- 0.01231 0.01399 0.01547 0.01581 0.01799 Eigenvalues --- 0.01835 0.01903 0.01968 0.02037 0.02052 Eigenvalues --- 0.02063 0.02078 0.02124 0.02130 0.02170 Eigenvalues --- 0.02172 0.02183 0.02196 0.02200 0.02305 Eigenvalues --- 0.02372 0.02405 0.02437 0.02470 0.02542 Eigenvalues --- 0.02592 0.03988 0.04653 0.05419 0.05516 Eigenvalues --- 0.05744 0.06494 0.06568 0.07166 0.07343 Eigenvalues --- 0.07991 0.08383 0.09277 0.12487 0.12749 Eigenvalues --- 0.14951 0.15598 0.15802 0.15871 0.15979 Eigenvalues --- 0.15997 0.16004 0.16008 0.16050 0.16179 Eigenvalues --- 0.16210 0.16527 0.19023 0.21009 0.22006 Eigenvalues --- 0.22727 0.23042 0.23374 0.23647 0.23875 Eigenvalues --- 0.23980 0.24674 0.24704 0.24811 0.24967 Eigenvalues --- 0.25094 0.25432 0.25809 0.25935 0.26049 Eigenvalues --- 0.27132 0.30100 0.32088 0.33940 0.34387 Eigenvalues --- 0.34461 0.34901 0.35030 0.35260 0.35301 Eigenvalues --- 0.35321 0.35383 0.35436 0.35557 0.35744 Eigenvalues --- 0.35967 0.36081 0.36663 0.38083 0.39647 Eigenvalues --- 0.40982 0.41419 0.41853 0.41972 0.42334 Eigenvalues --- 0.43246 0.44028 0.44844 0.44963 0.45408 Eigenvalues --- 0.45857 0.46473 0.46675 0.46992 0.48644 Eigenvalues --- 0.48998 0.51440 0.52180 0.52559 0.52955 Eigenvalues --- 0.53535 0.54123 0.54532 0.56561 0.57032 Eigenvalues --- 0.60047 0.67230 1.26202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.09367788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14869 0.85131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 0.00000 -0.00000 0.00000 -0.00000 3.36026 R2 3.19022 0.00000 -0.00000 0.00000 -0.00000 3.19022 R3 2.54815 0.00000 0.00000 -0.00000 0.00000 2.54815 R4 2.59229 0.00000 0.00000 -0.00000 -0.00000 2.59229 R5 1.82725 0.00000 -0.00000 0.00000 0.00000 1.82725 R6 2.66714 -0.00000 -0.00000 0.00000 -0.00000 2.66714 R7 2.56903 0.00000 -0.00000 -0.00000 -0.00000 2.56903 R8 2.49446 -0.00000 0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 -0.00000 -0.00000 0.00000 -0.00000 2.55396 R10 2.49478 -0.00000 0.00000 -0.00000 0.00000 2.49478 R11 2.54482 0.00000 0.00000 0.00000 0.00000 2.54482 R12 2.71851 -0.00000 -0.00000 -0.00000 -0.00000 2.71851 R13 2.53484 -0.00000 -0.00000 -0.00000 -0.00000 2.53484 R14 2.53129 0.00000 -0.00000 0.00000 0.00000 2.53129 R15 2.19747 -0.00000 -0.00000 -0.00000 -0.00000 2.19747 R16 2.04359 0.00000 0.00000 -0.00000 0.00000 2.04359 R17 2.04018 -0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92698 0.00000 0.00000 -0.00000 0.00000 2.92698 R19 2.05549 -0.00000 -0.00000 0.00000 0.00000 2.05549 R20 2.06472 0.00000 -0.00000 0.00000 -0.00000 2.06472 R21 2.95376 -0.00000 -0.00000 0.00000 0.00000 2.95376 R22 2.78763 0.00000 -0.00000 0.00000 -0.00000 2.78763 R23 2.64032 -0.00000 -0.00000 0.00000 -0.00000 2.64032 R24 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R25 2.62436 -0.00000 0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 -0.00000 -0.00000 0.00000 -0.00000 2.04760 R27 2.64345 -0.00000 -0.00000 -0.00000 -0.00000 2.64345 R28 2.61070 -0.00000 0.00000 -0.00000 -0.00000 2.61070 R29 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R30 2.58507 -0.00000 0.00000 -0.00000 0.00000 2.58507 R31 2.61351 -0.00000 -0.00000 0.00000 0.00000 2.61351 R32 2.04971 -0.00000 -0.00000 0.00000 -0.00000 2.04971 R33 2.65045 0.00000 0.00000 -0.00000 0.00000 2.65045 R34 2.04501 0.00000 -0.00000 0.00000 -0.00000 2.04501 R35 2.77691 0.00000 0.00000 0.00000 0.00000 2.77691 R36 2.64939 0.00000 0.00000 0.00000 0.00000 2.64939 R37 2.65089 0.00000 0.00000 0.00000 0.00000 2.65089 R38 2.62051 0.00000 -0.00000 -0.00000 -0.00000 2.62051 R39 2.05043 0.00000 -0.00000 0.00000 -0.00000 2.05043 R40 2.64911 0.00000 -0.00000 0.00000 0.00000 2.64911 R41 2.05017 0.00000 -0.00000 0.00000 0.00000 2.05017 R42 2.65033 0.00000 -0.00000 0.00000 -0.00000 2.65033 R43 2.70204 0.00000 -0.00000 0.00000 0.00000 2.70204 R44 2.61881 0.00000 -0.00000 -0.00000 -0.00000 2.61881 R45 2.05045 0.00000 -0.00000 0.00000 0.00000 2.05045 R46 2.04968 -0.00000 -0.00000 0.00000 -0.00000 2.04968 A1 1.55103 -0.00000 -0.00000 0.00000 0.00000 1.55103 A2 1.90083 0.00000 0.00000 -0.00000 0.00000 1.90083 A3 1.78705 -0.00000 -0.00000 0.00000 0.00000 1.78705 A4 1.78447 -0.00000 -0.00000 0.00000 -0.00000 1.78447 A5 1.91671 0.00000 0.00000 -0.00000 0.00000 1.91671 A6 2.10902 -0.00000 0.00000 -0.00000 0.00000 2.10902 A7 2.24911 -0.00000 -0.00000 0.00000 -0.00000 2.24911 A8 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A9 2.01136 0.00000 0.00000 -0.00000 0.00000 2.01136 A10 2.15077 -0.00000 0.00000 0.00000 0.00000 2.15077 A11 2.12102 -0.00000 -0.00000 0.00000 -0.00000 2.12102 A12 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A13 2.21936 -0.00000 -0.00000 -0.00000 -0.00000 2.21936 A14 2.13876 0.00000 0.00000 0.00000 0.00000 2.13876 A15 1.93081 0.00000 -0.00000 0.00000 0.00000 1.93081 A16 1.88049 -0.00000 0.00000 0.00000 0.00000 1.88049 A17 1.91743 -0.00000 -0.00000 -0.00000 -0.00000 1.91743 A18 1.92854 -0.00000 -0.00000 0.00000 -0.00000 1.92854 A19 1.88931 0.00000 0.00000 -0.00000 -0.00000 1.88931 A20 1.91747 0.00000 0.00000 -0.00000 0.00000 1.91747 A21 1.82851 0.00000 0.00000 -0.00000 0.00000 1.82851 A22 1.95349 -0.00000 -0.00000 -0.00000 -0.00000 1.95349 A23 1.96026 0.00000 0.00000 0.00000 0.00000 1.96026 A24 1.90570 0.00000 -0.00000 0.00000 -0.00000 1.90570 A25 1.94711 -0.00000 -0.00000 0.00000 -0.00000 1.94711 A26 1.86949 0.00000 0.00000 -0.00000 0.00000 1.86949 A27 2.08515 -0.00000 -0.00000 -0.00000 -0.00000 2.08515 A28 2.12375 0.00000 0.00000 -0.00000 0.00000 2.12375 A29 2.06941 0.00000 -0.00000 0.00000 0.00000 2.06941 A30 2.07560 -0.00000 -0.00000 0.00000 -0.00000 2.07560 A31 2.13280 0.00000 0.00000 -0.00000 0.00000 2.13280 A32 2.07284 0.00000 -0.00000 0.00000 -0.00000 2.07284 A33 2.06716 -0.00000 -0.00000 0.00000 -0.00000 2.06716 A34 2.09113 -0.00000 -0.00000 -0.00000 -0.00000 2.09113 A35 2.12384 0.00000 0.00000 -0.00000 0.00000 2.12384 A36 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 A37 2.06723 0.00000 -0.00000 0.00000 0.00000 2.06723 A38 2.14658 0.00000 -0.00000 0.00000 -0.00000 2.14658 A39 2.09659 0.00000 -0.00000 0.00000 0.00000 2.09660 A40 2.05565 0.00000 -0.00000 0.00000 0.00000 2.05565 A41 2.09785 0.00000 -0.00000 0.00000 0.00000 2.09785 A42 2.12842 -0.00000 0.00000 -0.00000 -0.00000 2.12842 A43 2.22259 0.00000 -0.00000 0.00000 0.00000 2.22259 A44 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 -0.00000 0.00000 -0.00000 -0.00000 2.01299 A46 1.96756 0.00000 -0.00000 -0.00000 -0.00000 1.96756 A47 2.19511 -0.00000 0.00000 -0.00000 0.00000 2.19511 A48 2.11912 -0.00000 -0.00000 0.00000 0.00000 2.11912 A49 1.95000 -0.00000 0.00000 -0.00000 0.00000 1.95000 A50 2.10202 0.00000 -0.00000 0.00000 -0.00000 2.10202 A51 2.23104 0.00000 0.00000 0.00000 0.00000 2.23105 A52 2.00000 0.00000 -0.00000 0.00000 -0.00000 2.00000 A53 2.09664 0.00000 -0.00000 -0.00000 -0.00000 2.09664 A54 2.18645 -0.00000 0.00000 0.00000 0.00000 2.18645 A55 2.12165 0.00000 0.00000 0.00000 0.00000 2.12165 A56 2.07935 -0.00000 -0.00000 -0.00000 -0.00000 2.07935 A57 2.08218 0.00000 -0.00000 -0.00000 -0.00000 2.08218 A58 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A59 2.10718 0.00000 0.00000 -0.00000 0.00000 2.10718 A60 2.07160 -0.00000 -0.00000 0.00000 -0.00000 2.07160 A61 2.08803 -0.00000 0.00000 0.00000 0.00000 2.08803 A62 2.10190 0.00000 -0.00000 0.00000 -0.00000 2.10190 A63 2.09325 -0.00000 -0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A65 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A66 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A67 2.08745 -0.00000 0.00000 0.00000 0.00000 2.08745 A68 2.09291 -0.00000 0.00000 -0.00000 0.00000 2.09291 A69 2.10282 0.00000 -0.00000 0.00000 -0.00000 2.10282 A70 2.10506 0.00000 0.00000 0.00000 0.00000 2.10506 A71 2.07833 -0.00000 -0.00000 -0.00000 -0.00000 2.07833 A72 2.09979 0.00000 -0.00000 0.00000 -0.00000 2.09979 A73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D1 -0.00726 0.00000 0.00000 -0.00000 0.00000 -0.00726 D2 3.07784 0.00000 0.00000 0.00000 0.00000 3.07784 D3 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D4 3.12662 -0.00000 0.00000 -0.00000 0.00000 3.12662 D5 -2.87952 -0.00000 0.00000 -0.00000 0.00000 -2.87952 D6 -0.81658 0.00000 0.00000 -0.00000 0.00000 -0.81658 D7 1.28720 0.00000 0.00000 -0.00000 0.00000 1.28720 D8 0.00370 -0.00000 -0.00000 -0.00000 -0.00000 0.00370 D9 3.13641 0.00000 0.00000 -0.00000 -0.00000 3.13641 D10 -0.01131 0.00000 0.00000 0.00000 0.00000 -0.01131 D11 3.12981 0.00000 0.00000 0.00000 0.00000 3.12981 D12 -0.01206 -0.00000 -0.00000 -0.00000 -0.00000 -0.01206 D13 -3.02690 -0.00000 -0.00000 0.00000 0.00000 -3.02690 D14 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D15 -3.12772 0.00000 -0.00000 0.00000 0.00000 -3.12772 D16 0.01550 0.00000 0.00000 0.00000 0.00000 0.01550 D17 -3.12565 -0.00000 -0.00000 0.00000 -0.00000 -3.12565 D18 3.01723 0.00000 0.00000 -0.00000 -0.00000 3.01723 D19 -0.12391 -0.00000 -0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 -0.00000 -0.00000 -0.00000 -0.00000 1.75012 D21 -0.35969 -0.00000 -0.00000 -0.00000 -0.00000 -0.35969 D22 -2.44819 0.00000 -0.00000 -0.00000 -0.00000 -2.44819 D23 -1.23814 -0.00000 -0.00000 -0.00000 -0.00000 -1.23814 D24 2.93524 -0.00000 -0.00000 -0.00000 -0.00000 2.93524 D25 0.84674 0.00000 -0.00000 -0.00000 -0.00000 0.84674 D26 0.01244 -0.00000 -0.00000 -0.00000 -0.00000 0.01244 D27 -3.07544 -0.00000 -0.00000 -0.00000 -0.00000 -3.07544 D28 -0.01246 0.00000 0.00000 0.00000 0.00000 -0.01246 D29 -3.14044 0.00000 -0.00000 0.00000 -0.00000 -3.14044 D30 1.20773 -0.00000 -0.00000 0.00000 -0.00000 1.20773 D31 -0.88738 0.00000 -0.00000 0.00000 -0.00000 -0.88738 D32 -2.95035 -0.00000 -0.00000 0.00000 -0.00000 -2.95035 D33 -2.99444 -0.00000 -0.00000 0.00000 -0.00000 -2.99444 D34 1.19364 0.00000 -0.00000 0.00000 -0.00000 1.19364 D35 -0.86933 -0.00000 -0.00000 0.00000 -0.00000 -0.86933 D36 -0.89401 -0.00000 -0.00000 0.00000 -0.00000 -0.89401 D37 -2.98913 0.00000 -0.00000 0.00000 -0.00000 -2.98913 D38 1.23109 -0.00000 -0.00000 0.00000 -0.00000 1.23109 D39 -0.08428 -0.00000 -0.00000 0.00000 -0.00000 -0.08428 D40 -3.11844 -0.00000 -0.00000 0.00000 -0.00000 -3.11844 D41 1.93211 0.00000 -0.00000 0.00000 -0.00000 1.93211 D42 -1.10205 0.00000 -0.00000 0.00000 -0.00000 -1.10205 D43 -2.24009 -0.00000 -0.00000 0.00000 -0.00000 -2.24009 D44 1.00894 -0.00000 -0.00000 0.00000 -0.00000 1.00894 D45 0.13404 -0.00000 -0.00000 -0.00000 -0.00000 0.13403 D46 -3.00955 -0.00000 -0.00000 0.00000 -0.00000 -3.00955 D47 -1.91297 -0.00000 -0.00000 -0.00000 -0.00000 -1.91297 D48 1.22663 -0.00000 -0.00000 -0.00000 -0.00000 1.22663 D49 2.28567 -0.00000 -0.00000 -0.00000 -0.00000 2.28566 D50 -0.85792 -0.00000 -0.00000 -0.00000 -0.00000 -0.85792 D51 -3.06400 -0.00000 0.00000 -0.00000 0.00000 -3.06400 D52 0.00990 -0.00000 0.00000 -0.00000 -0.00000 0.00990 D53 -0.02649 0.00000 -0.00000 0.00000 0.00000 -0.02649 D54 3.04741 -0.00000 -0.00000 -0.00000 -0.00000 3.04741 D55 0.02297 0.00000 -0.00000 0.00000 -0.00000 0.02297 D56 3.11062 -0.00000 -0.00000 0.00000 -0.00000 3.11062 D57 -3.01212 0.00000 -0.00000 0.00000 0.00000 -3.01212 D58 0.07553 -0.00000 -0.00000 0.00000 -0.00000 0.07553 D59 3.13736 0.00000 -0.00000 -0.00000 -0.00000 3.13736 D60 -0.05393 -0.00000 0.00000 -0.00000 0.00000 -0.05393 D61 0.06111 0.00000 0.00000 0.00000 0.00000 0.06111 D62 -3.13018 0.00000 0.00000 -0.00000 0.00000 -3.13018 D63 -3.10520 -0.00000 -0.00000 0.00000 0.00000 -3.10520 D64 0.08696 -0.00000 -0.00000 0.00000 -0.00000 0.08696 D65 0.08676 -0.00000 -0.00000 0.00000 -0.00000 0.08676 D66 -3.00426 0.00000 -0.00000 0.00000 -0.00000 -3.00426 D67 -0.03786 -0.00000 0.00000 -0.00000 0.00000 -0.03786 D68 3.05071 -0.00000 0.00000 -0.00000 0.00000 3.05071 D69 3.04352 -0.00000 0.00000 -0.00000 -0.00000 3.04351 D70 -0.04286 0.00000 0.00000 0.00000 0.00000 -0.04286 D71 0.06879 -0.00000 -0.00000 0.00000 -0.00000 0.06879 D72 -3.13387 -0.00000 -0.00000 0.00000 0.00000 -3.13387 D73 -3.07084 -0.00000 -0.00000 0.00000 -0.00000 -3.07084 D74 0.00968 -0.00000 -0.00000 0.00000 0.00000 0.00968 D75 0.00682 0.00000 -0.00000 -0.00000 -0.00000 0.00682 D76 3.13399 0.00000 0.00000 -0.00000 0.00000 3.13399 D77 -3.11810 -0.00000 -0.00000 0.00000 -0.00000 -3.11811 D78 0.00906 -0.00000 -0.00000 -0.00000 -0.00000 0.00906 D79 -2.99515 -0.00000 -0.00004 -0.00000 -0.00004 -2.99519 D80 0.14412 -0.00000 -0.00004 -0.00000 -0.00004 0.14408 D81 0.16161 -0.00000 -0.00004 0.00000 -0.00004 0.16157 D82 -2.98231 -0.00000 -0.00004 0.00000 -0.00004 -2.98235 D83 -3.13921 0.00000 -0.00000 0.00000 -0.00000 -3.13921 D84 0.01442 -0.00000 -0.00000 0.00000 -0.00000 0.01441 D85 0.00471 0.00000 -0.00000 0.00000 -0.00000 0.00471 D86 -3.12485 -0.00000 -0.00000 0.00000 -0.00000 -3.12485 D87 3.13948 0.00000 0.00000 -0.00000 0.00000 3.13948 D88 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D89 -0.00438 0.00000 0.00000 -0.00000 0.00000 -0.00438 D90 3.13911 -0.00000 0.00000 -0.00000 0.00000 3.13911 D91 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D92 -3.13927 -0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D93 3.12799 -0.00000 0.00000 0.00000 0.00000 3.12799 D94 -0.00947 0.00000 0.00000 -0.00000 0.00000 -0.00947 D95 -0.00147 0.00000 0.00000 -0.00000 0.00000 -0.00147 D96 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D97 3.13602 0.00000 0.00000 -0.00000 0.00000 3.13602 D98 -0.00367 0.00000 0.00000 -0.00000 0.00000 -0.00367 D99 0.00179 0.00000 -0.00000 0.00000 -0.00000 0.00179 D100 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D101 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D102 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D103 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D104 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D105 -3.13887 -0.00000 -0.00000 0.00000 -0.00000 -3.13887 D106 0.00080 0.00000 -0.00000 0.00000 -0.00000 0.00080 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=-1.362402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183383 5.330482 7.762777 2 9 0 -0.085437 7.402310 1.271813 3 9 0 2.977808 10.137397 4.855355 4 8 0 2.686762 5.905089 5.076838 5 1 0 1.737219 5.731745 5.019504 6 7 0 4.841356 6.199046 1.554288 7 7 0 4.816778 8.211954 2.588406 8 7 0 4.679064 7.212159 3.487290 9 7 0 1.868455 7.711924 8.779726 10 7 0 -0.065139 9.160823 15.984448 11 6 0 4.913711 7.552491 1.448847 12 6 0 4.684533 6.024122 2.853226 13 6 0 4.398433 7.496484 4.869280 14 6 0 2.892471 7.298140 5.172279 15 6 0 2.048348 8.086316 4.118996 16 6 0 1.300382 7.382512 3.171703 17 6 0 0.629434 8.091632 2.183974 18 6 0 0.632466 9.490138 2.152831 19 6 0 1.408757 10.168286 3.072663 20 6 0 2.117862 9.476107 4.015726 21 6 0 2.532540 7.827719 6.501215 22 6 0 2.184417 7.103450 7.626808 23 6 0 1.763779 5.489006 9.390291 24 6 0 1.641519 6.834695 9.766253 25 6 0 1.279410 7.311333 11.108287 26 6 0 1.204743 6.437412 12.202035 27 6 0 0.858204 6.908999 13.459209 28 6 0 0.582614 8.272001 13.636562 29 6 0 0.658059 9.155945 12.550314 30 6 0 1.004956 8.673835 11.298230 31 6 0 0.225460 8.762350 14.931359 32 1 0 5.049356 8.067163 0.507473 33 1 0 4.572569 5.086243 3.376126 34 1 0 1.275540 6.299602 3.144246 35 1 0 -0.014678 9.994909 1.435345 36 1 0 2.538632 8.905149 6.626076 37 1 0 1.608862 4.611581 10.004473 38 1 0 1.427372 5.381962 12.084676 39 1 0 0.803201 6.231091 14.304446 40 1 0 0.443735 10.209821 12.694361 41 1 0 1.066051 9.347131 10.450058 42 1 0 4.693553 8.525400 5.062594 43 1 0 4.968460 6.820048 5.510595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181408 0.000000 3 F 5.673680 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808134 4.489772 4.579932 0.966937 0.000000 6 N 6.809153 5.079462 5.466303 4.139692 4.675657 7 N 6.481648 5.140103 3.496884 4.006356 4.641697 8 N 5.296123 5.257848 3.650054 2.864326 3.632321 9 N 2.608569 7.764168 4.744920 4.200674 4.251776 10 N 9.344690 14.817368 11.578857 11.711051 11.629147 11 C 7.228951 5.004536 4.694013 4.564598 5.114178 12 C 5.553430 5.210842 4.882669 2.991606 3.669455 13 C 4.239143 5.749411 2.998799 2.346366 3.196706 14 C 3.329439 4.908404 2.858164 1.411389 1.952317 15 C 4.570557 3.623169 2.369189 2.466330 2.540024 16 C 5.105730 2.351695 3.638384 2.781073 2.515994 17 C 6.415742 1.348422 4.103205 4.169200 3.851816 18 C 7.153990 2.377100 3.636373 5.061869 4.854257 19 C 6.782445 3.623024 2.375051 4.881072 4.856025 20 C 5.588460 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863567 2.870842 2.397736 2.687212 22 C 1.778174 6.754814 4.185123 2.861951 2.979864 23 C 1.688194 8.543420 6.606592 4.430677 4.377603 24 C 2.563238 8.686776 6.067160 4.893599 4.874144 25 C 3.991663 9.931128 7.068971 6.351105 6.306977 26 C 4.678679 11.048318 8.414710 7.297135 7.236728 27 C 6.057817 12.233823 9.430884 8.638032 8.566634 28 C 6.761387 12.413286 9.291192 9.126806 9.057577 29 C 6.315163 11.438208 8.096720 8.398603 8.342831 30 C 5.006608 10.165371 6.895273 7.014281 6.972410 31 C 8.185337 13.730607 10.535276 10.551471 10.474486 32 H 8.266962 5.233770 5.242258 5.579920 6.064887 33 H 5.001057 5.611534 5.499594 2.668183 3.340146 34 H 4.805643 2.564026 4.533683 2.425304 2.013009 35 H 8.162398 2.598715 4.546619 6.106134 5.838656 36 H 3.767829 6.149179 2.201537 3.379710 3.646070 37 H 2.423240 9.322991 7.676071 5.207361 5.110886 38 H 4.387825 11.103531 8.790966 7.139294 7.080607 39 H 6.746068 13.115294 10.453394 9.423525 9.345152 40 H 7.152262 11.774411 8.238737 9.032638 8.979404 41 H 4.960179 9.452430 5.964900 6.583757 6.558384 42 H 4.878468 6.202427 2.363316 3.300522 4.067712 43 H 3.879148 6.621796 3.923881 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958260 6.875687 6.013249 0.000000 10 N 15.526601 14.289415 13.508653 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448604 12 C 1.320012 2.207765 1.346662 6.775129 14.311788 13 C 3.587297 2.426787 1.438573 4.662488 12.092992 14 C 4.253943 3.348793 2.457335 3.772731 11.363099 15 C 4.235612 3.165864 2.843215 4.679203 12.100014 16 C 4.068799 3.659679 3.397662 5.646339 13.007439 17 C 4.660330 4.208550 4.344147 6.721852 13.859246 18 C 5.376271 4.396811 4.831658 6.971760 13.853112 19 C 5.462881 3.959336 4.427811 6.230217 13.034629 20 C 4.920897 3.304462 3.458968 5.086280 12.170259 21 C 5.696955 4.547027 3.751030 2.376137 9.922540 22 C 6.689751 5.791683 4.834324 1.341377 8.896260 23 C 8.448585 7.937310 6.805407 2.307621 7.765957 24 C 8.836254 7.968726 6.985309 1.339503 6.854889 25 C 10.256878 9.268897 8.345483 2.435086 5.385663 26 C 11.254168 10.421979 9.413709 3.711750 4.830757 27 C 12.573650 11.642265 10.683166 4.854159 3.507151 28 C 12.977495 11.831885 10.995995 5.055288 2.592712 29 C 12.130780 10.836312 10.103722 4.215162 3.509461 30 C 10.760435 9.518631 8.754790 2.830859 4.831449 31 C 14.381344 13.180729 12.377577 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336796 33 H 2.151667 3.232678 2.131482 6.588272 14.038530 34 H 3.905525 4.062808 3.540397 5.839934 13.223267 35 H 6.164721 5.277446 5.829699 7.918215 14.573079 36 H 6.192622 4.687563 4.159284 2.551692 9.717207 37 H 9.185570 8.845985 7.659165 3.343580 7.697922 38 H 11.100090 10.472634 9.372202 4.067674 5.631661 39 H 13.374388 12.541858 11.532375 5.818089 3.487084 40 H 12.630385 11.191305 10.568546 4.857333 3.490561 41 H 10.163567 8.784199 8.129705 2.471389 5.651882 42 H 4.212123 2.497005 2.050950 4.739198 11.930457 43 H 4.006765 3.240308 2.081169 4.592679 11.854027 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195719 1.548893 0.000000 15 C 3.952844 3.578308 2.536480 1.563065 0.000000 16 C 4.006654 3.660481 3.534498 2.558158 1.397196 17 C 4.380196 4.600687 4.665879 3.831571 2.399511 18 C 4.751750 5.378016 5.053341 4.362286 2.800221 19 C 4.665176 5.287055 4.393692 3.853250 2.416297 20 C 4.255107 4.455940 3.138226 2.584796 1.395355 21 C 5.592151 4.603462 2.500897 1.475152 2.444644 22 C 6.768891 5.495690 3.558132 2.562021 3.645447 23 C 8.789004 7.179859 5.604544 4.726366 5.883329 24 C 8.966701 7.596507 5.658523 4.783749 5.798585 25 C 10.323327 9.022074 6.977664 6.151287 7.074041 26 C 11.429387 9.983986 8.067873 7.280572 8.292531 27 C 12.692912 11.309760 9.309416 8.541831 9.489052 28 C 12.954401 11.754108 9.593078 8.827680 9.631559 29 C 11.996842 10.956930 8.703016 7.929655 8.611860 30 C 10.655802 9.585320 7.364322 6.556105 7.278409 31 C 14.325558 13.162923 10.966383 10.222353 10.985770 32 H 1.081421 3.132039 4.446880 5.196534 4.695691 33 H 3.148517 1.079619 2.840615 3.307777 3.990487 34 H 4.204806 3.432464 3.763074 2.779292 2.177088 35 H 5.500418 6.313486 6.124507 5.448738 3.885972 36 H 5.854433 5.209568 2.920536 2.195724 2.682596 37 H 9.631704 7.911723 6.517252 5.675856 6.848779 38 H 11.401167 9.810257 8.084574 7.321166 8.435117 39 H 13.561299 12.092891 10.175916 9.428685 10.427638 40 H 12.389660 11.504451 9.177894 8.429467 8.978917 41 H 9.952237 9.046970 6.758309 5.948875 6.529695 42 H 3.748892 3.337331 1.087721 2.182223 2.842585 43 H 4.127623 2.788498 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577998 4.725466 5.028156 4.300711 3.011112 22 C 4.550533 5.746209 6.170028 5.543925 4.321324 23 C 6.516973 7.745412 8.346841 7.869824 6.701366 24 C 6.626052 7.752108 8.126116 7.481388 6.346064 25 C 7.936931 8.981910 9.239368 8.529371 7.462819 26 C 9.080157 10.170003 10.518228 9.864404 8.779698 27 C 10.307886 11.339395 11.599457 10.899835 9.866922 28 C 10.527092 11.454105 11.548265 10.764497 9.816687 29 C 9.566399 10.420873 10.402883 9.561080 8.664452 30 C 8.233786 9.140549 9.189309 8.369970 7.410605 31 C 11.889025 12.771409 12.805706 12.000231 11.101427 32 H 4.649911 4.727257 4.923513 4.924315 4.783996 33 H 4.002730 5.099206 6.034496 5.994077 5.070066 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972956 4.902971 4.897510 3.936862 2.704990 37 H 7.379699 8.615697 9.295264 8.886338 7.732256 38 H 9.135612 10.295772 10.777315 10.204196 9.074511 39 H 11.203166 12.263672 12.582220 11.917263 10.868129 40 H 9.970383 10.723314 10.567754 9.670061 8.869033 41 H 7.542486 8.372280 8.309779 7.430862 6.521010 42 H 4.049108 4.999168 5.088209 4.177175 2.938360 43 H 4.386522 5.613420 6.099574 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223555 1.402560 0.000000 25 C 4.802302 3.603186 2.550882 1.469477 0.000000 26 C 6.016256 4.726105 3.019586 2.506319 1.401997 27 C 7.215340 5.984443 4.403696 3.775848 2.422007 28 C 7.410316 6.328383 5.212584 4.262208 2.792953 29 C 6.470662 5.548280 4.965360 3.755847 2.422418 30 C 5.104975 4.163721 3.789351 2.476813 1.402789 31 C 8.789965 7.742476 6.616996 5.692047 4.222812 32 H 6.505124 7.734439 9.815619 9.942703 11.276570 33 H 4.630722 5.276428 6.649940 7.244437 8.693805 34 H 3.896720 4.643876 6.317319 6.653664 8.028049 35 H 6.070261 7.178493 9.313820 9.062779 10.121366 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082170 2.236080 2.935236 38 H 6.195010 4.838308 2.717413 2.744335 2.167417 39 H 8.150475 6.874563 5.061849 4.654278 3.407217 40 H 6.956478 6.193514 5.911471 4.626011 3.408111 41 H 4.478009 3.775657 4.061411 2.666662 2.150177 42 H 2.688191 3.859132 6.044190 5.856433 7.048457 43 H 2.816103 3.508500 5.205161 5.401794 6.721950 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794741 2.432059 1.402492 0.000000 30 C 2.420406 2.793924 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417726 13.662158 13.869634 12.864640 11.539743 33 H 9.542776 10.898968 11.460600 10.772724 9.399915 34 H 9.059114 10.341373 10.698561 9.849573 8.496920 35 H 11.404577 12.444198 12.336728 11.166869 10.003068 36 H 6.241818 7.314380 7.305737 6.220615 4.922874 37 H 2.885525 4.216257 5.257751 5.294958 4.305859 38 H 1.085040 2.131932 3.387372 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159208 1.085053 2.150211 41 H 3.399282 3.878489 3.397562 2.148042 1.084645 42 H 8.216028 9.371542 9.511938 8.529288 7.246443 43 H 7.686829 8.948887 9.347468 8.578672 7.255523 31 32 33 34 35 31 C 0.000000 32 H 15.225037 0.000000 33 H 12.881558 4.164418 0.000000 34 H 12.087342 4.931382 3.520853 0.000000 35 H 13.554308 5.497416 6.993172 4.270866 0.000000 36 H 8.622580 6.666578 5.411388 4.528511 5.886481 37 H 6.589150 10.675722 7.276252 7.072710 10.249197 38 H 4.579871 12.424198 9.263831 8.988682 11.694743 39 H 2.670969 14.551888 11.616669 11.170401 13.433131 40 H 2.673383 13.203143 11.407359 10.353087 11.270394 41 H 4.596806 10.787031 8.971697 7.918725 9.102343 42 H 10.835707 4.591917 3.832312 4.507444 6.122404 43 H 10.724709 5.156847 2.778267 4.416801 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591210 2.225685 0.000000 39 H 8.313824 4.664941 2.457232 0.000000 40 H 6.550943 6.319282 4.964623 4.307190 0.000000 41 H 4.121490 4.787341 4.304078 4.963376 2.483628 42 H 2.689307 7.018224 8.358157 10.286425 8.896185 43 H 3.390577 6.029856 7.604337 9.748234 9.141674 41 42 43 41 H 0.000000 42 H 6.546662 0.000000 43 H 6.783306 1.784518 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396537 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4997937702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4549948529 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.chk" B after Tr= 0.000033 -0.000019 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 20. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1998 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 20. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3227 1117. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000388 -0.000000043 -0.000000165 2 9 -0.000000613 0.000000157 0.000000209 3 9 -0.000000623 0.000000228 0.000000084 4 8 0.000000010 0.000000226 -0.000000213 5 1 0.000000059 0.000000111 -0.000000112 6 7 -0.000000399 0.000000811 -0.000000431 7 7 -0.000000551 0.000000724 -0.000000219 8 7 -0.000000333 0.000000622 -0.000000313 9 7 0.000000183 -0.000000213 0.000000103 10 7 0.000000783 -0.000001066 0.000000387 11 6 -0.000000599 0.000000817 -0.000000317 12 6 -0.000000242 0.000000701 -0.000000394 13 6 -0.000000193 0.000000476 -0.000000255 14 6 -0.000000173 0.000000190 -0.000000065 15 6 -0.000000321 0.000000304 0.000000111 16 6 -0.000000387 0.000000141 0.000000070 17 6 -0.000000637 0.000000134 0.000000160 18 6 -0.000000791 0.000000222 0.000000302 19 6 -0.000000694 0.000000282 0.000000395 20 6 -0.000000514 0.000000292 0.000000200 21 6 -0.000000091 0.000000108 0.000000027 22 6 0.000000164 -0.000000096 -0.000000123 23 6 0.000000558 -0.000000235 -0.000000171 24 6 0.000000405 -0.000000299 0.000000015 25 6 0.000000504 -0.000000462 0.000000046 26 6 0.000000748 -0.000000562 -0.000000025 27 6 0.000000821 -0.000000753 0.000000094 28 6 0.000000657 -0.000000797 0.000000198 29 6 0.000000407 -0.000000664 0.000000262 30 6 0.000000337 -0.000000563 0.000000221 31 6 0.000000717 -0.000000924 0.000000351 32 1 -0.000000769 0.000000929 -0.000000276 33 1 -0.000000055 0.000000624 -0.000000478 34 1 -0.000000244 0.000000185 -0.000000011 35 1 -0.000000948 0.000000180 0.000000412 36 1 -0.000000206 0.000000057 0.000000066 37 1 0.000000744 -0.000000325 -0.000000202 38 1 0.000000871 -0.000000532 -0.000000099 39 1 0.000001002 -0.000000805 0.000000041 40 1 0.000000276 -0.000000722 0.000000417 41 1 0.000000144 -0.000000450 0.000000279 42 1 -0.000000334 0.000000492 -0.000000203 43 1 -0.000000062 0.000000499 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001066 RMS 0.000000452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000021 Search for a local minimum. Step number 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 56 DE= -2.14D-11 DEPred=-1.36D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00027 0.00249 0.00563 0.00668 0.01114 Eigenvalues --- 0.01217 0.01385 0.01510 0.01579 0.01800 Eigenvalues --- 0.01834 0.01889 0.01947 0.02034 0.02062 Eigenvalues --- 0.02067 0.02121 0.02126 0.02134 0.02172 Eigenvalues --- 0.02172 0.02182 0.02196 0.02201 0.02306 Eigenvalues --- 0.02364 0.02397 0.02434 0.02460 0.02541 Eigenvalues --- 0.02583 0.03995 0.04645 0.05455 0.05531 Eigenvalues --- 0.05770 0.06428 0.06579 0.07334 0.07544 Eigenvalues --- 0.07959 0.08383 0.09248 0.12533 0.12884 Eigenvalues --- 0.15289 0.15485 0.15842 0.15870 0.15987 Eigenvalues --- 0.16004 0.16006 0.16018 0.16052 0.16186 Eigenvalues --- 0.16231 0.16516 0.19239 0.21294 0.22000 Eigenvalues --- 0.22724 0.23042 0.23380 0.23725 0.23893 Eigenvalues --- 0.23981 0.24609 0.24760 0.24792 0.24962 Eigenvalues --- 0.25099 0.25475 0.25852 0.25981 0.26170 Eigenvalues --- 0.27093 0.30160 0.32406 0.33943 0.34386 Eigenvalues --- 0.34504 0.34905 0.35068 0.35273 0.35302 Eigenvalues --- 0.35332 0.35383 0.35475 0.35556 0.35744 Eigenvalues --- 0.35967 0.36097 0.36615 0.37564 0.40258 Eigenvalues --- 0.40914 0.41400 0.41865 0.42262 0.42385 Eigenvalues --- 0.43592 0.44175 0.44788 0.44852 0.45439 Eigenvalues --- 0.45852 0.46474 0.46654 0.46988 0.48670 Eigenvalues --- 0.49034 0.51467 0.52215 0.52664 0.53295 Eigenvalues --- 0.53591 0.54213 0.54664 0.56570 0.57624 Eigenvalues --- 0.60035 0.67249 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.51425381D-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: 0.65581 0.34419 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 -0.00000 0.00000 -0.00000 0.00000 3.36026 R2 3.19022 -0.00000 0.00000 0.00000 0.00000 3.19022 R3 2.54815 0.00000 -0.00000 0.00000 0.00000 2.54815 R4 2.59229 -0.00000 0.00000 0.00000 0.00000 2.59229 R5 1.82725 -0.00000 -0.00000 -0.00000 -0.00000 1.82725 R6 2.66714 -0.00000 0.00000 -0.00000 0.00000 2.66714 R7 2.56903 -0.00000 0.00000 0.00000 0.00000 2.56903 R8 2.49446 0.00000 0.00000 -0.00000 0.00000 2.49446 R9 2.55396 -0.00000 0.00000 -0.00000 -0.00000 2.55396 R10 2.49478 0.00000 -0.00000 -0.00000 -0.00000 2.49478 R11 2.54482 -0.00000 -0.00000 0.00000 -0.00000 2.54482 R12 2.71851 -0.00000 0.00000 -0.00000 -0.00000 2.71851 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.53129 -0.00000 -0.00000 -0.00000 -0.00000 2.53129 R15 2.19747 0.00000 0.00000 -0.00000 -0.00000 2.19747 R16 2.04359 -0.00000 -0.00000 0.00000 0.00000 2.04359 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R18 2.92698 -0.00000 -0.00000 0.00000 0.00000 2.92698 R19 2.05549 -0.00000 -0.00000 -0.00000 -0.00000 2.05549 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95376 -0.00000 -0.00000 -0.00000 -0.00000 2.95376 R22 2.78763 -0.00000 0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 0.00000 0.00000 -0.00000 0.00000 2.64032 R24 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R25 2.62436 0.00000 0.00000 0.00000 0.00000 2.62436 R26 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R27 2.64345 0.00000 0.00000 0.00000 0.00000 2.64345 R28 2.61070 0.00000 0.00000 0.00000 0.00000 2.61070 R29 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R30 2.58507 -0.00000 -0.00000 -0.00000 -0.00000 2.58507 R31 2.61351 -0.00000 -0.00000 -0.00000 -0.00000 2.61351 R32 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R33 2.65045 -0.00000 -0.00000 0.00000 0.00000 2.65045 R34 2.04501 -0.00000 0.00000 0.00000 0.00000 2.04501 R35 2.77691 -0.00000 -0.00000 0.00000 -0.00000 2.77691 R36 2.64939 -0.00000 -0.00000 0.00000 -0.00000 2.64939 R37 2.65089 -0.00000 -0.00000 -0.00000 -0.00000 2.65089 R38 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R39 2.05043 -0.00000 0.00000 0.00000 0.00000 2.05043 R40 2.64911 0.00000 -0.00000 0.00000 0.00000 2.64911 R41 2.05017 0.00000 -0.00000 0.00000 0.00000 2.05017 R42 2.65033 0.00000 0.00000 0.00000 0.00000 2.65033 R43 2.70204 0.00000 -0.00000 0.00000 0.00000 2.70204 R44 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R45 2.05045 0.00000 -0.00000 0.00000 0.00000 2.05045 R46 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 A1 1.55103 -0.00000 -0.00000 -0.00000 -0.00000 1.55103 A2 1.90083 -0.00000 -0.00000 0.00000 -0.00000 1.90083 A3 1.78705 -0.00000 -0.00000 -0.00000 -0.00000 1.78705 A4 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A5 1.91671 -0.00000 -0.00000 0.00000 -0.00000 1.91671 A6 2.10902 0.00000 -0.00000 0.00000 0.00000 2.10902 A7 2.24911 -0.00000 0.00000 -0.00000 -0.00000 2.24911 A8 1.95611 -0.00000 -0.00000 -0.00000 -0.00000 1.95611 A9 2.01136 0.00000 -0.00000 0.00000 0.00000 2.01136 A10 2.15077 -0.00000 -0.00000 -0.00000 -0.00000 2.15077 A11 2.12102 -0.00000 0.00000 -0.00000 0.00000 2.12102 A12 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A13 2.21936 -0.00000 0.00000 -0.00000 -0.00000 2.21936 A14 2.13876 -0.00000 -0.00000 0.00000 -0.00000 2.13876 A15 1.93081 -0.00000 -0.00000 0.00000 0.00000 1.93081 A16 1.88049 0.00000 -0.00000 -0.00000 -0.00000 1.88049 A17 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A18 1.92854 0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.88931 -0.00000 0.00000 -0.00000 -0.00000 1.88931 A20 1.91747 0.00000 -0.00000 0.00000 0.00000 1.91747 A21 1.82851 -0.00000 -0.00000 0.00000 -0.00000 1.82851 A22 1.95349 0.00000 0.00000 -0.00000 -0.00000 1.95349 A23 1.96026 0.00000 -0.00000 0.00000 -0.00000 1.96026 A24 1.90570 -0.00000 0.00000 -0.00000 -0.00000 1.90570 A25 1.94711 0.00000 0.00000 -0.00000 -0.00000 1.94711 A26 1.86949 -0.00000 -0.00000 0.00000 0.00000 1.86949 A27 2.08515 0.00000 0.00000 -0.00000 -0.00000 2.08515 A28 2.12375 -0.00000 -0.00000 0.00000 -0.00000 2.12375 A29 2.06941 0.00000 -0.00000 0.00000 0.00000 2.06941 A30 2.07560 -0.00000 0.00000 -0.00000 0.00000 2.07560 A31 2.13280 0.00000 -0.00000 -0.00000 -0.00000 2.13280 A32 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 A33 2.06716 0.00000 0.00000 0.00000 0.00000 2.06716 A34 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A35 2.12384 -0.00000 -0.00000 -0.00000 -0.00000 2.12384 A36 2.06820 0.00000 0.00000 -0.00000 -0.00000 2.06820 A37 2.06723 -0.00000 -0.00000 -0.00000 -0.00000 2.06723 A38 2.14658 0.00000 0.00000 0.00000 0.00000 2.14658 A39 2.09660 -0.00000 -0.00000 0.00000 0.00000 2.09660 A40 2.05565 -0.00000 -0.00000 0.00000 -0.00000 2.05565 A41 2.09785 0.00000 -0.00000 0.00000 0.00000 2.09785 A42 2.12842 0.00000 0.00000 -0.00000 -0.00000 2.12842 A43 2.22259 -0.00000 -0.00000 -0.00000 -0.00000 2.22259 A44 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 A45 2.01299 0.00000 0.00000 0.00000 0.00000 2.01299 A46 1.96756 0.00000 0.00000 0.00000 0.00000 1.96756 A47 2.19511 -0.00000 -0.00000 -0.00000 -0.00000 2.19511 A48 2.11912 0.00000 -0.00000 -0.00000 -0.00000 2.11912 A49 1.95000 0.00000 -0.00000 -0.00000 -0.00000 1.95000 A50 2.10202 -0.00000 0.00000 -0.00000 0.00000 2.10202 A51 2.23105 -0.00000 -0.00000 0.00000 -0.00000 2.23105 A52 2.00000 -0.00000 0.00000 -0.00000 0.00000 2.00000 A53 2.09664 0.00000 0.00000 0.00000 0.00000 2.09664 A54 2.18645 0.00000 -0.00000 -0.00000 -0.00000 2.18645 A55 2.12165 -0.00000 -0.00000 0.00000 -0.00000 2.12165 A56 2.07935 0.00000 0.00000 -0.00000 0.00000 2.07935 A57 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A58 2.10434 0.00000 -0.00000 0.00000 -0.00000 2.10434 A59 2.10718 0.00000 -0.00000 0.00000 -0.00000 2.10718 A60 2.07160 -0.00000 0.00000 -0.00000 0.00000 2.07160 A61 2.08803 -0.00000 -0.00000 -0.00000 -0.00000 2.08803 A62 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A63 2.09325 0.00000 0.00000 -0.00000 -0.00000 2.09325 A64 2.09930 -0.00000 0.00000 -0.00000 0.00000 2.09930 A65 2.09105 0.00000 -0.00000 0.00000 -0.00000 2.09105 A66 2.09284 0.00000 -0.00000 0.00000 -0.00000 2.09284 A67 2.08745 -0.00000 -0.00000 -0.00000 -0.00000 2.08745 A68 2.09291 -0.00000 -0.00000 -0.00000 -0.00000 2.09291 A69 2.10282 0.00000 0.00000 0.00000 0.00000 2.10282 A70 2.10506 0.00000 -0.00000 0.00000 -0.00000 2.10506 A71 2.07833 0.00000 0.00000 -0.00000 0.00000 2.07833 A72 2.09979 -0.00000 0.00000 -0.00000 0.00000 2.09979 A73 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 A74 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D1 -0.00726 -0.00000 -0.00000 -0.00000 -0.00000 -0.00726 D2 3.07784 -0.00000 -0.00000 -0.00000 -0.00000 3.07784 D3 0.00029 0.00000 -0.00000 0.00000 -0.00000 0.00029 D4 3.12662 0.00000 -0.00000 0.00000 -0.00000 3.12662 D5 -2.87952 0.00000 -0.00000 -0.00000 -0.00000 -2.87952 D6 -0.81658 -0.00000 -0.00000 -0.00000 -0.00000 -0.81658 D7 1.28720 0.00000 -0.00000 -0.00000 -0.00000 1.28720 D8 0.00370 0.00000 0.00000 -0.00000 0.00000 0.00370 D9 3.13641 0.00000 0.00000 0.00000 0.00000 3.13641 D10 -0.01131 -0.00000 -0.00000 -0.00000 -0.00000 -0.01131 D11 3.12981 -0.00000 -0.00000 0.00000 -0.00000 3.12981 D12 -0.01206 0.00000 0.00000 -0.00000 0.00000 -0.01206 D13 -3.02690 0.00000 -0.00000 0.00000 0.00000 -3.02690 D14 0.00516 -0.00000 -0.00000 0.00000 -0.00000 0.00516 D15 -3.12772 -0.00000 -0.00000 -0.00000 -0.00000 -3.12772 D16 0.01550 -0.00000 -0.00000 0.00000 -0.00000 0.01550 D17 -3.12565 0.00000 0.00000 -0.00000 -0.00000 -3.12565 D18 3.01723 -0.00000 0.00000 -0.00000 -0.00000 3.01723 D19 -0.12391 0.00000 0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 0.00000 0.00000 -0.00000 0.00000 1.75012 D21 -0.35969 0.00000 0.00000 0.00000 0.00000 -0.35969 D22 -2.44819 -0.00000 0.00000 0.00000 0.00000 -2.44819 D23 -1.23814 0.00000 0.00000 0.00000 0.00000 -1.23814 D24 2.93524 0.00000 0.00000 0.00000 0.00000 2.93524 D25 0.84674 -0.00000 0.00000 0.00000 0.00000 0.84674 D26 0.01244 0.00000 0.00000 0.00000 0.00000 0.01244 D27 -3.07544 0.00000 0.00000 0.00000 0.00000 -3.07544 D28 -0.01246 -0.00000 -0.00000 -0.00000 -0.00000 -0.01246 D29 -3.14044 -0.00000 0.00000 -0.00000 0.00000 -3.14044 D30 1.20773 -0.00000 0.00000 -0.00000 0.00000 1.20773 D31 -0.88738 -0.00000 0.00000 0.00000 0.00000 -0.88738 D32 -2.95035 0.00000 0.00000 -0.00000 -0.00000 -2.95035 D33 -2.99444 -0.00000 0.00000 -0.00000 0.00000 -2.99444 D34 1.19364 -0.00000 0.00000 0.00000 0.00000 1.19364 D35 -0.86933 0.00000 0.00000 -0.00000 -0.00000 -0.86933 D36 -0.89401 -0.00000 0.00000 -0.00000 0.00000 -0.89401 D37 -2.98913 -0.00000 0.00000 0.00000 0.00000 -2.98913 D38 1.23109 0.00000 0.00000 -0.00000 -0.00000 1.23109 D39 -0.08428 0.00000 0.00000 -0.00000 -0.00000 -0.08429 D40 -3.11844 0.00000 0.00000 -0.00000 -0.00000 -3.11844 D41 1.93211 -0.00000 0.00000 -0.00000 -0.00000 1.93211 D42 -1.10205 -0.00000 0.00000 -0.00000 -0.00000 -1.10205 D43 -2.24009 -0.00000 0.00000 -0.00000 -0.00000 -2.24009 D44 1.00894 -0.00000 0.00000 -0.00000 -0.00000 1.00894 D45 0.13403 0.00000 0.00000 0.00000 0.00000 0.13404 D46 -3.00955 0.00000 0.00000 0.00000 0.00000 -3.00955 D47 -1.91297 0.00000 0.00000 0.00000 0.00000 -1.91297 D48 1.22663 0.00000 0.00000 0.00000 0.00000 1.22663 D49 2.28566 0.00000 0.00000 0.00000 0.00000 2.28567 D50 -0.85792 0.00000 0.00000 0.00000 0.00000 -0.85792 D51 -3.06400 0.00000 -0.00000 0.00000 0.00000 -3.06400 D52 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D53 -0.02649 0.00000 -0.00000 0.00000 0.00000 -0.02649 D54 3.04741 0.00000 0.00000 0.00000 0.00000 3.04741 D55 0.02297 -0.00000 0.00000 -0.00000 -0.00000 0.02297 D56 3.11062 -0.00000 0.00000 -0.00000 -0.00000 3.11062 D57 -3.01212 -0.00000 -0.00000 -0.00000 -0.00000 -3.01212 D58 0.07553 -0.00000 0.00000 -0.00000 -0.00000 0.07553 D59 3.13736 -0.00000 0.00000 0.00000 0.00000 3.13736 D60 -0.05393 0.00000 -0.00000 0.00000 0.00000 -0.05393 D61 0.06111 -0.00000 -0.00000 0.00000 -0.00000 0.06111 D62 -3.13018 0.00000 -0.00000 0.00000 0.00000 -3.13018 D63 -3.10520 -0.00000 -0.00000 -0.00000 -0.00000 -3.10520 D64 0.08696 -0.00000 0.00000 -0.00000 -0.00000 0.08696 D65 0.08676 -0.00000 0.00000 -0.00000 -0.00000 0.08676 D66 -3.00426 -0.00000 0.00000 -0.00000 -0.00000 -3.00426 D67 -0.03786 0.00000 -0.00000 0.00000 0.00000 -0.03786 D68 3.05071 0.00000 -0.00000 0.00000 0.00000 3.05071 D69 3.04351 0.00000 0.00000 -0.00000 0.00000 3.04351 D70 -0.04286 -0.00000 -0.00000 0.00000 0.00000 -0.04286 D71 0.06879 0.00000 0.00000 -0.00000 -0.00000 0.06879 D72 -3.13387 0.00000 -0.00000 -0.00000 -0.00000 -3.13387 D73 -3.07084 0.00000 0.00000 -0.00000 0.00000 -3.07084 D74 0.00968 0.00000 -0.00000 -0.00000 -0.00000 0.00968 D75 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D76 3.13399 -0.00000 -0.00000 0.00000 -0.00000 3.13399 D77 -3.11811 -0.00000 0.00000 -0.00000 0.00000 -3.11811 D78 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D79 -2.99519 0.00000 0.00001 0.00000 0.00001 -2.99517 D80 0.14408 0.00000 0.00001 -0.00000 0.00001 0.14410 D81 0.16157 0.00000 0.00001 -0.00000 0.00001 0.16158 D82 -2.98235 0.00000 0.00001 -0.00000 0.00001 -2.98234 D83 -3.13921 -0.00000 0.00000 -0.00000 0.00000 -3.13921 D84 0.01441 0.00000 0.00000 -0.00000 0.00000 0.01441 D85 0.00471 -0.00000 0.00000 -0.00000 0.00000 0.00471 D86 -3.12485 0.00000 0.00000 -0.00000 0.00000 -3.12485 D87 3.13948 -0.00000 -0.00000 0.00000 -0.00000 3.13948 D88 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D89 -0.00438 -0.00000 -0.00000 0.00000 -0.00000 -0.00438 D90 3.13911 0.00000 -0.00000 -0.00000 -0.00000 3.13911 D91 -0.00181 0.00000 -0.00000 -0.00000 -0.00000 -0.00181 D92 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D93 3.12799 -0.00000 -0.00000 -0.00000 -0.00000 3.12799 D94 -0.00947 -0.00000 -0.00000 0.00000 -0.00000 -0.00947 D95 -0.00147 -0.00000 -0.00000 0.00000 -0.00000 -0.00147 D96 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D97 3.13602 -0.00000 -0.00000 0.00000 -0.00000 3.13602 D98 -0.00367 -0.00000 -0.00000 0.00000 -0.00000 -0.00367 D99 0.00179 -0.00000 0.00000 -0.00000 0.00000 0.00179 D100 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D101 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D102 -0.00168 -0.00000 -0.00000 -0.00000 -0.00000 -0.00168 D103 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D104 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D105 -3.13887 0.00000 0.00000 -0.00000 0.00000 -3.13887 D106 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 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=-2.751446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183379 5.330482 7.762776 2 9 0 -0.085434 7.402316 1.271809 3 9 0 2.977811 10.137397 4.855357 4 8 0 2.686757 5.905089 5.076837 5 1 0 1.737214 5.731747 5.019504 6 7 0 4.841354 6.199043 1.554289 7 7 0 4.816780 8.211951 2.588408 8 7 0 4.679063 7.212155 3.487291 9 7 0 1.868454 7.711925 8.779726 10 7 0 -0.065137 9.160822 15.984449 11 6 0 4.913713 7.552488 1.448848 12 6 0 4.684529 6.024119 2.853226 13 6 0 4.398431 7.496480 4.869281 14 6 0 2.892469 7.298140 5.172279 15 6 0 2.048348 8.086317 4.118995 16 6 0 1.300383 7.382515 3.171701 17 6 0 0.629437 8.091637 2.183971 18 6 0 0.632472 9.490142 2.152829 19 6 0 1.408763 10.168289 3.072661 20 6 0 2.117865 9.476108 4.015726 21 6 0 2.532537 7.827719 6.501215 22 6 0 2.184414 7.103450 7.626807 23 6 0 1.763776 5.489006 9.390291 24 6 0 1.641518 6.834695 9.766253 25 6 0 1.279410 7.311333 11.108287 26 6 0 1.204758 6.437415 12.202038 27 6 0 0.858220 6.909001 13.459212 28 6 0 0.582615 8.272001 13.636563 29 6 0 0.658044 9.155942 12.550312 30 6 0 1.004941 8.673833 11.298227 31 6 0 0.225461 8.762348 14.931360 32 1 0 5.049359 8.067160 0.507475 33 1 0 4.572563 5.086240 3.376126 34 1 0 1.275539 6.299606 3.144244 35 1 0 -0.014669 9.994915 1.435342 36 1 0 2.538631 8.905149 6.626076 37 1 0 1.608858 4.611581 10.004472 38 1 0 1.427400 5.381967 12.084681 39 1 0 0.803229 6.231095 14.304451 40 1 0 0.443709 10.209817 12.694357 41 1 0 1.066025 9.347127 10.450054 42 1 0 4.693554 8.525396 5.062595 43 1 0 4.968457 6.820043 5.510596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181411 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808135 4.489773 4.579932 0.966936 0.000000 6 N 6.809152 5.079459 5.466303 4.139692 4.675657 7 N 6.481647 5.140102 3.496885 4.006356 4.641698 8 N 5.296122 5.257847 3.650055 2.864326 3.632322 9 N 2.608569 7.764171 4.744920 4.200674 4.251776 10 N 9.344690 14.817373 11.578857 11.711051 11.629147 11 C 7.228950 5.004534 4.694014 4.564599 5.114179 12 C 5.553428 5.210840 4.882670 2.991606 3.669456 13 C 4.239141 5.749411 2.998799 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570558 3.623169 2.369189 2.466330 2.540024 16 C 5.105731 2.351695 3.638384 2.781073 2.515995 17 C 6.415745 1.348422 4.103206 4.169200 3.851817 18 C 7.153992 2.377100 3.636373 5.061869 4.854258 19 C 6.782447 3.623024 2.375051 4.881072 4.856025 20 C 5.588461 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863568 2.870841 2.397736 2.687211 22 C 1.778174 6.754816 4.185122 2.861951 2.979864 23 C 1.688194 8.543424 6.606591 4.430677 4.377603 24 C 2.563238 8.686780 6.067159 4.893599 4.874145 25 C 3.991663 9.931132 7.068971 6.351105 6.306977 26 C 4.678679 11.048327 8.414708 7.297134 7.236731 27 C 6.057817 12.233832 9.430882 8.638032 8.566635 28 C 6.761386 12.413291 9.291192 9.126806 9.057577 29 C 6.315163 11.438207 8.096722 8.398603 8.342829 30 C 5.006608 10.165369 6.895275 7.014281 6.972407 31 C 8.185337 13.730611 10.535276 10.551471 10.474485 32 H 8.266961 5.233768 5.242258 5.579921 6.064888 33 H 5.001056 5.611532 5.499594 2.668182 3.340146 34 H 4.805644 2.564026 4.533683 2.425304 2.013009 35 H 8.162400 2.598715 4.546619 6.106134 5.838657 36 H 3.767828 6.149179 2.201536 3.379710 3.646070 37 H 2.423240 9.322995 7.676071 5.207362 5.110886 38 H 4.387825 11.103543 8.790962 7.139293 7.080611 39 H 6.746068 13.115306 10.453392 9.423525 9.345155 40 H 7.152261 11.774407 8.238741 9.032638 8.979401 41 H 4.960179 9.452424 5.964905 6.583756 6.558379 42 H 4.878466 6.202427 2.363317 3.300522 4.067712 43 H 3.879145 6.621795 3.923881 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958259 6.875687 6.013249 0.000000 10 N 15.526601 14.289415 13.508653 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448604 12 C 1.320012 2.207765 1.346662 6.775128 14.311787 13 C 3.587297 2.426787 1.438573 4.662486 12.092991 14 C 4.253943 3.348793 2.457335 3.772730 11.363100 15 C 4.235612 3.165864 2.843215 4.679204 12.100016 16 C 4.068797 3.659678 3.397661 5.646340 13.007442 17 C 4.660328 4.208549 4.344145 6.721855 13.859249 18 C 5.376269 4.396810 4.831657 6.971763 13.853116 19 C 5.462879 3.959336 4.427811 6.230219 13.034632 20 C 4.920896 3.304462 3.458968 5.086280 12.170261 21 C 5.696955 4.547027 3.751030 2.376137 9.922541 22 C 6.689751 5.791683 4.834324 1.341377 8.896260 23 C 8.448584 7.937309 6.805406 2.307621 7.765956 24 C 8.836253 7.968725 6.985308 1.339503 6.854889 25 C 10.256877 9.268896 8.345481 2.435086 5.385663 26 C 11.254164 10.421974 9.413704 3.711750 4.830758 27 C 12.573647 11.642262 10.683162 4.854158 3.507151 28 C 12.977495 11.831884 10.995994 5.055288 2.592712 29 C 12.130781 10.836315 10.103724 4.215162 3.509461 30 C 10.760436 9.518634 8.754793 2.830860 4.831449 31 C 14.381344 13.180729 12.377576 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869864 16.336796 33 H 2.151667 3.232678 2.131482 6.588271 14.038529 34 H 3.905523 4.062808 3.540396 5.839936 13.223269 35 H 6.164719 5.277445 5.829697 7.918218 14.573084 36 H 6.192622 4.687563 4.159284 2.551691 9.717208 37 H 9.185569 8.845984 7.659164 3.343580 7.697920 38 H 11.100084 10.472626 9.372193 4.067672 5.631661 39 H 13.374384 12.541852 11.532369 5.818089 3.487084 40 H 12.630389 11.191310 10.568550 4.857335 3.490561 41 H 10.163571 8.784205 8.129711 2.471391 5.651882 42 H 4.212123 2.497005 2.050950 4.739197 11.930457 43 H 4.006765 3.240308 2.081169 4.592677 11.854025 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195719 1.548893 0.000000 15 C 3.952843 3.578307 2.536480 1.563065 0.000000 16 C 4.006653 3.660480 3.534498 2.558158 1.397196 17 C 4.380194 4.600685 4.665878 3.831571 2.399511 18 C 4.751748 5.378014 5.053341 4.362286 2.800221 19 C 4.665175 5.287054 4.393691 3.853250 2.416296 20 C 4.255107 4.455939 3.138226 2.584796 1.395355 21 C 5.592151 4.603461 2.500897 1.475152 2.444644 22 C 6.768891 5.495690 3.558131 2.562021 3.645448 23 C 8.789003 7.179858 5.604542 4.726366 5.883330 24 C 8.966700 7.596505 5.658521 4.783749 5.798586 25 C 10.323327 9.022072 6.977662 6.151286 7.074043 26 C 11.429384 9.983982 8.067867 7.280571 8.292533 27 C 12.692909 11.309757 9.309411 8.541830 9.489054 28 C 12.954401 11.754107 9.593076 8.827680 9.631560 29 C 11.996844 10.956932 8.703019 7.929656 8.611861 30 C 10.655804 9.585321 7.364325 6.556106 7.278410 31 C 14.325557 13.162922 10.966382 10.222353 10.985772 32 H 1.081421 3.132039 4.446880 5.196535 4.695691 33 H 3.148517 1.079619 2.840615 3.307776 3.990486 34 H 4.204805 3.432462 3.763073 2.779292 2.177088 35 H 5.500416 6.313484 6.124506 5.448738 3.885972 36 H 5.854433 5.209569 2.920536 2.195724 2.682596 37 H 9.631703 7.911721 6.517250 5.675856 6.848780 38 H 11.401161 9.810250 8.084564 7.321164 8.435119 39 H 13.561294 12.092886 10.175909 9.428684 10.427641 40 H 12.389665 11.504454 9.177899 8.429468 8.978917 41 H 9.952242 9.046974 6.758317 5.948878 6.529694 42 H 3.748891 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788499 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577999 4.725467 5.028157 4.300711 3.011112 22 C 4.550534 5.746211 6.170030 5.543926 4.321325 23 C 6.516976 7.745416 8.346844 7.869826 6.701367 24 C 6.626055 7.752111 8.126119 7.481390 6.346065 25 C 7.936934 8.981913 9.239371 8.529374 7.462821 26 C 9.080162 10.170010 10.518235 9.864408 8.779700 27 C 10.307891 11.339402 11.599464 10.899839 9.866924 28 C 10.527094 11.454108 11.548269 10.764500 9.816689 29 C 9.566399 10.420873 10.402884 9.561082 8.664453 30 C 8.233785 9.140549 9.189310 8.369970 7.410606 31 C 11.889028 12.771413 12.805710 12.000234 11.101429 32 H 4.649910 4.727256 4.923511 4.924314 4.783996 33 H 4.002728 5.099204 6.034495 5.994075 5.070066 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972956 4.902971 4.897510 3.936862 2.704989 37 H 7.379702 8.615701 9.295268 8.886340 7.732257 38 H 9.135619 10.295781 10.777323 10.204201 9.074512 39 H 11.203172 12.263681 12.582229 11.917268 10.868130 40 H 9.970382 10.723311 10.567752 9.670061 8.869035 41 H 7.542483 8.372275 8.309775 7.430861 6.521011 42 H 4.049107 4.999167 5.088208 4.177174 2.938360 43 H 4.386522 5.613419 6.099574 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550882 1.469477 0.000000 26 C 6.016255 4.726104 3.019586 2.506319 1.401997 27 C 7.215339 5.984442 4.403696 3.775847 2.422007 28 C 7.410316 6.328383 5.212584 4.262208 2.792952 29 C 6.470663 5.548281 4.965359 3.755847 2.422418 30 C 5.104977 4.163722 3.789350 2.476813 1.402789 31 C 8.789965 7.742476 6.616996 5.692047 4.222812 32 H 6.505125 7.734439 9.815618 9.942703 11.276570 33 H 4.630722 5.276427 6.649939 7.244436 8.693803 34 H 3.896720 4.643877 6.317322 6.653666 8.028051 35 H 6.070261 7.178495 9.313823 9.062783 10.121370 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082170 2.236080 2.935235 38 H 6.195008 4.838306 2.717415 2.744334 2.167417 39 H 8.150474 6.874562 5.061849 4.654278 3.407217 40 H 6.956480 6.193515 5.911470 4.626011 3.408111 41 H 4.478012 3.775659 4.061410 2.666662 2.150177 42 H 2.688191 3.859131 6.044188 5.856432 7.048455 43 H 2.816103 3.508499 5.205158 5.401792 6.721947 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793925 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417722 13.662155 13.869633 12.864642 11.539745 33 H 9.542772 10.898965 11.460599 10.772725 9.399917 34 H 9.059119 10.341378 10.698563 9.849572 8.496919 35 H 11.404585 12.444206 12.336733 11.166870 10.003068 36 H 6.241817 7.314379 7.305738 6.220617 4.922876 37 H 2.885526 4.216257 5.257750 5.294956 4.305857 38 H 1.085040 2.131932 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413533 2.159208 1.085053 2.150211 41 H 3.399282 3.878489 3.397562 2.148042 1.084645 42 H 8.216021 9.371536 9.511937 8.529292 7.246447 43 H 7.686821 8.948880 9.347466 8.578675 7.255526 31 32 33 34 35 31 C 0.000000 32 H 15.225037 0.000000 33 H 12.881557 4.164418 0.000000 34 H 12.087344 4.931381 3.520851 0.000000 35 H 13.554313 5.497414 6.993170 4.270866 0.000000 36 H 8.622581 6.666578 5.411388 4.528511 5.886481 37 H 6.589149 10.675722 7.276251 7.072713 10.249201 38 H 4.579871 12.424192 9.263824 8.988689 11.694754 39 H 2.670969 14.551884 11.616663 11.170408 13.433141 40 H 2.673384 13.203147 11.407362 10.353085 11.270392 41 H 4.596806 10.787036 8.971701 7.918721 9.102338 42 H 10.835706 4.591917 3.832312 4.507443 6.122403 43 H 10.724708 5.156847 2.778267 4.416800 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591207 2.225688 0.000000 39 H 8.313822 4.664942 2.457232 0.000000 40 H 6.550946 6.319280 4.964623 4.307190 0.000000 41 H 4.121495 4.787338 4.304078 4.963376 2.483628 42 H 2.689307 7.018222 8.358145 10.286416 8.896192 43 H 3.390577 6.029853 7.604323 9.748224 9.141681 41 42 43 41 H 0.000000 42 H 6.546672 0.000000 43 H 6.783315 1.784518 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396538 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4998005674 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4550016405 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2319 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2494 1707. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 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 0.000000386 -0.000000062 -0.000000154 2 9 -0.000000592 0.000000179 0.000000235 3 9 -0.000000533 0.000000315 0.000000160 4 8 0.000000038 0.000000240 -0.000000192 5 1 0.000000030 0.000000100 -0.000000111 6 7 -0.000000405 0.000000826 -0.000000409 7 7 -0.000000560 0.000000728 -0.000000245 8 7 -0.000000327 0.000000625 -0.000000311 9 7 0.000000175 -0.000000183 0.000000076 10 7 0.000000787 -0.000001067 0.000000379 11 6 -0.000000592 0.000000821 -0.000000311 12 6 -0.000000234 0.000000672 -0.000000409 13 6 -0.000000216 0.000000470 -0.000000246 14 6 -0.000000145 0.000000222 -0.000000143 15 6 -0.000000374 0.000000174 0.000000063 16 6 -0.000000395 0.000000203 0.000000062 17 6 -0.000000571 0.000000221 0.000000229 18 6 -0.000000782 0.000000182 0.000000332 19 6 -0.000000798 0.000000244 0.000000259 20 6 -0.000000588 0.000000227 0.000000148 21 6 -0.000000069 0.000000090 -0.000000027 22 6 0.000000144 -0.000000095 -0.000000038 23 6 0.000000554 -0.000000261 -0.000000139 24 6 0.000000424 -0.000000350 -0.000000025 25 6 0.000000501 -0.000000488 0.000000076 26 6 0.000000733 -0.000000575 0.000000015 27 6 0.000000804 -0.000000697 0.000000085 28 6 0.000000644 -0.000000782 0.000000247 29 6 0.000000408 -0.000000694 0.000000337 30 6 0.000000336 -0.000000520 0.000000226 31 6 0.000000740 -0.000000960 0.000000256 32 1 -0.000000768 0.000000930 -0.000000275 33 1 -0.000000055 0.000000620 -0.000000476 34 1 -0.000000241 0.000000206 -0.000000012 35 1 -0.000000917 0.000000169 0.000000451 36 1 -0.000000208 0.000000093 0.000000071 37 1 0.000000742 -0.000000313 -0.000000209 38 1 0.000000861 -0.000000530 -0.000000107 39 1 0.000000994 -0.000000806 0.000000027 40 1 0.000000288 -0.000000724 0.000000408 41 1 0.000000155 -0.000000442 0.000000265 42 1 -0.000000326 0.000000503 -0.000000197 43 1 -0.000000048 0.000000491 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001067 RMS 0.000000451 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 0.000000011 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 57 DE= 2.73D-11 DEPred=-2.75D-12 R=-9.92D+00 Trust test=-9.92D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00286 0.00558 0.00601 0.01083 Eigenvalues --- 0.01207 0.01367 0.01505 0.01578 0.01800 Eigenvalues --- 0.01834 0.01887 0.01942 0.02032 0.02061 Eigenvalues --- 0.02065 0.02099 0.02124 0.02130 0.02170 Eigenvalues --- 0.02172 0.02181 0.02196 0.02200 0.02305 Eigenvalues --- 0.02368 0.02396 0.02436 0.02460 0.02547 Eigenvalues --- 0.02588 0.03984 0.04638 0.05441 0.05526 Eigenvalues --- 0.05757 0.06419 0.06553 0.07330 0.07398 Eigenvalues --- 0.07945 0.08383 0.09231 0.12497 0.12804 Eigenvalues --- 0.15109 0.15423 0.15811 0.15870 0.15982 Eigenvalues --- 0.15997 0.16005 0.16008 0.16052 0.16167 Eigenvalues --- 0.16218 0.16484 0.19059 0.21054 0.22001 Eigenvalues --- 0.22719 0.23042 0.23359 0.23618 0.23869 Eigenvalues --- 0.23968 0.24550 0.24731 0.24796 0.24962 Eigenvalues --- 0.25102 0.25469 0.25813 0.25954 0.26096 Eigenvalues --- 0.27072 0.30158 0.32246 0.33944 0.34385 Eigenvalues --- 0.34441 0.34901 0.35060 0.35266 0.35301 Eigenvalues --- 0.35325 0.35383 0.35437 0.35552 0.35744 Eigenvalues --- 0.35961 0.36090 0.36556 0.37342 0.40044 Eigenvalues --- 0.40872 0.41365 0.41858 0.42074 0.42341 Eigenvalues --- 0.43332 0.44011 0.44734 0.44849 0.45421 Eigenvalues --- 0.45877 0.46471 0.46644 0.46993 0.48669 Eigenvalues --- 0.49000 0.51458 0.52204 0.52556 0.53036 Eigenvalues --- 0.53511 0.54079 0.54578 0.56574 0.57194 Eigenvalues --- 0.60012 0.67020 1.26196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-7.47980814D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82514 0.17486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 -0.00000 -0.00000 -0.00000 -0.00000 3.36026 R2 3.19022 -0.00000 -0.00000 -0.00000 -0.00000 3.19022 R3 2.54815 -0.00000 -0.00000 0.00000 0.00000 2.54815 R4 2.59229 0.00000 -0.00000 0.00000 0.00000 2.59229 R5 1.82725 0.00000 0.00000 0.00000 0.00000 1.82725 R6 2.66714 -0.00000 -0.00000 -0.00000 -0.00000 2.66714 R7 2.56903 -0.00000 -0.00000 -0.00000 -0.00000 2.56903 R8 2.49446 0.00000 -0.00000 0.00000 0.00000 2.49446 R9 2.55396 0.00000 0.00000 0.00000 0.00000 2.55396 R10 2.49478 0.00000 0.00000 0.00000 0.00000 2.49478 R11 2.54482 0.00000 0.00000 -0.00000 -0.00000 2.54482 R12 2.71851 0.00000 0.00000 0.00000 0.00000 2.71851 R13 2.53484 0.00000 -0.00000 0.00000 0.00000 2.53484 R14 2.53129 -0.00000 0.00000 -0.00000 -0.00000 2.53129 R15 2.19747 0.00000 0.00000 0.00000 0.00000 2.19747 R16 2.04359 -0.00000 -0.00000 -0.00000 -0.00000 2.04359 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92698 -0.00000 -0.00000 -0.00000 -0.00000 2.92698 R19 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95376 0.00000 0.00000 0.00000 0.00000 2.95376 R22 2.78763 0.00000 0.00000 0.00000 0.00000 2.78763 R23 2.64032 -0.00000 -0.00000 0.00000 0.00000 2.64032 R24 2.63684 0.00000 0.00000 0.00000 0.00000 2.63684 R25 2.62436 -0.00000 -0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R27 2.64345 -0.00000 -0.00000 -0.00000 -0.00000 2.64345 R28 2.61070 -0.00000 -0.00000 0.00000 0.00000 2.61070 R29 2.06004 -0.00000 -0.00000 -0.00000 -0.00000 2.06004 R30 2.58507 0.00000 0.00000 0.00000 0.00000 2.58507 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R33 2.65045 -0.00000 -0.00000 -0.00000 -0.00000 2.65045 R34 2.04501 -0.00000 -0.00000 -0.00000 -0.00000 2.04501 R35 2.77691 -0.00000 0.00000 -0.00000 -0.00000 2.77691 R36 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R37 2.65089 0.00000 0.00000 0.00000 0.00000 2.65089 R38 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R39 2.05043 -0.00000 -0.00000 -0.00000 -0.00000 2.05043 R40 2.64911 -0.00000 -0.00000 -0.00000 -0.00000 2.64911 R41 2.05017 -0.00000 -0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 -0.00000 -0.00000 -0.00000 -0.00000 2.65033 R43 2.70204 -0.00000 -0.00000 -0.00000 -0.00000 2.70204 R44 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R45 2.05045 -0.00000 -0.00000 -0.00000 -0.00000 2.05045 R46 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 A1 1.55103 0.00000 0.00000 0.00000 0.00000 1.55103 A2 1.90083 0.00000 0.00000 0.00000 0.00000 1.90083 A3 1.78705 0.00000 0.00000 0.00000 0.00000 1.78705 A4 1.78447 -0.00000 0.00000 -0.00000 0.00000 1.78447 A5 1.91671 -0.00000 0.00000 0.00000 0.00000 1.91671 A6 2.10902 0.00000 -0.00000 0.00000 0.00000 2.10902 A7 2.24911 -0.00000 0.00000 -0.00000 -0.00000 2.24911 A8 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A9 2.01136 -0.00000 -0.00000 -0.00000 -0.00000 2.01136 A10 2.15077 0.00000 0.00000 0.00000 0.00000 2.15077 A11 2.12102 -0.00000 -0.00000 -0.00000 -0.00000 2.12102 A12 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A13 2.21936 0.00000 0.00000 -0.00000 0.00000 2.21936 A14 2.13876 0.00000 0.00000 0.00000 0.00000 2.13876 A15 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A16 1.88049 0.00000 0.00000 0.00000 0.00000 1.88049 A17 1.91743 -0.00000 -0.00000 0.00000 -0.00000 1.91743 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.88931 0.00000 0.00000 0.00000 0.00000 1.88931 A20 1.91747 -0.00000 -0.00000 0.00000 0.00000 1.91747 A21 1.82851 0.00000 0.00000 0.00000 0.00000 1.82851 A22 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A23 1.96026 -0.00000 0.00000 0.00000 0.00000 1.96026 A24 1.90570 0.00000 0.00000 0.00000 0.00000 1.90570 A25 1.94711 -0.00000 0.00000 -0.00000 0.00000 1.94711 A26 1.86949 -0.00000 -0.00000 -0.00000 -0.00000 1.86949 A27 2.08515 0.00000 0.00000 0.00000 0.00000 2.08515 A28 2.12375 0.00000 0.00000 0.00000 0.00000 2.12375 A29 2.06941 -0.00000 -0.00000 -0.00000 -0.00000 2.06941 A30 2.07560 0.00000 -0.00000 -0.00000 -0.00000 2.07560 A31 2.13280 -0.00000 0.00000 0.00000 0.00000 2.13280 A32 2.07284 -0.00000 -0.00000 -0.00000 -0.00000 2.07284 A33 2.06716 -0.00000 -0.00000 -0.00000 -0.00000 2.06716 A34 2.09113 -0.00000 -0.00000 -0.00000 -0.00000 2.09113 A35 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A36 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A37 2.06723 0.00000 0.00000 -0.00000 -0.00000 2.06723 A38 2.14658 -0.00000 -0.00000 -0.00000 -0.00000 2.14658 A39 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A40 2.05565 0.00000 0.00000 -0.00000 -0.00000 2.05565 A41 2.09785 -0.00000 -0.00000 -0.00000 -0.00000 2.09785 A42 2.12842 -0.00000 0.00000 0.00000 0.00000 2.12842 A43 2.22259 0.00000 0.00000 0.00000 0.00000 2.22259 A44 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 -0.00000 -0.00000 0.00000 0.00000 2.01299 A46 1.96756 -0.00000 -0.00000 -0.00000 -0.00000 1.96756 A47 2.19511 0.00000 0.00000 0.00000 0.00000 2.19511 A48 2.11912 -0.00000 0.00000 -0.00000 0.00000 2.11912 A49 1.95000 0.00000 0.00000 0.00000 0.00000 1.95000 A50 2.10202 -0.00000 -0.00000 -0.00000 -0.00000 2.10202 A51 2.23105 -0.00000 0.00000 -0.00000 0.00000 2.23105 A52 2.00000 0.00000 -0.00000 0.00000 -0.00000 2.00000 A53 2.09664 -0.00000 -0.00000 -0.00000 -0.00000 2.09664 A54 2.18645 0.00000 0.00000 0.00000 0.00000 2.18645 A55 2.12165 0.00000 0.00000 -0.00000 0.00000 2.12165 A56 2.07935 0.00000 -0.00000 0.00000 0.00000 2.07935 A57 2.08218 -0.00000 -0.00000 -0.00000 -0.00000 2.08218 A58 2.10434 -0.00000 0.00000 -0.00000 0.00000 2.10434 A59 2.10718 -0.00000 0.00000 -0.00000 0.00000 2.10718 A60 2.07160 0.00000 -0.00000 0.00000 -0.00000 2.07160 A61 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A62 2.10190 -0.00000 -0.00000 -0.00000 -0.00000 2.10190 A63 2.09325 -0.00000 0.00000 0.00000 0.00000 2.09325 A64 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A65 2.09105 -0.00000 0.00000 -0.00000 0.00000 2.09105 A66 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A67 2.08745 -0.00000 0.00000 -0.00000 -0.00000 2.08745 A68 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A69 2.10282 -0.00000 -0.00000 -0.00000 -0.00000 2.10282 A70 2.10506 -0.00000 0.00000 -0.00000 0.00000 2.10506 A71 2.07833 0.00000 -0.00000 0.00000 0.00000 2.07833 A72 2.09979 0.00000 -0.00000 -0.00000 -0.00000 2.09979 A73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D1 -0.00726 0.00000 0.00000 0.00000 0.00000 -0.00726 D2 3.07784 0.00000 0.00000 0.00000 0.00000 3.07784 D3 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D4 3.12662 -0.00000 0.00000 0.00000 0.00000 3.12662 D5 -2.87952 -0.00000 0.00000 0.00000 0.00000 -2.87952 D6 -0.81658 0.00000 0.00000 0.00000 0.00000 -0.81658 D7 1.28720 0.00000 0.00000 0.00000 0.00000 1.28720 D8 0.00370 -0.00000 -0.00000 -0.00000 -0.00000 0.00370 D9 3.13641 -0.00000 -0.00000 0.00000 -0.00000 3.13641 D10 -0.01131 0.00000 0.00000 0.00000 0.00000 -0.01131 D11 3.12981 0.00000 0.00000 -0.00000 -0.00000 3.12981 D12 -0.01206 -0.00000 -0.00000 0.00000 -0.00000 -0.01206 D13 -3.02690 -0.00000 -0.00000 -0.00000 -0.00000 -3.02690 D14 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D15 -3.12772 0.00000 0.00000 -0.00000 -0.00000 -3.12772 D16 0.01550 -0.00000 0.00000 -0.00000 -0.00000 0.01550 D17 -3.12565 0.00000 0.00000 0.00000 0.00000 -3.12565 D18 3.01723 0.00000 0.00000 0.00000 0.00000 3.01723 D19 -0.12391 0.00000 0.00000 0.00000 0.00000 -0.12391 D20 1.75012 -0.00000 -0.00000 0.00000 -0.00000 1.75012 D21 -0.35969 -0.00000 -0.00000 0.00000 -0.00000 -0.35969 D22 -2.44819 -0.00000 -0.00000 0.00000 -0.00000 -2.44819 D23 -1.23814 -0.00000 -0.00000 -0.00000 -0.00000 -1.23814 D24 2.93524 -0.00000 -0.00000 -0.00000 -0.00000 2.93524 D25 0.84674 -0.00000 -0.00000 -0.00000 -0.00000 0.84674 D26 0.01244 -0.00000 -0.00000 0.00000 -0.00000 0.01244 D27 -3.07544 -0.00000 -0.00000 -0.00000 -0.00000 -3.07544 D28 -0.01246 -0.00000 0.00000 -0.00000 0.00000 -0.01246 D29 -3.14044 0.00000 -0.00000 0.00000 -0.00000 -3.14044 D30 1.20773 0.00000 -0.00000 -0.00000 -0.00000 1.20773 D31 -0.88738 -0.00000 -0.00000 -0.00000 -0.00000 -0.88738 D32 -2.95035 -0.00000 0.00000 -0.00000 -0.00000 -2.95035 D33 -2.99444 0.00000 -0.00000 -0.00000 -0.00000 -2.99444 D34 1.19364 -0.00000 -0.00000 -0.00000 -0.00000 1.19364 D35 -0.86933 -0.00000 0.00000 -0.00000 -0.00000 -0.86933 D36 -0.89401 0.00000 -0.00000 -0.00000 -0.00000 -0.89401 D37 -2.98913 -0.00000 -0.00000 -0.00000 -0.00000 -2.98913 D38 1.23109 -0.00000 0.00000 -0.00000 0.00000 1.23109 D39 -0.08429 -0.00000 0.00000 0.00000 0.00000 -0.08429 D40 -3.11844 -0.00000 0.00000 -0.00000 0.00000 -3.11844 D41 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 D42 -1.10205 0.00000 0.00000 0.00000 0.00000 -1.10205 D43 -2.24009 -0.00000 0.00000 0.00000 0.00000 -2.24009 D44 1.00894 -0.00000 0.00000 0.00000 0.00000 1.00894 D45 0.13404 -0.00000 -0.00000 -0.00000 -0.00000 0.13404 D46 -3.00955 -0.00000 -0.00000 -0.00000 -0.00000 -3.00955 D47 -1.91297 -0.00000 -0.00000 -0.00000 -0.00000 -1.91297 D48 1.22663 -0.00000 -0.00000 -0.00000 -0.00000 1.22663 D49 2.28567 -0.00000 -0.00000 -0.00000 -0.00000 2.28567 D50 -0.85792 -0.00000 -0.00000 -0.00000 -0.00000 -0.85792 D51 -3.06400 -0.00000 -0.00000 -0.00000 -0.00000 -3.06400 D52 0.00990 -0.00000 -0.00000 -0.00000 -0.00000 0.00990 D53 -0.02649 -0.00000 -0.00000 -0.00000 -0.00000 -0.02649 D54 3.04741 -0.00000 -0.00000 -0.00000 -0.00000 3.04741 D55 0.02297 0.00000 0.00000 0.00000 0.00000 0.02297 D56 3.11062 0.00000 0.00000 0.00000 0.00000 3.11062 D57 -3.01212 -0.00000 0.00000 -0.00000 -0.00000 -3.01212 D58 0.07553 0.00000 0.00000 0.00000 0.00000 0.07553 D59 3.13736 0.00000 -0.00000 0.00000 -0.00000 3.13736 D60 -0.05393 -0.00000 -0.00000 -0.00000 -0.00000 -0.05393 D61 0.06111 -0.00000 0.00000 0.00000 0.00000 0.06111 D62 -3.13018 -0.00000 -0.00000 -0.00000 -0.00000 -3.13018 D63 -3.10520 0.00000 0.00000 0.00000 0.00000 -3.10520 D64 0.08696 -0.00000 0.00000 -0.00000 0.00000 0.08696 D65 0.08676 0.00000 0.00000 0.00000 0.00000 0.08676 D66 -3.00426 0.00000 0.00000 0.00000 0.00000 -3.00426 D67 -0.03786 -0.00000 -0.00000 -0.00000 -0.00000 -0.03786 D68 3.05071 0.00000 -0.00000 0.00000 -0.00000 3.05071 D69 3.04351 0.00000 -0.00000 0.00000 0.00000 3.04351 D70 -0.04286 -0.00000 -0.00000 -0.00000 -0.00000 -0.04286 D71 0.06879 -0.00000 0.00000 0.00000 0.00000 0.06879 D72 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D73 -3.07084 -0.00000 -0.00000 -0.00000 -0.00000 -3.07084 D74 0.00968 -0.00000 0.00000 0.00000 0.00000 0.00968 D75 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D76 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D77 -3.11811 0.00000 -0.00000 0.00000 -0.00000 -3.11811 D78 0.00906 -0.00000 -0.00000 -0.00000 -0.00000 0.00906 D79 -2.99517 -0.00000 -0.00000 0.00000 -0.00000 -2.99518 D80 0.14410 -0.00000 -0.00000 0.00000 -0.00000 0.14409 D81 0.16158 -0.00000 -0.00000 0.00000 -0.00000 0.16158 D82 -2.98234 -0.00000 -0.00000 0.00000 -0.00000 -2.98234 D83 -3.13921 0.00000 -0.00000 -0.00000 -0.00000 -3.13921 D84 0.01441 -0.00000 -0.00000 -0.00000 -0.00000 0.01441 D85 0.00471 0.00000 -0.00000 -0.00000 -0.00000 0.00471 D86 -3.12485 -0.00000 -0.00000 -0.00000 -0.00000 -3.12485 D87 3.13948 0.00000 0.00000 -0.00000 0.00000 3.13948 D88 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D89 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D90 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D91 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D92 -3.13928 -0.00000 -0.00000 0.00000 -0.00000 -3.13928 D93 3.12799 0.00000 0.00000 0.00000 0.00000 3.12799 D94 -0.00947 0.00000 0.00000 0.00000 0.00000 -0.00947 D95 -0.00147 0.00000 0.00000 -0.00000 0.00000 -0.00147 D96 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D97 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D98 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00367 D99 0.00179 0.00000 -0.00000 -0.00000 -0.00000 0.00179 D100 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D101 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D102 -0.00168 0.00000 0.00000 -0.00000 0.00000 -0.00168 D103 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D104 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D105 -3.13887 -0.00000 -0.00000 0.00000 -0.00000 -3.13887 D106 0.00080 0.00000 -0.00000 -0.00000 -0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.391621D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183380 5.330482 7.762777 2 9 0 -0.085435 7.402315 1.271810 3 9 0 2.977811 10.137397 4.855356 4 8 0 2.686758 5.905089 5.076837 5 1 0 1.737215 5.731746 5.019504 6 7 0 4.841355 6.199044 1.554288 7 7 0 4.816780 8.211951 2.588408 8 7 0 4.679063 7.212156 3.487291 9 7 0 1.868454 7.711925 8.779726 10 7 0 -0.065138 9.160822 15.984449 11 6 0 4.913712 7.552489 1.448848 12 6 0 4.684530 6.024120 2.853226 13 6 0 4.398432 7.496481 4.869281 14 6 0 2.892469 7.298140 5.172279 15 6 0 2.048348 8.086317 4.118995 16 6 0 1.300382 7.382514 3.171702 17 6 0 0.629436 8.091636 2.183972 18 6 0 0.632471 9.490142 2.152830 19 6 0 1.408762 10.168289 3.072662 20 6 0 2.117865 9.476108 4.015726 21 6 0 2.532538 7.827718 6.501215 22 6 0 2.184415 7.103450 7.626807 23 6 0 1.763777 5.489006 9.390291 24 6 0 1.641518 6.834695 9.766253 25 6 0 1.279410 7.311333 11.108287 26 6 0 1.204756 6.437414 12.202037 27 6 0 0.858217 6.909001 13.459212 28 6 0 0.582614 8.272001 13.636563 29 6 0 0.658047 9.155942 12.550312 30 6 0 1.004944 8.673833 11.298228 31 6 0 0.225461 8.762349 14.931360 32 1 0 5.049358 8.067160 0.507474 33 1 0 4.572564 5.086241 3.376126 34 1 0 1.275539 6.299605 3.144244 35 1 0 -0.014671 9.994914 1.435343 36 1 0 2.538632 8.905149 6.626076 37 1 0 1.608859 4.611581 10.004472 38 1 0 1.427394 5.381966 12.084680 39 1 0 0.803223 6.231094 14.304450 40 1 0 0.443714 10.209817 12.694358 41 1 0 1.066030 9.347128 10.450054 42 1 0 4.693554 8.525397 5.062595 43 1 0 4.968458 6.820044 5.510596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181410 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808135 4.489773 4.579932 0.966936 0.000000 6 N 6.809152 5.079460 5.466303 4.139692 4.675657 7 N 6.481647 5.140102 3.496885 4.006356 4.641698 8 N 5.296122 5.257847 3.650054 2.864326 3.632321 9 N 2.608569 7.764170 4.744920 4.200674 4.251776 10 N 9.344690 14.817371 11.578857 11.711051 11.629147 11 C 7.228950 5.004535 4.694014 4.564599 5.114178 12 C 5.553429 5.210841 4.882670 2.991606 3.669456 13 C 4.239142 5.749411 2.998799 2.346366 3.196706 14 C 3.329439 4.908404 2.858164 1.411389 1.952317 15 C 4.570558 3.623169 2.369189 2.466330 2.540024 16 C 5.105731 2.351695 3.638384 2.781073 2.515995 17 C 6.415744 1.348422 4.103206 4.169200 3.851817 18 C 7.153991 2.377100 3.636373 5.061869 4.854257 19 C 6.782446 3.623024 2.375051 4.881072 4.856025 20 C 5.588461 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863568 2.870842 2.397736 2.687211 22 C 1.778174 6.754815 4.185122 2.861951 2.979864 23 C 1.688194 8.543422 6.606591 4.430677 4.377603 24 C 2.563238 8.686779 6.067159 4.893599 4.874145 25 C 3.991663 9.931131 7.068971 6.351105 6.306977 26 C 4.678679 11.048325 8.414708 7.297134 7.236730 27 C 6.057817 12.233830 9.430882 8.638032 8.566635 28 C 6.761386 12.413289 9.291192 9.126806 9.057577 29 C 6.315163 11.438207 8.096722 8.398603 8.342829 30 C 5.006608 10.165369 6.895274 7.014281 6.972408 31 C 8.185337 13.730610 10.535276 10.551471 10.474485 32 H 8.266962 5.233769 5.242258 5.579921 6.064888 33 H 5.001056 5.611533 5.499594 2.668182 3.340146 34 H 4.805644 2.564026 4.533683 2.425304 2.013009 35 H 8.162399 2.598715 4.546619 6.106134 5.838657 36 H 3.767829 6.149179 2.201536 3.379710 3.646070 37 H 2.423240 9.322994 7.676071 5.207362 5.110886 38 H 4.387825 11.103540 8.790963 7.139293 7.080611 39 H 6.746068 13.115303 10.453392 9.423525 9.345155 40 H 7.152261 11.774407 8.238740 9.032638 8.979401 41 H 4.960179 9.452425 5.964904 6.583757 6.558380 42 H 4.878467 6.202427 2.363317 3.300522 4.067712 43 H 3.879146 6.621796 3.923881 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958260 6.875687 6.013249 0.000000 10 N 15.526601 14.289415 13.508653 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448604 12 C 1.320012 2.207765 1.346662 6.775129 14.311787 13 C 3.587297 2.426787 1.438573 4.662487 12.092991 14 C 4.253943 3.348793 2.457335 3.772731 11.363099 15 C 4.235612 3.165864 2.843215 4.679203 12.100015 16 C 4.068798 3.659678 3.397661 5.646340 13.007441 17 C 4.660329 4.208549 4.344146 6.721854 13.859248 18 C 5.376270 4.396810 4.831658 6.971762 13.853115 19 C 5.462880 3.959336 4.427811 6.230218 13.034631 20 C 4.920896 3.304462 3.458968 5.086280 12.170260 21 C 5.696955 4.547027 3.751030 2.376137 9.922541 22 C 6.689751 5.791683 4.834324 1.341377 8.896260 23 C 8.448584 7.937309 6.805406 2.307621 7.765956 24 C 8.836254 7.968726 6.985308 1.339503 6.854888 25 C 10.256878 9.268897 8.345482 2.435086 5.385663 26 C 11.254165 10.421975 9.413705 3.711750 4.830757 27 C 12.573648 11.642263 10.683163 4.854158 3.507151 28 C 12.977495 11.831885 10.995994 5.055288 2.592712 29 C 12.130781 10.836315 10.103724 4.215162 3.509461 30 C 10.760436 9.518634 8.754792 2.830860 4.831449 31 C 14.381344 13.180729 12.377576 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336796 33 H 2.151667 3.232678 2.131482 6.588272 14.038529 34 H 3.905524 4.062808 3.540396 5.839936 13.223268 35 H 6.164720 5.277446 5.829698 7.918217 14.573082 36 H 6.192622 4.687563 4.159284 2.551692 9.717208 37 H 9.185569 8.845984 7.659164 3.343580 7.697920 38 H 11.100085 10.472628 9.372195 4.067672 5.631661 39 H 13.374385 12.541853 11.532370 5.818089 3.487084 40 H 12.630388 11.191309 10.568550 4.857334 3.490561 41 H 10.163571 8.784204 8.129711 2.471391 5.651882 42 H 4.212123 2.497005 2.050950 4.739197 11.930457 43 H 4.006765 3.240308 2.081169 4.592677 11.854026 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195719 1.548893 0.000000 15 C 3.952844 3.578307 2.536480 1.563065 0.000000 16 C 4.006653 3.660480 3.534498 2.558158 1.397196 17 C 4.380195 4.600686 4.665879 3.831571 2.399511 18 C 4.751749 5.378015 5.053341 4.362286 2.800221 19 C 4.665175 5.287055 4.393691 3.853250 2.416297 20 C 4.255107 4.455940 3.138226 2.584796 1.395355 21 C 5.592151 4.603461 2.500897 1.475152 2.444644 22 C 6.768891 5.495690 3.558131 2.562021 3.645448 23 C 8.789003 7.179858 5.604542 4.726366 5.883329 24 C 8.966700 7.596506 5.658522 4.783749 5.798585 25 C 10.323327 9.022073 6.977663 6.151286 7.074042 26 C 11.429384 9.983983 8.067868 7.280571 8.292532 27 C 12.692910 11.309757 9.309413 8.541830 9.489053 28 C 12.954401 11.754107 9.593077 8.827680 9.631560 29 C 11.996844 10.956932 8.703018 7.929656 8.611860 30 C 10.655804 9.585321 7.364324 6.556106 7.278410 31 C 14.325557 13.162922 10.966383 10.222353 10.985771 32 H 1.081421 3.132039 4.446880 5.196535 4.695691 33 H 3.148517 1.079619 2.840615 3.307776 3.990486 34 H 4.204806 3.432463 3.763074 2.779292 2.177088 35 H 5.500417 6.313485 6.124506 5.448738 3.885972 36 H 5.854433 5.209568 2.920536 2.195724 2.682596 37 H 9.631703 7.911722 6.517250 5.675856 6.848780 38 H 11.401162 9.810251 8.084566 7.321164 8.435119 39 H 13.561295 12.092887 10.175910 9.428684 10.427640 40 H 12.389664 11.504454 9.177898 8.429468 8.978917 41 H 9.952241 9.046973 6.758316 5.948877 6.529694 42 H 3.748891 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788499 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577999 4.725467 5.028157 4.300711 3.011112 22 C 4.550534 5.746210 6.170029 5.543926 4.321324 23 C 6.516975 7.745415 8.346843 7.869826 6.701366 24 C 6.626054 7.752110 8.126118 7.481389 6.346064 25 C 7.936933 8.981912 9.239370 8.529373 7.462820 26 C 9.080161 10.170008 10.518233 9.864407 8.779699 27 C 10.307890 11.339400 11.599462 10.899838 9.866923 28 C 10.527094 11.454107 11.548267 10.764498 9.816688 29 C 9.566398 10.420872 10.402883 9.561081 8.664452 30 C 8.233785 9.140548 9.189309 8.369970 7.410605 31 C 11.889027 12.771412 12.805709 12.000233 11.101428 32 H 4.649911 4.727257 4.923512 4.924315 4.783996 33 H 4.002728 5.099205 6.034495 5.994076 5.070066 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972956 4.902971 4.897510 3.936862 2.704989 37 H 7.379701 8.615699 9.295266 8.886340 7.732257 38 H 9.135617 10.295779 10.777321 10.204200 9.074512 39 H 11.203171 12.263679 12.582227 11.917267 10.868130 40 H 9.970381 10.723311 10.567752 9.670061 8.869034 41 H 7.542483 8.372275 8.309775 7.430861 6.521010 42 H 4.049107 4.999167 5.088208 4.177174 2.938360 43 H 4.386522 5.613420 6.099574 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550882 1.469477 0.000000 26 C 6.016255 4.726104 3.019586 2.506319 1.401997 27 C 7.215339 5.984442 4.403696 3.775847 2.422007 28 C 7.410316 6.328383 5.212584 4.262208 2.792952 29 C 6.470663 5.548281 4.965359 3.755847 2.422418 30 C 5.104977 4.163722 3.789350 2.476813 1.402789 31 C 8.789965 7.742476 6.616996 5.692047 4.222812 32 H 6.505125 7.734439 9.815618 9.942703 11.276570 33 H 4.630722 5.276427 6.649939 7.244436 8.693804 34 H 3.896720 4.643877 6.317321 6.653666 8.028050 35 H 6.070261 7.178494 9.313822 9.062782 10.121369 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082170 2.236080 2.935235 38 H 6.195008 4.838307 2.717414 2.744334 2.167417 39 H 8.150474 6.874562 5.061849 4.654278 3.407217 40 H 6.956479 6.193515 5.911471 4.626011 3.408111 41 H 4.478011 3.775659 4.061410 2.666662 2.150177 42 H 2.688191 3.859132 6.044189 5.856432 7.048456 43 H 2.816103 3.508499 5.205159 5.401792 6.721948 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793924 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417723 13.662156 13.869634 12.864642 11.539745 33 H 9.542773 10.898966 11.460599 10.772725 9.399917 34 H 9.059118 10.341377 10.698562 9.849572 8.496918 35 H 11.404583 12.444204 12.336731 11.166869 10.003068 36 H 6.241817 7.314379 7.305738 6.220616 4.922876 37 H 2.885526 4.216257 5.257750 5.294956 4.305858 38 H 1.085040 2.131932 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159208 1.085053 2.150211 41 H 3.399282 3.878489 3.397562 2.148042 1.084645 42 H 8.216022 9.371538 9.511938 8.529291 7.246447 43 H 7.686823 8.948882 9.347467 8.578675 7.255526 31 32 33 34 35 31 C 0.000000 32 H 15.225038 0.000000 33 H 12.881557 4.164418 0.000000 34 H 12.087343 4.931381 3.520852 0.000000 35 H 13.554311 5.497415 6.993171 4.270866 0.000000 36 H 8.622580 6.666578 5.411388 4.528511 5.886481 37 H 6.589149 10.675722 7.276251 7.072712 10.249200 38 H 4.579871 12.424193 9.263825 8.988688 11.694751 39 H 2.670969 14.551885 11.616665 11.170406 13.433139 40 H 2.673383 13.203147 11.407361 10.353085 11.270391 41 H 4.596806 10.787035 8.971700 7.918721 9.102338 42 H 10.835706 4.591917 3.832312 4.507443 6.122403 43 H 10.724708 5.156847 2.778267 4.416800 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591207 2.225688 0.000000 39 H 8.313822 4.664942 2.457232 0.000000 40 H 6.550945 6.319280 4.964623 4.307190 0.000000 41 H 4.121494 4.787339 4.304078 4.963376 2.483628 42 H 2.689307 7.018223 8.358148 10.286418 8.896191 43 H 3.390577 6.029854 7.604326 9.748226 9.141680 41 42 43 41 H 0.000000 42 H 6.546670 0.000000 43 H 6.783314 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396538 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4997931864 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4549942626 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2060 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1930 1812. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 A.U. after 1 cycles NFock= 1 Conv=0.76D-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 0.000000379 -0.000000051 -0.000000154 2 9 -0.000000593 0.000000166 0.000000210 3 9 -0.000000612 0.000000254 0.000000105 4 8 0.000000001 0.000000212 -0.000000206 5 1 0.000000058 0.000000112 -0.000000113 6 7 -0.000000404 0.000000814 -0.000000413 7 7 -0.000000534 0.000000732 -0.000000228 8 7 -0.000000335 0.000000617 -0.000000300 9 7 0.000000191 -0.000000260 0.000000052 10 7 0.000000784 -0.000001063 0.000000408 11 6 -0.000000585 0.000000820 -0.000000313 12 6 -0.000000257 0.000000682 -0.000000416 13 6 -0.000000199 0.000000478 -0.000000250 14 6 -0.000000182 0.000000226 -0.000000033 15 6 -0.000000336 0.000000236 0.000000104 16 6 -0.000000387 0.000000179 0.000000077 17 6 -0.000000637 0.000000125 0.000000176 18 6 -0.000000819 0.000000116 0.000000252 19 6 -0.000000706 0.000000483 0.000000357 20 6 -0.000000500 0.000000183 0.000000233 21 6 -0.000000104 0.000000074 0.000000042 22 6 0.000000156 -0.000000032 -0.000000097 23 6 0.000000570 -0.000000238 -0.000000177 24 6 0.000000422 -0.000000280 -0.000000021 25 6 0.000000503 -0.000000470 0.000000054 26 6 0.000000786 -0.000000562 0.000000011 27 6 0.000000854 -0.000000682 0.000000113 28 6 0.000000637 -0.000000764 0.000000268 29 6 0.000000360 -0.000000715 0.000000309 30 6 0.000000282 -0.000000541 0.000000225 31 6 0.000000752 -0.000000976 0.000000204 32 1 -0.000000763 0.000000931 -0.000000276 33 1 -0.000000059 0.000000624 -0.000000479 34 1 -0.000000244 0.000000189 -0.000000012 35 1 -0.000000932 0.000000194 0.000000415 36 1 -0.000000207 0.000000044 0.000000060 37 1 0.000000743 -0.000000324 -0.000000200 38 1 0.000000896 -0.000000530 -0.000000098 39 1 0.000001030 -0.000000802 0.000000029 40 1 0.000000258 -0.000000738 0.000000398 41 1 0.000000121 -0.000000457 0.000000270 42 1 -0.000000328 0.000000493 -0.000000202 43 1 -0.000000060 0.000000500 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001063 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000061 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 58 Trust test= 0.00D+00 RLast= 4.91D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00000 0.00246 0.00561 0.00636 0.01080 Eigenvalues --- 0.01225 0.01449 0.01487 0.01577 0.01802 Eigenvalues --- 0.01833 0.01887 0.01928 0.02028 0.02062 Eigenvalues --- 0.02066 0.02124 0.02129 0.02166 0.02172 Eigenvalues --- 0.02177 0.02196 0.02198 0.02257 0.02337 Eigenvalues --- 0.02360 0.02415 0.02453 0.02481 0.02561 Eigenvalues --- 0.02613 0.03992 0.04667 0.05492 0.05565 Eigenvalues --- 0.05877 0.06390 0.06559 0.07323 0.07923 Eigenvalues --- 0.08383 0.08627 0.09527 0.12524 0.13087 Eigenvalues --- 0.15162 0.15628 0.15852 0.15926 0.15993 Eigenvalues --- 0.16004 0.16008 0.16039 0.16093 0.16191 Eigenvalues --- 0.16489 0.16690 0.19626 0.21991 0.22535 Eigenvalues --- 0.22878 0.23046 0.23357 0.23736 0.23974 Eigenvalues --- 0.24417 0.24525 0.24789 0.24948 0.25017 Eigenvalues --- 0.25109 0.25561 0.25875 0.26002 0.26624 Eigenvalues --- 0.28810 0.30415 0.33706 0.33954 0.34390 Eigenvalues --- 0.34721 0.34907 0.35172 0.35290 0.35305 Eigenvalues --- 0.35363 0.35384 0.35546 0.35723 0.35822 Eigenvalues --- 0.36025 0.36277 0.36676 0.37166 0.40813 Eigenvalues --- 0.41128 0.41372 0.41854 0.42328 0.42974 Eigenvalues --- 0.43880 0.44656 0.44821 0.45368 0.45883 Eigenvalues --- 0.46421 0.46631 0.46940 0.48028 0.48810 Eigenvalues --- 0.50353 0.51828 0.52287 0.52722 0.53512 Eigenvalues --- 0.53827 0.54345 0.55516 0.56576 0.59983 Eigenvalues --- 0.65873 1.23476 1.62634 Eigenvalue 1 is 2.91D-06 Eigenvector: D81 D82 D79 D80 D77 1 -0.51090 -0.50545 -0.47710 -0.47164 -0.05258 D86 D84 D47 D4 D45 1 -0.05115 -0.04569 -0.04543 0.04407 -0.03828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.11363594D-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: 0.04203 0.95797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 -0.00000 0.00000 -0.00000 0.00000 3.36026 R2 3.19022 -0.00000 0.00000 -0.00000 -0.00000 3.19022 R3 2.54815 0.00000 -0.00000 0.00000 0.00000 2.54815 R4 2.59229 -0.00000 -0.00000 0.00000 0.00000 2.59229 R5 1.82725 -0.00000 -0.00000 0.00000 0.00000 1.82725 R6 2.66714 0.00000 0.00000 -0.00000 0.00000 2.66714 R7 2.56903 -0.00000 0.00000 -0.00000 0.00000 2.56903 R8 2.49446 -0.00000 -0.00000 0.00000 -0.00000 2.49446 R9 2.55396 0.00000 -0.00000 0.00000 0.00000 2.55396 R10 2.49478 0.00000 -0.00000 0.00000 -0.00000 2.49478 R11 2.54482 0.00000 0.00000 -0.00000 0.00000 2.54482 R12 2.71851 0.00000 -0.00000 0.00000 0.00000 2.71851 R13 2.53484 -0.00000 -0.00000 0.00000 0.00000 2.53484 R14 2.53129 -0.00000 0.00000 -0.00000 -0.00000 2.53129 R15 2.19747 0.00000 -0.00000 0.00000 -0.00000 2.19747 R16 2.04359 -0.00000 0.00000 -0.00000 0.00000 2.04359 R17 2.04018 0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92698 -0.00000 0.00000 0.00000 0.00000 2.92698 R19 2.05549 -0.00000 -0.00000 0.00000 0.00000 2.05549 R20 2.06472 -0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95376 0.00000 -0.00000 -0.00000 -0.00000 2.95376 R22 2.78763 -0.00000 -0.00000 0.00000 0.00000 2.78763 R23 2.64032 0.00000 -0.00000 -0.00000 -0.00000 2.64032 R24 2.63684 0.00000 -0.00000 0.00000 0.00000 2.63684 R25 2.62436 0.00000 0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R27 2.64345 0.00000 0.00000 -0.00000 -0.00000 2.64345 R28 2.61070 0.00000 -0.00000 0.00000 -0.00000 2.61070 R29 2.06004 0.00000 0.00000 -0.00000 -0.00000 2.06004 R30 2.58507 0.00000 -0.00000 0.00000 0.00000 2.58507 R31 2.61351 -0.00000 -0.00000 0.00000 -0.00000 2.61351 R32 2.04971 -0.00000 -0.00000 0.00000 0.00000 2.04971 R33 2.65045 -0.00000 0.00000 -0.00000 0.00000 2.65045 R34 2.04501 -0.00000 0.00000 -0.00000 0.00000 2.04501 R35 2.77691 -0.00000 0.00000 -0.00000 0.00000 2.77691 R36 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R37 2.65089 -0.00000 -0.00000 0.00000 -0.00000 2.65089 R38 2.62051 -0.00000 0.00000 -0.00000 0.00000 2.62051 R39 2.05043 -0.00000 0.00000 -0.00000 0.00000 2.05043 R40 2.64911 -0.00000 0.00000 -0.00000 -0.00000 2.64911 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 -0.00000 0.00000 -0.00000 -0.00000 2.65033 R43 2.70204 -0.00000 0.00000 -0.00000 -0.00000 2.70204 R44 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R45 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R46 2.04968 -0.00000 -0.00000 0.00000 0.00000 2.04968 A1 1.55103 -0.00000 -0.00000 0.00000 -0.00000 1.55103 A2 1.90083 -0.00000 -0.00000 -0.00000 -0.00000 1.90083 A3 1.78705 -0.00000 -0.00000 0.00000 0.00000 1.78705 A4 1.78447 -0.00000 -0.00000 0.00000 0.00000 1.78447 A5 1.91671 -0.00000 -0.00000 0.00000 0.00000 1.91671 A6 2.10902 0.00000 -0.00000 0.00000 -0.00000 2.10902 A7 2.24911 -0.00000 0.00000 -0.00000 0.00000 2.24911 A8 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A9 2.01136 0.00000 0.00000 -0.00000 -0.00000 2.01136 A10 2.15077 -0.00000 -0.00000 0.00000 -0.00000 2.15077 A11 2.12102 -0.00000 0.00000 -0.00000 0.00000 2.12102 A12 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A13 2.21936 -0.00000 -0.00000 0.00000 0.00000 2.21936 A14 2.13876 -0.00000 -0.00000 0.00000 -0.00000 2.13876 A15 1.93081 0.00000 0.00000 -0.00000 0.00000 1.93081 A16 1.88049 0.00000 -0.00000 -0.00000 -0.00000 1.88049 A17 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A18 1.92854 0.00000 -0.00000 -0.00000 -0.00000 1.92854 A19 1.88931 -0.00000 -0.00000 0.00000 0.00000 1.88931 A20 1.91747 0.00000 -0.00000 0.00000 -0.00000 1.91747 A21 1.82851 -0.00000 -0.00000 0.00000 -0.00000 1.82851 A22 1.95349 0.00000 -0.00000 0.00000 -0.00000 1.95349 A23 1.96026 -0.00000 -0.00000 -0.00000 -0.00000 1.96026 A24 1.90570 -0.00000 -0.00000 0.00000 -0.00000 1.90570 A25 1.94711 0.00000 -0.00000 -0.00000 -0.00000 1.94711 A26 1.86949 0.00000 0.00000 0.00000 0.00000 1.86949 A27 2.08515 0.00000 -0.00000 0.00000 0.00000 2.08515 A28 2.12375 -0.00000 -0.00000 0.00000 0.00000 2.12375 A29 2.06941 0.00000 0.00000 -0.00000 -0.00000 2.06941 A30 2.07560 -0.00000 0.00000 -0.00000 0.00000 2.07560 A31 2.13280 0.00000 -0.00000 0.00000 -0.00000 2.13280 A32 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 A33 2.06716 0.00000 0.00000 -0.00000 -0.00000 2.06716 A34 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A35 2.12384 -0.00000 -0.00000 0.00000 0.00000 2.12384 A36 2.06820 0.00000 -0.00000 0.00000 -0.00000 2.06820 A37 2.06723 -0.00000 0.00000 -0.00000 0.00000 2.06723 A38 2.14658 -0.00000 0.00000 -0.00000 0.00000 2.14658 A39 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A40 2.05565 -0.00000 0.00000 -0.00000 -0.00000 2.05565 A41 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A42 2.12842 0.00000 -0.00000 0.00000 0.00000 2.12842 A43 2.22259 -0.00000 -0.00000 0.00000 -0.00000 2.22259 A44 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04760 A45 2.01299 0.00000 -0.00000 0.00000 -0.00000 2.01299 A46 1.96756 0.00000 0.00000 -0.00000 -0.00000 1.96756 A47 2.19511 -0.00000 -0.00000 0.00000 -0.00000 2.19511 A48 2.11912 0.00000 -0.00000 0.00000 -0.00000 2.11912 A49 1.95000 0.00000 -0.00000 0.00000 -0.00000 1.95000 A50 2.10202 -0.00000 0.00000 0.00000 0.00000 2.10202 A51 2.23105 -0.00000 -0.00000 -0.00000 -0.00000 2.23105 A52 2.00000 -0.00000 0.00000 0.00000 0.00000 2.00000 A53 2.09664 0.00000 0.00000 -0.00000 0.00000 2.09664 A54 2.18645 -0.00000 -0.00000 -0.00000 -0.00000 2.18645 A55 2.12165 -0.00000 -0.00000 -0.00000 -0.00000 2.12165 A56 2.07935 0.00000 -0.00000 0.00000 0.00000 2.07935 A57 2.08218 -0.00000 0.00000 -0.00000 0.00000 2.08218 A58 2.10434 0.00000 -0.00000 -0.00000 -0.00000 2.10434 A59 2.10718 -0.00000 -0.00000 -0.00000 -0.00000 2.10718 A60 2.07160 -0.00000 0.00000 0.00000 0.00000 2.07160 A61 2.08803 -0.00000 -0.00000 0.00000 -0.00000 2.08803 A62 2.10190 -0.00000 0.00000 -0.00000 0.00000 2.10190 A63 2.09325 0.00000 -0.00000 0.00000 0.00000 2.09325 A64 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A65 2.09105 -0.00000 -0.00000 -0.00000 -0.00000 2.09105 A66 2.09284 0.00000 0.00000 -0.00000 -0.00000 2.09284 A67 2.08745 0.00000 0.00000 -0.00000 -0.00000 2.08745 A68 2.09291 0.00000 -0.00000 0.00000 0.00000 2.09291 A69 2.10282 -0.00000 0.00000 -0.00000 0.00000 2.10282 A70 2.10506 -0.00000 -0.00000 -0.00000 -0.00000 2.10506 A71 2.07833 0.00000 -0.00000 0.00000 0.00000 2.07833 A72 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A73 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 A74 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D1 -0.00726 -0.00000 -0.00000 -0.00000 -0.00000 -0.00726 D2 3.07784 -0.00000 -0.00000 -0.00000 -0.00000 3.07784 D3 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D4 3.12662 0.00000 -0.00000 0.00000 -0.00000 3.12662 D5 -2.87952 0.00000 -0.00000 -0.00000 -0.00000 -2.87952 D6 -0.81658 -0.00000 -0.00000 -0.00000 -0.00000 -0.81658 D7 1.28720 0.00000 -0.00000 0.00000 -0.00000 1.28720 D8 0.00370 -0.00000 0.00000 -0.00000 0.00000 0.00370 D9 3.13641 -0.00000 0.00000 -0.00000 -0.00000 3.13641 D10 -0.01131 0.00000 -0.00000 0.00000 -0.00000 -0.01131 D11 3.12981 0.00000 0.00000 -0.00000 -0.00000 3.12981 D12 -0.01206 -0.00000 0.00000 0.00000 0.00000 -0.01206 D13 -3.02690 -0.00000 0.00000 -0.00000 -0.00000 -3.02690 D14 0.00516 0.00000 -0.00000 0.00000 -0.00000 0.00516 D15 -3.12772 0.00000 0.00000 -0.00000 0.00000 -3.12772 D16 0.01550 0.00000 0.00000 -0.00000 -0.00000 0.01550 D17 -3.12565 0.00000 -0.00000 0.00000 0.00000 -3.12565 D18 3.01723 0.00000 -0.00000 0.00000 0.00000 3.01723 D19 -0.12391 0.00000 -0.00000 0.00000 0.00000 -0.12391 D20 1.75012 0.00000 0.00000 0.00000 0.00000 1.75012 D21 -0.35969 0.00000 0.00000 0.00000 0.00000 -0.35969 D22 -2.44819 0.00000 0.00000 0.00000 0.00000 -2.44819 D23 -1.23814 0.00000 0.00000 -0.00000 0.00000 -1.23814 D24 2.93524 0.00000 0.00000 -0.00000 0.00000 2.93524 D25 0.84674 0.00000 0.00000 -0.00000 0.00000 0.84674 D26 0.01244 0.00000 0.00000 0.00000 0.00000 0.01244 D27 -3.07544 0.00000 0.00000 0.00000 0.00000 -3.07544 D28 -0.01246 -0.00000 -0.00000 -0.00000 -0.00000 -0.01246 D29 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D30 1.20773 -0.00000 0.00000 -0.00000 0.00000 1.20773 D31 -0.88738 -0.00000 0.00000 -0.00000 0.00000 -0.88738 D32 -2.95035 -0.00000 0.00000 -0.00000 -0.00000 -2.95035 D33 -2.99444 0.00000 0.00000 -0.00000 -0.00000 -2.99444 D34 1.19364 -0.00000 0.00000 -0.00000 0.00000 1.19364 D35 -0.86933 0.00000 0.00000 -0.00000 -0.00000 -0.86933 D36 -0.89401 0.00000 0.00000 -0.00000 -0.00000 -0.89401 D37 -2.98913 -0.00000 0.00000 -0.00000 0.00000 -2.98913 D38 1.23109 0.00000 -0.00000 -0.00000 -0.00000 1.23109 D39 -0.08429 0.00000 -0.00000 -0.00000 -0.00000 -0.08429 D40 -3.11844 0.00000 -0.00000 -0.00000 -0.00000 -3.11844 D41 1.93211 -0.00000 -0.00000 -0.00000 -0.00000 1.93211 D42 -1.10205 -0.00000 -0.00000 -0.00000 -0.00000 -1.10205 D43 -2.24009 -0.00000 -0.00000 -0.00000 -0.00000 -2.24009 D44 1.00894 -0.00000 -0.00000 -0.00000 -0.00000 1.00894 D45 0.13404 0.00000 0.00000 0.00000 0.00000 0.13404 D46 -3.00955 0.00000 0.00000 0.00000 0.00000 -3.00955 D47 -1.91297 0.00000 0.00000 0.00000 0.00000 -1.91297 D48 1.22663 0.00000 0.00000 0.00000 0.00000 1.22663 D49 2.28567 0.00000 0.00000 0.00000 0.00000 2.28567 D50 -0.85792 0.00000 0.00000 0.00000 0.00000 -0.85792 D51 -3.06400 0.00000 0.00000 -0.00000 0.00000 -3.06400 D52 0.00990 0.00000 0.00000 0.00000 0.00000 0.00990 D53 -0.02649 0.00000 0.00000 -0.00000 -0.00000 -0.02649 D54 3.04741 -0.00000 0.00000 -0.00000 0.00000 3.04741 D55 0.02297 -0.00000 -0.00000 -0.00000 -0.00000 0.02297 D56 3.11062 -0.00000 -0.00000 0.00000 -0.00000 3.11062 D57 -3.01212 -0.00000 0.00000 -0.00000 -0.00000 -3.01212 D58 0.07553 -0.00000 -0.00000 0.00000 -0.00000 0.07553 D59 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13736 D60 -0.05393 -0.00000 0.00000 -0.00000 0.00000 -0.05393 D61 0.06111 0.00000 -0.00000 -0.00000 -0.00000 0.06111 D62 -3.13018 0.00000 0.00000 -0.00000 -0.00000 -3.13018 D63 -3.10520 0.00000 -0.00000 0.00000 0.00000 -3.10520 D64 0.08696 0.00000 -0.00000 -0.00000 -0.00000 0.08696 D65 0.08676 -0.00000 -0.00000 0.00000 -0.00000 0.08676 D66 -3.00426 -0.00000 -0.00000 -0.00000 -0.00000 -3.00426 D67 -0.03786 0.00000 0.00000 -0.00000 0.00000 -0.03786 D68 3.05071 0.00000 0.00000 0.00000 0.00000 3.05071 D69 3.04351 -0.00000 -0.00000 0.00000 0.00000 3.04351 D70 -0.04286 0.00000 0.00000 -0.00000 0.00000 -0.04286 D71 0.06879 0.00000 -0.00000 -0.00000 -0.00000 0.06879 D72 -3.13387 -0.00000 -0.00000 -0.00000 -0.00000 -3.13387 D73 -3.07084 0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.00968 0.00000 -0.00000 -0.00000 -0.00000 0.00968 D75 0.00682 -0.00000 -0.00000 0.00000 0.00000 0.00682 D76 3.13399 0.00000 -0.00000 0.00000 -0.00000 3.13399 D77 -3.11811 -0.00000 0.00000 0.00000 0.00000 -3.11811 D78 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D79 -2.99518 0.00000 0.00000 -0.00000 0.00000 -2.99517 D80 0.14409 0.00000 0.00000 -0.00000 0.00000 0.14410 D81 0.16158 0.00000 0.00000 -0.00000 0.00000 0.16158 D82 -2.98234 0.00000 0.00000 -0.00000 0.00000 -2.98234 D83 -3.13921 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D84 0.01441 0.00000 0.00000 -0.00000 0.00000 0.01441 D85 0.00471 -0.00000 0.00000 -0.00000 0.00000 0.00471 D86 -3.12485 0.00000 0.00000 -0.00000 0.00000 -3.12485 D87 3.13948 -0.00000 -0.00000 0.00000 0.00000 3.13948 D88 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D89 -0.00438 -0.00000 -0.00000 0.00000 -0.00000 -0.00438 D90 3.13911 0.00000 -0.00000 0.00000 -0.00000 3.13911 D91 -0.00181 0.00000 -0.00000 0.00000 -0.00000 -0.00181 D92 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D93 3.12799 -0.00000 -0.00000 0.00000 -0.00000 3.12799 D94 -0.00947 -0.00000 -0.00000 0.00000 -0.00000 -0.00947 D95 -0.00147 -0.00000 -0.00000 0.00000 -0.00000 -0.00147 D96 -3.14115 -0.00000 -0.00000 0.00000 0.00000 -3.14115 D97 3.13602 -0.00000 -0.00000 0.00000 -0.00000 3.13602 D98 -0.00367 -0.00000 -0.00000 0.00000 -0.00000 -0.00367 D99 0.00179 -0.00000 0.00000 -0.00000 0.00000 0.00179 D100 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D101 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D102 -0.00168 -0.00000 -0.00000 -0.00000 -0.00000 -0.00168 D103 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D104 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D105 -3.13887 0.00000 0.00000 -0.00000 0.00000 -3.13887 D106 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.748524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183379 5.330483 7.762776 2 9 0 -0.085434 7.402316 1.271808 3 9 0 2.977810 10.137397 4.855357 4 8 0 2.686756 5.905089 5.076837 5 1 0 1.737214 5.731747 5.019504 6 7 0 4.841355 6.199043 1.554289 7 7 0 4.816780 8.211951 2.588408 8 7 0 4.679063 7.212155 3.487291 9 7 0 1.868453 7.711925 8.779726 10 7 0 -0.065137 9.160822 15.984449 11 6 0 4.913713 7.552488 1.448849 12 6 0 4.684529 6.024119 2.853227 13 6 0 4.398431 7.496480 4.869281 14 6 0 2.892468 7.298140 5.172279 15 6 0 2.048348 8.086318 4.118995 16 6 0 1.300383 7.382515 3.171700 17 6 0 0.629437 8.091637 2.183970 18 6 0 0.632472 9.490143 2.152828 19 6 0 1.408763 10.168289 3.072661 20 6 0 2.117865 9.476108 4.015726 21 6 0 2.532537 7.827719 6.501215 22 6 0 2.184414 7.103450 7.626807 23 6 0 1.763776 5.489006 9.390291 24 6 0 1.641518 6.834695 9.766253 25 6 0 1.279410 7.311333 11.108288 26 6 0 1.204759 6.437415 12.202038 27 6 0 0.858220 6.909001 13.459212 28 6 0 0.582615 8.272000 13.636563 29 6 0 0.658045 9.155942 12.550312 30 6 0 1.004941 8.673833 11.298227 31 6 0 0.225462 8.762348 14.931361 32 1 0 5.049360 8.067159 0.507475 33 1 0 4.572563 5.086240 3.376126 34 1 0 1.275539 6.299606 3.144243 35 1 0 -0.014669 9.994915 1.435341 36 1 0 2.538631 8.905149 6.626076 37 1 0 1.608858 4.611581 10.004472 38 1 0 1.427400 5.381967 12.084681 39 1 0 0.803229 6.231094 14.304451 40 1 0 0.443710 10.209816 12.694358 41 1 0 1.066025 9.347127 10.450054 42 1 0 4.693553 8.525396 5.062595 43 1 0 4.968456 6.820043 5.510597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181411 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808135 4.489773 4.579932 0.966937 0.000000 6 N 6.809152 5.079459 5.466304 4.139692 4.675657 7 N 6.481647 5.140102 3.496886 4.006356 4.641698 8 N 5.296122 5.257847 3.650055 2.864326 3.632322 9 N 2.608569 7.764171 4.744920 4.200674 4.251776 10 N 9.344690 14.817374 11.578857 11.711051 11.629147 11 C 7.228950 5.004534 4.694014 4.564599 5.114179 12 C 5.553428 5.210840 4.882670 2.991606 3.669456 13 C 4.239141 5.749411 2.998799 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570559 3.623169 2.369189 2.466330 2.540024 16 C 5.105732 2.351695 3.638384 2.781073 2.515995 17 C 6.415745 1.348422 4.103206 4.169200 3.851817 18 C 7.153992 2.377100 3.636373 5.061869 4.854258 19 C 6.782447 3.623024 2.375051 4.881072 4.856025 20 C 5.588461 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863568 2.870841 2.397736 2.687211 22 C 1.778174 6.754816 4.185122 2.861951 2.979864 23 C 1.688194 8.543424 6.606591 4.430677 4.377603 24 C 2.563238 8.686780 6.067159 4.893599 4.874145 25 C 3.991663 9.931133 7.068971 6.351105 6.306978 26 C 4.678679 11.048328 8.414708 7.297134 7.236731 27 C 6.057817 12.233833 9.430882 8.638032 8.566635 28 C 6.761386 12.413291 9.291192 9.126806 9.057577 29 C 6.315163 11.438208 8.096722 8.398603 8.342829 30 C 5.006607 10.165370 6.895275 7.014281 6.972407 31 C 8.185337 13.730612 10.535276 10.551471 10.474486 32 H 8.266961 5.233768 5.242259 5.579921 6.064888 33 H 5.001055 5.611532 5.499595 2.668182 3.340146 34 H 4.805645 2.564026 4.533683 2.425304 2.013010 35 H 8.162400 2.598715 4.546619 6.106134 5.838657 36 H 3.767829 6.149179 2.201536 3.379710 3.646070 37 H 2.423240 9.322996 7.676071 5.207362 5.110886 38 H 4.387825 11.103544 8.790962 7.139293 7.080611 39 H 6.746067 13.115307 10.453392 9.423525 9.345156 40 H 7.152261 11.774408 8.238741 9.032638 8.979401 41 H 4.960179 9.452425 5.964904 6.583757 6.558380 42 H 4.878466 6.202426 2.363317 3.300522 4.067712 43 H 3.879145 6.621795 3.923881 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958259 6.875687 6.013249 0.000000 10 N 15.526600 14.289415 13.508652 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448604 12 C 1.320012 2.207765 1.346662 6.775128 14.311787 13 C 3.587297 2.426787 1.438573 4.662486 12.092991 14 C 4.253943 3.348793 2.457335 3.772731 11.363100 15 C 4.235612 3.165864 2.843215 4.679204 12.100016 16 C 4.068797 3.659678 3.397661 5.646341 13.007442 17 C 4.660328 4.208549 4.344145 6.721855 13.859250 18 C 5.376270 4.396810 4.831658 6.971763 13.853117 19 C 5.462880 3.959336 4.427811 6.230219 13.034632 20 C 4.920897 3.304462 3.458968 5.086281 12.170261 21 C 5.696955 4.547027 3.751030 2.376137 9.922541 22 C 6.689751 5.791683 4.834323 1.341377 8.896260 23 C 8.448584 7.937309 6.805405 2.307621 7.765956 24 C 8.836253 7.968725 6.985307 1.339503 6.854888 25 C 10.256877 9.268896 8.345481 2.435086 5.385663 26 C 11.254164 10.421974 9.413704 3.711750 4.830757 27 C 12.573647 11.642262 10.683162 4.854158 3.507151 28 C 12.977495 11.831884 10.995994 5.055288 2.592712 29 C 12.130781 10.836315 10.103724 4.215162 3.509461 30 C 10.760436 9.518634 8.754792 2.830860 4.831449 31 C 14.381344 13.180729 12.377576 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336796 33 H 2.151667 3.232678 2.131482 6.588271 14.038528 34 H 3.905523 4.062808 3.540396 5.839936 13.223270 35 H 6.164719 5.277445 5.829697 7.918218 14.573085 36 H 6.192622 4.687563 4.159284 2.551692 9.717208 37 H 9.185568 8.845984 7.659164 3.343580 7.697920 38 H 11.100083 10.472626 9.372193 4.067672 5.631661 39 H 13.374383 12.541852 11.532368 5.818088 3.487084 40 H 12.630389 11.191310 10.568550 4.857334 3.490561 41 H 10.163571 8.784205 8.129711 2.471391 5.651882 42 H 4.212123 2.497005 2.050950 4.739197 11.930456 43 H 4.006765 3.240308 2.081169 4.592677 11.854024 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195719 1.548893 0.000000 15 C 3.952844 3.578307 2.536480 1.563065 0.000000 16 C 4.006653 3.660480 3.534498 2.558158 1.397196 17 C 4.380195 4.600685 4.665878 3.831571 2.399511 18 C 4.751749 5.378015 5.053341 4.362286 2.800221 19 C 4.665175 5.287054 4.393691 3.853250 2.416297 20 C 4.255107 4.455940 3.138227 2.584796 1.395355 21 C 5.592151 4.603461 2.500897 1.475152 2.444644 22 C 6.768891 5.495690 3.558131 2.562021 3.645448 23 C 8.789003 7.179857 5.604541 4.726366 5.883330 24 C 8.966700 7.596505 5.658521 4.783749 5.798586 25 C 10.323327 9.022072 6.977662 6.151286 7.074043 26 C 11.429383 9.983981 8.067867 7.280571 8.292533 27 C 12.692909 11.309756 9.309411 8.541830 9.489054 28 C 12.954401 11.754106 9.593076 8.827680 9.631561 29 C 11.996844 10.956932 8.703019 7.929656 8.611861 30 C 10.655805 9.585321 7.364325 6.556106 7.278410 31 C 14.325557 13.162921 10.966382 10.222353 10.985772 32 H 1.081421 3.132039 4.446880 5.196535 4.695691 33 H 3.148517 1.079619 2.840615 3.307776 3.990486 34 H 4.204805 3.432462 3.763073 2.779292 2.177088 35 H 5.500417 6.313484 6.124506 5.448738 3.885972 36 H 5.854433 5.209569 2.920536 2.195724 2.682596 37 H 9.631702 7.911721 6.517250 5.675856 6.848780 38 H 11.401161 9.810249 8.084564 7.321164 8.435119 39 H 13.561294 12.092885 10.175908 9.428684 10.427641 40 H 12.389665 11.504454 9.177899 8.429468 8.978918 41 H 9.952242 9.046974 6.758317 5.948878 6.529694 42 H 3.748891 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788499 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577999 4.725467 5.028157 4.300711 3.011112 22 C 4.550535 5.746211 6.170030 5.543926 4.321325 23 C 6.516976 7.745416 8.346844 7.869827 6.701367 24 C 6.626055 7.752111 8.126119 7.481390 6.346065 25 C 7.936934 8.981914 9.239372 8.529374 7.462821 26 C 9.080162 10.170011 10.518235 9.864409 8.779700 27 C 10.307891 11.339403 11.599464 10.899840 9.866924 28 C 10.527095 11.454109 11.548269 10.764500 9.816689 29 C 9.566399 10.420874 10.402885 9.561082 8.664453 30 C 8.233786 9.140549 9.189310 8.369971 7.410606 31 C 11.889029 12.771414 12.805711 12.000234 11.101429 32 H 4.649910 4.727256 4.923512 4.924315 4.783997 33 H 4.002728 5.099204 6.034495 5.994076 5.070066 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972956 4.902971 4.897510 3.936862 2.704989 37 H 7.379702 8.615701 9.295268 8.886341 7.732257 38 H 9.135619 10.295782 10.777324 10.204201 9.074512 39 H 11.203173 12.263681 12.582229 11.917268 10.868131 40 H 9.970382 10.723312 10.567753 9.670062 8.869035 41 H 7.542483 8.372276 8.309776 7.430861 6.521011 42 H 4.049107 4.999167 5.088208 4.177174 2.938360 43 H 4.386522 5.613419 6.099574 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550882 1.469477 0.000000 26 C 6.016255 4.726104 3.019586 2.506319 1.401997 27 C 7.215339 5.984442 4.403696 3.775847 2.422007 28 C 7.410316 6.328383 5.212583 4.262208 2.792952 29 C 6.470663 5.548281 4.965359 3.755847 2.422418 30 C 5.104977 4.163722 3.789350 2.476813 1.402789 31 C 8.789965 7.742476 6.616996 5.692046 4.222812 32 H 6.505125 7.734439 9.815618 9.942703 11.276570 33 H 4.630722 5.276427 6.649938 7.244435 8.693803 34 H 3.896721 4.643878 6.317322 6.653667 8.028051 35 H 6.070262 7.178495 9.313824 9.062783 10.121371 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082170 2.236080 2.935235 38 H 6.195008 4.838306 2.717415 2.744334 2.167417 39 H 8.150474 6.874562 5.061849 4.654278 3.407217 40 H 6.956480 6.193515 5.911470 4.626011 3.408111 41 H 4.478012 3.775659 4.061410 2.666662 2.150177 42 H 2.688191 3.859131 6.044188 5.856431 7.048455 43 H 2.816103 3.508498 5.205157 5.401791 6.721947 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793924 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417722 13.662155 13.869633 12.864642 11.539745 33 H 9.542772 10.898964 11.460598 10.772725 9.399916 34 H 9.059119 10.341378 10.698564 9.849573 8.496919 35 H 11.404585 12.444207 12.336734 11.166871 10.003069 36 H 6.241817 7.314379 7.305738 6.220617 4.922876 37 H 2.885526 4.216257 5.257749 5.294956 4.305857 38 H 1.085040 2.131932 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159208 1.085053 2.150211 41 H 3.399282 3.878489 3.397562 2.148042 1.084645 42 H 8.216020 9.371536 9.511937 8.529292 7.246447 43 H 7.686820 8.948880 9.347466 8.578675 7.255526 31 32 33 34 35 31 C 0.000000 32 H 15.225037 0.000000 33 H 12.881556 4.164418 0.000000 34 H 12.087345 4.931381 3.520851 0.000000 35 H 13.554314 5.497415 6.993170 4.270866 0.000000 36 H 8.622580 6.666579 5.411388 4.528512 5.886481 37 H 6.589149 10.675722 7.276250 7.072713 10.249202 38 H 4.579871 12.424192 9.263823 8.988690 11.694754 39 H 2.670969 14.551884 11.616663 11.170408 13.433142 40 H 2.673383 13.203148 11.407361 10.353085 11.270392 41 H 4.596806 10.787036 8.971701 7.918722 9.102339 42 H 10.835706 4.591917 3.832312 4.507443 6.122403 43 H 10.724707 5.156847 2.778267 4.416800 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591207 2.225688 0.000000 39 H 8.313822 4.664942 2.457232 0.000000 40 H 6.550946 6.319280 4.964623 4.307190 0.000000 41 H 4.121495 4.787338 4.304078 4.963376 2.483628 42 H 2.689308 7.018222 8.358145 10.286416 8.896192 43 H 3.390577 6.029853 7.604323 9.748223 9.141680 41 42 43 41 H 0.000000 42 H 6.546672 0.000000 43 H 6.783315 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396538 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4997744004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4549754757 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3309 1153. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2130 424. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 A.U. after 4 cycles NFock= 4 Conv=0.28D-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 0.000000394 -0.000000061 -0.000000192 2 9 -0.000000597 0.000000174 0.000000229 3 9 -0.000000595 0.000000257 0.000000098 4 8 0.000000023 0.000000225 -0.000000204 5 1 0.000000043 0.000000108 -0.000000111 6 7 -0.000000404 0.000000813 -0.000000412 7 7 -0.000000561 0.000000731 -0.000000234 8 7 -0.000000325 0.000000623 -0.000000304 9 7 0.000000189 -0.000000208 0.000000061 10 7 0.000000784 -0.000001063 0.000000391 11 6 -0.000000595 0.000000822 -0.000000308 12 6 -0.000000237 0.000000682 -0.000000413 13 6 -0.000000205 0.000000478 -0.000000258 14 6 -0.000000155 0.000000212 -0.000000085 15 6 -0.000000353 0.000000265 0.000000071 16 6 -0.000000391 0.000000178 0.000000069 17 6 -0.000000609 0.000000168 0.000000192 18 6 -0.000000783 0.000000203 0.000000316 19 6 -0.000000738 0.000000247 0.000000340 20 6 -0.000000543 0.000000263 0.000000186 21 6 -0.000000084 0.000000093 0.000000000 22 6 0.000000150 -0.000000068 -0.000000068 23 6 0.000000557 -0.000000243 -0.000000141 24 6 0.000000410 -0.000000312 -0.000000003 25 6 0.000000502 -0.000000469 0.000000059 26 6 0.000000736 -0.000000572 -0.000000000 27 6 0.000000810 -0.000000734 0.000000088 28 6 0.000000645 -0.000000776 0.000000240 29 6 0.000000413 -0.000000681 0.000000288 30 6 0.000000338 -0.000000533 0.000000225 31 6 0.000000729 -0.000000946 0.000000296 32 1 -0.000000768 0.000000930 -0.000000276 33 1 -0.000000053 0.000000622 -0.000000477 34 1 -0.000000240 0.000000191 -0.000000011 35 1 -0.000000931 0.000000178 0.000000435 36 1 -0.000000207 0.000000069 0.000000068 37 1 0.000000738 -0.000000337 -0.000000193 38 1 0.000000864 -0.000000539 -0.000000105 39 1 0.000000994 -0.000000810 0.000000034 40 1 0.000000285 -0.000000722 0.000000410 41 1 0.000000153 -0.000000449 0.000000274 42 1 -0.000000331 0.000000497 -0.000000199 43 1 -0.000000053 0.000000495 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001063 RMS 0.000000451 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 0.000000008 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 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 59 DE= 1.09D-11 DEPred=-2.75D-12 R=-3.97D+00 Trust test=-3.97D+00 RLast= 4.84D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00008 0.00049 0.00339 0.00563 0.01072 Eigenvalues --- 0.01199 0.01352 0.01474 0.01575 0.01800 Eigenvalues --- 0.01833 0.01866 0.01955 0.02027 0.02060 Eigenvalues --- 0.02063 0.02089 0.02124 0.02129 0.02167 Eigenvalues --- 0.02172 0.02180 0.02196 0.02201 0.02304 Eigenvalues --- 0.02356 0.02397 0.02437 0.02457 0.02543 Eigenvalues --- 0.02595 0.03955 0.04613 0.05446 0.05528 Eigenvalues --- 0.05702 0.06392 0.06564 0.07280 0.07416 Eigenvalues --- 0.07945 0.08383 0.09138 0.12478 0.12750 Eigenvalues --- 0.14557 0.15199 0.15742 0.15869 0.15983 Eigenvalues --- 0.15993 0.16005 0.16007 0.16058 0.16126 Eigenvalues --- 0.16229 0.16370 0.18508 0.21052 0.21998 Eigenvalues --- 0.22669 0.23050 0.23324 0.23560 0.23796 Eigenvalues --- 0.23971 0.24449 0.24725 0.24789 0.24965 Eigenvalues --- 0.25113 0.25465 0.25815 0.25947 0.26134 Eigenvalues --- 0.27077 0.30088 0.31642 0.33939 0.34296 Eigenvalues --- 0.34406 0.34903 0.35053 0.35264 0.35300 Eigenvalues --- 0.35326 0.35381 0.35427 0.35537 0.35738 Eigenvalues --- 0.35931 0.36089 0.36278 0.37208 0.40050 Eigenvalues --- 0.40731 0.41335 0.41910 0.42031 0.42346 Eigenvalues --- 0.43179 0.44047 0.44642 0.44906 0.45423 Eigenvalues --- 0.45940 0.46433 0.46590 0.46970 0.48617 Eigenvalues --- 0.48785 0.51449 0.52204 0.52413 0.53124 Eigenvalues --- 0.53587 0.53889 0.54541 0.56601 0.57078 Eigenvalues --- 0.59893 0.66615 1.26171 Eigenvalue 1 is 7.56D-05 Eigenvector: D7 D5 D6 D82 D81 1 0.42444 0.35958 0.33858 -0.28495 -0.28427 D80 D79 D19 D18 D13 1 -0.25347 -0.25278 -0.17597 -0.13959 0.13224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.22352634D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99589 0.00411 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 -0.00000 -0.00000 -0.00000 -0.00000 3.36026 R2 3.19022 -0.00000 0.00000 0.00000 0.00000 3.19022 R3 2.54815 0.00000 -0.00000 0.00000 0.00000 2.54815 R4 2.59229 -0.00000 -0.00000 -0.00000 -0.00000 2.59229 R5 1.82725 -0.00000 -0.00000 -0.00000 -0.00000 1.82725 R6 2.66714 -0.00000 -0.00000 -0.00000 -0.00000 2.66714 R7 2.56903 -0.00000 -0.00000 -0.00000 -0.00000 2.56903 R8 2.49446 -0.00000 0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 0.00000 -0.00000 0.00000 0.00000 2.55396 R10 2.49478 0.00000 0.00000 0.00000 0.00000 2.49478 R11 2.54482 0.00000 -0.00000 -0.00000 -0.00000 2.54482 R12 2.71851 -0.00000 -0.00000 -0.00000 -0.00000 2.71851 R13 2.53484 0.00000 -0.00000 -0.00000 -0.00000 2.53484 R14 2.53129 -0.00000 0.00000 -0.00000 -0.00000 2.53129 R15 2.19747 0.00000 0.00000 0.00000 0.00000 2.19747 R16 2.04359 -0.00000 -0.00000 -0.00000 -0.00000 2.04359 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92698 0.00000 -0.00000 -0.00000 -0.00000 2.92698 R19 2.05549 0.00000 -0.00000 -0.00000 -0.00000 2.05549 R20 2.06472 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 R21 2.95376 0.00000 0.00000 0.00000 0.00000 2.95376 R22 2.78763 -0.00000 -0.00000 -0.00000 -0.00000 2.78763 R23 2.64032 0.00000 0.00000 0.00000 0.00000 2.64032 R24 2.63684 -0.00000 -0.00000 -0.00000 -0.00000 2.63684 R25 2.62436 0.00000 0.00000 0.00000 0.00000 2.62436 R26 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R27 2.64345 0.00000 0.00000 0.00000 0.00000 2.64345 R28 2.61070 0.00000 0.00000 0.00000 0.00000 2.61070 R29 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R30 2.58507 -0.00000 -0.00000 -0.00000 -0.00000 2.58507 R31 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R32 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R33 2.65045 -0.00000 -0.00000 -0.00000 -0.00000 2.65045 R34 2.04501 -0.00000 -0.00000 -0.00000 -0.00000 2.04501 R35 2.77691 -0.00000 -0.00000 -0.00000 -0.00000 2.77691 R36 2.64939 -0.00000 0.00000 -0.00000 -0.00000 2.64939 R37 2.65089 -0.00000 0.00000 -0.00000 -0.00000 2.65089 R38 2.62051 0.00000 -0.00000 0.00000 0.00000 2.62051 R39 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R40 2.64911 0.00000 0.00000 0.00000 0.00000 2.64911 R41 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.65033 0.00000 0.00000 0.00000 0.00000 2.65033 R43 2.70204 -0.00000 0.00000 -0.00000 -0.00000 2.70204 R44 2.61881 -0.00000 -0.00000 -0.00000 -0.00000 2.61881 R45 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R46 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 A1 1.55103 -0.00000 0.00000 -0.00000 -0.00000 1.55103 A2 1.90083 -0.00000 0.00000 0.00000 0.00000 1.90083 A3 1.78705 -0.00000 -0.00000 -0.00000 -0.00000 1.78705 A4 1.78447 -0.00000 -0.00000 -0.00000 -0.00000 1.78447 A5 1.91671 0.00000 -0.00000 0.00000 0.00000 1.91671 A6 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A7 2.24911 0.00000 -0.00000 -0.00000 -0.00000 2.24911 A8 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A9 2.01136 0.00000 0.00000 0.00000 0.00000 2.01136 A10 2.15077 0.00000 0.00000 0.00000 0.00000 2.15077 A11 2.12102 -0.00000 -0.00000 -0.00000 -0.00000 2.12102 A12 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A13 2.21936 -0.00000 -0.00000 -0.00000 -0.00000 2.21936 A14 2.13876 -0.00000 0.00000 0.00000 0.00000 2.13876 A15 1.93081 -0.00000 -0.00000 -0.00000 -0.00000 1.93081 A16 1.88049 0.00000 0.00000 0.00000 0.00000 1.88049 A17 1.91743 0.00000 -0.00000 -0.00000 -0.00000 1.91743 A18 1.92854 -0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.88931 0.00000 -0.00000 -0.00000 -0.00000 1.88931 A20 1.91747 -0.00000 0.00000 0.00000 0.00000 1.91747 A21 1.82851 0.00000 0.00000 0.00000 0.00000 1.82851 A22 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A23 1.96026 0.00000 0.00000 0.00000 0.00000 1.96026 A24 1.90570 -0.00000 0.00000 0.00000 0.00000 1.90570 A25 1.94711 0.00000 0.00000 0.00000 0.00000 1.94711 A26 1.86949 -0.00000 -0.00000 -0.00000 -0.00000 1.86949 A27 2.08515 -0.00000 -0.00000 -0.00000 -0.00000 2.08515 A28 2.12375 -0.00000 -0.00000 -0.00000 -0.00000 2.12375 A29 2.06941 0.00000 0.00000 0.00000 0.00000 2.06941 A30 2.07560 -0.00000 -0.00000 -0.00000 -0.00000 2.07560 A31 2.13280 0.00000 0.00000 0.00000 0.00000 2.13280 A32 2.07284 0.00000 -0.00000 -0.00000 -0.00000 2.07284 A33 2.06716 0.00000 0.00000 0.00000 0.00000 2.06716 A34 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A35 2.12384 -0.00000 -0.00000 -0.00000 -0.00000 2.12384 A36 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 A37 2.06723 -0.00000 -0.00000 -0.00000 -0.00000 2.06723 A38 2.14658 -0.00000 -0.00000 -0.00000 -0.00000 2.14658 A39 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A40 2.05565 -0.00000 0.00000 -0.00000 -0.00000 2.05565 A41 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A42 2.12842 0.00000 -0.00000 -0.00000 -0.00000 2.12842 A43 2.22259 -0.00000 0.00000 -0.00000 -0.00000 2.22259 A44 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 A45 2.01299 0.00000 0.00000 0.00000 0.00000 2.01299 A46 1.96756 0.00000 0.00000 0.00000 0.00000 1.96756 A47 2.19511 -0.00000 0.00000 -0.00000 -0.00000 2.19511 A48 2.11912 0.00000 0.00000 -0.00000 -0.00000 2.11912 A49 1.95000 0.00000 0.00000 0.00000 0.00000 1.95000 A50 2.10202 -0.00000 -0.00000 -0.00000 -0.00000 2.10202 A51 2.23105 -0.00000 0.00000 0.00000 0.00000 2.23105 A52 2.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.00000 A53 2.09664 0.00000 -0.00000 0.00000 0.00000 2.09664 A54 2.18645 0.00000 0.00000 0.00000 0.00000 2.18645 A55 2.12165 -0.00000 0.00000 -0.00000 -0.00000 2.12165 A56 2.07935 0.00000 -0.00000 0.00000 0.00000 2.07935 A57 2.08218 -0.00000 -0.00000 -0.00000 -0.00000 2.08218 A58 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A59 2.10718 0.00000 0.00000 0.00000 0.00000 2.10718 A60 2.07160 -0.00000 -0.00000 -0.00000 -0.00000 2.07160 A61 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A62 2.10190 0.00000 -0.00000 -0.00000 -0.00000 2.10190 A63 2.09325 0.00000 -0.00000 0.00000 0.00000 2.09325 A64 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A65 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A66 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A67 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A68 2.09291 -0.00000 -0.00000 0.00000 0.00000 2.09291 A69 2.10282 -0.00000 -0.00000 -0.00000 -0.00000 2.10282 A70 2.10506 0.00000 0.00000 0.00000 0.00000 2.10506 A71 2.07833 -0.00000 -0.00000 0.00000 0.00000 2.07833 A72 2.09979 -0.00000 -0.00000 -0.00000 -0.00000 2.09979 A73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D1 -0.00726 0.00000 0.00000 0.00000 0.00000 -0.00726 D2 3.07784 0.00000 0.00000 0.00000 0.00000 3.07784 D3 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00029 D4 3.12662 -0.00000 0.00000 -0.00000 -0.00000 3.12662 D5 -2.87952 0.00000 0.00000 0.00000 0.00000 -2.87952 D6 -0.81658 -0.00000 0.00000 0.00000 0.00000 -0.81658 D7 1.28720 -0.00000 0.00000 0.00000 0.00000 1.28720 D8 0.00370 -0.00000 -0.00000 -0.00000 -0.00000 0.00370 D9 3.13641 0.00000 0.00000 0.00000 0.00000 3.13641 D10 -0.01131 0.00000 0.00000 0.00000 0.00000 -0.01131 D11 3.12981 -0.00000 0.00000 -0.00000 -0.00000 3.12981 D12 -0.01206 -0.00000 -0.00000 -0.00000 -0.00000 -0.01206 D13 -3.02690 0.00000 0.00000 0.00000 0.00000 -3.02690 D14 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D15 -3.12772 -0.00000 -0.00000 -0.00000 -0.00000 -3.12772 D16 0.01550 0.00000 0.00000 0.00000 0.00000 0.01550 D17 -3.12565 0.00000 -0.00000 0.00000 0.00000 -3.12565 D18 3.01723 -0.00000 -0.00000 -0.00000 -0.00000 3.01723 D19 -0.12391 -0.00000 -0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 -0.00000 -0.00000 -0.00000 -0.00000 1.75012 D21 -0.35969 0.00000 -0.00000 -0.00000 -0.00000 -0.35969 D22 -2.44819 -0.00000 -0.00000 -0.00000 -0.00000 -2.44819 D23 -1.23814 -0.00000 -0.00000 -0.00000 -0.00000 -1.23814 D24 2.93524 0.00000 -0.00000 -0.00000 -0.00000 2.93524 D25 0.84674 -0.00000 -0.00000 -0.00000 -0.00000 0.84674 D26 0.01244 -0.00000 -0.00000 -0.00000 -0.00000 0.01244 D27 -3.07544 -0.00000 -0.00000 -0.00000 -0.00000 -3.07544 D28 -0.01246 0.00000 0.00000 0.00000 0.00000 -0.01246 D29 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D30 1.20773 -0.00000 -0.00000 0.00000 0.00000 1.20773 D31 -0.88738 0.00000 -0.00000 -0.00000 -0.00000 -0.88738 D32 -2.95035 0.00000 0.00000 0.00000 0.00000 -2.95035 D33 -2.99444 -0.00000 0.00000 0.00000 0.00000 -2.99444 D34 1.19364 -0.00000 -0.00000 -0.00000 -0.00000 1.19364 D35 -0.86933 0.00000 0.00000 0.00000 0.00000 -0.86933 D36 -0.89401 -0.00000 0.00000 0.00000 0.00000 -0.89401 D37 -2.98913 0.00000 -0.00000 0.00000 0.00000 -2.98913 D38 1.23109 0.00000 0.00000 0.00000 0.00000 1.23109 D39 -0.08429 0.00000 0.00000 0.00000 0.00000 -0.08429 D40 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D41 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 D42 -1.10205 0.00000 0.00000 0.00000 0.00000 -1.10205 D43 -2.24009 0.00000 0.00000 0.00000 0.00000 -2.24009 D44 1.00894 0.00000 0.00000 0.00000 0.00000 1.00894 D45 0.13404 0.00000 -0.00000 -0.00000 -0.00000 0.13404 D46 -3.00955 0.00000 -0.00000 -0.00000 -0.00000 -3.00955 D47 -1.91297 -0.00000 -0.00000 -0.00000 -0.00000 -1.91297 D48 1.22663 -0.00000 -0.00000 -0.00000 -0.00000 1.22663 D49 2.28567 -0.00000 -0.00000 -0.00000 -0.00000 2.28567 D50 -0.85792 0.00000 -0.00000 -0.00000 -0.00000 -0.85792 D51 -3.06400 -0.00000 -0.00000 -0.00000 -0.00000 -3.06400 D52 0.00990 -0.00000 -0.00000 -0.00000 -0.00000 0.00990 D53 -0.02649 -0.00000 0.00000 0.00000 0.00000 -0.02649 D54 3.04741 -0.00000 -0.00000 -0.00000 -0.00000 3.04741 D55 0.02297 0.00000 0.00000 0.00000 0.00000 0.02297 D56 3.11062 0.00000 0.00000 0.00000 0.00000 3.11062 D57 -3.01212 0.00000 0.00000 -0.00000 -0.00000 -3.01212 D58 0.07553 0.00000 0.00000 -0.00000 -0.00000 0.07553 D59 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D60 -0.05393 0.00000 -0.00000 0.00000 0.00000 -0.05393 D61 0.06111 -0.00000 0.00000 0.00000 0.00000 0.06111 D62 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D63 -3.10520 -0.00000 -0.00000 -0.00000 -0.00000 -3.10520 D64 0.08696 0.00000 0.00000 0.00000 0.00000 0.08696 D65 0.08676 -0.00000 0.00000 -0.00000 -0.00000 0.08676 D66 -3.00426 -0.00000 0.00000 0.00000 0.00000 -3.00426 D67 -0.03786 0.00000 -0.00000 0.00000 0.00000 -0.03786 D68 3.05071 -0.00000 -0.00000 -0.00000 -0.00000 3.05071 D69 3.04351 -0.00000 -0.00000 0.00000 0.00000 3.04351 D70 -0.04286 -0.00000 -0.00000 0.00000 0.00000 -0.04286 D71 0.06879 0.00000 0.00000 0.00000 0.00000 0.06879 D72 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.00968 0.00000 0.00000 0.00000 0.00000 0.00968 D75 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D76 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D77 -3.11811 0.00000 -0.00000 -0.00000 -0.00000 -3.11811 D78 0.00906 -0.00000 -0.00000 -0.00000 -0.00000 0.00906 D79 -2.99517 -0.00000 -0.00000 -0.00000 -0.00000 -2.99517 D80 0.14410 -0.00000 -0.00000 0.00000 0.00000 0.14410 D81 0.16158 -0.00000 -0.00000 -0.00000 -0.00000 0.16158 D82 -2.98234 0.00000 -0.00000 0.00000 0.00000 -2.98234 D83 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D84 0.01441 0.00000 -0.00000 0.00000 0.00000 0.01441 D85 0.00471 0.00000 -0.00000 0.00000 0.00000 0.00471 D86 -3.12485 -0.00000 -0.00000 -0.00000 -0.00000 -3.12485 D87 3.13948 -0.00000 -0.00000 -0.00000 -0.00000 3.13948 D88 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D89 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D90 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D91 -0.00181 -0.00000 0.00000 0.00000 0.00000 -0.00181 D92 -3.13928 -0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D93 3.12799 0.00000 0.00000 0.00000 0.00000 3.12799 D94 -0.00947 0.00000 0.00000 0.00000 0.00000 -0.00947 D95 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D96 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D97 3.13602 0.00000 0.00000 0.00000 0.00000 3.13602 D98 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D99 0.00179 0.00000 -0.00000 0.00000 0.00000 0.00179 D100 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D101 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D102 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00168 D103 0.00116 -0.00000 -0.00000 0.00000 0.00000 0.00116 D104 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D105 -3.13887 0.00000 -0.00000 0.00000 0.00000 -3.13887 D106 0.00080 -0.00000 -0.00000 -0.00000 -0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.174260D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7782 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6882 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3484 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3718 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9669 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4114 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.32 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3202 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3467 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4386 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3414 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3395 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1629 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5489 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0877 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0926 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5631 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4752 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3972 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3954 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3888 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3989 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3815 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0901 -DE/DX = 0.0 ! ! R30 R(19,20) 1.368 -DE/DX = 0.0 ! ! R31 R(21,22) 1.383 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0847 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4026 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0822 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4695 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4028 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3867 -DE/DX = 0.0 ! ! R39 R(26,38) 1.085 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0849 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4025 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3858 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0851 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0846 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8675 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.9098 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3906 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2428 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.8195 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.8378 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.8642 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0768 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2426 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2301 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5253 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2978 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1602 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5421 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6274 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.744 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8609 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4974 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.2493 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8627 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.766 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.9267 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.3146 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.1888 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.5612 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.1139 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4703 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.6822 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.5685 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.9234 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2006 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.7651 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4394 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.8128 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.6868 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.499 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.4433 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.9902 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.126 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.7798 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.1981 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.9497 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.3451 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3188 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.336 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7326 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7703 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.4169 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7267 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.4371 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8295 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.5918 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1286 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2745 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5616 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1381 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3002 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5697 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7327 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6941 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6352 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4299 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9345 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2809 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8083 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9107 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6023 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9147 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.483 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6112 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0794 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3093 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9851 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9896 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4157 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.3472 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0169 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.1422 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.9842 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.7867 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.7513 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2122 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7032 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6479 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.325 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.6908 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.4283 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2955 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.205 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.8881 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.0863 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.8748 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.0996 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.2743 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.6088 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.271 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.94 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1768 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.5147 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7128 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.2097 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.7138 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9339 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.198 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.843 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -169.0425 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.5685 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.3905 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.8091 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2233 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.2643 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.5362 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8292 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.6737 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.7018 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.1427 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.3477 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8078 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.6797 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.4346 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.6049 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.2808 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.959 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.1552 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.5542 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.5672 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.5179 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.6035 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.3163 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.2255 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.5819 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.3273 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7576 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0897 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.5015 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.3458 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.9149 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.9827 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.9708 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.1317 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1695 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.7928 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.3806 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.4554 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.9413 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.5575 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9464 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.5548 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3908 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5645 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.6544 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5193 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -171.6108 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 8.256 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 9.2579 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -170.8752 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8636 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.8258 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.2698 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.0408 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.879 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0119 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.2511 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.858 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.1038 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8672 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.2207 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.5428 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.084 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9747 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.6807 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.21 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.1024 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9867 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9931 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.096 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0666 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9562 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8438 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0458 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183379 5.330483 7.762776 2 9 0 -0.085434 7.402316 1.271808 3 9 0 2.977810 10.137397 4.855357 4 8 0 2.686756 5.905089 5.076837 5 1 0 1.737214 5.731747 5.019504 6 7 0 4.841355 6.199043 1.554289 7 7 0 4.816780 8.211951 2.588408 8 7 0 4.679063 7.212155 3.487291 9 7 0 1.868453 7.711925 8.779726 10 7 0 -0.065137 9.160822 15.984449 11 6 0 4.913713 7.552488 1.448849 12 6 0 4.684529 6.024119 2.853227 13 6 0 4.398431 7.496480 4.869281 14 6 0 2.892468 7.298140 5.172279 15 6 0 2.048348 8.086318 4.118995 16 6 0 1.300383 7.382515 3.171700 17 6 0 0.629437 8.091637 2.183970 18 6 0 0.632472 9.490143 2.152828 19 6 0 1.408763 10.168289 3.072661 20 6 0 2.117865 9.476108 4.015726 21 6 0 2.532537 7.827719 6.501215 22 6 0 2.184414 7.103450 7.626807 23 6 0 1.763776 5.489006 9.390291 24 6 0 1.641518 6.834695 9.766253 25 6 0 1.279410 7.311333 11.108288 26 6 0 1.204759 6.437415 12.202038 27 6 0 0.858220 6.909001 13.459212 28 6 0 0.582615 8.272000 13.636563 29 6 0 0.658045 9.155942 12.550312 30 6 0 1.004941 8.673833 11.298227 31 6 0 0.225462 8.762348 14.931361 32 1 0 5.049360 8.067159 0.507475 33 1 0 4.572563 5.086240 3.376126 34 1 0 1.275539 6.299606 3.144243 35 1 0 -0.014669 9.994915 1.435341 36 1 0 2.538631 8.905149 6.626076 37 1 0 1.608858 4.611581 10.004472 38 1 0 1.427400 5.381967 12.084681 39 1 0 0.803229 6.231094 14.304451 40 1 0 0.443710 10.209816 12.694358 41 1 0 1.066025 9.347127 10.450054 42 1 0 4.693553 8.525396 5.062595 43 1 0 4.968456 6.820043 5.510597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181411 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808135 4.489773 4.579932 0.966937 0.000000 6 N 6.809152 5.079459 5.466304 4.139692 4.675657 7 N 6.481647 5.140102 3.496886 4.006356 4.641698 8 N 5.296122 5.257847 3.650055 2.864326 3.632322 9 N 2.608569 7.764171 4.744920 4.200674 4.251776 10 N 9.344690 14.817374 11.578857 11.711051 11.629147 11 C 7.228950 5.004534 4.694014 4.564599 5.114179 12 C 5.553428 5.210840 4.882670 2.991606 3.669456 13 C 4.239141 5.749411 2.998799 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570559 3.623169 2.369189 2.466330 2.540024 16 C 5.105732 2.351695 3.638384 2.781073 2.515995 17 C 6.415745 1.348422 4.103206 4.169200 3.851817 18 C 7.153992 2.377100 3.636373 5.061869 4.854258 19 C 6.782447 3.623024 2.375051 4.881072 4.856025 20 C 5.588461 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863568 2.870841 2.397736 2.687211 22 C 1.778174 6.754816 4.185122 2.861951 2.979864 23 C 1.688194 8.543424 6.606591 4.430677 4.377603 24 C 2.563238 8.686780 6.067159 4.893599 4.874145 25 C 3.991663 9.931133 7.068971 6.351105 6.306978 26 C 4.678679 11.048328 8.414708 7.297134 7.236731 27 C 6.057817 12.233833 9.430882 8.638032 8.566635 28 C 6.761386 12.413291 9.291192 9.126806 9.057577 29 C 6.315163 11.438208 8.096722 8.398603 8.342829 30 C 5.006607 10.165370 6.895275 7.014281 6.972407 31 C 8.185337 13.730612 10.535276 10.551471 10.474486 32 H 8.266961 5.233768 5.242259 5.579921 6.064888 33 H 5.001055 5.611532 5.499595 2.668182 3.340146 34 H 4.805645 2.564026 4.533683 2.425304 2.013010 35 H 8.162400 2.598715 4.546619 6.106134 5.838657 36 H 3.767829 6.149179 2.201536 3.379710 3.646070 37 H 2.423240 9.322996 7.676071 5.207362 5.110886 38 H 4.387825 11.103544 8.790962 7.139293 7.080611 39 H 6.746067 13.115307 10.453392 9.423525 9.345156 40 H 7.152261 11.774408 8.238741 9.032638 8.979401 41 H 4.960179 9.452425 5.964904 6.583757 6.558380 42 H 4.878466 6.202426 2.363317 3.300522 4.067712 43 H 3.879145 6.621795 3.923881 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958259 6.875687 6.013249 0.000000 10 N 15.526600 14.289415 13.508652 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448604 12 C 1.320012 2.207765 1.346662 6.775128 14.311787 13 C 3.587297 2.426787 1.438573 4.662486 12.092991 14 C 4.253943 3.348793 2.457335 3.772731 11.363100 15 C 4.235612 3.165864 2.843215 4.679204 12.100016 16 C 4.068797 3.659678 3.397661 5.646341 13.007442 17 C 4.660328 4.208549 4.344145 6.721855 13.859250 18 C 5.376270 4.396810 4.831658 6.971763 13.853117 19 C 5.462880 3.959336 4.427811 6.230219 13.034632 20 C 4.920897 3.304462 3.458968 5.086281 12.170261 21 C 5.696955 4.547027 3.751030 2.376137 9.922541 22 C 6.689751 5.791683 4.834323 1.341377 8.896260 23 C 8.448584 7.937309 6.805405 2.307621 7.765956 24 C 8.836253 7.968725 6.985307 1.339503 6.854888 25 C 10.256877 9.268896 8.345481 2.435086 5.385663 26 C 11.254164 10.421974 9.413704 3.711750 4.830757 27 C 12.573647 11.642262 10.683162 4.854158 3.507151 28 C 12.977495 11.831884 10.995994 5.055288 2.592712 29 C 12.130781 10.836315 10.103724 4.215162 3.509461 30 C 10.760436 9.518634 8.754792 2.830860 4.831449 31 C 14.381344 13.180729 12.377576 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336796 33 H 2.151667 3.232678 2.131482 6.588271 14.038528 34 H 3.905523 4.062808 3.540396 5.839936 13.223270 35 H 6.164719 5.277445 5.829697 7.918218 14.573085 36 H 6.192622 4.687563 4.159284 2.551692 9.717208 37 H 9.185568 8.845984 7.659164 3.343580 7.697920 38 H 11.100083 10.472626 9.372193 4.067672 5.631661 39 H 13.374383 12.541852 11.532368 5.818088 3.487084 40 H 12.630389 11.191310 10.568550 4.857334 3.490561 41 H 10.163571 8.784205 8.129711 2.471391 5.651882 42 H 4.212123 2.497005 2.050950 4.739197 11.930456 43 H 4.006765 3.240308 2.081169 4.592677 11.854024 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195719 1.548893 0.000000 15 C 3.952844 3.578307 2.536480 1.563065 0.000000 16 C 4.006653 3.660480 3.534498 2.558158 1.397196 17 C 4.380195 4.600685 4.665878 3.831571 2.399511 18 C 4.751749 5.378015 5.053341 4.362286 2.800221 19 C 4.665175 5.287054 4.393691 3.853250 2.416297 20 C 4.255107 4.455940 3.138227 2.584796 1.395355 21 C 5.592151 4.603461 2.500897 1.475152 2.444644 22 C 6.768891 5.495690 3.558131 2.562021 3.645448 23 C 8.789003 7.179857 5.604541 4.726366 5.883330 24 C 8.966700 7.596505 5.658521 4.783749 5.798586 25 C 10.323327 9.022072 6.977662 6.151286 7.074043 26 C 11.429383 9.983981 8.067867 7.280571 8.292533 27 C 12.692909 11.309756 9.309411 8.541830 9.489054 28 C 12.954401 11.754106 9.593076 8.827680 9.631561 29 C 11.996844 10.956932 8.703019 7.929656 8.611861 30 C 10.655805 9.585321 7.364325 6.556106 7.278410 31 C 14.325557 13.162921 10.966382 10.222353 10.985772 32 H 1.081421 3.132039 4.446880 5.196535 4.695691 33 H 3.148517 1.079619 2.840615 3.307776 3.990486 34 H 4.204805 3.432462 3.763073 2.779292 2.177088 35 H 5.500417 6.313484 6.124506 5.448738 3.885972 36 H 5.854433 5.209569 2.920536 2.195724 2.682596 37 H 9.631702 7.911721 6.517250 5.675856 6.848780 38 H 11.401161 9.810249 8.084564 7.321164 8.435119 39 H 13.561294 12.092885 10.175908 9.428684 10.427641 40 H 12.389665 11.504454 9.177899 8.429468 8.978918 41 H 9.952242 9.046974 6.758317 5.948878 6.529694 42 H 3.748891 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788499 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577999 4.725467 5.028157 4.300711 3.011112 22 C 4.550535 5.746211 6.170030 5.543926 4.321325 23 C 6.516976 7.745416 8.346844 7.869827 6.701367 24 C 6.626055 7.752111 8.126119 7.481390 6.346065 25 C 7.936934 8.981914 9.239372 8.529374 7.462821 26 C 9.080162 10.170011 10.518235 9.864409 8.779700 27 C 10.307891 11.339403 11.599464 10.899840 9.866924 28 C 10.527095 11.454109 11.548269 10.764500 9.816689 29 C 9.566399 10.420874 10.402885 9.561082 8.664453 30 C 8.233786 9.140549 9.189310 8.369971 7.410606 31 C 11.889029 12.771414 12.805711 12.000234 11.101429 32 H 4.649910 4.727256 4.923512 4.924315 4.783997 33 H 4.002728 5.099204 6.034495 5.994076 5.070066 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972956 4.902971 4.897510 3.936862 2.704989 37 H 7.379702 8.615701 9.295268 8.886341 7.732257 38 H 9.135619 10.295782 10.777324 10.204201 9.074512 39 H 11.203173 12.263681 12.582229 11.917268 10.868131 40 H 9.970382 10.723312 10.567753 9.670062 8.869035 41 H 7.542483 8.372276 8.309776 7.430861 6.521011 42 H 4.049107 4.999167 5.088208 4.177174 2.938360 43 H 4.386522 5.613419 6.099574 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550882 1.469477 0.000000 26 C 6.016255 4.726104 3.019586 2.506319 1.401997 27 C 7.215339 5.984442 4.403696 3.775847 2.422007 28 C 7.410316 6.328383 5.212583 4.262208 2.792952 29 C 6.470663 5.548281 4.965359 3.755847 2.422418 30 C 5.104977 4.163722 3.789350 2.476813 1.402789 31 C 8.789965 7.742476 6.616996 5.692046 4.222812 32 H 6.505125 7.734439 9.815618 9.942703 11.276570 33 H 4.630722 5.276427 6.649938 7.244435 8.693803 34 H 3.896721 4.643878 6.317322 6.653667 8.028051 35 H 6.070262 7.178495 9.313824 9.062783 10.121371 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082170 2.236080 2.935235 38 H 6.195008 4.838306 2.717415 2.744334 2.167417 39 H 8.150474 6.874562 5.061849 4.654278 3.407217 40 H 6.956480 6.193515 5.911470 4.626011 3.408111 41 H 4.478012 3.775659 4.061410 2.666662 2.150177 42 H 2.688191 3.859131 6.044188 5.856431 7.048455 43 H 2.816103 3.508498 5.205157 5.401791 6.721947 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793924 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417722 13.662155 13.869633 12.864642 11.539745 33 H 9.542772 10.898964 11.460598 10.772725 9.399916 34 H 9.059119 10.341378 10.698564 9.849573 8.496919 35 H 11.404585 12.444207 12.336734 11.166871 10.003069 36 H 6.241817 7.314379 7.305738 6.220617 4.922876 37 H 2.885526 4.216257 5.257749 5.294956 4.305857 38 H 1.085040 2.131932 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159208 1.085053 2.150211 41 H 3.399282 3.878489 3.397562 2.148042 1.084645 42 H 8.216020 9.371536 9.511937 8.529292 7.246447 43 H 7.686820 8.948880 9.347466 8.578675 7.255526 31 32 33 34 35 31 C 0.000000 32 H 15.225037 0.000000 33 H 12.881556 4.164418 0.000000 34 H 12.087345 4.931381 3.520851 0.000000 35 H 13.554314 5.497415 6.993170 4.270866 0.000000 36 H 8.622580 6.666579 5.411388 4.528512 5.886481 37 H 6.589149 10.675722 7.276250 7.072713 10.249202 38 H 4.579871 12.424192 9.263823 8.988690 11.694754 39 H 2.670969 14.551884 11.616663 11.170408 13.433142 40 H 2.673383 13.203148 11.407361 10.353085 11.270392 41 H 4.596806 10.787036 8.971701 7.918722 9.102339 42 H 10.835706 4.591917 3.832312 4.507443 6.122403 43 H 10.724707 5.156847 2.778267 4.416800 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591207 2.225688 0.000000 39 H 8.313822 4.664942 2.457232 0.000000 40 H 6.550946 6.319280 4.964623 4.307190 0.000000 41 H 4.121495 4.787338 4.304078 4.963376 2.483628 42 H 2.689308 7.018222 8.358145 10.286416 8.896192 43 H 3.390577 6.029853 7.604323 9.748223 9.141680 41 42 43 41 H 0.000000 42 H 6.546672 0.000000 43 H 6.783315 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396538 0.0578459 0.0550161 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04282 -24.75580 -24.75311 -19.23788 -14.46711 Alpha occ. eigenvalues -- -14.40907 -14.39816 -14.38365 -14.36667 -10.32630 Alpha occ. eigenvalues -- -10.31575 -10.29986 -10.29486 -10.29265 -10.29212 Alpha occ. eigenvalues -- -10.27940 -10.27933 -10.27590 -10.27424 -10.26835 Alpha occ. eigenvalues -- -10.26151 -10.25903 -10.25286 -10.25095 -10.24986 Alpha occ. eigenvalues -- -10.24705 -10.24204 -10.22935 -10.22196 -10.20053 Alpha occ. eigenvalues -- -8.05796 -6.00421 -6.00052 -5.99851 -1.24206 Alpha occ. eigenvalues -- -1.23343 -1.11212 -1.09574 -1.02470 -0.93877 Alpha occ. eigenvalues -- -0.93393 -0.90923 -0.89012 -0.87087 -0.85876 Alpha occ. eigenvalues -- -0.85633 -0.82705 -0.79451 -0.79301 -0.76616 Alpha occ. eigenvalues -- -0.75705 -0.73825 -0.68928 -0.67862 -0.65223 Alpha occ. eigenvalues -- -0.64947 -0.63343 -0.62544 -0.61905 -0.60867 Alpha occ. eigenvalues -- -0.59513 -0.58377 -0.56610 -0.56090 -0.54709 Alpha occ. eigenvalues -- -0.53944 -0.53036 -0.51796 -0.51028 -0.50825 Alpha occ. eigenvalues -- -0.49360 -0.48349 -0.47619 -0.47318 -0.46889 Alpha occ. eigenvalues -- -0.46713 -0.45710 -0.45435 -0.44828 -0.44527 Alpha occ. eigenvalues -- -0.43812 -0.43565 -0.43056 -0.42621 -0.42404 Alpha occ. eigenvalues -- -0.41925 -0.40024 -0.39815 -0.38549 -0.38465 Alpha occ. eigenvalues -- -0.38217 -0.37706 -0.37055 -0.35911 -0.35248 Alpha occ. eigenvalues -- -0.34463 -0.33629 -0.33477 -0.32559 -0.32082 Alpha occ. eigenvalues -- -0.30440 -0.29379 -0.29079 -0.27935 -0.26956 Alpha occ. eigenvalues -- -0.26551 -0.24288 -0.19399 Alpha virt. eigenvalues -- -0.15864 -0.07782 -0.02948 -0.01894 -0.00300 Alpha virt. eigenvalues -- 0.00384 0.00761 0.01143 0.02709 0.03226 Alpha virt. eigenvalues -- 0.05207 0.06410 0.08419 0.09664 0.10209 Alpha virt. eigenvalues -- 0.10711 0.11763 0.12563 0.13728 0.14136 Alpha virt. eigenvalues -- 0.14858 0.15196 0.15657 0.16359 0.16857 Alpha virt. eigenvalues -- 0.17183 0.17511 0.17657 0.18354 0.19108 Alpha virt. eigenvalues -- 0.19713 0.20231 0.20651 0.21910 0.22190 Alpha virt. eigenvalues -- 0.23060 0.23798 0.24738 0.25533 0.26705 Alpha virt. eigenvalues -- 0.27130 0.28484 0.29245 0.29917 0.30480 Alpha virt. eigenvalues -- 0.32126 0.32599 0.34090 0.34686 0.35194 Alpha virt. eigenvalues -- 0.36024 0.37033 0.38333 0.39782 0.40064 Alpha virt. eigenvalues -- 0.41078 0.43233 0.44342 0.45123 0.46486 Alpha virt. eigenvalues -- 0.47416 0.48454 0.49232 0.49533 0.49987 Alpha virt. eigenvalues -- 0.50467 0.51291 0.52267 0.52977 0.53157 Alpha virt. eigenvalues -- 0.53613 0.53858 0.54592 0.54824 0.55634 Alpha virt. eigenvalues -- 0.55921 0.56407 0.57029 0.57555 0.57740 Alpha virt. eigenvalues -- 0.58583 0.59122 0.59367 0.59662 0.60009 Alpha virt. eigenvalues -- 0.61013 0.61329 0.61937 0.62244 0.62542 Alpha virt. eigenvalues -- 0.63836 0.64235 0.64980 0.65574 0.66176 Alpha virt. eigenvalues -- 0.66416 0.66727 0.66894 0.67318 0.68130 Alpha virt. eigenvalues -- 0.70319 0.70334 0.70979 0.71288 0.72318 Alpha virt. eigenvalues -- 0.72437 0.72702 0.73655 0.74817 0.75850 Alpha virt. eigenvalues -- 0.76559 0.76913 0.77336 0.77568 0.78416 Alpha virt. eigenvalues -- 0.78726 0.78959 0.79759 0.80077 0.80732 Alpha virt. eigenvalues -- 0.82170 0.82320 0.83079 0.83382 0.83847 Alpha virt. eigenvalues -- 0.84090 0.84766 0.85615 0.86291 0.86477 Alpha virt. eigenvalues -- 0.86794 0.87595 0.88155 0.88362 0.88910 Alpha virt. eigenvalues -- 0.89893 0.90031 0.90561 0.91528 0.92429 Alpha virt. eigenvalues -- 0.92681 0.93663 0.94373 0.95091 0.96190 Alpha virt. eigenvalues -- 0.97711 0.98614 0.98851 1.00210 1.01313 Alpha virt. eigenvalues -- 1.01906 1.02560 1.04121 1.05307 1.06269 Alpha virt. eigenvalues -- 1.07271 1.09915 1.10397 1.11002 1.12690 Alpha virt. eigenvalues -- 1.13384 1.15196 1.16218 1.16494 1.18025 Alpha virt. eigenvalues -- 1.19251 1.21230 1.21318 1.22366 1.22524 Alpha virt. eigenvalues -- 1.23095 1.24119 1.24895 1.25351 1.26977 Alpha virt. eigenvalues -- 1.27255 1.29262 1.29777 1.30307 1.31429 Alpha virt. eigenvalues -- 1.31716 1.33023 1.34864 1.35247 1.35411 Alpha virt. eigenvalues -- 1.36149 1.36544 1.37087 1.37631 1.38344 Alpha virt. eigenvalues -- 1.38944 1.40039 1.41000 1.41979 1.42814 Alpha virt. eigenvalues -- 1.43575 1.43899 1.45635 1.46722 1.46994 Alpha virt. eigenvalues -- 1.47462 1.48618 1.49694 1.49697 1.50296 Alpha virt. eigenvalues -- 1.51552 1.51995 1.53390 1.53810 1.56495 Alpha virt. eigenvalues -- 1.57854 1.58925 1.61725 1.62839 1.63960 Alpha virt. eigenvalues -- 1.66259 1.66587 1.68387 1.70068 1.71737 Alpha virt. eigenvalues -- 1.72508 1.74374 1.75730 1.76135 1.77034 Alpha virt. eigenvalues -- 1.77579 1.78057 1.79079 1.79653 1.80564 Alpha virt. eigenvalues -- 1.81537 1.81996 1.82991 1.83544 1.84615 Alpha virt. eigenvalues -- 1.85139 1.87096 1.87873 1.88360 1.88577 Alpha virt. eigenvalues -- 1.89387 1.90843 1.91239 1.91743 1.91941 Alpha virt. eigenvalues -- 1.92787 1.92870 1.94748 1.95425 1.95773 Alpha virt. eigenvalues -- 1.95944 1.96692 1.97074 1.98135 1.99431 Alpha virt. eigenvalues -- 2.00041 2.00997 2.02196 2.02706 2.03088 Alpha virt. eigenvalues -- 2.04537 2.05552 2.05697 2.06375 2.06902 Alpha virt. eigenvalues -- 2.08242 2.09190 2.10170 2.10623 2.10884 Alpha virt. eigenvalues -- 2.12572 2.13504 2.14711 2.16207 2.17037 Alpha virt. eigenvalues -- 2.19032 2.20021 2.21810 2.22617 2.24268 Alpha virt. eigenvalues -- 2.24529 2.25494 2.26363 2.27362 2.27698 Alpha virt. eigenvalues -- 2.28453 2.30320 2.30548 2.30771 2.31541 Alpha virt. eigenvalues -- 2.32100 2.32854 2.34550 2.35903 2.36845 Alpha virt. eigenvalues -- 2.37535 2.38748 2.38819 2.39339 2.40066 Alpha virt. eigenvalues -- 2.41787 2.42718 2.43621 2.43941 2.44887 Alpha virt. eigenvalues -- 2.47034 2.47212 2.48106 2.49187 2.49621 Alpha virt. eigenvalues -- 2.50145 2.51082 2.51640 2.52704 2.52809 Alpha virt. eigenvalues -- 2.54495 2.55464 2.56852 2.58138 2.59586 Alpha virt. eigenvalues -- 2.59791 2.60627 2.61397 2.62636 2.63488 Alpha virt. eigenvalues -- 2.63706 2.63938 2.64346 2.65492 2.66299 Alpha virt. eigenvalues -- 2.67401 2.67710 2.69607 2.70475 2.70850 Alpha virt. eigenvalues -- 2.71961 2.74310 2.76473 2.76951 2.78224 Alpha virt. eigenvalues -- 2.80283 2.82038 2.82412 2.82917 2.83183 Alpha virt. eigenvalues -- 2.84749 2.87464 2.88961 2.90654 2.93800 Alpha virt. eigenvalues -- 2.95264 2.96241 2.97423 2.98731 3.04400 Alpha virt. eigenvalues -- 3.04645 3.06850 3.07335 3.09150 3.12859 Alpha virt. eigenvalues -- 3.14691 3.16487 3.18448 3.18982 3.21357 Alpha virt. eigenvalues -- 3.25106 3.26407 3.30395 3.33118 3.35808 Alpha virt. eigenvalues -- 3.38781 3.41204 3.41968 3.44053 3.44759 Alpha virt. eigenvalues -- 3.48873 3.51467 3.51847 3.57553 3.67793 Alpha virt. eigenvalues -- 3.81661 3.83530 3.94883 4.04085 4.05065 Alpha virt. eigenvalues -- 4.05976 4.10527 4.12351 4.13222 4.15333 Alpha virt. eigenvalues -- 4.16063 4.17876 4.18867 4.23166 4.25971 Alpha virt. eigenvalues -- 4.29244 4.33630 4.34601 4.40055 4.42218 Alpha virt. eigenvalues -- 4.42786 4.43726 4.47947 4.53092 4.62760 Alpha virt. eigenvalues -- 4.65843 4.71303 4.79281 4.90656 5.22414 Alpha virt. eigenvalues -- 5.50379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.218459 -0.000000 -0.000003 0.022800 -0.001033 0.000000 2 F -0.000000 9.107026 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.147381 0.000009 0.000001 -0.000000 4 O 0.022800 0.000000 0.000009 8.206816 0.289275 -0.000064 5 H -0.001033 0.000000 0.000001 0.289275 0.376656 0.000005 6 N 0.000000 0.000000 -0.000000 -0.000064 0.000005 6.773677 7 N -0.000000 0.000000 -0.000039 0.000155 0.000003 -0.067556 8 N -0.000027 0.000000 -0.000491 -0.002895 -0.000173 -0.076363 9 N -0.073572 -0.000000 -0.000007 0.000239 0.000004 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000016 -0.000003 0.000002 0.447596 12 C 0.000005 -0.000000 -0.000013 0.002878 -0.000371 0.503844 13 C -0.000085 0.000000 -0.002116 -0.067804 0.008352 0.005789 14 C -0.002035 -0.000020 -0.002598 0.195184 -0.025080 -0.000072 15 C 0.000850 0.004330 -0.062314 -0.035858 -0.005051 -0.000213 16 C -0.000025 -0.041375 0.002069 -0.003913 0.003718 -0.000513 17 C -0.000007 0.273420 0.000115 0.000919 0.000003 -0.000076 18 C 0.000000 -0.042297 0.001891 -0.000007 -0.000029 0.000000 19 C -0.000002 0.004032 -0.038957 -0.000084 0.000012 0.000004 20 C -0.000064 0.000040 0.241978 0.002553 0.000407 0.000030 21 C -0.073172 0.000000 -0.002600 -0.055338 -0.003764 -0.000002 22 C 0.264956 0.000000 0.000865 -0.007501 0.001214 0.000000 23 C 0.309466 0.000000 0.000000 0.000624 -0.000142 0.000000 24 C -0.071973 0.000000 -0.000000 0.000027 -0.000002 -0.000000 25 C 0.001938 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000138 -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 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000130 -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 -0.041216 33 H 0.000031 0.000000 0.000000 0.005186 -0.000198 -0.029481 34 H -0.000052 -0.000918 -0.000015 0.008011 0.000665 0.000061 35 H -0.000000 0.000211 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.004139 -0.000000 0.018991 0.002618 -0.000027 -0.000000 37 H -0.027220 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000006 -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 0.000084 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000021 -0.000000 0.012004 0.002854 -0.000196 -0.000181 43 H 0.001006 -0.000000 0.000144 -0.001513 -0.000276 0.000081 7 8 9 10 11 12 1 S -0.000000 -0.000027 -0.073572 -0.000000 -0.000000 0.000005 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000039 -0.000491 -0.000007 0.000000 0.000016 -0.000013 4 O 0.000155 -0.002895 0.000239 0.000000 -0.000003 0.002878 5 H 0.000003 -0.000173 0.000004 0.000000 0.000002 -0.000371 6 N -0.067556 -0.076363 -0.000000 0.000000 0.447596 0.503844 7 N 6.798604 0.279671 -0.000000 0.000000 0.465394 -0.103847 8 N 0.279671 6.753575 0.000000 0.000000 -0.114546 0.372300 9 N -0.000000 0.000000 6.939484 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.737542 0.000000 0.000000 11 C 0.465394 -0.114546 0.000000 0.000000 4.717609 -0.124891 12 C -0.103847 0.372300 0.000000 0.000000 -0.124891 4.708609 13 C -0.052845 0.238063 -0.000025 -0.000000 0.009305 -0.043625 14 C -0.002293 -0.044627 0.002750 -0.000000 -0.000091 -0.001939 15 C -0.000018 -0.011745 -0.000080 -0.000000 0.000546 -0.000046 16 C -0.001148 0.004214 0.000000 0.000000 0.000569 0.003272 17 C 0.000194 -0.000239 -0.000000 0.000000 0.000462 -0.000019 18 C -0.000156 0.000060 0.000000 0.000000 0.000018 0.000004 19 C 0.000100 -0.000297 -0.000001 0.000000 0.000003 -0.000035 20 C 0.004058 -0.002657 -0.000019 0.000000 0.000021 -0.000028 21 C -0.000135 0.004954 -0.047335 0.000000 -0.000006 0.000346 22 C -0.000001 -0.000011 0.371793 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109474 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.462430 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064741 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004937 -0.000092 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000125 -0.000108 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.098883 0.000000 0.000000 29 C -0.000000 0.000000 0.000616 -0.000062 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009759 -0.000091 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.886387 0.000000 0.000000 32 H -0.047867 0.005401 -0.000000 0.000000 0.404229 0.005989 33 H 0.003041 -0.041659 -0.000000 0.000000 0.005485 0.391091 34 H -0.000057 0.000074 0.000000 0.000000 -0.000032 0.001092 35 H -0.000001 -0.000000 -0.000000 0.000000 0.000001 -0.000000 36 H -0.000011 0.000047 0.000718 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003712 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000019 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000535 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000004 0.000519 -0.000000 0.000000 41 H -0.000000 0.000000 0.014968 -0.000000 0.000000 0.000000 42 H 0.004516 -0.029244 0.000002 0.000000 -0.000079 0.003981 43 H 0.002558 -0.035575 -0.000021 0.000000 -0.000233 -0.000794 13 14 15 16 17 18 1 S -0.000085 -0.002035 0.000850 -0.000025 -0.000007 0.000000 2 F 0.000000 -0.000020 0.004330 -0.041375 0.273420 -0.042297 3 F -0.002116 -0.002598 -0.062314 0.002069 0.000115 0.001891 4 O -0.067804 0.195184 -0.035858 -0.003913 0.000919 -0.000007 5 H 0.008352 -0.025080 -0.005051 0.003718 0.000003 -0.000029 6 N 0.005789 -0.000072 -0.000213 -0.000513 -0.000076 0.000000 7 N -0.052845 -0.002293 -0.000018 -0.001148 0.000194 -0.000156 8 N 0.238063 -0.044627 -0.011745 0.004214 -0.000239 0.000060 9 N -0.000025 0.002750 -0.000080 0.000000 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009305 -0.000091 0.000546 0.000569 0.000462 0.000018 12 C -0.043625 -0.001939 -0.000046 0.003272 -0.000019 0.000004 13 C 5.043649 0.340059 -0.082524 -0.008160 0.000012 -0.000060 14 C 0.340059 5.000591 0.234688 -0.045163 0.004375 -0.000332 15 C -0.082524 0.234688 5.293551 0.427144 -0.024688 -0.015143 16 C -0.008160 -0.045163 0.427144 5.222880 0.485286 -0.084045 17 C 0.000012 0.004375 -0.024688 0.485286 4.524143 0.497286 18 C -0.000060 -0.000332 -0.015143 -0.084045 0.497286 5.092830 19 C 0.000935 0.008081 -0.070716 -0.059799 -0.023156 0.469078 20 C 0.001282 -0.044520 0.478556 -0.041761 -0.025269 -0.057712 21 C -0.076705 0.368673 -0.069118 0.002290 0.000077 -0.000126 22 C -0.001371 -0.028255 0.001741 0.000103 -0.000003 -0.000002 23 C -0.000002 0.000049 0.000007 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000174 0.000003 -0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -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 -0.000133 0.000002 0.000001 0.000006 0.000007 0.000006 33 H 0.001975 -0.000447 0.000147 0.000070 -0.000000 0.000000 34 H -0.000746 -0.009364 -0.043910 0.360293 -0.016819 0.006041 35 H 0.000001 0.000013 0.000550 0.005302 -0.045075 0.366433 36 H -0.001364 -0.023341 -0.008673 -0.000211 0.000007 -0.000016 37 H -0.000000 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -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 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.375135 -0.029281 -0.006216 0.000038 0.000013 -0.000011 43 H 0.385481 -0.039398 0.005862 0.000030 -0.000001 -0.000000 19 20 21 22 23 24 1 S -0.000002 -0.000064 -0.073172 0.264956 0.309466 -0.071973 2 F 0.004032 0.000040 0.000000 0.000000 0.000000 0.000000 3 F -0.038957 0.241978 -0.002600 0.000865 0.000000 -0.000000 4 O -0.000084 0.002553 -0.055338 -0.007501 0.000624 0.000027 5 H 0.000012 0.000407 -0.003764 0.001214 -0.000142 -0.000002 6 N 0.000004 0.000030 -0.000002 0.000000 0.000000 -0.000000 7 N 0.000100 0.004058 -0.000135 -0.000001 -0.000000 -0.000000 8 N -0.000297 -0.002657 0.004954 -0.000011 -0.000000 -0.000000 9 N -0.000001 -0.000019 -0.047335 0.371793 -0.109474 0.462430 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000003 0.000021 -0.000006 -0.000000 0.000000 -0.000000 12 C -0.000035 -0.000028 0.000346 -0.000003 -0.000000 -0.000000 13 C 0.000935 0.001282 -0.076705 -0.001371 -0.000002 0.000004 14 C 0.008081 -0.044520 0.368673 -0.028255 0.000049 -0.000174 15 C -0.070716 0.478556 -0.069118 0.001741 0.000007 0.000003 16 C -0.059799 -0.041761 0.002290 0.000103 -0.000001 -0.000000 17 C -0.023156 -0.025269 0.000077 -0.000003 -0.000000 0.000000 18 C 0.469078 -0.057712 -0.000126 -0.000002 -0.000000 -0.000000 19 C 5.351668 0.570606 0.001188 -0.000008 0.000000 0.000000 20 C 0.570606 4.562512 -0.003056 0.000263 0.000000 0.000000 21 C 0.001188 -0.003056 5.220770 0.450601 0.005094 0.004529 22 C -0.000008 0.000263 0.450601 5.030280 -0.056625 -0.065340 23 C 0.000000 0.000000 0.005094 -0.056625 5.465314 0.448145 24 C 0.000000 0.000000 0.004529 -0.065340 0.448145 4.695537 25 C 0.000000 0.000000 -0.000230 0.012061 -0.070269 0.339455 26 C -0.000000 0.000000 0.000004 -0.000075 -0.016244 -0.044829 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000119 0.006287 28 C 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000613 29 C -0.000000 -0.000000 -0.000000 -0.000014 -0.000215 0.006776 30 C -0.000000 -0.000000 -0.000019 -0.000039 0.010961 -0.042050 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000002 32 H 0.000002 0.000001 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000008 0.000046 -0.000000 0.000000 -0.000000 34 H -0.000053 0.003356 0.000548 -0.000015 -0.000000 -0.000000 35 H -0.031452 0.002904 0.000002 -0.000000 0.000000 0.000000 36 H 0.000174 -0.000034 0.349093 -0.026448 0.000052 0.000435 37 H 0.000000 0.000000 -0.000079 0.002580 0.361355 -0.006964 38 H -0.000000 0.000000 0.000000 -0.000002 0.004278 -0.010030 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000166 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000157 41 H -0.000000 -0.000000 -0.000032 -0.000290 0.000555 -0.011082 42 H 0.000095 0.001065 -0.000946 0.000189 0.000000 0.000000 43 H -0.000000 0.000021 -0.002218 0.001097 -0.000002 -0.000002 25 26 27 28 29 30 1 S 0.001938 0.000138 0.000001 -0.000001 0.000013 0.000130 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 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.064741 0.004937 -0.000125 -0.000003 0.000616 -0.009759 10 N 0.000013 -0.000092 -0.000108 -0.098883 -0.000062 -0.000091 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 16 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000230 0.000004 -0.000000 0.000000 -0.000000 -0.000019 22 C 0.012061 -0.000075 0.000002 0.000001 -0.000014 -0.000039 23 C -0.070269 -0.016244 0.000119 -0.000002 -0.000215 0.010961 24 C 0.339455 -0.044829 0.006287 0.000613 0.006776 -0.042050 25 C 4.844086 0.539730 -0.030640 -0.021058 -0.033601 0.500676 26 C 0.539730 4.949448 0.510240 -0.041640 -0.046275 -0.062561 27 C -0.030640 0.510240 4.854974 0.535999 -0.031175 -0.045154 28 C -0.021058 -0.041640 0.535999 4.911747 0.530083 -0.039589 29 C -0.033601 -0.046275 -0.031175 0.530083 4.876980 0.493842 30 C 0.500676 -0.062561 -0.045154 -0.039589 0.493842 4.967618 31 C 0.001107 0.005116 -0.040878 0.245869 -0.041162 0.004760 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.004549 0.002312 0.000071 0.000001 0.000001 -0.000162 38 H -0.035272 0.373884 -0.029528 0.003292 0.000499 0.004169 39 H 0.002582 -0.027281 0.379950 -0.038048 0.003687 0.000524 40 H 0.002729 0.000456 0.003769 -0.038940 0.380596 -0.027339 41 H -0.038691 0.004221 0.000439 0.003391 -0.032165 0.378037 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000031 -0.000052 -0.000000 0.004139 2 F 0.000000 -0.000000 0.000000 -0.000918 0.000211 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000015 -0.000009 0.018991 4 O 0.000000 0.000000 0.005186 0.008011 -0.000000 0.002618 5 H 0.000000 0.000000 -0.000198 0.000665 -0.000000 -0.000027 6 N 0.000000 -0.041216 -0.029481 0.000061 0.000000 -0.000000 7 N 0.000000 -0.047867 0.003041 -0.000057 -0.000001 -0.000011 8 N 0.000000 0.005401 -0.041659 0.000074 -0.000000 0.000047 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000718 10 N 0.886387 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404229 0.005485 -0.000032 0.000001 -0.000000 12 C 0.000000 0.005989 0.391091 0.001092 -0.000000 -0.000005 13 C 0.000000 -0.000133 0.001975 -0.000746 0.000001 -0.001364 14 C 0.000000 0.000002 -0.000447 -0.009364 0.000013 -0.023341 15 C -0.000000 0.000001 0.000147 -0.043910 0.000550 -0.008673 16 C -0.000000 0.000006 0.000070 0.360293 0.005302 -0.000211 17 C -0.000000 0.000007 -0.000000 -0.016819 -0.045075 0.000007 18 C -0.000000 0.000006 0.000000 0.006041 0.366433 -0.000016 19 C 0.000000 0.000002 0.000000 -0.000053 -0.031452 0.000174 20 C 0.000000 0.000001 -0.000008 0.003356 0.002904 -0.000034 21 C -0.000000 -0.000000 0.000046 0.000548 0.000002 0.349093 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.026448 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 0.000435 25 C 0.001107 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005116 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040878 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245869 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041162 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004760 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.664764 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.508883 -0.000104 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000104 0.475431 0.000108 0.000000 -0.000001 34 H -0.000000 0.000000 0.000108 0.534401 -0.000138 -0.000023 35 H 0.000000 0.000000 0.000000 -0.000138 0.551169 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000023 0.000000 0.468104 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000196 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.005194 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005339 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000071 42 H 0.000000 -0.000019 -0.000089 -0.000002 -0.000000 0.000411 43 H 0.000000 0.000005 0.001005 -0.000009 -0.000000 0.000072 37 38 39 40 41 42 1 S -0.027220 0.000006 -0.000000 -0.000000 0.000084 -0.000021 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 0.012004 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002854 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000196 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000181 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004516 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029244 9 N 0.003712 0.000019 0.000001 -0.000004 0.014968 0.000002 10 N 0.000000 -0.000000 0.000535 0.000519 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000079 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003981 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.375135 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029281 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006216 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000038 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000095 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001065 21 C -0.000079 0.000000 0.000000 -0.000000 -0.000032 -0.000946 22 C 0.002580 -0.000002 -0.000000 0.000000 -0.000290 0.000189 23 C 0.361355 0.004278 0.000005 0.000001 0.000555 0.000000 24 C -0.006964 -0.010030 -0.000166 -0.000157 -0.011082 0.000000 25 C -0.004549 -0.035272 0.002582 0.002729 -0.038691 0.000000 26 C 0.002312 0.373884 -0.027281 0.000456 0.004221 0.000000 27 C 0.000071 -0.029528 0.379950 0.003769 0.000439 -0.000000 28 C 0.000001 0.003292 -0.038048 -0.038940 0.003391 0.000000 29 C 0.000001 0.000499 0.003687 0.380596 -0.032165 -0.000000 30 C -0.000162 0.004169 0.000524 -0.027339 0.378037 -0.000000 31 C 0.000000 -0.000196 -0.005194 -0.005339 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000089 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000071 0.000411 37 H 0.439100 0.002362 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002362 0.526797 -0.004047 0.000014 -0.000124 0.000000 39 H -0.000002 -0.004047 0.508888 -0.000123 0.000014 0.000000 40 H 0.000000 0.000014 -0.000123 0.509270 -0.003941 0.000000 41 H -0.000008 -0.000124 0.000014 -0.003941 0.509300 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485402 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016976 43 1 S 0.001006 2 F -0.000000 3 F 0.000144 4 O -0.001513 5 H -0.000276 6 N 0.000081 7 N 0.002558 8 N -0.035575 9 N -0.000021 10 N 0.000000 11 C -0.000233 12 C -0.000794 13 C 0.385481 14 C -0.039398 15 C 0.005862 16 C 0.000030 17 C -0.000001 18 C -0.000000 19 C -0.000000 20 C 0.000021 21 C -0.002218 22 C 0.001097 23 C -0.000002 24 C -0.000002 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 0.001005 34 H -0.000009 35 H -0.000000 36 H 0.000072 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016976 43 H 0.503378 Mulliken charges: 1 1 S 0.425270 2 F -0.304447 3 F -0.316302 4 O -0.565166 5 H 0.356025 6 N -0.515351 7 N -0.282320 8 N -0.297811 9 N -0.496506 10 N -0.525759 11 C 0.188628 12 C 0.282207 13 C -0.072476 14 C 0.144566 15 C -0.011664 16 C -0.231170 17 C 0.349035 18 C -0.233713 19 C -0.181417 20 C 0.305476 21 C -0.073334 22 C 0.048258 23 C -0.353050 24 C 0.288530 25 C 0.054683 26 C -0.151490 27 C -0.114245 28 C 0.047168 29 C -0.108426 30 C -0.133949 31 C 0.284947 32 H 0.164807 33 H 0.188372 34 H 0.157500 35 H 0.150092 36 H 0.215238 37 H 0.227490 38 H 0.163880 39 H 0.178675 40 H 0.178488 41 H 0.175430 42 H 0.197555 43 H 0.196277 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.425270 2 F -0.304447 3 F -0.316302 4 O -0.209141 6 N -0.515351 7 N -0.282320 8 N -0.297811 9 N -0.496506 10 N -0.525759 11 C 0.353435 12 C 0.470579 13 C 0.321356 14 C 0.144566 15 C -0.011664 16 C -0.073671 17 C 0.349035 18 C -0.083621 19 C -0.181417 20 C 0.305476 21 C 0.141904 22 C 0.048258 23 C -0.125559 24 C 0.288530 25 C 0.054683 26 C 0.012390 27 C 0.064431 28 C 0.047168 29 C 0.070063 30 C 0.041481 31 C 0.284947 Electronic spatial extent (au): = 101920.5886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3143 Y= -9.5376 Z= 6.6897 Tot= 11.6540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.4703 YY= -317.9125 ZZ= -176.3073 XY= -11.4109 XZ= 38.3994 YZ= -34.3820 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.7597 YY= -92.6825 ZZ= 48.9228 XY= -11.4109 XZ= 38.3994 YZ= -34.3820 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.2676 YYY= -5672.6096 ZZZ= -5074.5772 XYY= -572.7322 XXY= -1399.5367 XXZ= -1150.0655 XZZ= 69.6535 YZZ= -2264.6164 YYZ= -2023.9444 XYZ= 181.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7439.4625 YYYY= -81133.5445 ZZZZ= -109397.1914 XXXY= -8368.0642 XXXZ= -5468.6472 YYYX= -10765.9481 YYYZ= -37773.3252 ZZZX= -896.9979 ZZZY= -51023.0866 XXYY= -12434.2016 XXZZ= -12416.0800 YYZZ= -35314.5491 XXYZ= -9024.9391 YYXZ= -1204.3560 ZZXY= -125.2194 N-N= 2.815454975476D+03 E-N=-9.735977725831D+03 KE= 1.741026976565D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPFD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\04-Apr-2023\0\\# apfd/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=tetrahydrofuran)\\gaussian input\\0,1\S,2.1 833785497,5.3304825122,7.762776405\F,-0.085433701,7.4023162222,1.27180 83186\F,2.977810388,10.137396825,4.8553566789\O,2.6867563118,5.9050891 671,5.07683729\H,1.7372135059,5.7317470239,5.019503518\N,4.8413548653, 6.1990430946,1.5542889815\N,4.8167802114,8.2119505202,2.5884083288\N,4 .6790627956,7.21215523,3.4872913741\N,1.8684531534,7.7119247437,8.7797 259021\N,-0.0651367014,9.16082176,15.9844493157\C,4.9137132066,7.55248 79048,1.44884873\C,4.6845291724,6.0241190673,2.8532267658\C,4.39843096 4,7.4964802733,4.8692814899\C,2.892468271,7.2981402653,5.1722792703\C, 2.0483476988,8.0863175101,4.1189946263\C,1.3003826535,7.3825150561,3.1 717004141\C,0.6294373974,8.0916366356,2.1839702525\C,0.6324720195,9.49 01425451,2.1528283049\C,1.4087627528,10.1682893455,3.0726611733\C,2.11 78650676,9.4761083176,4.0157255084\C,2.5325370139,7.8277186048,6.50121 46786\C,2.1844138029,7.1034502843,7.6268073728\C,1.7637762448,5.489006 147,9.3902910498\C,1.641517826,6.8346953218,9.7662533707\C,1.279409940 4,7.3113329267,11.1082875317\C,1.2047585189,6.4374146726,12.2020377185 \C,0.8582203835,6.9090011607,13.459212432\C,0.582615184,8.2720004846,1 3.6365632073\C,0.658044664,9.155941687,12.5503120037\C,1.0049412824,8. 6738327447,11.2982273603\C,0.2254616472,8.7623482482,14.9313605607\H,5 .0493600021,8.067159176,0.5074747748\H,4.5725627046,5.0862402126,3.376 1263319\H,1.2755388526,6.299605722,3.1442431584\H,-0.0146693258,9.9949 147994,1.4353410382\H,2.5386306482,8.9051489389,6.626076019\H,1.608858 3949,4.6115810848,10.0044722947\H,1.427399551,5.3819671918,12.08468059 08\H,0.8032288832,6.2310944428,14.3044513932\H,0.4437095672,10.2098164 718,12.6943575414\H,1.0660250002,9.3471270573,10.4500537997\H,4.693553 3254,8.5253964093,5.0625954719\H,4.968456306,6.8200431913,5.5105966515 \\Version=ES64L-G16RevA.03\HF=-1753.5868231\RMSD=2.778e-09\RMSF=4.508e -07\Dipole=0.1236438,-3.7523627,2.6319132\Quadrupole=32.5342773,-68.90 71621,36.3728848,-8.4837531,28.5490388,-25.5621794\PG=C01 [X(C21H13F2N 5O1S1)]\\@ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 8 hours 33 minutes 21.0 seconds. Elapsed time: 0 days 2 hours 9 minutes 27.2 seconds. File lengths (MBytes): RWF= 267 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 4 08:08:22 2023. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq --------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-44,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-11637.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1833785497,5.3304825122,7.762776405 F,0,-0.085433701,7.4023162222,1.2718083186 F,0,2.977810388,10.137396825,4.8553566789 O,0,2.6867563118,5.9050891671,5.07683729 H,0,1.7372135059,5.7317470239,5.019503518 N,0,4.8413548653,6.1990430946,1.5542889815 N,0,4.8167802114,8.2119505202,2.5884083288 N,0,4.6790627956,7.21215523,3.4872913741 N,0,1.8684531534,7.7119247437,8.7797259021 N,0,-0.0651367014,9.16082176,15.9844493157 C,0,4.9137132066,7.5524879048,1.44884873 C,0,4.6845291724,6.0241190673,2.8532267658 C,0,4.398430964,7.4964802733,4.8692814899 C,0,2.892468271,7.2981402653,5.1722792703 C,0,2.0483476988,8.0863175101,4.1189946263 C,0,1.3003826535,7.3825150561,3.1717004141 C,0,0.6294373974,8.0916366356,2.1839702525 C,0,0.6324720195,9.4901425451,2.1528283049 C,0,1.4087627528,10.1682893455,3.0726611733 C,0,2.1178650676,9.4761083176,4.0157255084 C,0,2.5325370139,7.8277186048,6.5012146786 C,0,2.1844138029,7.1034502843,7.6268073728 C,0,1.7637762448,5.489006147,9.3902910498 C,0,1.641517826,6.8346953218,9.7662533707 C,0,1.2794099404,7.3113329267,11.1082875317 C,0,1.2047585189,6.4374146726,12.2020377185 C,0,0.8582203835,6.9090011607,13.459212432 C,0,0.582615184,8.2720004846,13.6365632073 C,0,0.658044664,9.155941687,12.5503120037 C,0,1.0049412824,8.6738327447,11.2982273603 C,0,0.2254616472,8.7623482482,14.9313605607 H,0,5.0493600021,8.067159176,0.5074747748 H,0,4.5725627046,5.0862402126,3.3761263319 H,0,1.2755388526,6.299605722,3.1442431584 H,0,-0.0146693258,9.9949147994,1.4353410382 H,0,2.5386306482,8.9051489389,6.626076019 H,0,1.6088583949,4.6115810848,10.0044722947 H,0,1.427399551,5.3819671918,12.0846805908 H,0,0.8032288832,6.2310944428,14.3044513932 H,0,0.4437095672,10.2098164718,12.6943575414 H,0,1.0660250002,9.3471270573,10.4500537997 H,0,4.6935533254,8.5253964093,5.0625954719 H,0,4.968456306,6.8200431913,5.5105966515 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7782 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6882 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3484 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3718 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9669 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4114 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3595 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.32 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3515 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3202 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3467 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4386 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3395 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1629 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5489 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0877 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5631 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4752 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3972 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3954 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3888 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0835 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3989 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3815 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0901 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.368 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.383 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0847 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4026 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0822 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4695 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.402 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4028 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3867 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.085 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4018 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0849 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4025 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4299 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3858 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0851 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0846 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8675 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.9098 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.3906 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2428 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.8195 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.8378 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 128.8642 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.0768 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2426 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2301 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5253 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2978 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1602 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.5421 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.6274 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.744 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.8609 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4974 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.2493 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.8627 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.766 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.9267 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.3146 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.1888 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.5612 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 107.1139 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.4703 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.6822 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.5685 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.9234 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.2006 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.7651 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.4394 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.8128 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.6868 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.499 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.4433 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.9902 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 120.126 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.7798 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.1981 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 121.9497 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.3451 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.3188 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.336 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7326 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.7703 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.4169 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.7267 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.4371 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.8295 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.5918 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.1286 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.2745 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5616 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1381 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.3002 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.5697 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.7327 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.6941 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6352 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.4299 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.9345 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.2809 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8083 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9107 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.6023 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9147 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.483 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6112 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.0794 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.3093 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9851 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9896 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.4157 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.3472 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0169 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.1422 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -164.9842 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.7867 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 73.7513 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.2122 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7032 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6479 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.325 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.6908 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.4283 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.2955 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.205 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.8881 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.0863 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 172.8748 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -7.0996 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.2743 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -20.6088 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -140.271 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -70.94 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 168.1768 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 48.5147 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.7128 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.2097 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.7138 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9339 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 69.198 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.843 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -169.0425 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -171.5685 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.3905 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -49.8091 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -51.2233 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.2643 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 70.5362 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.8292 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.6737 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 110.7018 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.1427 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -128.3477 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.8078 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 7.6797 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.4346 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -109.6049 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.2808 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 130.959 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -49.1552 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -175.5542 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 0.5672 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.5179 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.6035 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 1.3163 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 178.2255 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -172.5819 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.3273 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.7576 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.0897 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.5015 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.3458 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -177.9149 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.9827 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.9708 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.1317 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.1695 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.7928 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.3806 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.4554 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.9413 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.5575 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.9464 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.5548 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.3908 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.5645 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.6544 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.5193 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -171.6108 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 8.256 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 9.2579 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -170.8752 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8636 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.8258 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.2698 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.0408 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.879 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0119 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.2511 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.858 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.1038 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8672 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.2207 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.5428 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.084 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9747 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.6807 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.21 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.1024 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9867 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9931 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.096 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0666 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9562 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8438 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0458 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183379 5.330483 7.762776 2 9 0 -0.085434 7.402316 1.271808 3 9 0 2.977810 10.137397 4.855357 4 8 0 2.686756 5.905089 5.076837 5 1 0 1.737214 5.731747 5.019504 6 7 0 4.841355 6.199043 1.554289 7 7 0 4.816780 8.211951 2.588408 8 7 0 4.679063 7.212155 3.487291 9 7 0 1.868453 7.711925 8.779726 10 7 0 -0.065137 9.160822 15.984449 11 6 0 4.913713 7.552488 1.448849 12 6 0 4.684529 6.024119 2.853227 13 6 0 4.398431 7.496480 4.869281 14 6 0 2.892468 7.298140 5.172279 15 6 0 2.048348 8.086318 4.118995 16 6 0 1.300383 7.382515 3.171700 17 6 0 0.629437 8.091637 2.183970 18 6 0 0.632472 9.490143 2.152828 19 6 0 1.408763 10.168289 3.072661 20 6 0 2.117865 9.476108 4.015726 21 6 0 2.532537 7.827719 6.501215 22 6 0 2.184414 7.103450 7.626807 23 6 0 1.763776 5.489006 9.390291 24 6 0 1.641518 6.834695 9.766253 25 6 0 1.279410 7.311333 11.108288 26 6 0 1.204759 6.437415 12.202038 27 6 0 0.858220 6.909001 13.459212 28 6 0 0.582615 8.272000 13.636563 29 6 0 0.658045 9.155942 12.550312 30 6 0 1.004941 8.673833 11.298227 31 6 0 0.225462 8.762348 14.931361 32 1 0 5.049360 8.067159 0.507475 33 1 0 4.572563 5.086240 3.376126 34 1 0 1.275539 6.299606 3.144243 35 1 0 -0.014669 9.994915 1.435341 36 1 0 2.538631 8.905149 6.626076 37 1 0 1.608858 4.611581 10.004472 38 1 0 1.427400 5.381967 12.084681 39 1 0 0.803229 6.231094 14.304451 40 1 0 0.443710 10.209816 12.694358 41 1 0 1.066025 9.347127 10.450054 42 1 0 4.693553 8.525396 5.062595 43 1 0 4.968456 6.820043 5.510597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.181411 0.000000 3 F 5.673679 5.450316 0.000000 4 O 2.792460 4.940139 4.248081 0.000000 5 H 2.808135 4.489773 4.579932 0.966937 0.000000 6 N 6.809152 5.079459 5.466304 4.139692 4.675657 7 N 6.481647 5.140102 3.496886 4.006356 4.641698 8 N 5.296122 5.257847 3.650055 2.864326 3.632322 9 N 2.608569 7.764171 4.744920 4.200674 4.251776 10 N 9.344690 14.817374 11.578857 11.711051 11.629147 11 C 7.228950 5.004534 4.694014 4.564599 5.114179 12 C 5.553428 5.210840 4.882670 2.991606 3.669456 13 C 4.239141 5.749411 2.998799 2.346366 3.196706 14 C 3.329438 4.908404 2.858164 1.411389 1.952317 15 C 4.570559 3.623169 2.369189 2.466330 2.540024 16 C 5.105732 2.351695 3.638384 2.781073 2.515995 17 C 6.415745 1.348422 4.103206 4.169200 3.851817 18 C 7.153992 2.377100 3.636373 5.061869 4.854258 19 C 6.782447 3.623024 2.375051 4.881072 4.856025 20 C 5.588461 4.084632 1.371783 3.768524 3.895216 21 C 2.819510 5.863568 2.870841 2.397736 2.687211 22 C 1.778174 6.754816 4.185122 2.861951 2.979864 23 C 1.688194 8.543424 6.606591 4.430677 4.377603 24 C 2.563238 8.686780 6.067159 4.893599 4.874145 25 C 3.991663 9.931133 7.068971 6.351105 6.306978 26 C 4.678679 11.048328 8.414708 7.297134 7.236731 27 C 6.057817 12.233833 9.430882 8.638032 8.566635 28 C 6.761386 12.413291 9.291192 9.126806 9.057577 29 C 6.315163 11.438208 8.096722 8.398603 8.342829 30 C 5.006607 10.165370 6.895275 7.014281 6.972407 31 C 8.185337 13.730612 10.535276 10.551471 10.474486 32 H 8.266961 5.233768 5.242259 5.579921 6.064888 33 H 5.001055 5.611532 5.499595 2.668182 3.340146 34 H 4.805645 2.564026 4.533683 2.425304 2.013010 35 H 8.162400 2.598715 4.546619 6.106134 5.838657 36 H 3.767829 6.149179 2.201536 3.379710 3.646070 37 H 2.423240 9.322996 7.676071 5.207362 5.110886 38 H 4.387825 11.103544 8.790962 7.139293 7.080611 39 H 6.746067 13.115307 10.453392 9.423525 9.345156 40 H 7.152261 11.774408 8.238741 9.032638 8.979401 41 H 4.960179 9.452425 5.964904 6.583757 6.558380 42 H 4.878466 6.202426 2.363317 3.300522 4.067712 43 H 3.879145 6.621795 3.923881 2.496286 3.444777 6 7 8 9 10 6 N 0.000000 7 N 2.263140 0.000000 8 N 2.188432 1.351498 0.000000 9 N 7.958259 6.875687 6.013249 0.000000 10 N 15.526600 14.289415 13.508652 7.599086 0.000000 11 C 1.359473 1.320183 2.079936 7.939823 15.448604 12 C 1.320012 2.207765 1.346662 6.775128 14.311787 13 C 3.587297 2.426787 1.438573 4.662486 12.092991 14 C 4.253943 3.348793 2.457335 3.772731 11.363100 15 C 4.235612 3.165864 2.843215 4.679204 12.100016 16 C 4.068797 3.659678 3.397661 5.646341 13.007442 17 C 4.660328 4.208549 4.344145 6.721855 13.859250 18 C 5.376270 4.396810 4.831658 6.971763 13.853117 19 C 5.462880 3.959336 4.427811 6.230219 13.034632 20 C 4.920897 3.304462 3.458968 5.086281 12.170261 21 C 5.696955 4.547027 3.751030 2.376137 9.922541 22 C 6.689751 5.791683 4.834323 1.341377 8.896260 23 C 8.448584 7.937309 6.805405 2.307621 7.765956 24 C 8.836253 7.968725 6.985307 1.339503 6.854888 25 C 10.256877 9.268896 8.345481 2.435086 5.385663 26 C 11.254164 10.421974 9.413704 3.711750 4.830757 27 C 12.573647 11.642262 10.683162 4.854158 3.507151 28 C 12.977495 11.831884 10.995994 5.055288 2.592712 29 C 12.130781 10.836315 10.103724 4.215162 3.509461 30 C 10.760436 9.518634 8.754792 2.830860 4.831449 31 C 14.381344 13.180729 12.377576 6.453326 1.162852 32 H 2.151498 2.098891 3.122092 8.869865 16.336796 33 H 2.151667 3.232678 2.131482 6.588271 14.038528 34 H 3.905523 4.062808 3.540396 5.839936 13.223270 35 H 6.164719 5.277445 5.829697 7.918218 14.573085 36 H 6.192622 4.687563 4.159284 2.551692 9.717208 37 H 9.185568 8.845984 7.659164 3.343580 7.697920 38 H 11.100083 10.472626 9.372193 4.067672 5.631661 39 H 13.374383 12.541852 11.532368 5.818088 3.487084 40 H 12.630389 11.191310 10.568550 4.857334 3.490561 41 H 10.163571 8.784205 8.129711 2.471391 5.651882 42 H 4.212123 2.497005 2.050950 4.739197 11.930456 43 H 4.006765 3.240308 2.081169 4.592677 11.854024 11 12 13 14 15 11 C 0.000000 12 C 2.088232 0.000000 13 C 3.459482 2.512802 0.000000 14 C 4.244297 3.195719 1.548893 0.000000 15 C 3.952844 3.578307 2.536480 1.563065 0.000000 16 C 4.006653 3.660480 3.534498 2.558158 1.397196 17 C 4.380195 4.600685 4.665878 3.831571 2.399511 18 C 4.751749 5.378015 5.053341 4.362286 2.800221 19 C 4.665175 5.287054 4.393691 3.853250 2.416297 20 C 4.255107 4.455940 3.138227 2.584796 1.395355 21 C 5.592151 4.603461 2.500897 1.475152 2.444644 22 C 6.768891 5.495690 3.558131 2.562021 3.645448 23 C 8.789003 7.179857 5.604541 4.726366 5.883330 24 C 8.966700 7.596505 5.658521 4.783749 5.798586 25 C 10.323327 9.022072 6.977662 6.151286 7.074043 26 C 11.429383 9.983981 8.067867 7.280571 8.292533 27 C 12.692909 11.309756 9.309411 8.541830 9.489054 28 C 12.954401 11.754106 9.593076 8.827680 9.631561 29 C 11.996844 10.956932 8.703019 7.929656 8.611861 30 C 10.655805 9.585321 7.364325 6.556106 7.278410 31 C 14.325557 13.162921 10.966382 10.222353 10.985772 32 H 1.081421 3.132039 4.446880 5.196535 4.695691 33 H 3.148517 1.079619 2.840615 3.307776 3.990486 34 H 4.204805 3.432462 3.763073 2.779292 2.177088 35 H 5.500417 6.313484 6.124506 5.448738 3.885972 36 H 5.854433 5.209569 2.920536 2.195724 2.682596 37 H 9.631702 7.911721 6.517250 5.675856 6.848780 38 H 11.401161 9.810249 8.084564 7.321164 8.435119 39 H 13.561294 12.092885 10.175908 9.428684 10.427641 40 H 12.389665 11.504454 9.177899 8.429468 8.978918 41 H 9.952242 9.046974 6.758317 5.948878 6.529694 42 H 3.748891 3.337331 1.087721 2.182223 2.842584 43 H 4.127623 2.788499 1.092603 2.157026 3.473765 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.434399 1.398856 0.000000 19 C 2.789640 2.389478 1.381522 0.000000 20 C 2.400789 2.736331 2.382640 1.367959 0.000000 21 C 3.577999 4.725467 5.028157 4.300711 3.011112 22 C 4.550535 5.746211 6.170030 5.543926 4.321325 23 C 6.516976 7.745416 8.346844 7.869827 6.701367 24 C 6.626055 7.752111 8.126119 7.481390 6.346065 25 C 7.936934 8.981914 9.239372 8.529374 7.462821 26 C 9.080162 10.170011 10.518235 9.864409 8.779700 27 C 10.307891 11.339403 11.599464 10.899840 9.866924 28 C 10.527095 11.454109 11.548269 10.764500 9.816689 29 C 9.566399 10.420874 10.402885 9.561082 8.664453 30 C 8.233786 9.140549 9.189310 8.369971 7.410606 31 C 11.889029 12.771414 12.805711 12.000234 11.101429 32 H 4.649910 4.727256 4.923512 4.924315 4.783997 33 H 4.002728 5.099204 6.034495 5.994076 5.070066 34 H 1.083542 2.133295 3.402347 3.871639 3.399877 35 H 3.401314 2.144245 1.090126 2.176473 3.387513 36 H 3.972956 4.902971 4.897510 3.936862 2.704989 37 H 7.379702 8.615701 9.295268 8.886341 7.732257 38 H 9.135619 10.295782 10.777324 10.204201 9.074512 39 H 11.203173 12.263681 12.582229 11.917268 10.868131 40 H 9.970382 10.723312 10.567753 9.670062 8.869035 41 H 7.542483 8.372276 8.309776 7.430861 6.521011 42 H 4.049107 4.999167 5.088208 4.177174 2.938360 43 H 4.386522 5.613419 6.099574 5.461291 4.173151 21 22 23 24 25 21 C 0.000000 22 C 1.383009 0.000000 23 C 3.795699 2.427600 0.000000 24 C 3.527108 2.223554 1.402560 0.000000 25 C 4.802302 3.603186 2.550882 1.469477 0.000000 26 C 6.016255 4.726104 3.019586 2.506319 1.401997 27 C 7.215339 5.984442 4.403696 3.775847 2.422007 28 C 7.410316 6.328383 5.212583 4.262208 2.792952 29 C 6.470663 5.548281 4.965359 3.755847 2.422418 30 C 5.104977 4.163722 3.789350 2.476813 1.402789 31 C 8.789965 7.742476 6.616996 5.692046 4.222812 32 H 6.505125 7.734439 9.815618 9.942703 11.276570 33 H 4.630722 5.276427 6.649938 7.244435 8.693803 34 H 3.896721 4.643878 6.317322 6.653667 8.028051 35 H 6.070262 7.178495 9.313824 9.062783 10.121371 36 H 1.084658 2.091184 4.462210 3.866821 4.920986 37 H 4.844537 3.491986 1.082170 2.236080 2.935235 38 H 6.195008 4.838306 2.717415 2.744334 2.167417 39 H 8.150474 6.874562 5.061849 4.654278 3.407217 40 H 6.956480 6.193515 5.911470 4.626011 3.408111 41 H 4.478012 3.775659 4.061410 2.666662 2.150177 42 H 2.688191 3.859131 6.044188 5.856431 7.048455 43 H 2.816103 3.508498 5.205157 5.401791 6.721947 26 27 28 29 30 26 C 0.000000 27 C 1.386712 0.000000 28 C 2.410525 1.401848 0.000000 29 C 2.794742 2.432059 1.402492 0.000000 30 C 2.420406 2.793924 2.409905 1.385815 0.000000 31 C 3.716657 2.450000 1.429860 2.451823 3.716864 32 H 12.417722 13.662155 13.869633 12.864642 11.539745 33 H 9.542772 10.898964 11.460598 10.772725 9.399916 34 H 9.059119 10.341378 10.698564 9.849573 8.496919 35 H 11.404585 12.444207 12.336734 11.166871 10.003069 36 H 6.241817 7.314379 7.305738 6.220617 4.922876 37 H 2.885526 4.216257 5.257749 5.294956 4.305857 38 H 1.085040 2.131932 3.387373 3.879640 3.410771 39 H 2.150334 1.084901 2.158713 3.413622 3.878794 40 H 3.879767 3.413532 2.159208 1.085053 2.150211 41 H 3.399282 3.878489 3.397562 2.148042 1.084645 42 H 8.216020 9.371536 9.511937 8.529292 7.246447 43 H 7.686820 8.948880 9.347466 8.578675 7.255526 31 32 33 34 35 31 C 0.000000 32 H 15.225037 0.000000 33 H 12.881556 4.164418 0.000000 34 H 12.087345 4.931381 3.520851 0.000000 35 H 13.554314 5.497415 6.993170 4.270866 0.000000 36 H 8.622580 6.666579 5.411388 4.528512 5.886481 37 H 6.589149 10.675722 7.276250 7.072713 10.249202 38 H 4.579871 12.424192 9.263823 8.988690 11.694754 39 H 2.670969 14.551884 11.616663 11.170408 13.433142 40 H 2.673383 13.203148 11.407361 10.353085 11.270392 41 H 4.596806 10.787036 8.971701 7.918722 9.102339 42 H 10.835706 4.591917 3.832312 4.507443 6.122403 43 H 10.724707 5.156847 2.778267 4.416800 7.177678 36 37 38 39 40 36 H 0.000000 37 H 5.541910 0.000000 38 H 6.591207 2.225688 0.000000 39 H 8.313822 4.664942 2.457232 0.000000 40 H 6.550946 6.319280 4.964623 4.307190 0.000000 41 H 4.121495 4.787338 4.304078 4.963376 2.483628 42 H 2.689308 7.018222 8.358145 10.286416 8.896192 43 H 3.390577 6.029853 7.604323 9.748223 9.141680 41 42 43 41 H 0.000000 42 H 6.546672 0.000000 43 H 6.783315 1.784519 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396538 0.0578459 0.0550161 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4997744004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 = 2815.4549754757 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-11637.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3309 1153. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2130 424. Error on total polarization charges = 0.00893 SCF Done: E(RAPFD) = -1753.58682308 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.35352576D-01 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 2.20D+03 2.43D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 4.21D+02 4.37D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.63D+00 2.58D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.63D-02 1.71D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 7.18D-05 1.06D-03. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.21D-07 2.69D-05. 55 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.68D-10 8.66D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.01D-13 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 830 with 132 vectors. Isotropic polarizability for W= 0.000000 601.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04282 -24.75580 -24.75312 -19.23788 -14.46711 Alpha occ. eigenvalues -- -14.40907 -14.39816 -14.38365 -14.36667 -10.32630 Alpha occ. eigenvalues -- -10.31575 -10.29986 -10.29486 -10.29265 -10.29212 Alpha occ. eigenvalues -- -10.27940 -10.27933 -10.27590 -10.27424 -10.26834 Alpha occ. eigenvalues -- -10.26151 -10.25903 -10.25286 -10.25095 -10.24986 Alpha occ. eigenvalues -- -10.24705 -10.24204 -10.22935 -10.22196 -10.20053 Alpha occ. eigenvalues -- -8.05796 -6.00421 -6.00052 -5.99851 -1.24206 Alpha occ. eigenvalues -- -1.23343 -1.11212 -1.09574 -1.02470 -0.93877 Alpha occ. eigenvalues -- -0.93393 -0.90923 -0.89012 -0.87087 -0.85876 Alpha occ. eigenvalues -- -0.85633 -0.82705 -0.79451 -0.79301 -0.76616 Alpha occ. eigenvalues -- -0.75705 -0.73825 -0.68928 -0.67862 -0.65223 Alpha occ. eigenvalues -- -0.64947 -0.63343 -0.62544 -0.61905 -0.60867 Alpha occ. eigenvalues -- -0.59513 -0.58377 -0.56610 -0.56090 -0.54709 Alpha occ. eigenvalues -- -0.53944 -0.53036 -0.51796 -0.51028 -0.50825 Alpha occ. eigenvalues -- -0.49360 -0.48349 -0.47619 -0.47318 -0.46889 Alpha occ. eigenvalues -- -0.46713 -0.45710 -0.45435 -0.44828 -0.44527 Alpha occ. eigenvalues -- -0.43812 -0.43565 -0.43056 -0.42621 -0.42404 Alpha occ. eigenvalues -- -0.41925 -0.40024 -0.39815 -0.38549 -0.38465 Alpha occ. eigenvalues -- -0.38217 -0.37706 -0.37055 -0.35911 -0.35248 Alpha occ. eigenvalues -- -0.34463 -0.33629 -0.33477 -0.32559 -0.32082 Alpha occ. eigenvalues -- -0.30440 -0.29379 -0.29079 -0.27935 -0.26956 Alpha occ. eigenvalues -- -0.26551 -0.24288 -0.19399 Alpha virt. eigenvalues -- -0.15864 -0.07782 -0.02948 -0.01894 -0.00300 Alpha virt. eigenvalues -- 0.00384 0.00761 0.01143 0.02709 0.03226 Alpha virt. eigenvalues -- 0.05207 0.06410 0.08419 0.09664 0.10209 Alpha virt. eigenvalues -- 0.10711 0.11763 0.12563 0.13728 0.14136 Alpha virt. eigenvalues -- 0.14858 0.15196 0.15657 0.16359 0.16857 Alpha virt. eigenvalues -- 0.17183 0.17511 0.17657 0.18354 0.19108 Alpha virt. eigenvalues -- 0.19713 0.20231 0.20651 0.21910 0.22190 Alpha virt. eigenvalues -- 0.23060 0.23798 0.24738 0.25533 0.26705 Alpha virt. eigenvalues -- 0.27130 0.28484 0.29245 0.29917 0.30480 Alpha virt. eigenvalues -- 0.32126 0.32599 0.34090 0.34686 0.35194 Alpha virt. eigenvalues -- 0.36024 0.37033 0.38333 0.39782 0.40064 Alpha virt. eigenvalues -- 0.41078 0.43233 0.44342 0.45123 0.46486 Alpha virt. eigenvalues -- 0.47416 0.48454 0.49232 0.49533 0.49987 Alpha virt. eigenvalues -- 0.50467 0.51291 0.52267 0.52977 0.53157 Alpha virt. eigenvalues -- 0.53613 0.53858 0.54592 0.54824 0.55634 Alpha virt. eigenvalues -- 0.55921 0.56407 0.57029 0.57555 0.57740 Alpha virt. eigenvalues -- 0.58583 0.59122 0.59367 0.59662 0.60009 Alpha virt. eigenvalues -- 0.61013 0.61329 0.61937 0.62244 0.62542 Alpha virt. eigenvalues -- 0.63836 0.64235 0.64980 0.65574 0.66176 Alpha virt. eigenvalues -- 0.66416 0.66727 0.66894 0.67318 0.68130 Alpha virt. eigenvalues -- 0.70319 0.70334 0.70979 0.71288 0.72318 Alpha virt. eigenvalues -- 0.72437 0.72702 0.73655 0.74817 0.75850 Alpha virt. eigenvalues -- 0.76559 0.76913 0.77336 0.77568 0.78416 Alpha virt. eigenvalues -- 0.78726 0.78959 0.79759 0.80077 0.80732 Alpha virt. eigenvalues -- 0.82170 0.82320 0.83079 0.83382 0.83847 Alpha virt. eigenvalues -- 0.84090 0.84766 0.85615 0.86291 0.86477 Alpha virt. eigenvalues -- 0.86794 0.87595 0.88155 0.88362 0.88910 Alpha virt. eigenvalues -- 0.89893 0.90031 0.90561 0.91528 0.92429 Alpha virt. eigenvalues -- 0.92681 0.93663 0.94373 0.95091 0.96190 Alpha virt. eigenvalues -- 0.97711 0.98614 0.98851 1.00210 1.01313 Alpha virt. eigenvalues -- 1.01906 1.02560 1.04121 1.05307 1.06269 Alpha virt. eigenvalues -- 1.07271 1.09915 1.10397 1.11002 1.12690 Alpha virt. eigenvalues -- 1.13384 1.15196 1.16218 1.16494 1.18025 Alpha virt. eigenvalues -- 1.19251 1.21230 1.21318 1.22366 1.22524 Alpha virt. eigenvalues -- 1.23095 1.24119 1.24895 1.25351 1.26977 Alpha virt. eigenvalues -- 1.27255 1.29262 1.29777 1.30307 1.31429 Alpha virt. eigenvalues -- 1.31716 1.33023 1.34864 1.35247 1.35411 Alpha virt. eigenvalues -- 1.36149 1.36544 1.37087 1.37631 1.38344 Alpha virt. eigenvalues -- 1.38944 1.40039 1.41000 1.41979 1.42814 Alpha virt. eigenvalues -- 1.43575 1.43899 1.45635 1.46722 1.46994 Alpha virt. eigenvalues -- 1.47462 1.48618 1.49694 1.49697 1.50296 Alpha virt. eigenvalues -- 1.51552 1.51995 1.53390 1.53810 1.56495 Alpha virt. eigenvalues -- 1.57854 1.58925 1.61725 1.62839 1.63960 Alpha virt. eigenvalues -- 1.66259 1.66587 1.68387 1.70068 1.71737 Alpha virt. eigenvalues -- 1.72508 1.74374 1.75730 1.76135 1.77034 Alpha virt. eigenvalues -- 1.77579 1.78057 1.79079 1.79653 1.80564 Alpha virt. eigenvalues -- 1.81537 1.81996 1.82991 1.83544 1.84615 Alpha virt. eigenvalues -- 1.85139 1.87096 1.87873 1.88360 1.88577 Alpha virt. eigenvalues -- 1.89387 1.90843 1.91239 1.91743 1.91941 Alpha virt. eigenvalues -- 1.92787 1.92870 1.94748 1.95425 1.95773 Alpha virt. eigenvalues -- 1.95944 1.96692 1.97074 1.98135 1.99431 Alpha virt. eigenvalues -- 2.00041 2.00997 2.02196 2.02706 2.03088 Alpha virt. eigenvalues -- 2.04537 2.05552 2.05697 2.06375 2.06902 Alpha virt. eigenvalues -- 2.08242 2.09190 2.10170 2.10623 2.10884 Alpha virt. eigenvalues -- 2.12572 2.13504 2.14711 2.16207 2.17037 Alpha virt. eigenvalues -- 2.19032 2.20021 2.21810 2.22617 2.24268 Alpha virt. eigenvalues -- 2.24529 2.25494 2.26363 2.27362 2.27698 Alpha virt. eigenvalues -- 2.28453 2.30320 2.30548 2.30771 2.31541 Alpha virt. eigenvalues -- 2.32100 2.32854 2.34550 2.35903 2.36845 Alpha virt. eigenvalues -- 2.37535 2.38748 2.38819 2.39339 2.40066 Alpha virt. eigenvalues -- 2.41787 2.42718 2.43621 2.43941 2.44887 Alpha virt. eigenvalues -- 2.47034 2.47212 2.48106 2.49187 2.49621 Alpha virt. eigenvalues -- 2.50145 2.51082 2.51640 2.52704 2.52809 Alpha virt. eigenvalues -- 2.54495 2.55464 2.56852 2.58138 2.59586 Alpha virt. eigenvalues -- 2.59791 2.60627 2.61397 2.62636 2.63488 Alpha virt. eigenvalues -- 2.63706 2.63938 2.64346 2.65492 2.66299 Alpha virt. eigenvalues -- 2.67401 2.67710 2.69607 2.70475 2.70850 Alpha virt. eigenvalues -- 2.71961 2.74310 2.76473 2.76951 2.78224 Alpha virt. eigenvalues -- 2.80283 2.82038 2.82412 2.82917 2.83183 Alpha virt. eigenvalues -- 2.84749 2.87464 2.88961 2.90654 2.93800 Alpha virt. eigenvalues -- 2.95264 2.96241 2.97423 2.98731 3.04400 Alpha virt. eigenvalues -- 3.04645 3.06850 3.07335 3.09150 3.12859 Alpha virt. eigenvalues -- 3.14691 3.16487 3.18448 3.18982 3.21357 Alpha virt. eigenvalues -- 3.25106 3.26407 3.30395 3.33118 3.35808 Alpha virt. eigenvalues -- 3.38781 3.41204 3.41968 3.44053 3.44759 Alpha virt. eigenvalues -- 3.48873 3.51467 3.51847 3.57553 3.67793 Alpha virt. eigenvalues -- 3.81661 3.83530 3.94883 4.04085 4.05065 Alpha virt. eigenvalues -- 4.05976 4.10527 4.12351 4.13222 4.15333 Alpha virt. eigenvalues -- 4.16063 4.17876 4.18867 4.23166 4.25971 Alpha virt. eigenvalues -- 4.29244 4.33630 4.34601 4.40055 4.42218 Alpha virt. eigenvalues -- 4.42786 4.43726 4.47947 4.53092 4.62760 Alpha virt. eigenvalues -- 4.65843 4.71303 4.79281 4.90656 5.22414 Alpha virt. eigenvalues -- 5.50379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.218459 -0.000000 -0.000003 0.022800 -0.001033 0.000000 2 F -0.000000 9.107026 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.147382 0.000009 0.000001 -0.000000 4 O 0.022800 0.000000 0.000009 8.206816 0.289275 -0.000064 5 H -0.001033 0.000000 0.000001 0.289275 0.376656 0.000005 6 N 0.000000 0.000000 -0.000000 -0.000064 0.000005 6.773677 7 N -0.000000 0.000000 -0.000039 0.000155 0.000003 -0.067556 8 N -0.000027 0.000000 -0.000491 -0.002895 -0.000173 -0.076363 9 N -0.073572 -0.000000 -0.000007 0.000239 0.000004 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000016 -0.000003 0.000002 0.447596 12 C 0.000005 -0.000000 -0.000013 0.002878 -0.000371 0.503844 13 C -0.000085 0.000000 -0.002116 -0.067804 0.008352 0.005789 14 C -0.002035 -0.000020 -0.002598 0.195184 -0.025080 -0.000072 15 C 0.000850 0.004330 -0.062314 -0.035858 -0.005051 -0.000213 16 C -0.000025 -0.041375 0.002069 -0.003913 0.003718 -0.000513 17 C -0.000007 0.273420 0.000115 0.000919 0.000003 -0.000076 18 C 0.000000 -0.042297 0.001891 -0.000007 -0.000029 0.000000 19 C -0.000002 0.004032 -0.038957 -0.000084 0.000012 0.000004 20 C -0.000064 0.000040 0.241978 0.002553 0.000407 0.000030 21 C -0.073172 0.000000 -0.002600 -0.055338 -0.003764 -0.000002 22 C 0.264956 0.000000 0.000865 -0.007501 0.001214 0.000000 23 C 0.309466 0.000000 0.000000 0.000624 -0.000142 0.000000 24 C -0.071973 0.000000 -0.000000 0.000027 -0.000002 -0.000000 25 C 0.001938 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000138 -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 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000130 -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 -0.041216 33 H 0.000031 0.000000 0.000000 0.005186 -0.000198 -0.029481 34 H -0.000052 -0.000918 -0.000015 0.008011 0.000665 0.000061 35 H -0.000000 0.000211 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.004139 -0.000000 0.018991 0.002618 -0.000027 -0.000000 37 H -0.027220 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000006 -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 0.000084 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000021 -0.000000 0.012004 0.002854 -0.000196 -0.000181 43 H 0.001006 -0.000000 0.000144 -0.001513 -0.000276 0.000081 7 8 9 10 11 12 1 S -0.000000 -0.000027 -0.073572 -0.000000 -0.000000 0.000005 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000039 -0.000491 -0.000007 0.000000 0.000016 -0.000013 4 O 0.000155 -0.002895 0.000239 0.000000 -0.000003 0.002878 5 H 0.000003 -0.000173 0.000004 0.000000 0.000002 -0.000371 6 N -0.067556 -0.076363 -0.000000 0.000000 0.447596 0.503844 7 N 6.798604 0.279671 -0.000000 0.000000 0.465395 -0.103847 8 N 0.279671 6.753575 0.000000 0.000000 -0.114546 0.372300 9 N -0.000000 0.000000 6.939484 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.737543 0.000000 0.000000 11 C 0.465395 -0.114546 0.000000 0.000000 4.717609 -0.124891 12 C -0.103847 0.372300 0.000000 0.000000 -0.124891 4.708609 13 C -0.052845 0.238063 -0.000025 -0.000000 0.009305 -0.043625 14 C -0.002293 -0.044627 0.002750 -0.000000 -0.000091 -0.001939 15 C -0.000018 -0.011745 -0.000080 -0.000000 0.000546 -0.000046 16 C -0.001148 0.004214 0.000000 0.000000 0.000569 0.003272 17 C 0.000194 -0.000239 -0.000000 0.000000 0.000462 -0.000019 18 C -0.000156 0.000060 0.000000 0.000000 0.000018 0.000004 19 C 0.000100 -0.000297 -0.000001 0.000000 0.000003 -0.000035 20 C 0.004058 -0.002657 -0.000019 0.000000 0.000021 -0.000028 21 C -0.000135 0.004954 -0.047335 0.000000 -0.000006 0.000346 22 C -0.000001 -0.000011 0.371793 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.109474 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.462430 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064741 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004937 -0.000092 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000125 -0.000108 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.098883 0.000000 0.000000 29 C -0.000000 0.000000 0.000616 -0.000062 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009759 -0.000091 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.886386 0.000000 0.000000 32 H -0.047867 0.005401 -0.000000 0.000000 0.404229 0.005989 33 H 0.003041 -0.041659 -0.000000 0.000000 0.005485 0.391091 34 H -0.000057 0.000074 0.000000 0.000000 -0.000032 0.001092 35 H -0.000001 -0.000000 -0.000000 0.000000 0.000001 -0.000000 36 H -0.000011 0.000047 0.000718 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003712 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000019 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000535 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000004 0.000519 -0.000000 0.000000 41 H -0.000000 0.000000 0.014968 -0.000000 0.000000 0.000000 42 H 0.004516 -0.029244 0.000002 0.000000 -0.000079 0.003981 43 H 0.002558 -0.035575 -0.000021 0.000000 -0.000233 -0.000794 13 14 15 16 17 18 1 S -0.000085 -0.002035 0.000850 -0.000025 -0.000007 0.000000 2 F 0.000000 -0.000020 0.004330 -0.041375 0.273420 -0.042297 3 F -0.002116 -0.002598 -0.062314 0.002069 0.000115 0.001891 4 O -0.067804 0.195184 -0.035858 -0.003913 0.000919 -0.000007 5 H 0.008352 -0.025080 -0.005051 0.003718 0.000003 -0.000029 6 N 0.005789 -0.000072 -0.000213 -0.000513 -0.000076 0.000000 7 N -0.052845 -0.002293 -0.000018 -0.001148 0.000194 -0.000156 8 N 0.238063 -0.044627 -0.011745 0.004214 -0.000239 0.000060 9 N -0.000025 0.002750 -0.000080 0.000000 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009305 -0.000091 0.000546 0.000569 0.000462 0.000018 12 C -0.043625 -0.001939 -0.000046 0.003272 -0.000019 0.000004 13 C 5.043649 0.340059 -0.082524 -0.008160 0.000012 -0.000060 14 C 0.340059 5.000591 0.234688 -0.045163 0.004375 -0.000332 15 C -0.082524 0.234688 5.293551 0.427144 -0.024688 -0.015143 16 C -0.008160 -0.045163 0.427144 5.222879 0.485286 -0.084045 17 C 0.000012 0.004375 -0.024688 0.485286 4.524143 0.497286 18 C -0.000060 -0.000332 -0.015143 -0.084045 0.497286 5.092830 19 C 0.000935 0.008081 -0.070716 -0.059799 -0.023156 0.469078 20 C 0.001282 -0.044520 0.478556 -0.041761 -0.025269 -0.057712 21 C -0.076705 0.368673 -0.069118 0.002290 0.000077 -0.000126 22 C -0.001371 -0.028255 0.001741 0.000103 -0.000003 -0.000002 23 C -0.000002 0.000049 0.000007 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000174 0.000003 -0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -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 -0.000133 0.000002 0.000001 0.000006 0.000007 0.000006 33 H 0.001975 -0.000447 0.000147 0.000070 -0.000000 0.000000 34 H -0.000746 -0.009364 -0.043910 0.360293 -0.016819 0.006041 35 H 0.000001 0.000013 0.000550 0.005302 -0.045075 0.366433 36 H -0.001364 -0.023341 -0.008673 -0.000211 0.000007 -0.000016 37 H -0.000000 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -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 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.375135 -0.029281 -0.006216 0.000038 0.000013 -0.000011 43 H 0.385481 -0.039398 0.005862 0.000030 -0.000001 -0.000000 19 20 21 22 23 24 1 S -0.000002 -0.000064 -0.073172 0.264956 0.309466 -0.071973 2 F 0.004032 0.000040 0.000000 0.000000 0.000000 0.000000 3 F -0.038957 0.241978 -0.002600 0.000865 0.000000 -0.000000 4 O -0.000084 0.002553 -0.055338 -0.007501 0.000624 0.000027 5 H 0.000012 0.000407 -0.003764 0.001214 -0.000142 -0.000002 6 N 0.000004 0.000030 -0.000002 0.000000 0.000000 -0.000000 7 N 0.000100 0.004058 -0.000135 -0.000001 -0.000000 -0.000000 8 N -0.000297 -0.002657 0.004954 -0.000011 -0.000000 -0.000000 9 N -0.000001 -0.000019 -0.047335 0.371793 -0.109474 0.462430 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000003 0.000021 -0.000006 -0.000000 0.000000 -0.000000 12 C -0.000035 -0.000028 0.000346 -0.000003 -0.000000 -0.000000 13 C 0.000935 0.001282 -0.076705 -0.001371 -0.000002 0.000004 14 C 0.008081 -0.044520 0.368673 -0.028255 0.000049 -0.000174 15 C -0.070716 0.478556 -0.069118 0.001741 0.000007 0.000003 16 C -0.059799 -0.041761 0.002290 0.000103 -0.000001 -0.000000 17 C -0.023156 -0.025269 0.000077 -0.000003 -0.000000 0.000000 18 C 0.469078 -0.057712 -0.000126 -0.000002 -0.000000 -0.000000 19 C 5.351667 0.570606 0.001188 -0.000008 0.000000 0.000000 20 C 0.570606 4.562513 -0.003056 0.000263 0.000000 0.000000 21 C 0.001188 -0.003056 5.220770 0.450601 0.005094 0.004529 22 C -0.000008 0.000263 0.450601 5.030280 -0.056625 -0.065340 23 C 0.000000 0.000000 0.005094 -0.056625 5.465314 0.448145 24 C 0.000000 0.000000 0.004529 -0.065340 0.448145 4.695537 25 C 0.000000 0.000000 -0.000230 0.012061 -0.070269 0.339455 26 C -0.000000 0.000000 0.000004 -0.000075 -0.016244 -0.044829 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000119 0.006287 28 C 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000613 29 C -0.000000 -0.000000 -0.000000 -0.000014 -0.000215 0.006776 30 C -0.000000 -0.000000 -0.000019 -0.000039 0.010961 -0.042050 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000002 32 H 0.000002 0.000001 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000008 0.000046 -0.000000 0.000000 -0.000000 34 H -0.000053 0.003356 0.000548 -0.000015 -0.000000 -0.000000 35 H -0.031452 0.002904 0.000002 -0.000000 0.000000 0.000000 36 H 0.000174 -0.000034 0.349093 -0.026448 0.000052 0.000435 37 H 0.000000 0.000000 -0.000079 0.002580 0.361355 -0.006964 38 H -0.000000 0.000000 0.000000 -0.000002 0.004278 -0.010030 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000166 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000157 41 H -0.000000 -0.000000 -0.000032 -0.000290 0.000555 -0.011082 42 H 0.000095 0.001065 -0.000946 0.000189 0.000000 0.000000 43 H -0.000000 0.000021 -0.002218 0.001097 -0.000002 -0.000002 25 26 27 28 29 30 1 S 0.001938 0.000138 0.000001 -0.000001 0.000013 0.000130 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 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.064741 0.004937 -0.000125 -0.000003 0.000616 -0.009759 10 N 0.000013 -0.000092 -0.000108 -0.098883 -0.000062 -0.000091 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 16 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000230 0.000004 -0.000000 0.000000 -0.000000 -0.000019 22 C 0.012061 -0.000075 0.000002 0.000001 -0.000014 -0.000039 23 C -0.070269 -0.016244 0.000119 -0.000002 -0.000215 0.010961 24 C 0.339455 -0.044829 0.006287 0.000613 0.006776 -0.042050 25 C 4.844087 0.539730 -0.030640 -0.021058 -0.033601 0.500676 26 C 0.539730 4.949448 0.510240 -0.041640 -0.046275 -0.062561 27 C -0.030640 0.510240 4.854974 0.535999 -0.031175 -0.045154 28 C -0.021058 -0.041640 0.535999 4.911747 0.530083 -0.039589 29 C -0.033601 -0.046275 -0.031175 0.530083 4.876980 0.493842 30 C 0.500676 -0.062561 -0.045154 -0.039589 0.493842 4.967618 31 C 0.001107 0.005116 -0.040878 0.245869 -0.041162 0.004760 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.004549 0.002312 0.000071 0.000001 0.000001 -0.000162 38 H -0.035272 0.373884 -0.029528 0.003292 0.000499 0.004169 39 H 0.002582 -0.027281 0.379950 -0.038048 0.003687 0.000524 40 H 0.002729 0.000456 0.003769 -0.038940 0.380596 -0.027339 41 H -0.038691 0.004221 0.000439 0.003391 -0.032165 0.378037 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000031 -0.000052 -0.000000 0.004139 2 F 0.000000 -0.000000 0.000000 -0.000918 0.000211 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000015 -0.000009 0.018991 4 O 0.000000 0.000000 0.005186 0.008011 -0.000000 0.002618 5 H 0.000000 0.000000 -0.000198 0.000665 -0.000000 -0.000027 6 N 0.000000 -0.041216 -0.029481 0.000061 0.000000 -0.000000 7 N 0.000000 -0.047867 0.003041 -0.000057 -0.000001 -0.000011 8 N 0.000000 0.005401 -0.041659 0.000074 -0.000000 0.000047 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000718 10 N 0.886386 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404229 0.005485 -0.000032 0.000001 -0.000000 12 C 0.000000 0.005989 0.391091 0.001092 -0.000000 -0.000005 13 C 0.000000 -0.000133 0.001975 -0.000746 0.000001 -0.001364 14 C 0.000000 0.000002 -0.000447 -0.009364 0.000013 -0.023341 15 C -0.000000 0.000001 0.000147 -0.043910 0.000550 -0.008673 16 C -0.000000 0.000006 0.000070 0.360293 0.005302 -0.000211 17 C -0.000000 0.000007 -0.000000 -0.016819 -0.045075 0.000007 18 C -0.000000 0.000006 0.000000 0.006041 0.366433 -0.000016 19 C 0.000000 0.000002 0.000000 -0.000053 -0.031452 0.000174 20 C 0.000000 0.000001 -0.000008 0.003356 0.002904 -0.000034 21 C -0.000000 -0.000000 0.000046 0.000548 0.000002 0.349093 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.026448 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 0.000435 25 C 0.001107 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005116 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040878 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245869 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041162 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004760 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.664763 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.508883 -0.000104 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000104 0.475431 0.000108 0.000000 -0.000001 34 H -0.000000 0.000000 0.000108 0.534401 -0.000138 -0.000023 35 H 0.000000 0.000000 0.000000 -0.000138 0.551169 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000023 0.000000 0.468104 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000196 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.005194 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005339 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000071 42 H 0.000000 -0.000019 -0.000089 -0.000002 -0.000000 0.000411 43 H 0.000000 0.000005 0.001005 -0.000009 -0.000000 0.000072 37 38 39 40 41 42 1 S -0.027220 0.000006 -0.000000 -0.000000 0.000084 -0.000021 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 0.012004 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002854 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000196 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000181 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004516 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029244 9 N 0.003712 0.000019 0.000001 -0.000004 0.014968 0.000002 10 N 0.000000 -0.000000 0.000535 0.000519 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000079 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003981 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.375135 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029281 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006216 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000038 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000095 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001065 21 C -0.000079 0.000000 0.000000 -0.000000 -0.000032 -0.000946 22 C 0.002580 -0.000002 -0.000000 0.000000 -0.000290 0.000189 23 C 0.361355 0.004278 0.000005 0.000001 0.000555 0.000000 24 C -0.006964 -0.010030 -0.000166 -0.000157 -0.011082 0.000000 25 C -0.004549 -0.035272 0.002582 0.002729 -0.038691 0.000000 26 C 0.002312 0.373884 -0.027281 0.000456 0.004221 0.000000 27 C 0.000071 -0.029528 0.379950 0.003769 0.000439 -0.000000 28 C 0.000001 0.003292 -0.038048 -0.038940 0.003391 0.000000 29 C 0.000001 0.000499 0.003687 0.380596 -0.032165 -0.000000 30 C -0.000162 0.004169 0.000524 -0.027339 0.378037 -0.000000 31 C 0.000000 -0.000196 -0.005194 -0.005339 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000089 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000071 0.000411 37 H 0.439100 0.002362 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002362 0.526797 -0.004047 0.000014 -0.000124 0.000000 39 H -0.000002 -0.004047 0.508888 -0.000123 0.000014 0.000000 40 H 0.000000 0.000014 -0.000123 0.509270 -0.003941 0.000000 41 H -0.000008 -0.000124 0.000014 -0.003941 0.509300 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485402 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016976 43 1 S 0.001006 2 F -0.000000 3 F 0.000144 4 O -0.001513 5 H -0.000276 6 N 0.000081 7 N 0.002558 8 N -0.035575 9 N -0.000021 10 N 0.000000 11 C -0.000233 12 C -0.000794 13 C 0.385481 14 C -0.039398 15 C 0.005862 16 C 0.000030 17 C -0.000001 18 C -0.000000 19 C -0.000000 20 C 0.000021 21 C -0.002218 22 C 0.001097 23 C -0.000002 24 C -0.000002 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 0.001005 34 H -0.000009 35 H -0.000000 36 H 0.000072 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016976 43 H 0.503378 Mulliken charges: 1 1 S 0.425270 2 F -0.304447 3 F -0.316302 4 O -0.565167 5 H 0.356025 6 N -0.515351 7 N -0.282319 8 N -0.297811 9 N -0.496506 10 N -0.525760 11 C 0.188628 12 C 0.282207 13 C -0.072476 14 C 0.144566 15 C -0.011664 16 C -0.231170 17 C 0.349035 18 C -0.233713 19 C -0.181417 20 C 0.305476 21 C -0.073335 22 C 0.048258 23 C -0.353050 24 C 0.288529 25 C 0.054683 26 C -0.151490 27 C -0.114245 28 C 0.047168 29 C -0.108426 30 C -0.133949 31 C 0.284947 32 H 0.164807 33 H 0.188372 34 H 0.157500 35 H 0.150092 36 H 0.215238 37 H 0.227490 38 H 0.163880 39 H 0.178675 40 H 0.178488 41 H 0.175430 42 H 0.197555 43 H 0.196277 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.425270 2 F -0.304447 3 F -0.316302 4 O -0.209141 6 N -0.515351 7 N -0.282319 8 N -0.297811 9 N -0.496506 10 N -0.525760 11 C 0.353435 12 C 0.470579 13 C 0.321356 14 C 0.144566 15 C -0.011664 16 C -0.073671 17 C 0.349035 18 C -0.083621 19 C -0.181417 20 C 0.305476 21 C 0.141903 22 C 0.048258 23 C -0.125559 24 C 0.288529 25 C 0.054683 26 C 0.012390 27 C 0.064431 28 C 0.047168 29 C 0.070063 30 C 0.041481 31 C 0.284947 APT charges: 1 1 S 0.449117 2 F -0.802846 3 F -0.333475 4 O -0.510532 5 H 0.232790 6 N -0.600144 7 N -0.304904 8 N -0.396435 9 N 0.051389 10 N -0.593730 11 C 0.296734 12 C 0.408043 13 C 0.535611 14 C 0.018489 15 C 0.415273 16 C -0.278668 17 C 0.772638 18 C 0.616762 19 C -0.901499 20 C 0.089869 21 C 0.596720 22 C -0.082354 23 C -0.693024 24 C -0.136280 25 C 0.205004 26 C -0.185810 27 C 0.054819 28 C -0.102181 29 C 0.003971 30 C -0.217015 31 C 0.491569 32 H 0.075215 33 H 0.122519 34 H 0.120496 35 H -0.059170 36 H 0.077954 37 H 0.174367 38 H 0.093969 39 H 0.060166 40 H 0.064162 41 H 0.111621 42 H 0.064279 43 H -0.005478 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.449117 2 F -0.802846 3 F -0.333475 4 O -0.277742 6 N -0.600144 7 N -0.304904 8 N -0.396435 9 N 0.051389 10 N -0.593730 11 C 0.371950 12 C 0.530561 13 C 0.594412 14 C 0.018489 15 C 0.415273 16 C -0.158173 17 C 0.772638 18 C 0.557591 19 C -0.901499 20 C 0.089869 21 C 0.674674 22 C -0.082354 23 C -0.518656 24 C -0.136280 25 C 0.205004 26 C -0.091841 27 C 0.114985 28 C -0.102181 29 C 0.068133 30 C -0.105394 31 C 0.491569 Electronic spatial extent (au): = 101920.5886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3143 Y= -9.5375 Z= 6.6896 Tot= 11.6540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.4703 YY= -317.9124 ZZ= -176.3075 XY= -11.4110 XZ= 38.3994 YZ= -34.3821 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.7597 YY= -92.6823 ZZ= 48.9226 XY= -11.4110 XZ= 38.3994 YZ= -34.3821 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.2676 YYY= -5672.6080 ZZZ= -5074.5798 XYY= -572.7322 XXY= -1399.5368 XXZ= -1150.0656 XZZ= 69.6532 YZZ= -2264.6180 YYZ= -2023.9451 XYZ= 181.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7439.4628 YYYY= -81133.5263 ZZZZ= -109397.2297 XXXY= -8368.0647 XXXZ= -5468.6476 YYYX= -10765.9473 YYYZ= -37773.3294 ZZZX= -896.9986 ZZZY= -51023.1097 XXYY= -12434.2023 XXZZ= -12416.0809 YYZZ= -35314.5629 XXYZ= -9024.9399 YYXZ= -1204.3569 ZZXY= -125.2205 N-N= 2.815454975476D+03 E-N=-9.735977729642D+03 KE= 1.741026978179D+03 Exact polarizability: 208.529 -55.089 487.993 5.416-264.8681106.809 Approx polarizability: 294.396-204.3901307.162 230.465********2376.909 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.2391 -2.7484 0.0015 0.0020 0.0020 1.9149 Low frequencies --- 9.4599 12.4777 27.9859 Diagonal vibrational polarizability: 261.6636542 199.7313370 344.4547546 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 9.2947 12.3043 27.9485 Red. masses -- 3.7909 9.7430 8.7474 Frc consts -- 0.0002 0.0009 0.0040 IR Inten -- 0.0618 0.7317 3.0414 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.07 -0.02 0.01 0.19 0.07 0.02 2 9 -0.00 0.05 -0.01 -0.21 0.04 0.26 0.01 0.06 -0.06 3 9 0.04 -0.01 0.00 0.17 -0.04 -0.01 -0.03 0.07 -0.02 4 8 -0.03 -0.00 -0.00 0.12 -0.03 -0.00 -0.07 0.07 0.01 5 1 -0.03 0.01 0.00 0.11 -0.03 0.02 -0.08 0.09 0.06 6 7 -0.03 -0.03 -0.00 -0.09 0.02 -0.13 -0.06 -0.24 0.08 7 7 0.01 -0.03 0.00 -0.02 0.00 -0.09 -0.09 -0.15 -0.09 8 7 -0.01 -0.03 -0.00 0.03 -0.01 -0.10 -0.06 -0.07 -0.00 9 7 0.01 0.01 0.00 0.12 -0.01 -0.00 0.04 0.06 0.02 10 7 -0.03 -0.02 -0.00 -0.23 0.05 -0.11 -0.24 -0.15 0.00 11 6 -0.00 -0.03 0.00 -0.09 0.03 -0.11 -0.09 -0.25 -0.04 12 6 -0.03 -0.03 -0.00 -0.02 -0.00 -0.12 -0.04 -0.13 0.10 13 6 -0.01 -0.03 -0.00 0.11 -0.04 -0.08 -0.05 0.04 -0.03 14 6 -0.01 -0.00 -0.00 0.13 -0.03 0.00 -0.05 0.07 -0.01 15 6 0.00 0.01 -0.00 0.06 -0.01 0.07 -0.03 0.07 -0.02 16 6 -0.00 0.02 -0.00 -0.04 0.00 0.13 -0.02 0.07 -0.03 17 6 0.01 0.04 -0.00 -0.11 0.02 0.19 0.00 0.06 -0.05 18 6 0.03 0.04 -0.00 -0.09 0.02 0.20 0.03 0.06 -0.07 19 6 0.04 0.02 -0.00 0.01 0.00 0.13 0.01 0.06 -0.06 20 6 0.03 0.01 0.00 0.08 -0.01 0.06 -0.02 0.07 -0.03 21 6 -0.00 -0.00 -0.00 0.17 -0.03 0.01 -0.03 0.08 -0.00 22 6 -0.00 0.00 0.00 0.13 -0.02 0.01 0.06 0.07 0.02 23 6 0.00 0.01 0.01 0.02 -0.01 -0.01 0.22 0.05 0.03 24 6 0.01 0.01 0.00 0.05 -0.01 -0.01 0.13 0.04 0.03 25 6 0.01 0.01 0.00 0.01 0.01 -0.03 0.09 0.01 0.03 26 6 0.24 0.04 0.05 -0.04 0.02 -0.02 0.01 -0.02 -0.00 27 6 0.23 0.04 0.05 -0.10 0.03 -0.04 -0.06 -0.06 -0.01 28 6 -0.01 -0.01 0.00 -0.11 0.03 -0.07 -0.06 -0.06 0.02 29 6 -0.23 -0.04 -0.04 -0.06 0.02 -0.07 0.03 -0.02 0.06 30 6 -0.22 -0.03 -0.04 -0.00 0.01 -0.05 0.10 0.01 0.06 31 6 -0.02 -0.01 -0.00 -0.18 0.04 -0.09 -0.15 -0.11 0.01 32 1 0.01 -0.03 0.00 -0.14 0.04 -0.10 -0.11 -0.33 -0.08 33 1 -0.05 -0.03 -0.00 0.00 -0.01 -0.14 -0.01 -0.09 0.18 34 1 -0.02 0.02 -0.00 -0.07 0.01 0.13 -0.03 0.07 -0.01 35 1 0.04 0.05 -0.00 -0.16 0.04 0.27 0.05 0.06 -0.10 36 1 0.01 -0.00 -0.00 0.22 -0.03 0.02 -0.07 0.08 -0.02 37 1 -0.01 0.01 0.01 -0.03 -0.01 -0.01 0.31 0.04 0.04 38 1 0.44 0.08 0.08 -0.03 0.02 -0.00 -0.01 -0.02 -0.02 39 1 0.41 0.07 0.08 -0.13 0.03 -0.04 -0.13 -0.09 -0.03 40 1 -0.42 -0.07 -0.08 -0.07 0.02 -0.09 0.04 -0.03 0.08 41 1 -0.39 -0.06 -0.08 0.03 -0.00 -0.06 0.16 0.04 0.09 42 1 0.01 -0.03 0.00 0.13 -0.04 -0.07 -0.04 0.05 -0.10 43 1 -0.02 -0.04 -0.00 0.14 -0.06 -0.12 -0.05 0.08 0.02 4 5 6 A A A Frequencies -- 30.3570 42.2205 46.7807 Red. masses -- 8.4014 6.9520 9.4701 Frc consts -- 0.0046 0.0073 0.0122 IR Inten -- 0.5573 1.5482 2.4468 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.04 -0.07 0.13 -0.05 0.04 0.06 -0.11 0.00 2 9 -0.20 0.01 0.14 -0.18 0.10 0.02 0.12 0.15 -0.10 3 9 0.01 0.05 -0.07 0.03 -0.06 -0.04 -0.16 0.02 0.22 4 8 0.06 0.05 -0.02 -0.14 -0.04 -0.05 0.02 -0.02 -0.06 5 1 0.07 0.03 -0.07 -0.14 -0.03 0.03 0.02 -0.03 -0.05 6 7 0.31 -0.17 0.15 0.13 0.09 0.01 0.11 -0.08 0.05 7 7 0.03 -0.08 -0.05 0.17 0.02 0.14 -0.16 -0.03 -0.06 8 7 0.08 -0.00 0.04 -0.02 -0.02 0.06 -0.00 0.00 0.00 9 7 -0.04 0.03 -0.04 -0.08 -0.05 -0.02 -0.01 -0.12 -0.01 10 7 0.12 -0.07 0.03 -0.05 0.09 -0.06 0.04 0.26 -0.14 11 6 0.17 -0.18 0.02 0.25 0.09 0.11 -0.08 -0.08 -0.02 12 6 0.25 -0.06 0.15 -0.04 0.02 -0.02 0.15 -0.03 0.07 13 6 0.02 0.09 0.00 -0.09 -0.08 0.05 -0.02 0.03 -0.01 14 6 0.02 0.06 -0.02 -0.11 -0.05 -0.03 -0.01 -0.02 -0.01 15 6 -0.00 0.04 -0.02 -0.06 -0.02 -0.05 -0.03 0.02 0.03 16 6 -0.06 0.03 0.04 -0.12 0.02 -0.03 0.05 0.06 -0.05 17 6 -0.14 0.02 0.08 -0.11 0.06 -0.01 0.03 0.11 -0.01 18 6 -0.15 0.02 0.07 -0.02 0.06 -0.02 -0.07 0.11 0.13 19 6 -0.09 0.03 0.02 0.04 0.02 -0.04 -0.14 0.08 0.21 20 6 -0.02 0.04 -0.03 0.01 -0.02 -0.05 -0.11 0.04 0.16 21 6 -0.00 0.05 -0.03 -0.14 -0.04 -0.04 -0.01 -0.08 0.01 22 6 -0.04 0.05 -0.04 -0.06 -0.05 -0.01 0.01 -0.11 -0.01 23 6 -0.09 0.03 -0.07 0.18 -0.04 0.05 0.06 -0.11 0.01 24 6 -0.06 0.02 -0.05 0.05 -0.04 0.01 0.01 -0.11 -0.01 25 6 -0.05 0.00 -0.04 0.04 -0.02 0.01 -0.00 -0.07 -0.02 26 6 -0.01 -0.01 -0.05 0.01 -0.00 0.02 -0.00 -0.02 0.02 27 6 0.03 -0.03 -0.04 -0.00 0.02 0.01 0.00 0.05 -0.00 28 6 0.03 -0.03 -0.01 0.01 0.03 -0.02 0.01 0.07 -0.08 29 6 -0.02 -0.02 -0.00 0.04 0.01 -0.03 0.00 0.01 -0.13 30 6 -0.05 -0.00 -0.02 0.05 -0.02 -0.02 -0.00 -0.06 -0.10 31 6 0.08 -0.05 0.01 -0.02 0.06 -0.04 0.03 0.16 -0.11 32 1 0.17 -0.25 -0.02 0.40 0.13 0.15 -0.17 -0.11 -0.05 33 1 0.33 -0.03 0.24 -0.18 -0.01 -0.09 0.29 -0.02 0.12 34 1 -0.06 0.03 0.04 -0.19 0.02 -0.01 0.12 0.06 -0.14 35 1 -0.21 0.01 0.12 -0.01 0.09 -0.01 -0.09 0.13 0.16 36 1 0.00 0.05 -0.02 -0.21 -0.04 -0.05 -0.05 -0.09 0.05 37 1 -0.12 0.02 -0.09 0.31 -0.04 0.09 0.09 -0.11 0.01 38 1 0.00 -0.01 -0.07 -0.01 -0.01 0.04 -0.01 -0.02 0.07 39 1 0.06 -0.04 -0.04 -0.03 0.04 0.02 0.00 0.10 0.03 40 1 -0.02 -0.02 0.02 0.04 0.01 -0.06 0.00 0.01 -0.18 41 1 -0.08 0.01 -0.01 0.07 -0.03 -0.03 -0.00 -0.11 -0.13 42 1 -0.02 0.12 -0.06 -0.07 -0.10 0.11 -0.06 0.05 -0.03 43 1 0.03 0.16 0.07 -0.15 -0.13 0.06 0.01 0.07 0.00 7 8 9 A A A Frequencies -- 59.8953 77.7172 90.3064 Red. masses -- 10.0893 6.1251 8.0589 Frc consts -- 0.0213 0.0218 0.0387 IR Inten -- 0.7865 0.5892 0.5195 Atom AN X Y Z X Y Z X Y Z 1 16 0.25 0.01 0.04 0.05 0.04 0.00 -0.04 -0.02 -0.10 2 9 -0.02 0.00 0.06 0.08 -0.01 -0.04 -0.03 -0.09 0.10 3 9 0.10 0.00 -0.05 -0.10 0.04 0.07 -0.04 0.13 -0.04 4 8 0.05 0.02 0.02 -0.01 0.01 0.01 0.05 0.11 0.05 5 1 0.05 0.00 0.08 -0.01 0.04 0.01 0.06 0.09 -0.02 6 7 -0.13 -0.02 0.02 -0.09 -0.05 -0.06 -0.22 -0.05 0.12 7 7 -0.06 -0.01 -0.01 0.29 -0.07 -0.00 0.17 -0.00 0.05 8 7 0.00 0.01 0.01 -0.00 -0.07 -0.04 0.02 0.05 0.09 9 7 -0.20 -0.01 -0.04 0.02 0.04 -0.01 0.04 -0.08 0.04 10 7 0.38 0.05 0.08 0.09 -0.06 0.05 -0.03 0.23 -0.17 11 6 -0.14 -0.02 -0.01 0.23 -0.06 -0.02 0.02 -0.06 0.07 12 6 -0.04 -0.00 0.03 -0.22 -0.05 -0.08 -0.21 0.03 0.13 13 6 0.03 0.03 0.02 0.02 -0.03 -0.04 0.02 0.14 0.07 14 6 0.03 0.03 0.02 0.03 0.01 -0.01 0.02 0.12 0.05 15 6 0.03 0.02 0.02 0.02 0.00 -0.00 0.02 0.08 0.02 16 6 -0.01 0.01 0.05 0.08 -0.00 -0.04 0.01 0.03 0.06 17 6 0.02 0.01 0.02 0.00 -0.00 0.01 -0.00 -0.03 0.03 18 6 0.08 0.01 -0.03 -0.15 -0.00 0.12 0.03 -0.04 -0.08 19 6 0.12 0.01 -0.06 -0.19 0.01 0.15 0.04 0.01 -0.11 20 6 0.08 0.01 -0.03 -0.08 0.01 0.07 0.01 0.07 -0.05 21 6 -0.03 0.03 0.00 0.06 0.02 -0.00 0.00 0.07 0.05 22 6 -0.03 0.01 -0.00 0.05 0.03 -0.00 0.01 -0.01 0.00 23 6 0.12 -0.01 0.01 0.00 0.04 -0.01 -0.03 -0.10 -0.08 24 6 -0.13 -0.02 -0.03 -0.01 0.04 -0.02 0.03 -0.12 -0.01 25 6 -0.22 -0.04 -0.05 -0.05 0.03 -0.02 0.04 -0.13 -0.00 26 6 -0.21 -0.04 -0.05 -0.05 0.02 -0.04 0.04 -0.10 0.02 27 6 -0.14 -0.03 -0.03 -0.04 -0.00 -0.03 0.04 -0.05 0.01 28 6 -0.08 -0.02 -0.02 -0.04 -0.00 -0.01 0.04 -0.05 -0.05 29 6 -0.17 -0.03 -0.04 -0.05 0.01 0.00 0.04 -0.08 -0.08 30 6 -0.25 -0.05 -0.05 -0.06 0.03 -0.01 0.05 -0.13 -0.05 31 6 0.15 0.02 0.03 0.02 -0.02 0.02 0.01 0.06 -0.10 32 1 -0.20 -0.04 -0.03 0.41 -0.06 0.01 0.08 -0.12 0.05 33 1 -0.01 0.01 0.05 -0.47 -0.04 -0.11 -0.37 0.07 0.17 34 1 -0.06 0.01 0.09 0.18 -0.01 -0.10 -0.00 0.03 0.12 35 1 0.10 0.01 -0.05 -0.23 -0.02 0.18 0.05 -0.07 -0.12 36 1 -0.13 0.03 -0.02 0.07 0.02 -0.01 -0.00 0.06 0.11 37 1 0.25 -0.02 0.03 -0.01 0.04 -0.01 -0.05 -0.13 -0.13 38 1 -0.24 -0.04 -0.05 -0.05 0.02 -0.05 0.04 -0.11 0.05 39 1 -0.09 -0.02 -0.03 -0.04 -0.01 -0.04 0.03 -0.02 0.03 40 1 -0.15 -0.03 -0.03 -0.05 0.01 0.02 0.04 -0.08 -0.11 41 1 -0.28 -0.05 -0.06 -0.07 0.04 -0.00 0.05 -0.16 -0.08 42 1 0.03 0.03 -0.00 0.04 -0.03 -0.08 -0.01 0.16 -0.00 43 1 0.03 0.04 0.02 0.03 -0.02 -0.03 0.03 0.20 0.12 10 11 12 A A A Frequencies -- 102.5163 128.2440 138.6340 Red. masses -- 6.8299 7.8018 9.7653 Frc consts -- 0.0423 0.0756 0.1106 IR Inten -- 3.1254 1.3072 1.7665 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 -0.02 0.07 -0.05 -0.02 -0.03 -0.01 2 9 -0.03 -0.02 0.03 0.06 -0.02 -0.08 -0.17 0.03 0.07 3 9 -0.11 0.04 0.07 0.11 0.01 -0.18 -0.21 -0.01 0.18 4 8 -0.03 0.02 0.01 -0.18 0.02 0.03 -0.03 -0.03 -0.03 5 1 -0.03 0.01 0.10 -0.20 0.13 0.03 -0.03 -0.02 -0.05 6 7 0.19 -0.02 -0.10 0.05 0.05 -0.00 -0.10 0.03 0.09 7 7 0.00 0.01 -0.16 -0.09 -0.01 0.11 0.02 0.00 0.14 8 7 -0.13 0.03 -0.15 0.01 -0.07 0.05 0.10 -0.02 0.13 9 7 0.16 -0.03 0.10 0.25 0.04 0.10 0.28 0.01 0.01 10 7 0.08 0.10 0.04 0.15 0.20 -0.03 0.18 -0.27 0.07 11 6 0.18 -0.03 -0.12 -0.06 0.06 0.07 -0.10 0.03 0.12 12 6 0.00 0.01 -0.11 0.09 -0.03 -0.01 0.02 -0.00 0.10 13 6 -0.07 0.05 -0.14 -0.02 -0.14 0.06 0.01 -0.03 0.10 14 6 -0.03 0.02 0.02 -0.05 0.01 0.00 -0.02 -0.03 -0.02 15 6 -0.09 0.04 0.06 0.01 0.01 -0.04 0.02 -0.03 -0.05 16 6 -0.11 0.02 0.08 0.03 0.01 -0.06 0.01 -0.01 -0.06 17 6 -0.01 0.00 -0.01 -0.02 -0.00 -0.03 -0.02 0.01 -0.03 18 6 0.15 -0.01 -0.15 -0.15 -0.00 0.05 0.11 -0.00 -0.11 19 6 0.12 0.00 -0.13 -0.13 -0.00 0.03 0.08 -0.00 -0.07 20 6 -0.03 0.03 0.00 -0.00 0.01 -0.06 -0.03 -0.02 -0.00 21 6 0.10 -0.01 0.07 0.06 0.06 0.02 0.06 -0.04 -0.02 22 6 0.12 -0.02 0.08 0.14 0.08 0.05 0.17 -0.03 0.00 23 6 -0.06 -0.03 0.03 0.03 0.01 -0.03 -0.00 0.01 -0.01 24 6 0.04 -0.03 0.06 0.15 0.00 0.04 0.15 0.03 -0.01 25 6 -0.02 -0.04 0.05 0.05 -0.05 0.04 0.06 0.07 -0.06 26 6 -0.06 -0.03 0.06 -0.03 -0.07 0.02 -0.01 0.08 -0.07 27 6 -0.08 -0.02 0.05 -0.12 -0.09 0.01 -0.11 0.09 -0.11 28 6 -0.07 -0.02 0.04 -0.13 -0.09 0.00 -0.11 0.09 -0.14 29 6 -0.08 -0.03 0.03 -0.13 -0.09 0.01 -0.09 0.09 -0.14 30 6 -0.06 -0.04 0.04 -0.03 -0.07 0.03 0.00 0.07 -0.12 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.00 -0.01 -0.01 -0.08 32 1 0.31 -0.05 -0.12 -0.12 0.13 0.10 -0.18 0.05 0.11 33 1 -0.05 0.02 -0.10 0.18 -0.07 -0.06 0.06 -0.01 0.09 34 1 -0.18 0.03 0.14 0.09 0.01 -0.09 -0.03 -0.01 -0.05 35 1 0.28 -0.00 -0.27 -0.23 -0.01 0.12 0.19 0.01 -0.17 36 1 0.15 -0.01 0.10 0.15 0.07 0.00 0.08 -0.04 -0.00 37 1 -0.16 -0.04 0.01 -0.06 -0.00 -0.08 -0.12 0.03 -0.02 38 1 -0.04 -0.03 0.07 0.00 -0.07 0.02 0.02 0.08 -0.05 39 1 -0.08 -0.01 0.06 -0.15 -0.10 -0.00 -0.14 0.11 -0.10 40 1 -0.09 -0.03 0.01 -0.16 -0.10 0.00 -0.12 0.08 -0.17 41 1 -0.05 -0.05 0.03 -0.01 -0.06 0.03 0.04 0.05 -0.13 42 1 -0.09 0.07 -0.19 0.08 -0.18 0.14 -0.01 -0.03 0.13 43 1 0.01 0.09 -0.16 -0.12 -0.25 0.03 -0.05 -0.04 0.14 13 14 15 A A A Frequencies -- 159.3938 163.3652 178.7400 Red. masses -- 7.9785 8.6650 9.1344 Frc consts -- 0.1194 0.1363 0.1719 IR Inten -- 9.3471 13.9217 3.9089 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.12 -0.08 -0.02 0.07 0.00 0.05 -0.11 0.10 2 9 -0.03 -0.09 0.16 -0.17 0.13 -0.05 -0.12 -0.03 0.07 3 9 -0.16 0.06 0.21 -0.11 -0.16 0.13 -0.11 0.24 -0.08 4 8 -0.17 0.01 0.08 0.19 -0.08 -0.06 -0.05 0.02 -0.17 5 1 -0.20 0.13 0.11 0.21 -0.18 -0.17 -0.07 0.10 0.01 6 7 0.09 0.04 -0.09 -0.10 -0.02 0.02 -0.05 0.01 -0.06 7 7 -0.08 -0.05 0.09 0.09 0.01 -0.03 0.05 -0.04 0.03 8 7 -0.02 -0.14 -0.00 0.12 0.03 0.01 0.15 -0.08 0.01 9 7 -0.11 0.09 -0.04 0.02 0.09 -0.01 -0.00 -0.08 0.01 10 7 -0.07 0.10 -0.13 0.01 0.31 -0.04 -0.12 0.03 0.08 11 6 -0.02 0.06 0.03 -0.04 -0.02 -0.02 -0.07 0.02 -0.01 12 6 0.07 -0.08 -0.11 0.01 0.02 0.03 0.09 -0.05 -0.06 13 6 0.01 -0.20 0.02 0.06 0.06 -0.01 0.09 -0.10 0.00 14 6 -0.00 -0.01 0.03 0.05 -0.06 -0.07 0.05 0.00 -0.07 15 6 0.04 0.02 0.05 0.04 -0.12 -0.12 0.15 0.10 -0.14 16 6 0.07 -0.01 0.06 0.03 -0.07 -0.16 0.19 0.09 -0.16 17 6 0.05 -0.04 0.06 -0.02 0.02 -0.08 0.01 0.03 -0.08 18 6 0.11 -0.04 -0.02 0.05 0.02 -0.03 -0.08 0.03 -0.09 19 6 0.07 -0.00 -0.01 0.05 -0.03 0.01 -0.06 0.03 -0.12 20 6 -0.01 0.02 0.07 -0.01 -0.11 -0.02 0.03 0.12 -0.11 21 6 0.04 0.09 -0.00 -0.03 -0.02 -0.07 0.07 -0.09 -0.01 22 6 -0.04 0.11 -0.03 -0.00 0.06 -0.02 0.07 -0.10 0.02 23 6 0.01 0.06 -0.09 0.01 0.09 0.00 -0.12 -0.06 0.06 24 6 -0.08 0.05 -0.07 0.03 0.10 0.00 -0.11 -0.04 0.02 25 6 -0.05 -0.00 -0.06 0.02 0.03 0.04 -0.10 -0.01 0.04 26 6 0.01 -0.04 -0.08 0.02 -0.04 -0.01 -0.06 0.01 0.08 27 6 0.08 -0.08 -0.05 -0.02 -0.15 0.03 0.04 0.03 0.10 28 6 0.10 -0.08 -0.01 -0.05 -0.17 0.12 0.07 0.04 0.12 29 6 0.06 -0.04 0.01 -0.05 -0.11 0.17 0.04 0.01 0.10 30 6 -0.01 -0.01 -0.02 -0.02 0.00 0.13 -0.06 -0.01 0.07 31 6 0.05 -0.05 -0.04 -0.03 -0.06 0.09 0.02 0.04 0.11 32 1 -0.05 0.15 0.08 -0.10 -0.05 -0.04 -0.18 0.06 0.00 33 1 0.14 -0.14 -0.19 0.01 0.04 0.06 0.15 -0.08 -0.09 34 1 0.08 -0.01 0.08 -0.01 -0.07 -0.20 0.26 0.09 -0.16 35 1 0.15 -0.06 -0.07 0.06 0.06 -0.02 -0.16 0.01 -0.03 36 1 0.08 0.09 -0.04 -0.07 -0.01 -0.14 0.05 -0.09 0.03 37 1 0.06 0.05 -0.10 0.00 0.10 0.01 -0.18 -0.04 0.06 38 1 -0.00 -0.04 -0.13 0.04 -0.03 -0.07 -0.08 0.01 0.09 39 1 0.11 -0.10 -0.07 -0.01 -0.22 -0.03 0.08 0.03 0.10 40 1 0.08 -0.05 0.06 -0.08 -0.12 0.24 0.07 0.02 0.09 41 1 -0.04 0.01 -0.00 -0.03 0.07 0.19 -0.09 -0.00 0.07 42 1 0.14 -0.25 0.08 -0.03 0.09 -0.03 0.14 -0.12 0.04 43 1 -0.07 -0.31 -0.03 0.08 0.13 0.04 0.01 -0.15 0.02 16 17 18 A A A Frequencies -- 190.5687 224.6286 246.3499 Red. masses -- 7.6233 7.4150 7.0599 Frc consts -- 0.1631 0.2204 0.2524 IR Inten -- 3.7150 8.4434 2.2553 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.03 -0.01 -0.00 -0.10 0.14 -0.01 -0.07 0.12 2 9 0.01 -0.08 0.13 0.12 -0.06 -0.00 -0.09 -0.01 0.09 3 9 -0.02 0.12 0.04 0.01 0.12 -0.05 0.06 -0.03 0.02 4 8 0.01 0.01 -0.05 -0.00 -0.04 -0.14 -0.12 0.04 0.17 5 1 0.01 0.04 -0.09 -0.01 -0.07 0.07 -0.13 0.12 0.08 6 7 0.01 -0.01 -0.06 -0.03 0.00 0.04 0.07 -0.02 0.07 7 7 0.00 -0.02 -0.05 0.02 -0.00 0.05 -0.11 0.06 -0.08 8 7 0.01 -0.02 -0.05 0.03 -0.00 0.04 -0.19 0.12 -0.04 9 7 -0.16 -0.02 -0.06 0.03 0.03 -0.10 0.04 -0.00 -0.01 10 7 0.16 0.03 0.07 0.04 0.11 -0.13 0.02 0.01 -0.11 11 6 0.01 -0.01 -0.05 -0.01 0.00 0.04 0.06 -0.03 -0.02 12 6 0.02 -0.02 -0.06 -0.00 -0.00 0.04 -0.10 0.08 0.06 13 6 0.04 -0.02 -0.03 -0.02 -0.01 0.02 -0.07 0.07 -0.00 14 6 0.04 0.00 -0.01 -0.01 -0.05 -0.03 -0.05 0.03 0.04 15 6 0.09 0.06 -0.00 -0.08 0.07 0.10 0.13 -0.01 -0.10 16 6 0.12 0.03 0.00 -0.17 0.07 0.17 0.29 -0.03 -0.19 17 6 0.06 -0.01 0.03 -0.04 0.02 0.06 0.09 -0.02 -0.05 18 6 0.02 -0.01 0.01 0.00 0.02 -0.02 -0.02 -0.02 0.06 19 6 0.02 0.02 -0.01 -0.01 0.03 -0.02 0.03 -0.02 0.02 20 6 0.05 0.07 0.01 -0.04 0.07 0.04 0.10 -0.01 -0.04 21 6 -0.11 -0.03 -0.04 0.03 -0.12 -0.03 -0.06 -0.00 0.02 22 6 -0.24 -0.04 -0.07 0.03 -0.10 -0.03 0.03 -0.05 0.02 23 6 0.26 0.01 0.09 -0.07 0.09 0.09 -0.06 0.02 0.08 24 6 0.16 0.01 0.04 -0.01 0.13 -0.05 -0.01 0.04 0.00 25 6 0.19 0.02 0.06 0.02 0.15 -0.08 -0.01 0.06 -0.04 26 6 0.09 0.02 0.05 0.06 0.04 -0.18 0.02 0.00 -0.10 27 6 -0.13 -0.01 0.00 0.03 -0.13 -0.14 0.02 -0.06 -0.09 28 6 -0.21 -0.02 -0.02 -0.01 -0.16 -0.03 0.02 -0.07 -0.06 29 6 -0.11 -0.02 -0.01 -0.02 -0.03 0.07 0.01 -0.01 -0.01 30 6 0.10 0.01 0.04 0.01 0.13 0.01 -0.00 0.06 -0.03 31 6 -0.11 -0.00 0.00 0.00 -0.15 -0.04 0.03 -0.08 -0.07 32 1 0.00 0.00 -0.05 -0.03 0.00 0.04 0.17 -0.09 -0.04 33 1 0.02 -0.03 -0.08 -0.00 -0.00 0.04 -0.16 0.12 0.12 34 1 0.16 0.03 0.01 -0.20 0.07 0.22 0.38 -0.04 -0.23 35 1 -0.04 -0.03 0.05 0.07 0.00 -0.09 -0.15 -0.01 0.18 36 1 -0.11 -0.03 -0.02 0.04 -0.12 -0.01 -0.14 -0.01 0.08 37 1 0.51 0.02 0.17 -0.13 0.15 0.17 -0.13 0.06 0.11 38 1 0.13 0.02 0.08 0.12 0.07 -0.29 0.04 0.02 -0.16 39 1 -0.20 -0.01 -0.01 0.04 -0.22 -0.21 0.03 -0.09 -0.11 40 1 -0.16 -0.02 -0.04 -0.04 -0.06 0.21 0.00 -0.02 0.06 41 1 0.16 0.01 0.05 0.00 0.22 0.08 -0.01 0.08 -0.01 42 1 0.05 -0.02 -0.04 -0.06 0.00 0.03 -0.11 0.08 0.01 43 1 0.05 -0.03 -0.05 -0.03 0.01 0.05 0.02 0.08 -0.08 19 20 21 A A A Frequencies -- 276.9378 285.5172 293.1024 Red. masses -- 9.9810 5.9305 6.9478 Frc consts -- 0.4510 0.2848 0.3517 IR Inten -- 4.4765 4.2690 2.4544 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.14 -0.14 -0.03 0.02 -0.05 0.07 0.03 2 9 -0.09 0.19 -0.15 -0.00 0.01 -0.03 -0.01 0.03 0.01 3 9 -0.10 0.07 -0.11 -0.01 -0.03 0.00 -0.02 0.15 -0.06 4 8 0.15 0.06 0.43 -0.09 0.03 0.08 0.32 -0.12 -0.10 5 1 0.17 0.02 0.21 -0.10 0.13 -0.03 0.37 -0.39 -0.16 6 7 0.01 0.03 -0.11 -0.04 -0.01 -0.00 0.08 0.03 -0.01 7 7 0.04 -0.07 0.05 0.07 0.02 -0.05 -0.16 -0.06 0.12 8 7 0.09 -0.13 -0.01 0.11 0.04 -0.01 -0.23 -0.11 0.03 9 7 -0.14 -0.02 0.03 0.06 0.01 0.01 0.08 0.05 0.07 10 7 0.09 -0.04 -0.10 -0.12 -0.02 -0.06 -0.05 -0.04 -0.07 11 6 -0.03 0.04 -0.01 -0.02 -0.01 -0.04 0.04 0.03 0.09 12 6 0.09 -0.08 -0.11 0.06 0.03 0.01 -0.12 -0.08 -0.04 13 6 0.12 -0.04 -0.00 0.04 0.01 -0.02 -0.05 -0.01 0.03 14 6 0.10 0.08 0.11 0.02 0.01 0.00 0.01 -0.07 0.02 15 6 -0.02 -0.02 -0.00 -0.02 -0.00 0.00 0.04 -0.00 0.01 16 6 -0.07 -0.01 -0.01 -0.04 -0.01 0.01 0.05 0.02 -0.02 17 6 -0.05 0.02 -0.05 -0.02 -0.00 0.00 0.03 0.02 -0.01 18 6 -0.02 0.01 -0.08 -0.00 -0.00 -0.01 0.00 0.02 -0.01 19 6 -0.06 -0.01 -0.06 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 20 6 -0.06 -0.01 -0.06 -0.01 -0.01 -0.01 0.02 0.02 -0.00 21 6 0.07 0.08 0.11 0.07 -0.01 0.02 -0.10 -0.03 -0.02 22 6 -0.05 0.00 0.05 -0.03 -0.01 -0.01 -0.00 0.05 0.05 23 6 -0.05 -0.01 0.11 0.30 0.03 0.12 0.07 0.03 0.05 24 6 -0.06 -0.01 0.04 0.13 0.03 0.04 0.07 0.02 0.05 25 6 0.05 -0.01 0.02 -0.10 0.01 -0.03 -0.04 -0.03 0.01 26 6 0.09 -0.03 -0.01 -0.18 -0.03 -0.07 -0.09 -0.05 -0.01 27 6 0.01 -0.04 -0.04 0.01 -0.02 -0.02 0.00 -0.02 -0.01 28 6 -0.06 -0.05 -0.11 0.20 0.01 0.02 0.11 0.01 -0.03 29 6 0.02 -0.01 -0.07 -0.00 -0.00 -0.00 0.01 -0.01 -0.05 30 6 0.09 -0.00 -0.04 -0.19 -0.01 -0.05 -0.08 -0.04 -0.05 31 6 -0.04 -0.05 -0.13 0.19 0.00 0.02 0.11 0.01 -0.05 32 1 -0.10 0.12 0.03 -0.08 -0.04 -0.06 0.15 0.11 0.15 33 1 0.14 -0.14 -0.19 0.08 0.04 0.04 -0.16 -0.12 -0.13 34 1 -0.12 -0.02 0.02 -0.04 -0.01 0.01 0.05 0.02 -0.03 35 1 0.00 -0.00 -0.11 0.02 -0.00 -0.03 -0.03 0.02 0.02 36 1 0.05 0.07 0.18 0.20 -0.01 0.09 -0.15 -0.02 -0.13 37 1 -0.03 0.01 0.14 0.51 0.04 0.19 0.08 0.03 0.04 38 1 0.14 -0.02 -0.02 -0.32 -0.05 -0.11 -0.15 -0.06 -0.03 39 1 -0.01 -0.01 -0.02 0.01 -0.03 -0.03 -0.01 0.01 0.01 40 1 0.01 -0.01 -0.05 -0.01 -0.01 0.02 -0.00 -0.01 -0.04 41 1 0.14 -0.03 -0.06 -0.29 -0.02 -0.06 -0.13 -0.08 -0.08 42 1 0.21 -0.04 -0.09 0.02 0.00 0.03 -0.06 0.02 -0.11 43 1 0.08 -0.04 0.03 0.03 -0.00 -0.02 0.01 0.06 0.05 22 23 24 A A A Frequencies -- 311.4521 344.7355 360.1648 Red. masses -- 10.2118 6.8060 5.1862 Frc consts -- 0.5836 0.4766 0.3964 IR Inten -- 9.0335 18.7012 18.4294 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.19 -0.19 0.00 0.04 -0.06 -0.03 -0.01 0.01 2 9 -0.00 0.05 -0.02 -0.07 0.14 -0.08 -0.04 -0.02 -0.01 3 9 -0.02 0.03 -0.03 -0.05 0.25 -0.10 0.02 -0.16 0.00 4 8 0.11 0.04 0.28 -0.09 -0.21 0.03 0.03 0.12 -0.20 5 1 0.14 -0.00 -0.16 -0.11 -0.11 0.05 0.02 0.16 -0.10 6 7 0.07 0.03 0.01 -0.01 -0.02 0.11 0.04 0.01 0.04 7 7 -0.12 -0.04 0.10 -0.02 0.08 -0.06 -0.09 -0.01 0.08 8 7 -0.15 -0.07 0.03 -0.05 0.13 -0.01 -0.12 -0.03 0.03 9 7 0.09 -0.10 -0.17 -0.09 0.02 -0.03 -0.12 -0.01 -0.01 10 7 -0.07 0.12 0.17 0.02 0.01 0.02 0.03 0.00 -0.01 11 6 0.03 0.03 0.08 0.02 -0.03 -0.00 0.03 0.01 0.07 12 6 -0.08 -0.05 -0.02 -0.05 0.10 0.11 -0.08 -0.02 0.03 13 6 0.00 0.01 0.02 -0.02 -0.08 0.01 0.05 0.01 0.02 14 6 0.04 0.07 0.03 0.03 -0.21 0.04 0.08 0.09 0.02 15 6 0.00 -0.00 0.00 0.04 -0.07 0.06 -0.03 0.03 -0.00 16 6 -0.01 -0.01 0.02 0.01 -0.05 0.02 0.03 0.01 -0.05 17 6 -0.00 0.00 0.01 0.02 -0.05 -0.00 0.00 0.00 -0.04 18 6 0.01 0.00 -0.01 0.04 -0.06 0.01 -0.00 0.00 -0.06 19 6 -0.01 0.03 -0.01 0.00 -0.12 0.03 -0.06 0.03 -0.02 20 6 -0.02 0.01 -0.02 0.04 -0.05 0.05 -0.08 -0.00 -0.01 21 6 0.03 0.02 -0.04 0.24 -0.09 0.03 0.32 0.01 0.13 22 6 0.06 -0.14 -0.15 -0.01 0.02 0.00 -0.00 0.00 0.02 23 6 0.11 -0.05 -0.13 0.06 0.01 -0.04 0.09 -0.01 0.04 24 6 0.07 -0.02 -0.12 -0.04 -0.00 -0.03 -0.06 -0.01 0.00 25 6 -0.00 0.13 -0.10 -0.00 -0.01 -0.01 -0.02 0.01 -0.00 26 6 -0.03 0.15 -0.09 0.02 0.00 0.01 0.03 0.01 -0.00 27 6 -0.00 0.04 -0.02 0.01 0.01 0.01 0.02 -0.00 -0.00 28 6 -0.01 0.01 0.17 -0.03 0.00 0.00 -0.03 -0.01 -0.02 29 6 -0.05 0.02 0.16 0.01 -0.00 0.00 0.01 0.01 0.00 30 6 -0.06 0.12 0.07 0.03 -0.01 0.01 0.03 0.02 0.01 31 6 -0.02 -0.01 0.22 -0.04 0.01 0.01 -0.04 -0.02 -0.02 32 1 0.10 0.09 0.12 0.07 -0.12 -0.05 0.10 0.04 0.10 33 1 -0.10 -0.08 -0.07 -0.09 0.16 0.21 -0.12 -0.03 0.00 34 1 -0.03 -0.01 0.02 0.02 -0.05 0.03 0.07 0.01 -0.09 35 1 0.02 -0.02 -0.04 0.06 -0.05 -0.00 0.04 -0.01 -0.11 36 1 -0.00 0.00 0.09 0.56 -0.09 -0.03 0.64 -0.00 0.24 37 1 0.14 -0.04 -0.10 0.16 -0.00 -0.03 0.24 -0.01 0.08 38 1 -0.05 0.15 -0.12 0.03 0.00 0.02 0.04 0.01 -0.01 39 1 0.04 -0.09 -0.12 0.03 0.01 0.01 0.05 0.00 -0.00 40 1 -0.06 0.02 0.19 0.02 0.00 -0.01 0.02 0.01 0.02 41 1 -0.11 0.25 0.17 0.05 -0.00 0.02 0.06 0.03 0.01 42 1 0.06 0.01 -0.07 -0.12 -0.08 0.18 0.16 -0.02 -0.01 43 1 0.00 0.02 0.03 0.10 -0.11 -0.11 0.01 -0.05 -0.02 25 26 27 A A A Frequencies -- 377.1633 398.1654 404.6921 Red. masses -- 7.8436 4.4728 2.9052 Frc consts -- 0.6574 0.4178 0.2803 IR Inten -- 6.4941 57.5391 0.1387 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 2 9 0.05 -0.02 -0.20 0.10 -0.12 0.09 0.00 -0.00 0.00 3 9 -0.05 0.05 0.21 -0.07 -0.08 0.00 0.00 0.00 0.00 4 8 0.01 0.05 -0.03 0.07 -0.11 0.13 -0.01 -0.01 0.01 5 1 -0.00 0.06 0.06 0.11 -0.16 -0.26 -0.01 -0.01 -0.00 6 7 0.02 0.01 0.01 0.00 -0.02 0.05 -0.00 0.00 -0.01 7 7 -0.04 -0.00 0.02 -0.02 0.05 -0.06 0.00 -0.01 0.01 8 7 -0.05 -0.01 0.00 -0.03 0.08 -0.02 0.01 -0.01 0.00 9 7 -0.02 -0.00 -0.01 -0.01 0.02 -0.01 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 11 6 0.00 0.01 0.02 0.02 -0.03 -0.02 -0.00 0.00 0.00 12 6 -0.03 -0.01 0.00 -0.03 0.06 0.05 0.01 -0.01 -0.01 13 6 0.02 0.01 0.01 0.05 -0.15 0.03 -0.01 0.02 -0.01 14 6 0.02 0.03 0.01 0.02 -0.07 -0.00 -0.01 -0.01 -0.00 15 6 0.09 0.04 -0.09 0.04 0.00 -0.06 -0.00 -0.00 0.00 16 6 -0.10 0.01 0.04 -0.06 0.13 -0.03 0.00 0.00 -0.01 17 6 -0.24 -0.05 0.07 -0.06 0.16 -0.00 0.00 0.00 -0.00 18 6 -0.27 -0.05 0.21 -0.08 0.17 -0.07 -0.00 0.00 0.00 19 6 0.29 -0.10 -0.21 -0.02 0.12 -0.06 0.00 -0.00 0.00 20 6 0.29 0.01 -0.14 -0.01 0.01 -0.12 0.00 -0.00 0.00 21 6 0.06 0.01 0.02 0.04 -0.04 -0.02 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 23 6 0.01 0.00 0.01 0.00 0.02 -0.01 -0.00 0.00 -0.00 24 6 -0.01 -0.00 -0.00 -0.02 0.02 -0.01 -0.01 0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.01 -0.02 0.02 -0.19 -0.03 -0.04 27 6 0.00 -0.00 0.00 0.01 0.00 0.02 0.20 0.03 0.04 28 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.20 -0.03 -0.04 30 6 0.01 -0.00 0.00 0.02 -0.02 0.00 0.20 0.04 0.04 31 6 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 32 1 0.02 0.02 0.03 0.05 -0.09 -0.05 -0.01 0.01 0.00 33 1 -0.03 -0.01 -0.01 -0.05 0.10 0.13 0.01 -0.01 -0.01 34 1 -0.06 0.00 0.10 -0.17 0.13 -0.11 0.01 0.00 -0.01 35 1 -0.45 0.03 0.44 -0.06 0.19 -0.08 -0.00 0.01 0.01 36 1 0.09 0.00 0.04 0.08 -0.03 -0.05 0.00 -0.00 -0.00 37 1 0.04 0.00 0.02 0.02 0.02 0.01 0.03 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.02 -0.02 0.03 -0.45 -0.08 -0.09 39 1 0.01 0.00 0.01 0.02 0.02 0.03 0.42 0.07 0.09 40 1 0.01 -0.00 -0.00 -0.00 -0.01 -0.03 -0.44 -0.08 -0.09 41 1 0.01 -0.00 -0.00 0.04 -0.03 -0.00 0.43 0.08 0.09 42 1 0.03 0.01 -0.02 0.24 -0.26 0.33 -0.06 0.04 -0.05 43 1 0.02 0.01 0.00 -0.07 -0.44 -0.17 0.01 0.07 0.03 28 29 30 A A A Frequencies -- 410.6352 435.9388 441.4736 Red. masses -- 2.4620 9.1337 6.0789 Frc consts -- 0.2446 1.0227 0.6980 IR Inten -- 1.4080 307.5122 8.4954 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.00 -0.02 0.03 -0.02 0.06 -0.07 2 9 0.03 -0.07 0.04 0.18 0.24 0.16 0.04 0.05 0.04 3 9 0.02 -0.00 0.00 -0.24 -0.10 -0.18 -0.05 -0.01 -0.05 4 8 -0.04 -0.09 0.07 -0.10 0.01 -0.06 0.02 -0.03 -0.06 5 1 -0.03 -0.09 -0.10 -0.12 0.15 -0.06 0.04 -0.08 -0.25 6 7 -0.01 0.02 -0.03 0.01 0.01 -0.00 -0.02 -0.01 -0.03 7 7 0.02 -0.03 0.05 -0.03 -0.01 0.03 0.05 0.00 -0.04 8 7 0.04 -0.06 0.02 -0.02 -0.02 0.01 0.04 0.01 -0.01 9 7 -0.03 0.01 -0.00 -0.00 0.04 -0.04 0.03 -0.13 0.19 10 7 0.01 0.00 0.00 -0.01 -0.01 0.01 0.07 0.03 -0.06 11 6 -0.02 0.03 0.02 0.00 0.01 0.02 -0.01 -0.01 -0.04 12 6 0.03 -0.04 -0.03 -0.02 -0.02 -0.01 0.04 0.01 -0.02 13 6 -0.10 0.14 -0.05 0.01 0.07 -0.01 -0.01 -0.04 0.02 14 6 -0.05 -0.08 -0.00 0.03 -0.01 -0.03 -0.05 -0.01 0.06 15 6 -0.02 -0.01 -0.00 0.06 -0.10 -0.01 -0.02 -0.03 0.04 16 6 0.02 0.06 -0.06 0.06 -0.19 0.12 0.05 -0.02 -0.00 17 6 -0.02 0.07 -0.03 0.13 0.02 0.28 0.02 0.02 0.05 18 6 -0.04 0.07 -0.01 -0.02 -0.02 0.13 -0.04 0.01 0.03 19 6 0.03 0.01 -0.01 0.07 0.18 -0.15 0.05 0.01 -0.06 20 6 0.02 -0.01 -0.01 -0.06 -0.11 -0.26 -0.01 -0.03 -0.05 21 6 0.09 -0.04 0.02 0.02 -0.02 -0.03 -0.09 0.01 0.10 22 6 0.01 0.00 0.01 -0.00 -0.00 -0.04 0.02 0.01 0.14 23 6 0.03 0.00 -0.01 -0.03 0.05 -0.01 0.11 -0.17 0.02 24 6 -0.03 0.00 -0.01 0.01 0.06 -0.02 -0.05 -0.16 0.10 25 6 -0.03 -0.01 -0.00 0.04 -0.04 0.02 -0.17 0.12 -0.03 26 6 0.03 0.00 0.01 -0.00 -0.04 0.03 0.01 0.12 -0.08 27 6 -0.00 0.00 0.00 -0.02 -0.00 0.02 0.10 0.01 -0.04 28 6 -0.02 -0.00 -0.00 0.01 0.01 0.00 -0.05 -0.04 -0.03 29 6 0.04 0.01 0.01 -0.01 -0.02 -0.02 0.06 0.10 0.07 30 6 -0.01 -0.01 -0.00 0.01 -0.06 0.00 -0.02 0.18 0.00 31 6 -0.03 -0.00 -0.01 0.02 0.05 -0.00 -0.12 -0.16 -0.03 32 1 -0.06 0.07 0.04 0.01 0.03 0.03 -0.04 -0.02 -0.05 33 1 0.06 -0.07 -0.08 -0.03 -0.03 -0.03 0.07 0.01 -0.01 34 1 0.01 0.06 -0.11 0.02 -0.18 0.01 0.06 -0.02 -0.08 35 1 -0.04 0.12 0.03 -0.17 -0.29 0.08 -0.10 -0.03 0.06 36 1 0.24 -0.04 0.01 0.03 -0.01 -0.05 -0.17 0.02 0.06 37 1 0.08 0.00 0.00 -0.05 0.08 0.03 0.20 -0.28 -0.11 38 1 0.07 0.01 0.02 -0.03 -0.05 0.07 0.12 0.15 -0.18 39 1 -0.00 0.00 0.00 -0.06 0.01 0.03 0.23 -0.01 -0.06 40 1 0.08 0.01 0.01 -0.03 -0.02 -0.06 0.17 0.10 0.22 41 1 -0.01 -0.01 -0.00 -0.01 -0.08 -0.02 0.06 0.24 0.06 42 1 -0.44 0.30 -0.35 -0.16 0.15 -0.18 0.05 -0.07 0.10 43 1 0.11 0.53 0.17 0.14 0.26 0.07 -0.06 -0.11 -0.02 31 32 33 A A A Frequencies -- 463.5113 486.8734 510.6191 Red. masses -- 5.5962 4.9404 1.2603 Frc consts -- 0.7084 0.6900 0.1936 IR Inten -- 3.8071 14.4916 55.7184 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.04 -0.00 0.03 -0.00 -0.02 0.02 0.01 2 9 0.00 -0.01 0.01 0.02 -0.02 0.00 0.01 0.01 0.02 3 9 -0.01 -0.02 -0.02 -0.03 0.01 0.03 -0.01 -0.02 -0.00 4 8 0.00 -0.03 -0.02 -0.06 0.01 -0.03 0.03 -0.02 -0.01 5 1 -0.00 -0.04 0.04 -0.10 0.13 0.28 -0.03 -0.09 0.97 6 7 -0.01 -0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.01 7 7 0.02 0.00 -0.01 -0.04 -0.01 0.01 0.00 0.00 0.00 8 7 0.01 0.00 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 9 7 -0.10 -0.07 0.06 -0.02 -0.06 0.05 0.00 -0.01 -0.01 10 7 -0.10 -0.01 -0.06 -0.01 0.00 -0.02 -0.01 0.02 0.04 11 6 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.02 0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.00 0.01 13 6 -0.01 -0.00 0.00 0.06 0.06 0.00 -0.01 -0.01 -0.00 14 6 -0.00 -0.03 0.06 0.06 -0.02 -0.00 0.00 -0.01 0.01 15 6 -0.05 -0.00 0.06 0.25 -0.06 -0.19 -0.02 0.01 0.01 16 6 0.04 0.03 -0.04 -0.16 0.01 0.09 0.01 0.01 -0.01 17 6 0.00 0.03 -0.02 -0.01 0.03 -0.00 0.04 0.02 -0.03 18 6 -0.06 0.04 -0.00 0.09 0.02 -0.09 -0.03 0.02 -0.01 19 6 0.05 -0.02 -0.06 -0.22 -0.03 0.20 0.01 -0.01 -0.03 20 6 -0.03 -0.01 0.00 0.19 -0.07 -0.13 -0.01 0.01 -0.01 21 6 0.05 -0.01 0.09 -0.01 0.01 -0.01 0.01 0.01 -0.01 22 6 -0.11 -0.00 0.04 -0.01 0.01 0.02 0.01 0.01 -0.01 23 6 -0.13 -0.09 -0.04 -0.01 -0.07 0.01 0.01 -0.02 0.01 24 6 0.06 -0.08 0.07 -0.00 -0.06 0.04 0.01 -0.02 -0.01 25 6 0.27 0.12 0.06 0.02 0.04 0.01 -0.00 -0.01 -0.04 26 6 0.02 0.06 -0.03 0.00 0.03 -0.01 -0.00 0.01 -0.03 27 6 -0.17 -0.03 -0.06 -0.02 -0.00 -0.01 0.01 0.01 -0.02 28 6 0.09 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.02 -0.01 -0.02 0.02 0.01 0.01 -0.02 -0.01 30 6 0.01 0.09 0.01 -0.00 0.05 0.00 0.00 -0.01 -0.02 31 6 0.29 -0.02 0.06 0.04 -0.04 0.01 -0.02 0.00 0.03 32 1 -0.02 -0.00 -0.01 0.03 0.02 0.02 0.00 -0.00 0.00 33 1 0.03 0.00 -0.00 -0.06 -0.01 -0.02 -0.00 0.01 0.01 34 1 0.07 0.03 -0.09 -0.46 0.01 0.24 -0.03 0.01 0.10 35 1 -0.11 0.05 0.05 0.22 0.04 -0.19 -0.11 0.02 0.06 36 1 0.16 -0.01 0.10 -0.06 0.01 -0.03 -0.02 0.01 -0.04 37 1 -0.19 -0.14 -0.14 -0.00 -0.11 -0.04 0.02 -0.03 -0.00 38 1 -0.13 0.04 -0.12 -0.00 0.03 -0.04 0.00 0.01 -0.02 39 1 -0.40 -0.09 -0.13 -0.04 -0.01 -0.02 0.03 -0.01 -0.04 40 1 -0.44 -0.04 -0.00 -0.05 0.01 0.04 0.03 -0.01 -0.03 41 1 -0.16 0.08 -0.01 -0.02 0.05 0.00 0.00 0.00 -0.01 42 1 -0.03 0.00 0.00 -0.10 0.14 -0.15 -0.03 -0.01 0.00 43 1 0.02 0.02 0.00 0.20 0.23 0.05 -0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 534.2025 536.9814 557.0950 Red. masses -- 6.6875 5.5065 6.0403 Frc consts -- 1.1244 0.9355 1.1045 IR Inten -- 115.0993 609.5000 5.6724 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.20 0.13 0.01 -0.04 -0.06 -0.06 -0.06 0.01 2 9 -0.03 0.01 -0.04 -0.05 0.02 -0.05 0.02 0.00 0.04 3 9 0.05 -0.02 0.04 0.07 -0.04 0.09 -0.02 0.04 0.00 4 8 -0.00 -0.03 0.07 0.06 -0.09 0.05 0.07 0.01 -0.03 5 1 0.04 -0.04 -0.58 0.08 -0.29 0.36 0.13 -0.22 -0.17 6 7 0.00 0.00 0.01 -0.02 -0.00 0.00 -0.03 -0.01 -0.02 7 7 -0.01 0.00 0.01 0.03 0.01 -0.00 0.06 -0.00 -0.02 8 7 0.00 -0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 9 7 0.02 -0.14 -0.02 -0.01 0.01 0.02 -0.13 0.05 -0.00 10 7 -0.06 0.07 0.16 0.03 -0.05 -0.12 -0.10 0.00 0.05 11 6 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.02 -0.01 -0.02 12 6 -0.01 -0.00 0.01 0.03 0.01 0.01 0.05 0.01 -0.01 13 6 -0.02 -0.00 -0.02 -0.12 -0.03 -0.02 -0.17 -0.04 -0.01 14 6 -0.02 -0.02 -0.07 -0.10 -0.03 -0.05 -0.16 0.06 -0.02 15 6 0.00 0.09 -0.05 -0.00 0.15 -0.09 -0.03 -0.03 -0.03 16 6 0.01 -0.05 0.04 0.03 -0.06 0.07 -0.02 -0.04 -0.01 17 6 -0.01 -0.09 0.04 0.06 -0.13 0.01 0.05 -0.00 -0.01 18 6 0.04 -0.09 0.03 0.04 -0.13 0.04 0.03 -0.01 0.04 19 6 -0.05 0.18 -0.03 -0.12 0.27 -0.04 -0.02 -0.01 0.08 20 6 -0.03 0.13 -0.04 0.02 0.19 -0.12 0.11 -0.04 -0.07 21 6 0.03 -0.09 -0.06 0.05 -0.05 -0.01 0.02 0.12 0.06 22 6 -0.02 -0.06 -0.04 -0.01 -0.01 0.00 0.30 0.07 0.11 23 6 -0.02 -0.13 0.06 0.01 0.03 -0.04 0.09 0.01 0.02 24 6 0.00 -0.11 -0.04 -0.03 0.03 0.04 -0.14 0.01 -0.06 25 6 0.05 -0.04 -0.14 -0.02 0.04 0.10 -0.01 -0.03 -0.05 26 6 0.03 0.03 -0.14 -0.01 -0.00 0.10 0.11 0.01 -0.04 27 6 0.01 0.03 -0.13 -0.02 -0.02 0.09 -0.07 -0.01 -0.07 28 6 -0.02 0.02 0.05 0.01 -0.01 -0.04 -0.11 -0.01 -0.01 29 6 0.02 -0.09 -0.08 -0.03 0.07 0.05 -0.06 -0.05 -0.05 30 6 0.04 -0.06 -0.10 -0.02 0.06 0.07 0.10 -0.02 -0.02 31 6 -0.01 0.02 0.17 0.03 -0.03 -0.10 0.21 0.08 0.09 32 1 0.00 0.00 0.01 -0.02 -0.01 -0.01 -0.04 -0.01 -0.03 33 1 -0.01 0.00 0.01 0.05 0.01 0.02 0.11 0.00 0.00 34 1 0.13 -0.05 0.07 0.06 -0.06 0.32 -0.14 -0.04 0.04 35 1 0.06 -0.22 -0.08 -0.03 -0.34 -0.05 0.00 -0.00 0.07 36 1 0.16 -0.10 0.00 0.24 -0.06 0.00 -0.14 0.13 0.01 37 1 0.01 -0.19 -0.03 0.08 0.02 -0.04 0.22 0.04 0.11 38 1 0.03 0.02 -0.09 -0.02 -0.00 0.06 0.26 0.03 0.02 39 1 0.03 -0.07 -0.20 -0.06 0.05 0.13 0.02 -0.03 -0.08 40 1 0.03 -0.07 -0.18 -0.05 0.05 0.13 0.04 -0.03 -0.08 41 1 0.03 -0.03 -0.07 -0.02 0.04 0.05 0.24 0.01 0.03 42 1 -0.04 0.00 -0.02 -0.13 -0.04 0.03 -0.02 -0.11 0.14 43 1 -0.02 0.01 -0.01 -0.16 -0.05 -0.01 -0.35 -0.19 -0.01 37 38 39 A A A Frequencies -- 564.6696 570.0695 580.5711 Red. masses -- 4.6590 6.5655 3.5593 Frc consts -- 0.8753 1.2571 0.7068 IR Inten -- 11.8627 13.7369 79.1807 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.07 -0.02 0.01 0.02 0.00 0.01 0.03 0.01 2 9 0.02 -0.01 -0.03 -0.01 0.00 0.02 -0.03 -0.01 0.02 3 9 0.03 -0.01 -0.02 -0.02 0.00 0.00 -0.02 -0.00 0.00 4 8 -0.05 -0.01 0.03 0.01 0.02 -0.01 -0.02 0.02 0.02 5 1 -0.09 0.14 0.30 0.03 -0.03 -0.13 -0.02 0.09 -0.16 6 7 0.02 0.01 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.01 7 7 -0.05 0.00 0.02 0.02 -0.00 -0.00 -0.02 0.00 0.01 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 -0.04 -0.08 -0.05 0.03 -0.04 0.01 0.09 -0.03 -0.02 10 7 -0.03 -0.07 -0.07 0.02 -0.13 0.06 -0.05 -0.01 -0.05 11 6 0.01 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.01 12 6 -0.05 -0.00 0.01 0.01 0.00 -0.00 -0.02 -0.00 0.01 13 6 0.11 0.02 -0.01 -0.03 -0.01 0.00 0.05 0.01 -0.01 14 6 0.09 -0.03 -0.05 -0.03 0.02 0.02 0.05 -0.00 -0.02 15 6 0.03 0.01 -0.02 -0.03 -0.01 0.03 -0.06 -0.00 0.06 16 6 0.04 0.00 -0.02 -0.03 0.01 0.02 -0.07 0.02 0.03 17 6 -0.15 0.00 0.10 0.11 0.00 -0.08 0.20 -0.00 -0.16 18 6 0.01 0.00 -0.02 -0.02 0.00 0.01 -0.04 0.01 0.04 19 6 0.05 0.02 -0.05 -0.02 -0.02 0.02 0.02 -0.01 -0.01 20 6 -0.13 0.03 0.10 0.06 -0.02 -0.05 0.03 -0.01 -0.02 21 6 -0.04 -0.07 -0.11 0.01 0.00 0.03 0.00 -0.04 -0.05 22 6 0.21 -0.06 -0.00 -0.08 -0.02 -0.01 -0.10 -0.04 -0.07 23 6 0.06 -0.03 0.03 -0.02 -0.03 0.01 0.00 0.01 0.01 24 6 -0.08 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.00 0.00 25 6 -0.07 0.04 0.03 -0.00 0.12 -0.05 -0.13 -0.03 0.00 26 6 0.04 0.04 0.07 -0.02 0.10 -0.04 0.02 -0.01 0.05 27 6 -0.05 -0.06 0.08 0.02 -0.19 0.11 -0.02 0.02 0.02 28 6 -0.09 -0.06 -0.02 0.03 -0.15 0.07 -0.16 -0.01 -0.05 29 6 -0.05 -0.02 0.04 0.04 -0.22 0.05 -0.02 0.04 0.01 30 6 0.04 0.06 0.04 -0.01 0.09 -0.06 0.03 0.00 0.04 31 6 0.17 0.11 -0.07 -0.07 0.47 -0.19 0.19 -0.04 0.03 32 1 0.04 0.01 0.03 -0.01 -0.00 -0.01 0.01 0.00 0.01 33 1 -0.10 0.00 0.01 0.03 -0.00 -0.00 -0.04 -0.00 0.01 34 1 0.27 -0.00 -0.13 -0.18 0.01 0.08 -0.29 0.02 0.14 35 1 0.22 0.02 -0.21 -0.18 0.00 0.16 -0.37 0.01 0.34 36 1 -0.35 -0.07 -0.17 0.13 -0.00 0.09 0.11 -0.05 0.01 37 1 0.11 -0.07 -0.03 -0.03 -0.05 -0.03 -0.04 -0.00 -0.01 38 1 0.20 0.07 0.04 -0.01 0.13 -0.22 0.30 0.04 0.12 39 1 0.05 -0.03 0.11 0.05 -0.33 -0.00 0.24 0.11 0.10 40 1 0.05 -0.01 0.15 -0.02 -0.25 0.21 0.23 0.09 0.06 41 1 0.18 0.10 0.08 -0.09 0.22 0.04 0.31 0.02 0.07 42 1 0.02 0.06 -0.09 0.01 -0.02 0.03 0.05 0.01 -0.03 43 1 0.19 0.11 0.00 -0.07 -0.04 -0.00 0.07 0.02 -0.01 40 41 42 A A A Frequencies -- 583.4728 596.6834 624.7489 Red. masses -- 4.8850 4.4911 7.4509 Frc consts -- 0.9798 0.9421 1.7134 IR Inten -- 30.9077 66.7813 654.3016 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.08 0.02 -0.02 -0.01 -0.04 -0.00 -0.11 -0.00 2 9 -0.01 -0.04 0.04 -0.04 0.06 -0.02 -0.09 -0.16 -0.09 3 9 -0.03 0.05 -0.03 0.03 -0.08 0.05 -0.03 0.05 -0.06 4 8 0.01 0.06 0.03 -0.06 -0.06 -0.01 -0.06 -0.08 -0.03 5 1 0.02 0.03 -0.11 -0.08 0.12 -0.29 -0.10 0.13 0.08 6 7 0.00 0.00 0.03 0.01 -0.00 -0.01 0.04 0.00 0.01 7 7 -0.02 0.01 0.02 -0.02 -0.00 -0.01 -0.08 0.00 -0.01 8 7 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.05 -0.00 0.00 9 7 -0.08 -0.13 -0.11 -0.08 0.07 0.01 -0.05 0.09 0.14 10 7 0.07 -0.00 -0.06 0.01 0.01 0.04 -0.01 0.01 0.05 11 6 0.00 0.01 0.03 0.01 -0.00 -0.01 0.02 0.00 0.01 12 6 -0.02 -0.00 0.02 -0.02 0.00 -0.01 -0.08 0.00 -0.01 13 6 -0.02 -0.01 -0.05 0.11 0.03 0.04 0.18 0.02 0.02 14 6 -0.01 0.04 -0.11 0.09 -0.06 0.10 0.11 -0.06 -0.00 15 6 -0.09 -0.05 -0.00 0.03 0.07 0.12 -0.01 -0.06 -0.05 16 6 -0.08 -0.04 -0.02 0.01 0.11 0.11 -0.10 -0.09 -0.05 17 6 0.14 0.00 -0.11 0.14 -0.02 -0.10 0.03 -0.04 -0.12 18 6 0.02 0.03 0.10 -0.11 -0.05 -0.09 0.11 0.05 0.22 19 6 0.08 0.01 0.05 -0.09 -0.04 -0.10 0.16 0.36 0.05 20 6 0.02 -0.05 0.01 0.00 0.07 -0.05 -0.11 0.03 0.05 21 6 0.05 0.01 -0.10 -0.09 -0.09 0.04 -0.03 0.08 0.00 22 6 0.22 -0.06 -0.06 0.19 -0.03 0.13 0.01 0.17 0.11 23 6 0.01 -0.04 0.04 0.03 0.05 -0.01 0.01 -0.04 -0.03 24 6 -0.05 -0.03 -0.00 -0.04 0.03 -0.02 -0.00 -0.02 0.04 25 6 0.11 0.03 0.08 0.06 -0.01 -0.01 0.01 0.01 -0.03 26 6 -0.03 -0.00 0.07 0.02 -0.02 -0.03 0.01 0.01 -0.06 27 6 -0.02 0.01 0.06 -0.00 0.00 -0.04 0.01 -0.01 -0.05 28 6 0.16 0.03 0.02 0.06 0.02 0.02 0.01 -0.01 0.01 29 6 -0.01 0.05 0.03 -0.00 -0.01 -0.02 0.01 -0.04 -0.03 30 6 -0.05 0.02 0.04 0.00 -0.02 -0.01 0.01 0.01 -0.05 31 6 -0.13 -0.10 -0.07 -0.06 0.01 0.01 -0.02 0.04 0.03 32 1 0.01 0.00 0.03 0.01 0.00 -0.01 0.03 0.00 0.01 33 1 -0.04 0.00 0.03 -0.04 -0.00 -0.02 -0.21 0.01 -0.02 34 1 -0.26 -0.04 0.03 -0.08 0.11 0.21 -0.21 -0.10 0.01 35 1 -0.19 0.07 0.33 -0.33 -0.14 0.04 0.02 0.08 0.31 36 1 -0.09 0.01 -0.08 -0.45 -0.08 -0.07 -0.08 0.11 -0.19 37 1 0.10 -0.09 -0.01 0.03 0.07 0.02 -0.02 -0.01 -0.00 38 1 -0.32 -0.06 0.02 -0.10 -0.04 -0.04 0.01 0.02 -0.09 39 1 -0.31 0.01 0.04 -0.12 -0.03 -0.08 0.01 -0.06 -0.09 40 1 -0.27 0.00 0.01 -0.11 -0.03 -0.07 -0.01 -0.04 -0.04 41 1 -0.30 -0.05 -0.04 -0.10 -0.04 -0.03 -0.01 0.03 -0.03 42 1 0.07 -0.05 0.01 -0.03 0.09 -0.07 0.04 0.08 -0.10 43 1 -0.14 -0.09 -0.04 0.28 0.17 0.04 0.34 0.16 0.03 43 44 45 A A A Frequencies -- 651.7077 661.2338 672.8529 Red. masses -- 6.5198 6.6713 3.4988 Frc consts -- 1.6315 1.7186 0.9333 IR Inten -- 240.5510 190.0898 22.6751 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.08 0.05 -0.01 -0.05 0.05 -0.01 -0.00 0.01 2 9 0.03 0.07 0.04 0.03 0.06 0.04 -0.01 -0.01 -0.02 3 9 0.05 -0.02 0.05 0.04 -0.01 0.04 -0.00 -0.00 0.00 4 8 -0.01 -0.09 0.00 -0.01 -0.07 0.01 -0.01 -0.02 -0.01 5 1 0.00 -0.07 -0.30 0.01 -0.08 -0.21 -0.02 0.04 -0.09 6 7 0.02 0.00 0.03 0.04 0.00 0.02 -0.10 0.01 0.02 7 7 -0.04 0.01 0.01 -0.06 0.01 0.00 0.09 0.00 0.04 8 7 0.05 -0.00 -0.00 0.08 -0.00 0.00 -0.16 0.00 -0.04 9 7 -0.03 -0.01 0.01 0.03 -0.06 0.04 -0.16 -0.03 -0.05 10 7 0.00 0.03 -0.03 0.01 -0.05 -0.00 -0.00 -0.01 -0.00 11 6 0.01 0.00 0.02 0.01 0.00 0.01 0.01 0.01 0.03 12 6 -0.04 0.00 0.02 -0.06 0.00 0.01 0.12 -0.01 0.04 13 6 -0.02 -0.02 -0.05 -0.01 -0.02 -0.04 -0.00 -0.01 -0.06 14 6 0.02 -0.04 -0.08 0.00 -0.02 -0.08 0.04 -0.02 0.00 15 6 0.04 0.03 -0.02 0.05 0.02 -0.05 0.00 -0.00 0.02 16 6 -0.01 0.04 0.05 -0.02 0.02 0.04 0.00 0.00 0.01 17 6 0.04 -0.00 0.00 0.04 0.00 0.00 -0.00 -0.01 -0.01 18 6 -0.07 -0.04 -0.07 -0.07 -0.03 -0.05 0.01 0.00 0.00 19 6 -0.02 -0.10 -0.08 -0.00 -0.10 -0.08 -0.00 0.03 0.00 20 6 -0.07 0.04 0.05 -0.08 0.04 0.07 0.00 0.00 -0.01 21 6 0.04 0.25 -0.13 0.03 0.21 -0.11 0.03 0.05 -0.01 22 6 0.02 0.22 -0.08 -0.03 0.18 -0.08 0.08 0.03 -0.00 23 6 -0.02 -0.07 0.03 0.00 -0.11 0.03 -0.03 -0.02 -0.00 24 6 0.05 -0.07 0.02 -0.04 -0.08 0.00 0.26 -0.01 0.07 25 6 -0.01 0.06 -0.02 0.01 -0.04 0.02 0.00 -0.00 0.00 26 6 -0.07 0.20 0.13 0.07 -0.17 -0.13 -0.07 -0.04 -0.04 27 6 -0.03 -0.02 0.21 0.03 0.02 -0.21 0.05 0.01 -0.02 28 6 -0.00 -0.05 0.02 0.01 0.05 -0.01 -0.07 -0.01 -0.02 29 6 0.05 -0.14 -0.11 -0.07 0.16 0.17 0.03 0.04 0.04 30 6 0.03 0.07 -0.21 -0.03 -0.03 0.25 -0.07 -0.01 0.03 31 6 0.02 -0.17 0.05 -0.02 0.18 -0.09 0.01 0.03 -0.02 32 1 0.01 -0.00 0.02 0.00 -0.00 0.01 0.07 -0.00 0.03 33 1 -0.13 0.02 0.03 -0.22 0.02 0.01 0.44 -0.02 0.10 34 1 0.00 0.04 0.05 -0.04 0.03 0.05 0.03 0.00 -0.02 35 1 -0.14 -0.10 -0.04 -0.12 -0.08 -0.03 -0.00 -0.00 0.01 36 1 0.12 0.27 -0.30 0.19 0.23 -0.23 -0.18 0.07 -0.10 37 1 -0.13 -0.05 0.03 0.07 -0.15 0.00 -0.57 -0.04 -0.15 38 1 -0.03 0.21 0.07 0.03 -0.18 -0.09 0.09 -0.01 -0.00 39 1 0.01 -0.05 0.19 -0.03 0.04 -0.20 0.26 0.05 0.02 40 1 0.07 -0.14 -0.05 -0.12 0.16 0.13 0.23 0.07 0.09 41 1 0.03 0.11 -0.17 -0.06 -0.06 0.23 0.05 0.01 0.06 42 1 -0.09 0.01 -0.08 -0.08 0.00 -0.05 -0.01 -0.00 -0.09 43 1 0.02 0.06 -0.01 -0.01 0.04 0.01 0.08 0.00 -0.10 46 47 48 A A A Frequencies -- 675.7990 697.7178 698.1926 Red. masses -- 3.7408 5.6199 3.9209 Frc consts -- 1.0066 1.6119 1.1261 IR Inten -- 8.6380 75.5839 17.0272 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 -0.01 -0.01 0.03 -0.00 -0.00 0.01 2 9 0.01 0.00 0.01 -0.04 -0.03 -0.05 -0.01 -0.01 -0.02 3 9 -0.00 0.01 0.01 -0.04 -0.01 0.02 -0.01 -0.01 0.00 4 8 0.01 0.00 0.00 -0.02 -0.06 -0.02 -0.01 -0.02 -0.01 5 1 0.02 -0.06 0.01 -0.05 0.04 0.05 -0.02 0.02 0.01 6 7 0.14 -0.02 -0.01 -0.09 0.01 0.01 0.23 -0.00 0.05 7 7 -0.11 0.00 -0.04 -0.10 0.01 0.01 0.25 -0.00 0.04 8 7 0.23 -0.01 0.05 0.03 -0.00 -0.01 -0.12 0.00 -0.03 9 7 -0.12 -0.01 -0.04 0.07 -0.04 -0.02 0.03 -0.02 -0.01 10 7 -0.00 -0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.01 11 6 -0.02 -0.00 -0.03 0.10 0.00 0.03 -0.26 0.01 -0.02 12 6 -0.17 0.02 -0.04 0.03 -0.01 0.02 -0.08 0.00 0.01 13 6 -0.03 0.00 0.04 0.09 -0.00 -0.04 0.03 -0.01 -0.03 14 6 -0.05 0.02 -0.01 0.06 -0.04 0.02 0.03 -0.01 0.02 15 6 -0.07 0.01 0.04 -0.24 0.01 0.28 -0.04 0.00 0.07 16 6 0.03 -0.01 -0.02 0.09 0.03 -0.02 0.02 0.01 -0.00 17 6 -0.02 0.00 0.02 -0.09 -0.01 0.05 -0.02 -0.00 0.01 18 6 0.02 -0.00 -0.01 0.08 0.02 -0.05 0.02 0.01 -0.01 19 6 -0.03 -0.00 0.02 -0.10 0.07 0.08 -0.02 0.03 0.02 20 6 0.07 -0.01 -0.05 0.25 -0.04 -0.22 0.05 -0.01 -0.05 21 6 0.03 -0.02 0.04 -0.01 0.12 -0.06 -0.01 0.05 -0.02 22 6 0.05 -0.03 0.02 -0.02 0.07 -0.07 -0.00 0.02 -0.03 23 6 -0.02 0.01 -0.01 0.01 -0.04 0.01 0.01 -0.01 0.00 24 6 0.20 0.02 0.05 -0.07 -0.03 -0.04 -0.03 -0.01 -0.01 25 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 26 6 -0.06 -0.02 -0.02 0.02 0.01 0.02 0.01 0.00 0.01 27 6 0.04 0.01 -0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 28 6 -0.06 -0.01 -0.01 0.02 0.01 0.01 0.01 0.00 0.00 29 6 0.03 0.01 0.01 -0.02 0.01 0.02 -0.01 0.00 0.01 30 6 -0.05 -0.01 -0.00 0.02 0.00 0.03 0.01 0.00 0.01 31 6 0.01 0.01 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.01 32 1 -0.13 0.00 -0.04 0.32 -0.01 0.06 -0.80 0.03 -0.08 33 1 -0.63 0.03 -0.11 0.10 -0.01 0.04 -0.24 0.02 0.01 34 1 0.08 -0.01 -0.05 0.52 0.02 -0.26 0.12 0.01 -0.06 35 1 0.04 -0.01 -0.03 0.01 0.02 0.01 0.00 0.01 0.01 36 1 -0.09 -0.02 0.04 -0.11 0.14 -0.18 -0.04 0.05 -0.06 37 1 -0.41 0.01 -0.11 0.13 -0.04 0.03 0.05 -0.02 0.01 38 1 0.06 0.01 0.00 -0.02 0.00 0.03 -0.01 0.00 0.01 39 1 0.20 0.04 0.03 -0.09 0.00 0.00 -0.03 0.00 0.00 40 1 0.19 0.04 0.05 -0.08 -0.00 0.01 -0.03 -0.00 0.00 41 1 0.04 0.01 0.02 -0.01 0.01 0.03 -0.00 0.00 0.01 42 1 -0.02 -0.01 0.10 0.06 0.01 -0.08 0.02 -0.00 -0.07 43 1 -0.13 -0.01 0.11 0.14 0.04 -0.05 0.08 0.00 -0.06 49 50 51 A A A Frequencies -- 729.3322 743.2025 777.3922 Red. masses -- 6.9666 2.9760 6.6820 Frc consts -- 2.1833 0.9685 2.3792 IR Inten -- 194.9520 5.4943 20.1324 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.06 -0.05 -0.08 -0.00 -0.00 -0.00 -0.08 -0.05 -0.11 3 9 -0.04 -0.04 -0.05 -0.00 -0.00 -0.00 -0.17 -0.16 -0.17 4 8 -0.01 -0.12 -0.08 0.00 -0.00 -0.00 0.03 0.04 0.02 5 1 -0.01 -0.15 -0.06 0.00 -0.01 -0.00 0.05 -0.07 -0.04 6 7 0.00 -0.03 -0.11 0.00 -0.00 -0.01 -0.01 0.01 0.06 7 7 0.01 -0.03 -0.09 -0.00 -0.00 -0.00 -0.02 0.03 0.03 8 7 -0.02 0.02 0.08 0.00 0.00 0.00 0.08 -0.01 -0.04 9 7 0.06 -0.16 -0.18 -0.02 -0.01 -0.02 0.00 0.02 0.02 10 7 0.01 -0.01 -0.04 0.02 0.00 0.00 -0.00 0.00 0.01 11 6 0.02 -0.03 -0.10 0.00 -0.00 -0.00 -0.00 0.02 0.05 12 6 0.02 0.05 -0.08 0.00 0.00 -0.00 -0.01 -0.02 0.04 13 6 -0.05 0.02 0.30 -0.02 -0.00 0.01 -0.15 -0.06 -0.20 14 6 -0.03 -0.03 0.22 -0.00 0.00 0.01 -0.02 0.01 -0.05 15 6 0.15 -0.01 0.03 0.01 0.00 -0.01 0.21 0.12 0.08 16 6 0.03 0.07 0.06 0.00 0.00 0.00 0.12 0.30 0.16 17 6 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 18 6 0.01 0.02 0.05 0.00 0.00 0.01 0.10 -0.03 0.13 19 6 0.04 0.09 0.00 0.00 0.01 0.00 0.08 -0.06 0.09 20 6 -0.06 -0.00 0.03 -0.01 0.00 0.00 0.02 -0.02 0.05 21 6 -0.01 0.28 0.12 0.02 0.01 0.02 0.01 -0.03 -0.02 22 6 0.05 -0.09 -0.14 -0.02 -0.01 -0.01 -0.02 0.02 0.00 23 6 -0.01 0.03 0.01 0.07 0.01 0.02 0.00 -0.01 0.00 24 6 -0.00 0.03 -0.08 0.07 0.01 0.01 -0.01 -0.01 0.01 25 6 0.03 -0.01 -0.01 -0.22 -0.04 -0.05 0.00 0.00 0.01 26 6 -0.02 0.02 0.04 0.09 0.01 0.02 0.00 -0.00 -0.00 27 6 0.00 0.03 0.05 -0.12 -0.02 -0.02 0.00 -0.00 -0.00 28 6 -0.03 0.01 0.00 0.23 0.04 0.05 -0.01 -0.00 -0.00 29 6 0.01 0.00 0.04 -0.12 -0.02 -0.02 0.00 0.00 -0.00 30 6 -0.02 -0.03 0.04 0.11 0.02 0.03 -0.00 0.01 -0.01 31 6 0.02 -0.02 -0.03 -0.07 -0.01 -0.02 0.00 0.00 0.00 32 1 0.01 -0.01 -0.09 0.00 -0.00 -0.00 0.01 -0.02 0.03 33 1 0.05 -0.01 -0.17 -0.00 0.00 -0.01 -0.16 0.02 0.08 34 1 -0.06 0.07 0.15 -0.02 0.00 0.02 0.20 0.30 0.42 35 1 0.05 0.04 0.02 0.01 0.00 -0.00 0.17 0.14 0.19 36 1 0.04 0.27 0.22 -0.04 0.01 0.01 -0.13 -0.03 -0.02 37 1 0.08 0.03 0.02 -0.61 0.01 -0.15 0.01 -0.01 -0.00 38 1 -0.07 -0.00 0.09 0.40 0.07 0.08 -0.02 -0.01 -0.02 39 1 0.02 0.05 0.07 -0.22 -0.03 -0.04 -0.00 -0.01 -0.00 40 1 0.04 0.01 0.03 -0.26 -0.04 -0.06 -0.00 0.00 0.00 41 1 -0.04 -0.02 0.05 0.35 0.05 0.08 -0.02 -0.00 -0.01 42 1 -0.20 0.08 0.25 -0.02 -0.00 0.02 -0.15 -0.07 -0.16 43 1 0.09 0.15 0.32 -0.01 0.00 0.02 -0.17 -0.03 -0.15 52 53 54 A A A Frequencies -- 786.0996 799.4874 802.8847 Red. masses -- 6.7213 2.5851 2.1059 Frc consts -- 2.4471 0.9735 0.7998 IR Inten -- 16.4227 58.5584 47.2652 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.04 0.01 -0.01 0.00 0.00 0.01 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 9 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 0.02 0.01 0.01 4 8 0.01 0.07 0.03 0.00 0.04 0.02 -0.00 -0.03 -0.02 5 1 0.01 0.05 0.00 0.01 0.03 0.02 -0.00 -0.04 -0.04 6 7 0.00 -0.01 -0.04 0.01 -0.01 -0.05 -0.01 0.01 0.04 7 7 0.01 -0.02 -0.02 0.02 -0.03 -0.02 -0.01 0.02 0.02 8 7 -0.03 0.01 0.04 -0.05 0.01 0.04 0.04 -0.01 -0.04 9 7 -0.04 0.16 0.04 -0.05 0.00 0.01 -0.01 -0.02 -0.02 10 7 0.05 -0.06 -0.17 -0.01 0.02 0.04 0.01 -0.01 -0.02 11 6 -0.00 -0.01 -0.03 0.00 -0.02 -0.04 -0.00 0.01 0.03 12 6 0.00 0.01 -0.03 0.00 0.02 -0.03 0.00 -0.02 0.03 13 6 -0.01 0.04 0.12 -0.00 0.04 0.15 0.01 -0.03 -0.12 14 6 -0.01 -0.01 -0.03 0.00 -0.01 -0.05 -0.00 0.01 0.04 15 6 -0.01 0.02 0.01 -0.01 0.03 0.02 0.01 -0.02 -0.01 16 6 -0.00 0.03 0.01 -0.01 0.04 0.03 0.01 -0.03 -0.02 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.02 -0.00 0.01 0.03 -0.01 0.00 -0.02 0.01 -0.00 19 6 0.01 -0.02 0.02 0.00 -0.03 0.02 -0.00 0.02 -0.01 20 6 0.02 -0.00 0.00 0.02 -0.00 -0.00 -0.01 0.00 0.00 21 6 -0.01 -0.15 -0.07 -0.01 -0.06 -0.12 -0.01 0.06 0.08 22 6 0.01 0.10 0.06 0.05 0.06 -0.00 0.01 -0.05 0.01 23 6 -0.01 -0.15 -0.05 -0.13 -0.02 -0.03 -0.15 0.02 -0.04 24 6 0.07 -0.08 -0.13 0.10 -0.01 0.06 0.10 0.02 0.01 25 6 0.04 -0.07 -0.18 -0.06 0.01 0.03 -0.05 -0.02 -0.03 26 6 -0.04 0.28 -0.00 0.02 -0.07 -0.00 0.00 0.04 -0.00 27 6 -0.04 0.21 -0.01 -0.02 -0.06 -0.00 -0.03 0.03 -0.01 28 6 -0.02 0.04 0.10 0.06 -0.00 -0.01 0.05 0.02 0.03 29 6 -0.01 -0.15 0.15 -0.03 0.05 -0.04 -0.03 -0.04 0.01 30 6 -0.01 -0.18 0.19 -0.01 0.06 -0.05 -0.00 -0.04 0.03 31 6 0.03 -0.05 -0.13 -0.03 0.01 0.02 -0.01 -0.01 -0.02 32 1 -0.01 0.01 -0.02 -0.01 0.01 -0.03 0.01 -0.01 0.02 33 1 0.09 -0.02 -0.06 0.13 -0.02 -0.07 -0.10 0.01 0.06 34 1 0.09 0.02 -0.01 0.23 0.04 -0.06 -0.17 -0.03 0.05 35 1 0.00 0.02 0.04 -0.06 0.02 0.11 0.04 -0.02 -0.08 36 1 0.21 -0.14 -0.12 0.36 -0.06 -0.15 -0.17 0.05 0.14 37 1 0.05 -0.09 0.05 0.66 -0.04 0.15 0.78 0.04 0.22 38 1 -0.08 0.25 0.25 0.18 -0.03 -0.04 0.14 0.06 0.08 39 1 0.00 0.09 -0.11 0.05 -0.02 0.03 0.04 0.02 -0.02 40 1 0.02 -0.14 0.01 0.07 0.06 0.04 0.09 -0.01 0.01 41 1 -0.08 0.07 0.39 0.21 0.04 -0.05 0.20 0.03 0.10 42 1 0.01 0.02 0.16 -0.01 0.04 0.18 0.01 -0.03 -0.15 43 1 -0.06 -0.01 0.12 -0.05 0.01 0.16 0.05 -0.00 -0.13 55 56 57 A A A Frequencies -- 845.8479 849.8695 858.4807 Red. masses -- 1.4618 1.3508 1.6194 Frc consts -- 0.6162 0.5748 0.7032 IR Inten -- 146.3984 11.3961 199.0923 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 2 9 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 4 8 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 5 1 -0.00 -0.00 0.05 0.00 -0.01 -0.00 -0.00 0.04 0.03 6 7 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 7 7 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 7 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 7 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 0.00 10 7 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 13 6 -0.02 -0.02 -0.02 0.01 0.00 -0.00 -0.02 -0.00 0.01 14 6 0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 15 6 0.03 0.01 -0.06 -0.01 0.00 0.00 0.01 -0.02 0.02 16 6 -0.13 -0.01 0.08 0.01 0.00 -0.01 -0.04 0.00 0.05 17 6 0.03 -0.00 -0.02 -0.01 -0.00 0.00 0.09 0.01 -0.06 18 6 0.04 0.02 -0.03 0.00 -0.00 0.00 -0.14 0.01 0.09 19 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 20 6 -0.00 0.01 0.01 0.00 0.00 0.00 0.02 -0.03 -0.02 21 6 -0.01 0.02 0.03 -0.01 0.00 -0.00 0.03 -0.01 -0.00 22 6 -0.00 -0.03 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 23 6 -0.00 0.02 0.02 0.01 -0.00 0.01 0.00 -0.02 -0.03 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 0.00 -0.00 -0.01 25 6 0.01 0.00 -0.00 0.06 0.01 0.01 0.00 -0.00 -0.00 26 6 -0.01 0.01 -0.01 -0.11 -0.02 -0.02 -0.01 -0.01 0.00 27 6 -0.01 0.01 -0.01 -0.09 -0.01 -0.02 -0.01 -0.01 0.01 28 6 0.00 0.00 0.01 0.04 0.01 0.01 0.00 -0.00 -0.00 29 6 0.01 -0.02 0.00 0.04 0.00 0.01 0.00 0.02 0.00 30 6 0.00 -0.02 0.01 0.03 0.00 0.01 0.00 0.01 -0.00 31 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 33 1 -0.07 0.01 0.01 0.01 -0.00 0.00 0.05 -0.00 -0.00 34 1 0.77 -0.03 -0.46 -0.07 0.00 0.04 0.31 -0.00 -0.18 35 1 -0.25 0.03 0.24 -0.01 -0.00 0.01 0.62 0.00 -0.60 36 1 -0.01 0.02 0.09 0.04 0.00 0.01 -0.20 -0.00 -0.08 37 1 -0.01 0.04 0.04 0.01 0.01 0.03 0.05 -0.03 -0.04 38 1 0.04 0.02 0.02 0.63 0.12 0.13 0.05 -0.00 0.01 39 1 0.05 0.01 -0.01 0.60 0.11 0.12 0.04 0.01 0.03 40 1 -0.01 -0.02 -0.02 -0.26 -0.05 -0.06 -0.04 0.01 0.00 41 1 -0.02 -0.01 0.01 -0.26 -0.04 -0.05 -0.03 0.01 -0.01 42 1 -0.03 -0.01 -0.03 0.01 0.00 -0.00 -0.03 -0.00 0.03 43 1 0.01 0.01 -0.02 0.01 -0.00 -0.00 -0.03 -0.01 0.01 58 59 60 A A A Frequencies -- 864.0880 871.6783 873.3103 Red. masses -- 1.5020 1.7600 2.3084 Frc consts -- 0.6608 0.7879 1.0373 IR Inten -- 35.8773 127.1258 205.8264 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.02 2 9 0.00 0.00 0.01 0.01 0.01 0.02 0.02 0.02 0.03 3 9 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 -0.02 -0.03 4 8 -0.00 -0.02 0.00 -0.01 -0.04 0.00 -0.02 -0.08 0.00 5 1 -0.00 -0.04 0.01 -0.01 -0.08 0.02 -0.01 -0.16 0.03 6 7 0.04 0.00 0.02 -0.00 0.00 0.00 -0.01 0.01 0.01 7 7 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 8 7 0.05 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 9 7 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.03 -0.03 -0.01 10 7 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 12 6 -0.19 0.00 -0.02 0.02 -0.01 0.00 0.03 -0.02 0.01 13 6 0.02 0.01 -0.02 0.07 0.03 -0.00 0.13 0.06 -0.01 14 6 -0.02 0.01 -0.01 -0.04 0.02 -0.00 -0.07 0.04 -0.00 15 6 -0.01 0.01 -0.01 -0.03 0.03 -0.03 -0.06 0.07 -0.06 16 6 -0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.02 0.04 -0.03 17 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.02 18 6 0.01 -0.01 0.01 -0.01 -0.02 0.04 -0.01 -0.05 0.08 19 6 0.00 -0.01 0.00 0.01 -0.03 0.01 0.01 -0.06 0.02 20 6 0.00 0.01 0.00 0.02 0.01 0.00 0.04 0.03 0.01 21 6 -0.00 0.01 0.01 -0.04 0.01 -0.01 -0.08 0.03 -0.01 22 6 -0.00 -0.01 0.00 0.01 -0.01 0.01 0.04 -0.02 0.02 23 6 -0.00 0.01 0.01 0.03 0.01 0.04 -0.02 0.04 0.04 24 6 -0.00 0.00 0.01 -0.07 0.00 -0.01 0.05 0.01 0.04 25 6 0.00 0.00 0.00 0.10 0.02 0.02 -0.07 -0.01 -0.01 26 6 -0.00 0.01 -0.00 -0.03 0.00 -0.01 0.03 0.02 -0.00 27 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.02 0.02 -0.02 28 6 0.00 0.00 0.00 0.07 0.01 0.02 -0.05 -0.01 -0.01 29 6 -0.00 -0.01 -0.00 -0.09 -0.03 -0.02 0.07 -0.01 0.01 30 6 -0.00 -0.01 0.00 -0.09 -0.03 -0.01 0.06 -0.01 0.02 31 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 0.02 0.00 0.00 32 1 0.10 -0.01 0.01 -0.01 0.01 0.00 -0.02 0.02 0.01 33 1 0.96 -0.08 0.08 -0.10 -0.00 -0.01 -0.14 -0.01 -0.01 34 1 0.03 0.01 0.00 0.03 0.02 0.02 0.06 0.05 0.03 35 1 0.00 -0.00 0.02 0.17 -0.00 -0.10 0.29 -0.00 -0.15 36 1 -0.00 0.01 0.04 0.25 0.00 0.08 0.51 0.01 0.18 37 1 -0.01 0.02 0.02 -0.16 0.02 0.01 -0.05 0.06 0.06 38 1 -0.01 0.01 0.00 0.10 0.03 0.02 -0.12 -0.01 -0.02 39 1 -0.00 0.00 -0.01 0.12 0.02 0.01 -0.13 -0.02 -0.06 40 1 0.02 -0.01 -0.00 0.65 0.10 0.12 -0.41 -0.09 -0.11 41 1 0.02 -0.00 0.01 0.52 0.07 0.11 -0.33 -0.07 -0.06 42 1 0.05 0.00 -0.01 0.14 0.01 -0.01 0.28 0.03 -0.03 43 1 -0.01 -0.01 -0.01 0.04 -0.02 -0.03 0.07 -0.04 -0.07 61 62 63 A A A Frequencies -- 895.9525 902.9481 909.4162 Red. masses -- 2.2093 1.4087 5.2394 Frc consts -- 1.0449 0.6767 2.5530 IR Inten -- 246.1382 6.8150 54.8923 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.03 -0.01 -0.11 2 9 -0.03 -0.02 -0.03 0.00 0.00 0.00 -0.02 -0.01 -0.02 3 9 0.02 0.02 0.02 -0.00 -0.00 -0.00 0.01 0.01 0.01 4 8 0.02 0.08 -0.01 -0.00 -0.01 0.00 0.02 0.09 0.01 5 1 0.04 -0.03 0.02 -0.00 0.00 -0.00 0.02 0.14 -0.02 6 7 0.01 0.00 0.03 0.04 -0.01 -0.00 0.00 -0.01 -0.01 7 7 0.00 0.03 -0.01 0.03 -0.00 0.01 0.00 0.01 -0.01 8 7 0.04 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 9 7 -0.02 -0.00 -0.02 0.00 0.00 0.00 -0.01 -0.17 0.06 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 11 6 -0.02 0.01 0.01 -0.18 0.01 -0.02 -0.01 -0.01 -0.01 12 6 -0.02 -0.01 0.01 0.02 -0.00 -0.00 0.01 0.03 -0.01 13 6 -0.01 -0.06 -0.06 0.00 0.01 0.01 -0.09 -0.08 0.04 14 6 -0.02 -0.03 0.08 0.00 0.00 -0.00 0.08 -0.07 -0.04 15 6 0.06 -0.07 0.06 -0.00 0.00 -0.00 0.01 -0.03 0.06 16 6 0.02 -0.04 0.05 -0.00 0.00 -0.00 0.04 -0.02 0.01 17 6 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 18 6 -0.04 0.06 -0.04 0.00 -0.00 0.00 -0.05 0.03 0.00 19 6 -0.00 0.05 -0.02 0.00 -0.00 0.00 -0.00 0.04 -0.01 20 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 21 6 -0.17 -0.01 -0.04 0.01 -0.00 0.00 0.01 0.02 -0.11 22 6 0.06 0.00 0.02 -0.00 0.00 -0.00 0.01 0.01 -0.02 23 6 0.03 -0.01 -0.05 -0.00 -0.00 0.00 -0.06 0.17 0.23 24 6 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.06 0.05 0.22 25 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.03 0.03 0.08 26 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.08 -0.05 27 6 0.00 -0.01 0.02 -0.00 -0.00 -0.00 0.02 0.11 -0.14 28 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.03 29 6 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.04 -0.17 -0.01 30 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.11 0.03 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 0.11 -0.03 0.00 0.96 -0.05 0.12 0.03 -0.02 -0.01 33 1 0.05 -0.00 0.04 -0.12 0.01 -0.02 -0.02 0.03 -0.01 34 1 0.04 -0.04 -0.03 -0.00 0.00 -0.00 -0.11 -0.02 0.06 35 1 -0.03 0.02 -0.08 -0.00 -0.00 0.01 0.15 0.01 -0.19 36 1 0.88 -0.03 0.14 -0.05 0.00 -0.01 0.13 0.04 -0.27 37 1 -0.11 -0.03 -0.11 0.01 -0.00 0.01 -0.10 0.27 0.35 38 1 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.03 0.08 -0.00 39 1 -0.01 -0.00 0.03 0.00 -0.00 0.00 -0.01 0.01 -0.24 40 1 -0.00 0.02 0.02 -0.00 0.00 0.00 0.04 -0.16 -0.16 41 1 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.12 0.03 42 1 -0.12 -0.02 -0.15 0.02 0.00 0.02 -0.31 -0.01 0.01 43 1 0.10 0.04 -0.05 -0.01 -0.01 -0.00 0.02 0.09 0.12 64 65 66 A A A Frequencies -- 939.3960 950.9292 977.9447 Red. masses -- 3.5803 3.9166 6.8230 Frc consts -- 1.8615 2.0867 3.8446 IR Inten -- 701.7877 84.3562 12.5185 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.05 0.02 0.02 -0.08 -0.00 -0.00 -0.00 2 9 -0.03 -0.02 -0.05 -0.04 -0.03 -0.05 0.00 0.00 0.00 3 9 0.03 0.03 0.02 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.09 0.01 -0.03 -0.07 -0.00 0.00 0.01 0.00 5 1 -0.05 -0.00 0.08 -0.04 0.02 0.00 0.01 -0.03 -0.00 6 7 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.02 0.36 0.30 7 7 -0.00 -0.06 0.03 -0.00 -0.05 0.02 0.01 -0.16 -0.19 8 7 -0.01 0.02 0.00 0.01 0.01 0.00 -0.02 -0.14 0.02 9 7 -0.02 -0.10 0.07 0.01 0.12 -0.05 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.14 -0.30 12 6 0.01 -0.03 -0.01 -0.00 -0.03 -0.01 -0.01 -0.14 0.17 13 6 0.01 0.19 -0.03 -0.02 0.15 -0.04 0.00 -0.03 0.05 14 6 -0.04 0.08 -0.12 -0.01 0.05 -0.02 -0.02 -0.01 0.00 15 6 0.09 -0.08 0.08 0.07 -0.06 0.06 -0.00 0.00 0.00 16 6 0.04 -0.00 0.08 0.05 -0.08 0.08 -0.00 0.00 -0.00 17 6 0.02 0.02 0.03 0.03 0.01 0.03 -0.00 -0.00 0.00 18 6 -0.03 0.05 -0.06 -0.04 0.10 -0.05 0.00 -0.00 0.00 19 6 0.00 0.03 -0.01 0.00 0.05 -0.01 -0.00 0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.01 -0.03 0.00 -0.00 0.00 0.00 21 6 0.02 -0.02 -0.01 0.00 0.00 -0.01 0.02 -0.01 -0.01 22 6 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 23 6 0.05 0.12 -0.19 -0.07 -0.16 0.28 -0.00 0.01 -0.00 24 6 -0.02 0.03 0.08 0.02 -0.01 -0.06 -0.00 0.00 0.01 25 6 -0.01 0.01 0.04 0.00 -0.01 -0.03 -0.00 0.00 0.00 26 6 0.00 0.04 -0.02 -0.01 -0.03 0.01 0.00 0.00 -0.00 27 6 -0.01 0.05 -0.05 0.02 -0.03 0.03 -0.00 0.00 -0.00 28 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 0.01 -0.07 -0.01 -0.01 0.04 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.02 0.07 0.04 -0.02 0.06 0.02 0.09 -0.11 -0.45 33 1 -0.02 -0.06 -0.06 -0.01 -0.06 -0.05 -0.04 -0.42 -0.32 34 1 0.06 -0.00 0.07 0.04 -0.08 0.09 -0.00 0.00 -0.00 35 1 -0.16 0.02 0.03 -0.05 0.09 -0.05 -0.00 -0.01 0.00 36 1 0.02 -0.02 0.00 0.05 -0.00 0.03 -0.06 -0.00 -0.06 37 1 0.08 0.00 -0.36 -0.13 0.01 0.53 0.01 0.00 -0.00 38 1 -0.00 0.04 -0.05 0.02 -0.03 0.07 -0.01 -0.00 -0.00 39 1 0.07 0.03 -0.06 -0.10 -0.03 0.03 0.01 0.00 -0.00 40 1 0.04 -0.06 -0.04 -0.03 0.04 0.02 0.00 -0.00 -0.00 41 1 -0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 -0.00 -0.00 42 1 0.47 0.00 0.28 0.36 -0.01 0.24 -0.01 -0.01 -0.02 43 1 -0.40 -0.28 -0.16 -0.35 -0.24 -0.16 -0.02 0.01 0.12 67 68 69 A A A Frequencies -- 981.7538 1001.3904 1004.8892 Red. masses -- 1.3434 1.3407 2.9997 Frc consts -- 0.7629 0.7921 1.7847 IR Inten -- 3.9117 0.8812 250.8369 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.03 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.11 0.60 0.01 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.02 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 0.00 9 7 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.01 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.19 0.09 -0.06 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.24 -0.05 0.15 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.04 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.05 0.04 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.00 -0.02 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 0.02 23 6 -0.00 -0.00 0.02 0.00 -0.00 -0.00 0.01 0.02 -0.03 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.01 26 6 0.11 0.02 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 27 6 -0.12 -0.02 -0.03 -0.01 -0.00 -0.00 0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 -0.00 -0.00 0.11 0.02 0.02 -0.01 0.01 0.00 30 6 0.00 0.00 -0.00 -0.12 -0.02 -0.02 0.00 0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.08 0.03 33 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.04 34 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.12 0.01 -0.14 35 1 0.00 0.01 -0.00 0.00 0.00 0.00 0.10 -0.04 -0.01 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.23 0.00 -0.06 37 1 -0.03 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.02 -0.05 38 1 -0.63 -0.12 -0.11 -0.05 -0.00 -0.01 0.01 0.01 -0.01 39 1 0.71 0.12 0.14 0.05 0.00 0.01 -0.01 -0.01 0.00 40 1 0.06 0.01 0.02 -0.62 -0.11 -0.13 0.02 0.02 0.01 41 1 -0.06 -0.01 -0.01 0.72 0.11 0.14 -0.03 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.11 -0.07 0.32 43 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.32 -0.22 -0.26 70 71 72 A A A Frequencies -- 1031.8281 1037.2901 1039.4534 Red. masses -- 3.8574 2.9488 3.1170 Frc consts -- 2.4197 1.8694 1.9843 IR Inten -- 1140.0679 18.5701 16.5294 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.00 -0.00 -0.01 0.00 -0.01 -0.00 2 9 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.01 3 9 0.05 0.05 0.04 0.01 0.01 0.01 0.00 -0.00 -0.00 4 8 0.01 0.02 0.00 -0.00 0.03 0.00 -0.01 0.12 -0.01 5 1 -0.00 0.01 0.16 0.02 -0.06 0.02 0.08 -0.33 -0.04 6 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.06 0.03 8 7 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.03 0.03 -0.01 9 7 -0.00 0.04 -0.00 -0.00 -0.04 0.01 0.01 -0.07 -0.04 10 7 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 13 6 0.01 0.01 -0.00 0.02 0.02 -0.01 0.07 0.10 -0.06 14 6 -0.01 -0.00 -0.08 -0.03 -0.03 0.00 -0.18 -0.16 0.23 15 6 0.07 -0.16 0.09 0.02 -0.03 0.01 0.02 -0.00 -0.04 16 6 -0.06 0.26 -0.08 -0.01 0.05 -0.01 -0.02 0.02 0.00 17 6 -0.05 0.00 -0.05 -0.01 0.00 -0.01 -0.01 0.00 -0.01 18 6 0.05 -0.22 0.06 0.01 -0.04 0.01 0.02 -0.03 0.01 19 6 -0.02 0.11 -0.04 -0.00 0.02 -0.01 -0.00 0.02 -0.00 20 6 -0.06 -0.12 -0.05 -0.01 -0.02 -0.01 -0.02 0.00 -0.00 21 6 -0.02 0.03 0.03 0.01 -0.01 -0.00 0.07 -0.05 -0.03 22 6 0.00 -0.04 -0.01 -0.01 0.01 0.01 -0.01 0.09 -0.01 23 6 -0.01 -0.06 0.05 -0.00 0.04 0.01 -0.01 0.03 0.01 24 6 0.00 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.01 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 -0.00 -0.01 26 6 0.01 -0.04 0.01 -0.02 0.19 -0.05 0.00 -0.04 0.01 27 6 -0.00 0.04 -0.02 0.01 -0.18 0.10 -0.00 0.03 -0.01 28 6 -0.00 0.00 0.01 0.01 -0.02 -0.04 -0.00 0.00 0.01 29 6 0.01 -0.04 0.01 -0.03 0.19 -0.05 0.00 -0.03 0.01 30 6 -0.00 0.03 -0.02 0.01 -0.17 0.10 -0.00 0.03 -0.02 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 32 1 0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 0.09 0.06 33 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 34 1 -0.13 0.27 -0.43 -0.01 0.05 -0.08 0.05 0.02 -0.08 35 1 -0.12 -0.59 -0.05 -0.03 -0.11 -0.00 -0.08 -0.06 0.07 36 1 0.08 0.02 0.13 -0.01 0.01 -0.09 -0.17 0.00 -0.62 37 1 -0.03 -0.04 0.08 -0.02 0.08 0.07 -0.01 0.09 0.10 38 1 -0.02 -0.06 0.10 0.02 0.24 -0.36 -0.01 -0.05 0.09 39 1 -0.02 0.09 0.02 0.10 -0.42 -0.08 -0.02 0.07 0.02 40 1 -0.01 -0.06 0.05 0.05 0.26 -0.35 -0.01 -0.04 0.08 41 1 -0.01 0.10 0.03 0.07 -0.43 -0.11 -0.02 0.08 0.01 42 1 -0.00 0.01 0.03 0.03 0.01 0.02 0.24 0.01 0.13 43 1 -0.06 -0.04 0.00 -0.00 -0.03 -0.04 0.06 -0.16 -0.32 73 74 75 A A A Frequencies -- 1053.6608 1101.3754 1156.4481 Red. masses -- 4.2736 2.1380 1.3635 Frc consts -- 2.7954 1.5280 1.0744 IR Inten -- 56.3815 32.3233 13.7014 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.02 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 5 1 -0.02 0.09 0.00 -0.01 0.05 0.01 0.00 -0.02 0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.02 0.38 -0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.01 -0.07 -0.04 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.02 -0.01 -0.01 -0.12 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 6 -0.01 0.03 0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.00 -0.29 -0.05 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.01 0.07 0.06 -0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.01 0.01 0.05 0.02 0.02 -0.07 -0.00 -0.00 0.01 15 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.02 -0.02 -0.02 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.02 -0.00 -0.02 0.05 0.07 0.00 -0.02 -0.02 23 6 -0.00 0.01 0.00 0.01 0.12 -0.04 0.00 -0.01 -0.01 24 6 -0.00 -0.01 0.00 0.02 -0.08 -0.08 -0.00 -0.01 0.01 25 6 0.00 -0.00 -0.00 0.04 -0.07 -0.14 -0.01 -0.04 0.05 26 6 -0.00 -0.00 0.00 0.00 -0.03 0.01 -0.02 0.06 0.05 27 6 0.00 -0.00 -0.00 -0.01 -0.02 0.04 0.01 0.02 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.05 0.02 29 6 -0.00 0.00 0.00 -0.02 0.07 0.04 -0.02 0.04 0.05 30 6 0.00 0.00 -0.00 -0.00 0.05 -0.04 0.02 0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 32 1 -0.02 -0.46 -0.18 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 -0.02 -0.47 -0.34 0.00 0.02 0.01 0.00 -0.00 -0.00 34 1 -0.01 0.01 -0.03 -0.00 0.01 0.01 -0.01 0.00 -0.01 35 1 -0.01 -0.02 0.01 0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 -0.02 -0.01 -0.15 0.01 -0.02 0.03 -0.01 0.00 0.02 37 1 -0.00 0.02 0.02 -0.15 0.59 0.57 -0.00 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.06 -0.08 0.31 -0.07 0.02 0.35 39 1 0.00 -0.00 -0.00 -0.00 -0.02 0.05 0.12 -0.29 -0.34 40 1 -0.00 0.00 0.00 -0.06 0.04 0.23 -0.10 -0.03 0.51 41 1 -0.00 -0.00 -0.00 -0.02 0.15 0.03 0.15 -0.42 -0.40 42 1 0.15 0.01 0.14 -0.02 0.00 -0.03 0.00 -0.00 0.00 43 1 -0.22 -0.03 0.15 -0.03 0.02 0.06 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1176.0273 1179.9402 1191.5763 Red. masses -- 1.6591 1.9731 1.9416 Frc consts -- 1.3520 1.6186 1.6242 IR Inten -- 77.3668 11.4810 227.2570 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.02 0.03 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.05 4 8 0.00 -0.06 -0.01 -0.00 0.03 0.00 0.00 -0.01 -0.00 5 1 -0.04 0.14 0.02 0.02 -0.07 -0.01 -0.02 0.09 -0.05 6 7 -0.00 -0.04 -0.02 -0.00 -0.09 -0.01 -0.00 0.00 0.00 7 7 0.00 0.03 -0.03 0.00 -0.00 -0.01 -0.00 0.00 -0.00 8 7 -0.00 -0.09 0.02 0.01 0.02 -0.08 0.00 -0.01 0.01 9 7 0.00 -0.02 -0.02 -0.00 0.01 0.01 0.00 0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 0.01 0.06 -0.05 0.01 0.16 -0.06 0.00 -0.00 -0.00 12 6 -0.00 0.04 0.04 -0.02 -0.16 0.06 0.00 0.01 0.00 13 6 -0.02 -0.02 0.00 0.00 0.02 0.05 -0.00 -0.01 -0.00 14 6 -0.02 0.11 0.09 0.01 -0.05 -0.05 0.01 0.03 0.02 15 6 0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.03 -0.02 -0.04 16 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 0.02 17 6 0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.05 -0.05 -0.07 18 6 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.04 -0.00 0.04 19 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 20 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.13 -0.10 -0.14 21 6 0.01 -0.06 -0.03 -0.00 0.03 0.01 -0.00 -0.00 0.01 22 6 -0.00 0.04 -0.00 0.00 -0.02 0.00 -0.00 -0.02 0.01 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 25 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.01 0.15 -0.01 0.01 0.62 0.17 0.00 -0.01 -0.01 33 1 -0.01 0.28 0.47 -0.04 0.09 0.55 0.00 0.02 0.01 34 1 -0.10 0.01 -0.19 0.05 -0.00 0.09 0.33 0.03 0.55 35 1 -0.02 -0.06 -0.01 0.02 0.05 0.01 0.24 0.57 0.27 36 1 0.02 -0.04 -0.26 -0.01 0.02 0.12 0.05 0.02 -0.20 37 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.02 38 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.04 39 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.02 -0.02 40 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 41 1 0.00 -0.02 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 42 1 0.34 -0.04 -0.44 -0.21 0.03 0.31 0.00 -0.00 -0.06 43 1 -0.26 0.07 0.33 0.09 -0.02 -0.06 -0.04 -0.02 0.03 79 80 81 A A A Frequencies -- 1215.8661 1218.6104 1242.4050 Red. masses -- 1.2749 1.4867 1.7377 Frc consts -- 1.1105 1.3008 1.5804 IR Inten -- 4.1788 6.1319 29.7427 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.01 0.01 0.02 -0.02 -0.02 -0.02 3 9 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 4 8 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.03 -0.00 5 1 -0.00 0.01 -0.00 -0.02 0.15 -0.06 -0.02 0.08 -0.01 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.08 0.06 7 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.07 8 7 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 0.04 0.06 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 10 7 -0.01 0.01 0.04 0.00 -0.00 -0.00 -0.01 0.01 0.03 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.03 0.01 12 6 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.02 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.03 14 6 0.00 -0.00 -0.00 0.01 -0.03 0.01 -0.00 0.07 0.04 15 6 -0.00 -0.00 -0.00 -0.06 -0.02 -0.07 -0.03 0.02 -0.03 16 6 0.00 0.00 -0.00 0.00 0.03 -0.01 0.01 0.01 0.01 17 6 -0.00 -0.00 -0.00 -0.03 -0.00 -0.03 0.03 0.05 0.04 18 6 -0.00 0.00 -0.00 -0.04 0.03 -0.06 0.02 0.01 0.02 19 6 0.00 0.00 0.00 0.05 0.06 0.05 0.01 -0.03 0.02 20 6 -0.00 -0.00 0.00 0.05 -0.07 0.07 -0.03 -0.03 -0.03 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.02 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 0.02 -0.01 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 24 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.03 26 6 0.00 0.03 -0.04 0.00 -0.00 0.00 -0.01 0.02 0.02 27 6 -0.01 0.03 0.02 0.00 -0.00 0.00 0.01 -0.01 -0.03 28 6 0.03 -0.04 -0.11 -0.00 0.00 0.01 0.02 -0.03 -0.07 29 6 -0.00 -0.02 0.03 -0.00 0.00 0.00 0.01 -0.01 -0.02 30 6 0.01 -0.05 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.03 31 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.01 32 1 0.00 -0.00 -0.00 0.00 -0.04 -0.03 -0.01 0.56 0.30 33 1 -0.00 0.00 0.00 -0.01 0.05 0.07 0.03 -0.29 -0.55 34 1 0.02 0.00 0.03 0.37 0.01 0.62 0.01 0.02 0.02 35 1 -0.00 0.00 -0.00 -0.27 -0.50 -0.24 -0.08 -0.22 -0.06 36 1 -0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 -0.02 -0.03 37 1 -0.01 0.05 0.06 0.01 -0.02 -0.03 -0.03 0.09 0.12 38 1 0.05 0.08 -0.37 -0.00 -0.00 0.01 -0.03 0.01 0.11 39 1 -0.17 0.50 0.38 0.00 -0.02 -0.01 0.01 -0.01 -0.04 40 1 -0.09 -0.11 0.51 0.00 0.00 -0.01 0.01 -0.01 -0.04 41 1 0.08 -0.28 -0.16 -0.00 0.00 -0.00 -0.03 0.07 0.10 42 1 -0.00 0.00 -0.00 0.09 -0.01 -0.07 -0.07 -0.02 -0.05 43 1 -0.00 -0.00 0.00 -0.04 0.01 0.05 0.10 0.03 -0.05 82 83 84 A A A Frequencies -- 1244.5214 1248.8695 1254.9464 Red. masses -- 2.6915 3.4626 1.9558 Frc consts -- 2.4562 3.1819 1.8148 IR Inten -- 54.0643 86.4900 130.2231 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 2 9 -0.01 -0.01 -0.01 -0.07 -0.07 -0.09 -0.01 -0.01 -0.01 3 9 0.00 0.00 0.00 0.03 0.03 0.03 0.01 0.01 0.01 4 8 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 -0.02 -0.01 5 1 -0.01 0.05 -0.00 -0.01 0.10 -0.00 -0.00 -0.02 -0.01 6 7 -0.01 -0.04 0.03 0.01 0.06 -0.03 0.00 0.03 -0.01 7 7 0.01 0.00 -0.04 -0.01 -0.01 0.06 -0.00 -0.02 0.03 8 7 -0.01 0.02 0.03 0.01 0.00 -0.05 0.01 0.02 -0.04 9 7 0.00 -0.01 -0.00 -0.00 0.02 0.01 0.01 -0.02 -0.03 10 7 0.03 -0.04 -0.09 -0.00 0.00 0.00 0.01 -0.01 -0.02 11 6 -0.00 0.01 0.01 -0.00 -0.02 -0.00 -0.00 -0.01 0.00 12 6 0.00 0.02 0.00 -0.00 -0.04 -0.01 -0.00 -0.03 -0.01 13 6 0.00 -0.02 -0.02 0.00 0.00 0.03 -0.01 -0.01 0.02 14 6 -0.00 0.02 -0.01 0.02 -0.00 0.00 0.01 0.05 0.04 15 6 -0.01 0.00 -0.01 -0.09 0.06 -0.11 -0.02 0.01 -0.02 16 6 0.00 0.01 0.00 0.04 0.04 0.04 -0.00 0.01 0.00 17 6 0.01 0.01 0.02 0.13 0.17 0.17 0.01 0.02 0.01 18 6 0.01 0.00 0.01 0.07 0.03 0.08 0.01 0.00 0.01 19 6 0.00 -0.01 0.00 0.02 -0.12 0.03 0.00 -0.01 0.01 20 6 -0.01 -0.01 -0.01 -0.11 -0.05 -0.13 -0.02 -0.03 -0.02 21 6 -0.00 -0.01 0.01 -0.00 0.03 0.01 -0.01 -0.05 0.00 22 6 -0.01 0.01 0.03 -0.01 -0.07 0.03 0.01 0.09 -0.03 23 6 -0.01 0.03 0.05 -0.01 0.03 0.03 0.02 -0.09 -0.08 24 6 -0.00 0.01 0.00 -0.00 0.01 0.02 0.02 -0.01 -0.05 25 6 0.01 -0.01 -0.06 0.02 -0.03 -0.05 -0.04 0.08 0.14 26 6 0.03 -0.08 -0.08 0.00 0.00 -0.01 0.00 -0.02 -0.00 27 6 -0.02 0.02 0.08 -0.00 -0.00 0.02 0.00 0.02 -0.03 28 6 -0.07 0.10 0.26 0.00 -0.00 -0.01 -0.02 0.02 0.06 29 6 -0.02 0.02 0.07 -0.00 0.02 0.01 0.01 -0.05 -0.01 30 6 0.02 0.01 -0.10 0.00 -0.01 -0.01 -0.01 0.02 0.02 31 6 0.01 -0.02 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 -0.00 0.28 0.15 0.00 -0.34 -0.17 -0.00 -0.18 -0.09 33 1 0.01 -0.14 -0.27 -0.02 0.14 0.32 -0.01 0.06 0.15 34 1 -0.01 0.01 -0.01 -0.06 0.06 -0.09 0.03 0.01 0.05 35 1 -0.01 -0.06 -0.02 -0.12 -0.51 -0.12 -0.03 -0.09 -0.02 36 1 0.02 0.01 -0.09 0.08 0.07 -0.29 -0.07 -0.09 0.28 37 1 0.05 -0.14 -0.18 0.04 -0.12 -0.16 -0.14 0.37 0.52 38 1 0.10 -0.03 -0.50 -0.01 -0.01 0.06 0.04 0.03 -0.27 39 1 -0.03 0.05 0.11 -0.01 0.02 0.04 0.02 -0.02 -0.06 40 1 -0.01 0.05 0.03 -0.02 0.00 0.11 0.06 -0.00 -0.28 41 1 0.14 -0.36 -0.40 -0.01 0.06 0.03 0.07 -0.24 -0.18 42 1 -0.01 -0.01 -0.05 -0.15 0.02 0.15 -0.13 0.01 0.11 43 1 0.01 0.01 0.01 0.07 -0.02 -0.06 0.13 0.00 -0.10 85 86 87 A A A Frequencies -- 1277.0352 1292.6849 1305.8291 Red. masses -- 3.1990 2.9196 1.5962 Frc consts -- 3.0737 2.8744 1.6037 IR Inten -- 130.3856 170.5213 60.4817 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 2 9 0.01 0.01 0.01 0.02 0.01 0.02 0.01 0.01 0.01 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.00 -0.05 -0.00 -0.05 -0.04 -0.01 0.06 -0.04 0.00 5 1 -0.02 0.07 -0.01 0.07 -0.63 -0.03 -0.10 0.71 0.04 6 7 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.02 0.01 7 7 -0.00 -0.03 0.03 -0.00 -0.03 0.03 -0.00 -0.02 0.02 8 7 0.02 0.06 -0.06 0.02 0.06 -0.05 0.01 0.05 -0.05 9 7 0.02 -0.13 -0.07 -0.02 0.08 0.06 -0.00 0.01 0.00 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.02 12 6 -0.00 -0.05 -0.02 -0.00 -0.05 -0.02 -0.00 -0.04 -0.01 13 6 -0.01 -0.04 0.03 -0.04 -0.03 0.02 0.01 -0.03 0.03 14 6 -0.01 0.16 0.03 0.06 0.23 0.11 -0.12 0.04 -0.03 15 6 0.02 -0.00 0.02 0.03 0.02 0.04 0.02 -0.00 0.02 16 6 -0.01 0.00 -0.01 -0.03 -0.01 -0.04 0.00 -0.01 0.01 17 6 -0.02 -0.02 -0.02 -0.04 -0.05 -0.04 -0.01 -0.02 -0.02 18 6 -0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 -0.03 19 6 0.00 0.02 0.00 0.01 0.04 0.01 0.01 0.02 0.01 20 6 0.00 -0.03 0.01 0.02 -0.05 0.03 0.03 0.02 0.03 21 6 -0.01 -0.13 0.03 0.03 -0.01 -0.11 0.01 0.02 0.03 22 6 -0.01 0.24 0.03 0.01 -0.11 -0.05 -0.01 -0.07 0.03 23 6 -0.03 0.01 0.10 0.00 0.06 -0.00 0.01 -0.02 -0.02 24 6 -0.00 0.13 0.00 -0.01 -0.10 0.06 0.01 0.01 -0.02 25 6 0.01 0.03 -0.10 0.02 -0.08 -0.01 -0.01 0.01 0.02 26 6 -0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 -0.00 0.00 27 6 0.00 -0.03 0.01 -0.01 0.01 0.02 0.00 0.00 -0.00 28 6 0.01 0.01 -0.04 -0.00 -0.01 0.02 0.00 -0.00 0.00 29 6 -0.01 0.01 0.02 -0.00 0.02 -0.01 0.00 -0.01 -0.00 30 6 0.01 -0.04 -0.01 -0.00 0.02 -0.02 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 -0.09 -0.02 -0.00 -0.08 -0.02 -0.00 -0.01 0.02 33 1 0.00 -0.02 0.05 0.01 -0.01 0.04 -0.00 -0.03 0.01 34 1 0.02 -0.00 0.03 0.01 -0.01 -0.01 -0.05 -0.01 -0.07 35 1 -0.02 -0.03 -0.01 -0.05 -0.12 -0.08 -0.01 0.06 0.01 36 1 -0.07 -0.16 0.22 0.06 0.02 -0.39 0.14 0.09 -0.56 37 1 0.11 -0.41 -0.44 -0.01 0.09 0.03 -0.02 0.05 0.08 38 1 -0.05 -0.06 0.34 0.03 0.04 -0.19 -0.00 -0.00 0.00 39 1 -0.01 -0.01 0.03 -0.00 -0.00 0.01 -0.00 0.01 -0.00 40 1 -0.02 -0.00 0.10 -0.02 0.01 0.11 0.01 -0.00 -0.04 41 1 0.00 -0.03 -0.00 -0.04 0.16 0.10 0.01 -0.04 -0.03 42 1 -0.29 0.02 0.17 -0.24 0.00 0.16 -0.11 0.01 0.03 43 1 0.26 0.04 -0.14 0.20 0.06 -0.10 0.22 0.04 -0.08 88 89 90 A A A Frequencies -- 1327.9805 1333.3204 1342.5736 Red. masses -- 1.7950 2.4028 1.9245 Frc consts -- 1.8651 2.5167 2.0438 IR Inten -- 51.5082 5.5305 71.8861 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.04 -0.02 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.01 5 1 -0.06 0.46 0.01 -0.02 0.16 -0.00 -0.02 0.14 0.01 6 7 -0.00 -0.05 0.00 0.01 0.15 -0.02 0.00 0.04 -0.01 7 7 -0.00 0.01 0.05 0.01 -0.02 -0.13 0.00 0.00 -0.04 8 7 0.00 0.00 0.04 0.01 0.00 -0.10 0.01 -0.01 -0.01 9 7 -0.01 0.03 0.03 0.01 0.01 -0.02 -0.03 0.02 0.10 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.01 0.06 -0.06 -0.03 -0.15 0.16 -0.01 -0.04 0.04 12 6 0.00 0.01 -0.00 -0.00 -0.03 0.01 -0.00 -0.01 0.01 13 6 -0.00 -0.00 -0.00 0.03 -0.00 0.03 -0.01 0.00 0.02 14 6 -0.09 -0.01 0.05 -0.03 -0.03 0.03 -0.04 -0.01 0.06 15 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 16 6 0.01 0.01 0.02 0.01 0.01 0.01 0.01 0.00 0.01 17 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 18 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 19 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 21 6 0.02 -0.02 -0.06 0.01 -0.01 -0.01 0.02 -0.00 -0.07 22 6 0.03 0.03 -0.10 0.01 0.03 -0.02 0.03 -0.03 -0.12 23 6 -0.01 0.04 0.03 -0.00 0.03 0.01 -0.00 0.00 0.00 24 6 -0.01 -0.06 0.05 -0.00 -0.05 0.02 -0.01 0.01 0.04 25 6 0.02 -0.10 0.01 0.00 -0.06 0.03 0.01 0.01 -0.06 26 6 0.00 0.01 -0.02 -0.00 0.01 0.01 0.01 0.02 -0.07 27 6 -0.01 0.02 0.02 -0.01 0.02 0.01 -0.00 0.00 0.00 28 6 -0.00 0.02 0.01 -0.00 0.03 -0.01 0.01 -0.13 0.05 29 6 0.00 0.02 -0.02 0.00 0.01 -0.02 -0.01 0.03 0.01 30 6 0.00 0.00 -0.02 0.00 -0.00 -0.01 -0.01 0.04 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 32 1 0.01 -0.15 -0.19 -0.03 0.34 0.45 -0.01 0.08 0.12 33 1 -0.00 -0.01 -0.03 -0.01 0.07 0.19 -0.01 0.03 0.08 34 1 0.00 0.01 0.01 0.01 0.00 0.02 0.01 0.00 0.01 35 1 0.02 0.06 0.04 0.01 0.02 0.02 0.00 0.02 0.02 36 1 -0.13 -0.09 0.49 -0.06 -0.04 0.23 -0.08 -0.04 0.27 37 1 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.00 -0.01 -0.01 38 1 0.05 0.05 -0.29 0.05 0.05 -0.29 -0.08 -0.07 0.49 39 1 0.04 -0.13 -0.10 0.06 -0.16 -0.13 -0.13 0.37 0.29 40 1 -0.05 -0.02 0.25 -0.04 -0.04 0.22 0.06 0.10 -0.39 41 1 -0.07 0.25 0.17 -0.06 0.20 0.15 0.08 -0.25 -0.21 42 1 0.03 -0.01 -0.04 -0.06 0.02 0.01 0.08 -0.01 -0.04 43 1 0.23 -0.02 -0.23 -0.26 0.02 0.32 0.09 0.01 -0.06 91 92 93 A A A Frequencies -- 1360.3897 1369.0399 1379.6279 Red. masses -- 2.0828 3.8141 6.6407 Frc consts -- 2.2710 4.2119 7.4471 IR Inten -- 279.0175 40.5716 22.6656 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 3 9 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 4 8 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.01 -0.00 5 1 0.01 -0.10 0.01 -0.01 0.04 -0.00 0.03 -0.28 -0.03 6 7 0.01 0.05 -0.05 -0.01 -0.04 0.06 0.00 0.00 -0.01 7 7 0.01 0.04 -0.07 -0.01 -0.04 0.05 0.00 0.00 0.00 8 7 0.01 -0.06 0.05 -0.00 0.07 -0.07 0.01 0.01 -0.01 9 7 -0.02 -0.02 0.09 -0.04 0.00 0.17 0.00 -0.03 -0.01 10 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 11 6 -0.01 -0.04 0.03 0.00 0.03 -0.02 -0.00 -0.01 -0.00 12 6 -0.01 -0.01 0.05 0.01 0.00 -0.06 -0.00 -0.01 0.01 13 6 -0.10 0.02 0.05 0.08 -0.02 -0.04 -0.06 -0.01 0.03 14 6 0.01 0.00 -0.02 -0.02 -0.00 0.09 0.05 0.07 -0.04 15 6 -0.00 0.01 0.00 -0.00 -0.05 -0.00 -0.01 -0.27 0.03 16 6 -0.00 0.00 -0.01 0.01 -0.03 0.03 0.08 -0.10 0.12 17 6 0.01 -0.01 0.01 -0.03 0.08 -0.04 -0.11 0.34 -0.16 18 6 -0.00 0.00 -0.00 -0.00 -0.05 -0.01 -0.01 -0.20 -0.01 19 6 -0.00 -0.00 -0.00 0.02 -0.01 0.03 0.09 -0.06 0.12 20 6 0.00 -0.01 0.01 -0.00 0.07 -0.01 -0.03 0.33 -0.09 21 6 0.00 0.00 -0.01 0.02 0.01 -0.07 -0.02 -0.02 0.05 22 6 0.01 -0.03 -0.05 0.03 -0.07 -0.13 -0.00 0.02 0.01 23 6 0.01 -0.05 -0.02 0.01 -0.05 -0.03 -0.00 -0.02 0.01 24 6 0.00 0.09 -0.02 -0.00 0.09 0.00 0.00 0.07 -0.03 25 6 -0.00 0.06 -0.04 -0.00 0.15 -0.10 0.01 -0.10 0.05 26 6 -0.00 -0.03 0.04 -0.00 -0.05 0.06 0.01 0.02 -0.05 27 6 0.01 -0.04 0.01 0.02 -0.10 -0.01 -0.02 0.07 0.04 28 6 -0.01 0.12 -0.04 -0.02 0.19 -0.06 0.01 -0.08 0.03 29 6 -0.00 -0.02 0.03 -0.01 -0.04 0.08 0.01 0.02 -0.08 30 6 0.02 -0.06 -0.02 0.03 -0.10 -0.05 -0.01 0.05 0.03 31 6 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 32 1 -0.01 0.11 0.12 0.01 -0.08 -0.08 -0.00 0.02 0.01 33 1 -0.00 0.02 0.11 0.00 -0.01 -0.09 0.01 -0.03 -0.02 34 1 -0.01 0.00 -0.00 0.05 -0.03 0.06 0.22 -0.11 0.32 35 1 -0.00 0.02 0.00 -0.01 -0.02 0.02 0.04 -0.09 0.04 36 1 0.01 0.01 -0.05 -0.03 -0.01 0.12 0.10 0.01 -0.26 37 1 -0.02 0.03 0.10 -0.04 0.08 0.15 0.00 -0.04 0.00 38 1 0.01 -0.02 -0.04 -0.01 -0.06 0.10 0.01 0.03 -0.09 39 1 0.04 -0.15 -0.07 0.02 -0.11 0.00 0.03 -0.06 -0.07 40 1 -0.03 -0.06 0.21 -0.03 -0.06 0.19 -0.02 -0.00 0.08 41 1 -0.02 0.04 0.06 0.00 -0.02 0.02 -0.02 0.06 0.03 42 1 0.39 -0.08 -0.12 -0.28 0.06 0.06 0.17 -0.05 -0.06 43 1 0.57 0.04 -0.52 -0.52 -0.01 0.50 0.25 0.07 -0.16 94 95 96 A A A Frequencies -- 1389.3709 1393.6908 1427.1479 Red. masses -- 4.3147 2.8657 3.9547 Frc consts -- 4.9072 3.2796 4.7457 IR Inten -- 547.4327 249.8939 88.6018 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 0.00 -0.03 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 4 8 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 5 1 0.02 -0.15 0.01 0.01 -0.07 -0.01 0.01 -0.12 0.01 6 7 -0.01 -0.04 0.11 -0.01 -0.03 0.10 0.00 0.00 -0.01 7 7 -0.01 -0.05 0.06 -0.01 -0.04 0.05 0.00 -0.00 -0.00 8 7 0.03 0.08 -0.16 0.04 0.09 -0.16 -0.00 -0.00 0.01 9 7 -0.03 -0.08 0.11 0.02 0.05 -0.07 0.00 -0.01 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.03 0.01 -0.00 0.02 0.01 0.00 -0.00 -0.00 12 6 0.01 0.01 -0.08 0.01 -0.01 -0.07 -0.00 -0.00 0.00 13 6 -0.05 -0.01 0.09 -0.10 -0.01 0.13 0.00 -0.01 -0.02 14 6 0.04 -0.06 -0.01 0.01 -0.03 -0.03 0.05 0.04 0.04 15 6 -0.01 0.08 -0.01 -0.02 -0.05 -0.01 -0.16 -0.08 -0.19 16 6 -0.03 0.01 -0.04 0.01 0.02 0.01 0.10 0.12 0.13 17 6 0.04 -0.06 0.05 0.01 0.02 0.01 0.09 -0.02 0.12 18 6 0.00 0.04 -0.00 0.00 -0.02 0.01 -0.14 -0.19 -0.17 19 6 -0.02 -0.00 -0.03 -0.01 0.01 -0.01 0.07 0.13 0.08 20 6 0.01 -0.06 0.03 -0.00 0.01 -0.01 0.06 -0.06 0.08 21 6 -0.02 -0.01 0.04 0.01 0.00 -0.01 0.00 -0.00 -0.01 22 6 0.02 0.00 -0.08 -0.01 0.01 0.04 -0.01 -0.00 0.02 23 6 0.00 -0.11 -0.00 -0.00 0.07 0.01 0.00 -0.01 -0.00 24 6 0.01 0.24 -0.07 -0.00 -0.16 0.04 -0.00 0.01 0.00 25 6 0.01 -0.13 0.04 -0.01 0.07 -0.01 0.00 -0.00 -0.00 26 6 0.02 0.00 -0.10 -0.01 0.00 0.06 0.00 -0.00 -0.01 27 6 -0.04 0.10 0.10 0.02 -0.06 -0.06 -0.00 0.00 0.01 28 6 0.00 -0.08 0.04 -0.00 0.04 -0.02 -0.00 -0.00 0.00 29 6 0.02 0.03 -0.14 -0.02 -0.01 0.08 0.00 -0.00 -0.01 30 6 -0.02 0.05 0.05 0.01 -0.03 -0.03 -0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 33 1 0.01 -0.04 -0.17 0.01 -0.04 -0.14 0.00 0.00 0.01 34 1 -0.03 0.02 -0.03 0.02 0.02 0.04 -0.21 0.16 -0.32 35 1 -0.01 0.04 0.01 0.04 0.05 0.02 0.10 0.67 0.23 36 1 0.02 0.01 -0.08 -0.05 -0.01 0.14 0.01 0.00 -0.06 37 1 -0.03 -0.03 0.12 0.02 0.01 -0.08 -0.00 0.00 0.01 38 1 0.01 -0.00 -0.06 -0.00 0.01 0.02 -0.00 -0.00 0.01 39 1 0.07 -0.20 -0.14 -0.04 0.13 0.08 0.00 -0.01 -0.01 40 1 -0.06 -0.05 0.30 0.03 0.03 -0.19 -0.00 -0.01 0.02 41 1 -0.03 0.08 0.07 0.02 -0.03 -0.04 0.00 -0.01 -0.00 42 1 0.46 -0.07 -0.35 0.64 -0.11 -0.45 -0.04 -0.03 0.14 43 1 -0.08 0.14 0.28 0.21 0.19 0.08 0.03 0.08 0.05 97 98 99 A A A Frequencies -- 1435.3328 1464.4256 1465.4161 Red. masses -- 4.5764 1.7622 3.2992 Frc consts -- 5.5549 2.2266 4.1743 IR Inten -- 14.0764 172.8074 108.7417 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 -0.02 -0.00 -0.00 0.03 -0.02 -0.00 0.02 -0.00 6 7 0.03 0.07 -0.20 0.00 0.01 -0.02 0.00 0.00 -0.00 7 7 -0.02 0.09 0.20 0.00 -0.01 -0.01 0.00 -0.00 -0.00 8 7 0.01 0.16 -0.01 -0.02 0.04 0.05 0.00 0.01 0.00 9 7 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.04 -0.04 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 11 6 0.02 -0.19 -0.22 -0.00 0.01 0.00 -0.00 0.00 0.00 12 6 -0.04 -0.12 0.28 -0.00 -0.03 -0.00 0.00 -0.01 -0.00 13 6 0.00 -0.04 -0.00 -0.02 -0.04 -0.10 -0.00 -0.00 0.01 14 6 0.01 -0.01 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 15 6 -0.00 -0.01 -0.01 0.00 -0.07 0.01 0.00 -0.01 0.00 16 6 -0.00 0.01 -0.00 -0.04 0.02 -0.06 0.01 0.00 0.01 17 6 0.01 -0.00 0.01 0.05 0.05 0.07 -0.01 -0.00 -0.01 18 6 0.00 0.00 0.00 0.03 -0.01 0.04 0.00 0.01 0.01 19 6 -0.01 0.00 -0.01 -0.08 0.00 -0.11 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.05 0.02 0.06 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.02 0.01 -0.04 22 6 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.05 23 6 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.05 -0.00 24 6 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.12 0.04 25 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.12 -0.05 26 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.08 -0.17 27 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.04 0.17 28 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.12 -0.06 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.10 -0.15 30 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.05 0.07 0.19 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 32 1 0.02 0.34 0.04 0.00 -0.05 -0.03 -0.00 -0.01 -0.00 33 1 -0.00 -0.47 -0.27 -0.01 -0.00 0.06 -0.00 0.00 0.01 34 1 0.01 0.01 0.02 0.16 0.01 0.25 -0.00 0.00 -0.01 35 1 0.01 0.01 0.01 0.08 0.09 0.08 0.00 -0.02 -0.01 36 1 -0.01 -0.01 0.03 0.02 -0.00 -0.05 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.02 -0.05 38 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 -0.19 0.43 39 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.10 -0.40 -0.14 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.20 0.32 41 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.11 -0.43 -0.17 42 1 0.12 0.00 -0.45 0.30 -0.23 0.49 0.01 0.00 -0.05 43 1 -0.20 -0.04 0.17 0.17 0.53 0.35 0.02 -0.01 -0.02 100 101 102 A A A Frequencies -- 1475.5800 1495.0300 1502.9777 Red. masses -- 2.0678 4.2810 3.5592 Frc consts -- 2.6527 5.6376 4.7370 IR Inten -- 141.5433 409.3581 33.0908 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 0.02 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.01 0.03 0.00 -0.00 -0.00 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 0.03 -0.07 7 7 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.10 -0.12 8 7 -0.01 0.04 0.03 -0.00 0.01 0.01 -0.02 0.24 0.21 9 7 0.00 -0.00 -0.01 0.05 0.04 -0.18 -0.00 -0.01 0.01 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.10 0.11 12 6 -0.00 -0.03 0.00 0.00 -0.01 -0.00 -0.00 -0.20 -0.07 13 6 -0.02 -0.03 -0.07 -0.00 -0.00 0.00 0.01 -0.06 -0.02 14 6 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.08 0.00 0.01 0.01 0.01 -0.00 0.01 -0.00 16 6 0.06 -0.02 0.08 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 17 6 -0.07 -0.08 -0.10 0.01 0.03 0.01 0.00 0.00 0.00 18 6 -0.02 0.04 -0.03 0.00 -0.02 0.00 -0.00 -0.01 -0.00 19 6 0.10 -0.02 0.12 -0.01 -0.00 -0.02 0.00 -0.00 0.00 20 6 -0.08 -0.02 -0.09 0.01 -0.00 0.02 0.00 -0.00 0.00 21 6 0.00 0.01 -0.01 0.01 0.02 -0.02 0.00 0.01 -0.02 22 6 -0.00 0.00 0.01 -0.02 0.01 0.08 -0.01 -0.01 0.03 23 6 0.00 -0.01 -0.00 0.04 -0.17 -0.14 -0.00 -0.00 0.00 24 6 -0.00 0.01 0.01 -0.09 0.10 0.34 0.01 0.02 -0.02 25 6 0.00 -0.00 -0.00 0.01 -0.02 -0.05 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.02 0.04 -0.11 -0.00 -0.00 0.01 27 6 0.00 -0.00 -0.00 0.01 -0.08 0.01 -0.00 0.01 -0.00 28 6 -0.00 -0.00 0.00 -0.02 0.03 0.09 0.00 -0.01 -0.00 29 6 -0.00 0.00 0.00 -0.00 0.07 -0.05 -0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 0.03 -0.10 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.03 -0.02 -0.00 -0.01 -0.00 -0.01 -0.32 -0.11 33 1 -0.00 -0.02 0.03 -0.00 -0.00 0.01 -0.04 -0.02 0.31 34 1 -0.20 -0.02 -0.31 0.04 -0.01 0.07 0.00 -0.00 0.01 35 1 -0.11 -0.17 -0.12 0.02 0.03 0.02 0.00 0.01 0.00 36 1 -0.02 -0.00 0.10 -0.01 0.01 0.05 -0.02 0.01 0.05 37 1 -0.00 0.01 0.01 -0.11 0.22 0.41 0.00 -0.01 -0.01 38 1 -0.00 0.00 0.00 -0.07 -0.03 0.32 0.01 0.01 -0.04 39 1 -0.00 0.01 0.01 -0.09 0.23 0.26 0.00 -0.00 -0.01 40 1 -0.00 0.00 0.01 -0.07 0.01 0.34 0.00 0.01 -0.02 41 1 -0.00 0.01 0.01 -0.08 0.24 0.21 0.00 0.00 -0.00 42 1 0.38 -0.23 0.37 0.02 -0.00 -0.03 0.06 0.06 -0.70 43 1 0.15 0.49 0.32 -0.00 -0.01 -0.00 -0.16 -0.21 -0.04 103 104 105 A A A Frequencies -- 1561.6745 1574.7553 1579.2779 Red. masses -- 4.1257 5.0981 7.3161 Frc consts -- 5.9283 7.4488 10.7510 IR Inten -- 102.5302 206.1075 1045.5734 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 4 8 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 0.00 0.01 5 1 0.00 -0.03 0.01 -0.00 0.03 -0.00 0.00 -0.01 0.02 6 7 0.00 -0.01 -0.02 -0.00 0.01 0.03 0.01 -0.02 -0.06 7 7 0.00 -0.01 -0.02 -0.00 0.02 0.02 0.00 -0.03 -0.03 8 7 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 9 7 -0.01 0.03 0.03 -0.01 -0.03 0.04 0.01 0.06 -0.03 10 7 0.01 -0.01 -0.03 0.01 -0.01 -0.02 -0.00 0.01 0.01 11 6 -0.00 0.03 0.02 0.00 -0.04 -0.04 -0.00 0.07 0.06 12 6 -0.00 -0.00 0.02 0.00 -0.01 -0.04 -0.01 0.02 0.09 13 6 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 14 6 0.03 0.00 -0.05 -0.02 -0.02 0.01 0.02 -0.05 -0.08 15 6 -0.04 -0.08 -0.04 0.07 0.20 0.07 0.08 0.29 0.08 16 6 0.01 0.05 0.02 -0.03 -0.11 -0.04 -0.06 -0.14 -0.07 17 6 0.01 -0.10 0.02 -0.01 0.20 -0.03 0.00 0.24 -0.02 18 6 0.01 0.08 0.01 -0.03 -0.17 -0.04 -0.06 -0.23 -0.08 19 6 0.01 -0.02 0.01 0.01 0.06 0.01 0.04 0.07 0.05 20 6 -0.01 0.07 -0.02 -0.00 -0.16 0.03 -0.02 -0.19 0.02 21 6 -0.07 -0.08 0.22 0.04 0.05 -0.13 -0.09 -0.08 0.26 22 6 0.06 0.07 -0.22 -0.04 -0.04 0.13 0.08 0.09 -0.26 23 6 -0.01 0.06 0.04 -0.01 0.06 0.04 -0.00 0.02 0.01 24 6 0.02 -0.12 -0.05 0.05 -0.04 -0.20 -0.04 -0.09 0.15 25 6 -0.04 0.06 0.14 -0.05 0.09 0.16 0.03 -0.07 -0.08 26 6 0.01 0.05 -0.11 0.01 0.04 -0.06 0.00 -0.01 -0.01 27 6 0.03 -0.12 -0.04 0.03 -0.08 -0.06 -0.01 0.02 0.04 28 6 -0.04 0.07 0.12 -0.03 0.01 0.14 0.01 0.04 -0.10 29 6 0.02 0.04 -0.11 0.02 0.06 -0.14 -0.01 -0.05 0.10 30 6 0.02 -0.09 -0.02 0.02 -0.11 -0.02 -0.02 0.08 0.01 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 -0.07 -0.03 -0.00 0.10 0.04 0.00 -0.16 -0.06 33 1 0.00 -0.03 -0.02 -0.00 0.05 0.06 0.00 -0.10 -0.11 34 1 -0.03 0.06 -0.06 0.04 -0.12 0.09 0.05 -0.16 0.12 35 1 -0.03 -0.05 -0.06 0.05 0.13 0.12 0.04 0.19 0.16 36 1 0.11 -0.03 -0.33 -0.07 0.02 0.21 0.10 -0.02 -0.32 37 1 0.02 -0.02 -0.08 0.04 -0.10 -0.18 -0.02 0.06 0.08 38 1 -0.08 -0.02 0.42 -0.06 -0.01 0.31 0.02 0.00 -0.10 39 1 -0.10 0.24 0.25 -0.08 0.23 0.20 0.04 -0.13 -0.07 40 1 -0.07 -0.03 0.35 -0.07 -0.02 0.36 0.05 -0.00 -0.23 41 1 -0.08 0.22 0.23 -0.09 0.21 0.25 0.06 -0.14 -0.16 42 1 -0.04 0.01 -0.03 0.05 -0.02 0.01 0.05 -0.02 0.01 43 1 -0.04 -0.03 0.01 0.03 0.03 -0.01 -0.05 0.03 0.08 106 107 108 A A A Frequencies -- 1585.4185 1628.2758 1647.0016 Red. masses -- 4.6747 7.0423 7.9957 Frc consts -- 6.9230 11.0008 12.7789 IR Inten -- 45.9446 0.4548 191.6793 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 6 7 0.02 -0.06 -0.19 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.01 -0.11 -0.10 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.02 -0.03 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.02 0.01 -0.00 0.04 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.01 0.23 0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.03 0.09 0.32 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.00 0.04 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.02 0.01 0.03 0.00 -0.00 -0.01 0.02 0.00 -0.02 15 6 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.12 0.03 -0.15 16 6 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.25 -0.06 0.35 17 6 -0.01 -0.00 -0.01 0.00 0.00 0.01 -0.18 0.15 -0.26 18 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.14 0.06 0.17 19 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.23 0.03 -0.29 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.13 -0.20 0.19 21 6 0.03 0.02 -0.09 -0.02 -0.02 0.05 -0.02 -0.01 0.05 22 6 -0.02 -0.03 0.08 0.02 0.01 -0.06 0.01 0.01 -0.03 23 6 -0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.01 0.02 -0.05 -0.01 -0.09 0.06 -0.00 0.01 0.02 25 6 -0.01 0.02 0.02 -0.02 0.36 -0.17 0.00 0.00 -0.01 26 6 -0.00 0.00 0.00 -0.00 -0.19 0.17 -0.00 -0.00 0.00 27 6 0.00 -0.00 -0.01 -0.06 0.27 0.04 -0.00 0.00 0.00 28 6 -0.00 -0.01 0.03 0.04 -0.33 0.10 0.00 -0.00 0.00 29 6 0.00 0.01 -0.03 0.00 0.16 -0.15 -0.00 0.00 -0.00 30 6 0.00 -0.02 -0.00 0.04 -0.24 -0.02 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 0.00 -0.54 -0.19 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.02 -0.34 -0.44 -0.00 0.00 0.00 0.00 0.01 0.01 34 1 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.30 -0.05 -0.43 35 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.26 0.05 36 1 -0.04 0.01 0.11 0.02 -0.01 -0.07 0.02 0.01 -0.11 37 1 0.01 -0.02 -0.03 -0.01 0.07 0.05 -0.00 0.01 0.02 38 1 -0.00 -0.00 0.02 0.09 -0.13 -0.34 0.00 -0.00 -0.01 39 1 -0.01 0.03 0.02 0.10 -0.18 -0.33 0.00 -0.00 -0.01 40 1 -0.01 0.00 0.06 -0.07 0.12 0.23 -0.00 0.00 0.00 41 1 -0.02 0.03 0.04 -0.06 0.08 0.25 -0.00 0.00 0.00 42 1 0.01 -0.02 0.07 0.00 0.00 -0.00 -0.04 0.02 -0.02 43 1 -0.02 0.05 0.11 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1680.5963 2363.4152 3124.3196 Red. masses -- 5.9841 12.6797 1.0651 Frc consts -- 9.9581 41.7291 6.1257 IR Inten -- 35.0143 200.0603 8.6382 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.01 -0.02 0.15 -0.20 -0.53 0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.01 0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 -0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.01 0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.07 0.02 0.31 -0.00 0.00 0.01 -0.00 0.00 -0.00 27 6 0.08 -0.16 -0.23 0.00 -0.01 -0.01 -0.00 0.00 -0.00 28 6 -0.05 0.06 0.17 0.03 -0.04 -0.11 0.00 -0.00 -0.00 29 6 0.07 -0.03 -0.29 0.00 0.00 -0.01 0.00 -0.00 -0.00 30 6 -0.08 0.17 0.24 -0.00 0.00 0.01 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.01 -0.20 0.28 0.73 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 0.05 0.13 -0.37 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.08 0.32 0.13 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.04 -0.14 0.33 0.00 -0.01 0.00 -0.00 0.00 0.00 41 1 0.09 -0.33 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 -0.40 -0.07 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.47 0.57 -0.53 112 113 114 A A A Frequencies -- 3167.2783 3219.3497 3227.6433 Red. masses -- 1.0884 1.1029 1.0889 Frc consts -- 6.4332 6.7350 6.6836 IR Inten -- 221.1678 0.9698 5.4753 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.05 0.04 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.07 -0.01 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.03 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.59 -0.47 0.65 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.17 0.81 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.34 0.42 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.09 0.01 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 42 1 -0.00 -0.00 -0.00 0.25 0.86 0.16 0.00 0.00 0.00 43 1 0.00 0.00 -0.00 -0.21 0.25 -0.23 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3232.6535 3243.2393 3247.4091 Red. masses -- 1.0899 1.0962 1.0957 Frc consts -- 6.7103 6.7935 6.8081 IR Inten -- 1.2191 8.0556 3.4047 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.01 0.00 -0.01 0.05 0.01 0.00 -0.01 -0.00 27 6 -0.00 -0.00 0.00 0.00 0.05 -0.06 -0.00 -0.01 0.01 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.01 -0.07 -0.01 -0.00 0.01 0.00 -0.01 0.04 0.01 30 6 0.00 0.03 -0.03 0.00 0.01 -0.01 0.00 0.05 -0.06 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 -0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 37 1 0.00 0.01 -0.00 0.01 0.04 -0.02 -0.00 -0.01 0.00 38 1 0.02 -0.09 -0.01 0.11 -0.52 -0.06 -0.02 0.08 0.01 39 1 0.00 0.04 -0.05 -0.04 -0.52 0.64 0.01 0.08 -0.10 40 1 -0.17 0.83 0.11 0.01 -0.07 -0.01 0.10 -0.48 -0.07 41 1 -0.03 -0.32 0.39 -0.01 -0.08 0.10 -0.05 -0.53 0.66 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 118 119 120 A A A Frequencies -- 3247.6451 3250.9897 3287.4454 Red. masses -- 1.0914 1.0880 1.0976 Frc consts -- 6.7819 6.7749 6.9888 IR Inten -- 4.9927 18.3469 5.4703 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.08 12 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.09 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.08 -0.01 0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.12 -0.47 0.87 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.04 34 1 0.02 0.99 0.01 0.00 0.03 0.00 -0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.03 -0.00 0.00 0.99 0.11 -0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.00 -0.03 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3292.3017 3311.5370 3824.3677 Red. masses -- 1.0934 1.1002 1.0663 Frc consts -- 6.9826 7.1088 9.1884 IR Inten -- 31.3353 1.6979 56.4349 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.98 0.19 0.07 6 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.04 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.01 -0.04 0.07 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.10 0.87 -0.48 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.14 0.80 -0.57 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.07 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5313.47217******************** X -0.19903 -0.59577 0.77810 Y 0.01174 0.79248 0.60978 Z 0.97992 -0.13050 0.15074 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01630 0.00278 0.00264 Rotational constants (GHZ): 0.33965 0.05785 0.05502 Zero-point vibrational energy 801673.9 (Joules/Mol) 191.60465 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 13.37 17.70 40.21 43.68 60.75 (Kelvin) 67.31 86.18 111.82 129.93 147.50 184.51 199.46 229.33 235.05 257.17 274.19 323.19 354.44 398.45 410.80 421.71 448.11 496.00 518.20 542.65 572.87 582.26 590.81 627.22 635.18 666.89 700.50 734.67 768.60 772.60 801.54 812.43 820.20 835.31 839.49 858.49 898.87 937.66 951.37 968.09 972.32 1003.86 1004.54 1049.35 1069.30 1118.49 1131.02 1150.28 1155.17 1216.99 1222.77 1235.16 1243.23 1254.15 1256.50 1289.08 1299.14 1308.45 1351.58 1368.18 1407.04 1412.52 1440.78 1445.81 1484.57 1492.43 1495.54 1515.98 1584.63 1663.87 1692.04 1697.67 1714.41 1749.36 1753.31 1787.54 1790.59 1796.84 1805.59 1837.37 1859.89 1878.80 1910.67 1918.35 1931.66 1957.30 1969.74 1984.98 1998.99 2005.21 2053.35 2065.12 2106.98 2108.41 2123.03 2151.01 2162.45 2246.90 2265.72 2272.23 2281.06 2342.73 2369.67 2418.00 3400.43 4495.20 4557.01 4631.93 4643.86 4651.07 4666.30 4672.30 4672.64 4677.45 4729.90 4736.89 4764.56 5502.41 Zero-point correction= 0.305341 (Hartree/Particle) Thermal correction to Energy= 0.330363 Thermal correction to Enthalpy= 0.331307 Thermal correction to Gibbs Free Energy= 0.245745 Sum of electronic and zero-point Energies= -1753.281482 Sum of electronic and thermal Energies= -1753.256460 Sum of electronic and thermal Enthalpies= -1753.255516 Sum of electronic and thermal Free Energies= -1753.341078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.306 95.515 180.081 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.940 Vibrational 205.528 89.554 99.138 Vibration 1 0.593 1.987 8.156 Vibration 2 0.593 1.987 7.599 Vibration 3 0.593 1.984 5.970 Vibration 4 0.594 1.984 5.806 Vibration 5 0.595 1.980 5.152 Vibration 6 0.595 1.979 4.949 Vibration 7 0.597 1.973 4.461 Vibration 8 0.599 1.964 3.948 Vibration 9 0.602 1.956 3.653 Vibration 10 0.605 1.947 3.406 Vibration 11 0.611 1.925 2.972 Vibration 12 0.614 1.915 2.823 Vibration 13 0.621 1.892 2.557 Vibration 14 0.623 1.887 2.510 Vibration 15 0.629 1.868 2.342 Vibration 16 0.634 1.853 2.222 Vibration 17 0.649 1.804 1.921 Vibration 18 0.661 1.769 1.757 Vibration 19 0.678 1.716 1.553 Vibration 20 0.683 1.701 1.500 Vibration 21 0.688 1.687 1.456 Vibration 22 0.700 1.652 1.355 Vibration 23 0.723 1.586 1.190 Vibration 24 0.735 1.554 1.121 Vibration 25 0.748 1.519 1.051 Vibration 26 0.764 1.474 0.969 Vibration 27 0.770 1.460 0.946 Vibration 28 0.775 1.447 0.924 Vibration 29 0.796 1.392 0.839 Vibration 30 0.801 1.380 0.822 Vibration 31 0.821 1.331 0.756 Vibration 32 0.843 1.279 0.692 Vibration 33 0.866 1.226 0.632 Vibration 34 0.889 1.174 0.578 Vibration 35 0.892 1.168 0.572 Vibration 36 0.913 1.124 0.530 Vibration 37 0.920 1.108 0.515 Vibration 38 0.926 1.096 0.504 Vibration 39 0.937 1.073 0.484 Vibration 40 0.940 1.067 0.479 Vibration 41 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.923281-113 -113.034666 -260.271937 Total V=0 0.258539D+28 27.412527 63.119676 Vib (Bot) 0.102983-128 -128.987237 -297.004088 Vib (Bot) 1 0.222930D+02 1.348168 3.104273 Vib (Bot) 2 0.168392D+02 1.226321 2.823708 Vib (Bot) 3 0.740890D+01 0.869754 2.002683 Vib (Bot) 4 0.682016D+01 0.833795 1.919883 Vib (Bot) 5 0.489967D+01 0.690167 1.589168 Vib (Bot) 6 0.442032D+01 0.645453 1.486211 Vib (Bot) 7 0.344777D+01 0.537538 1.237726 Vib (Bot) 8 0.265083D+01 0.423382 0.974873 Vib (Bot) 9 0.227663D+01 0.357292 0.822694 Vib (Bot) 10 0.200091D+01 0.301229 0.693604 Vib (Bot) 11 0.159036D+01 0.201496 0.463961 Vib (Bot) 12 0.146724D+01 0.166503 0.383386 Vib (Bot) 13 0.126857D+01 0.103316 0.237894 Vib (Bot) 14 0.123621D+01 0.092093 0.212052 Vib (Bot) 15 0.112419D+01 0.050839 0.117062 Vib (Bot) 16 0.105001D+01 0.021193 0.048798 Vib (Bot) 17 0.878857D+00 -0.056082 -0.129134 Vib (Bot) 18 0.793615D+00 -0.100390 -0.231157 Vib (Bot) 19 0.695358D+00 -0.157792 -0.363329 Vib (Bot) 20 0.671405D+00 -0.173016 -0.398383 Vib (Bot) 21 0.651336D+00 -0.186195 -0.428729 Vib (Bot) 22 0.606620D+00 -0.217083 -0.499853 Vib (Bot) 23 0.537010D+00 -0.270018 -0.621739 Vib (Bot) 24 0.508851D+00 -0.293409 -0.675600 Vib (Bot) 25 0.480331D+00 -0.318460 -0.733281 Vib (Bot) 26 0.448244D+00 -0.348486 -0.802418 Vib (Bot) 27 0.438906D+00 -0.357628 -0.823470 Vib (Bot) 28 0.430645D+00 -0.365881 -0.842472 Vib (Bot) 29 0.397827D+00 -0.400306 -0.921738 Vib (Bot) 30 0.391117D+00 -0.407693 -0.938748 Vib (Bot) 31 0.365887D+00 -0.436652 -1.005429 Vib (Bot) 32 0.341480D+00 -0.466635 -1.074466 Vib (Bot) 33 0.318824D+00 -0.496449 -1.143117 Vib (Bot) 34 0.298205D+00 -0.525485 -1.209974 Vib (Bot) 35 0.295888D+00 -0.528872 -1.217773 Vib (Bot) 36 0.279776D+00 -0.553190 -1.273767 Vib (Bot) 37 0.273991D+00 -0.562263 -1.294659 Vib (Bot) 38 0.269957D+00 -0.568705 -1.309491 Vib (Bot) 39 0.262319D+00 -0.581171 -1.338195 Vib (Bot) 40 0.260255D+00 -0.584601 -1.346095 Vib (Bot) 41 0.251102D+00 -0.600149 -1.381895 Vib (V=0) 0.288374D+12 11.459956 26.387525 Vib (V=0) 1 0.227986D+02 1.357908 3.126699 Vib (V=0) 2 0.173466D+02 1.239214 2.853397 Vib (V=0) 3 0.792576D+01 0.899041 2.070118 Vib (V=0) 4 0.733847D+01 0.865605 1.993130 Vib (V=0) 5 0.542512D+01 0.734409 1.691039 Vib (V=0) 6 0.494850D+01 0.694474 1.599085 Vib (V=0) 7 0.398383D+01 0.600301 1.382244 Vib (V=0) 8 0.319757D+01 0.504821 1.162393 Vib (V=0) 9 0.283088D+01 0.451922 1.040589 Vib (V=0) 10 0.256244D+01 0.408654 0.940960 Vib (V=0) 11 0.216711D+01 0.335881 0.773393 Vib (V=0) 12 0.205010D+01 0.311775 0.717888 Vib (V=0) 13 0.186355D+01 0.270342 0.622486 Vib (V=0) 14 0.183350D+01 0.263281 0.606226 Vib (V=0) 15 0.173037D+01 0.238138 0.548333 Vib (V=0) 16 0.166298D+01 0.220886 0.508610 Vib (V=0) 17 0.151113D+01 0.179303 0.412859 Vib (V=0) 18 0.143799D+01 0.157756 0.363246 Vib (V=0) 19 0.135646D+01 0.132407 0.304878 Vib (V=0) 20 0.133713D+01 0.126173 0.290525 Vib (V=0) 21 0.132112D+01 0.120942 0.278480 Vib (V=0) 22 0.128612D+01 0.109282 0.251631 Vib (V=0) 23 0.123374D+01 0.091225 0.210053 Vib (V=0) 24 0.121339D+01 0.084001 0.193420 Vib (V=0) 25 0.119334D+01 0.076763 0.176754 Vib (V=0) 26 0.117151D+01 0.068745 0.158291 Vib (V=0) 27 0.116531D+01 0.066442 0.152988 Vib (V=0) 28 0.115989D+01 0.064417 0.148325 Vib (V=0) 29 0.113896D+01 0.056507 0.130113 Vib (V=0) 30 0.113480D+01 0.054920 0.126458 Vib (V=0) 31 0.111958D+01 0.049053 0.112949 Vib (V=0) 32 0.110548D+01 0.043552 0.100282 Vib (V=0) 33 0.109300D+01 0.038620 0.088926 Vib (V=0) 34 0.108217D+01 0.034297 0.078972 Vib (V=0) 35 0.108099D+01 0.033822 0.077878 Vib (V=0) 36 0.107295D+01 0.030580 0.070414 Vib (V=0) 37 0.107015D+01 0.029445 0.067799 Vib (V=0) 38 0.106822D+01 0.028662 0.065996 Vib (V=0) 39 0.106463D+01 0.027200 0.062631 Vib (V=0) 40 0.106368D+01 0.026810 0.061732 Vib (V=0) 41 0.105951D+01 0.025105 0.057807 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.263978D+08 7.421568 17.088793 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000398 -0.000000065 -0.000000205 2 9 -0.000000593 0.000000180 0.000000234 3 9 -0.000000561 0.000000285 0.000000128 4 8 0.000000028 0.000000235 -0.000000201 5 1 0.000000036 0.000000102 -0.000000110 6 7 -0.000000405 0.000000814 -0.000000410 7 7 -0.000000561 0.000000726 -0.000000238 8 7 -0.000000324 0.000000628 -0.000000308 9 7 0.000000193 -0.000000167 0.000000039 10 7 0.000000784 -0.000001063 0.000000389 11 6 -0.000000594 0.000000824 -0.000000302 12 6 -0.000000236 0.000000680 -0.000000416 13 6 -0.000000215 0.000000474 -0.000000257 14 6 -0.000000146 0.000000232 -0.000000114 15 6 -0.000000378 0.000000235 0.000000046 16 6 -0.000000385 0.000000201 0.000000075 17 6 -0.000000581 0.000000204 0.000000220 18 6 -0.000000764 0.000000226 0.000000342 19 6 -0.000000771 0.000000153 0.000000300 20 6 -0.000000589 0.000000259 0.000000150 21 6 -0.000000073 0.000000094 -0.000000028 22 6 0.000000142 -0.000000080 -0.000000047 23 6 0.000000555 -0.000000264 -0.000000128 24 6 0.000000412 -0.000000338 -0.000000002 25 6 0.000000499 -0.000000471 0.000000073 26 6 0.000000732 -0.000000585 0.000000031 27 6 0.000000802 -0.000000689 0.000000092 28 6 0.000000641 -0.000000773 0.000000262 29 6 0.000000408 -0.000000704 0.000000332 30 6 0.000000333 -0.000000505 0.000000228 31 6 0.000000744 -0.000000966 0.000000241 32 1 -0.000000768 0.000000929 -0.000000275 33 1 -0.000000053 0.000000621 -0.000000477 34 1 -0.000000240 0.000000199 -0.000000010 35 1 -0.000000922 0.000000169 0.000000447 36 1 -0.000000208 0.000000079 0.000000073 37 1 0.000000736 -0.000000343 -0.000000186 38 1 0.000000867 -0.000000543 -0.000000110 39 1 0.000000998 -0.000000810 0.000000026 40 1 0.000000286 -0.000000725 0.000000403 41 1 0.000000154 -0.000000447 0.000000264 42 1 -0.000000329 0.000000497 -0.000000197 43 1 -0.000000049 0.000000492 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001063 RMS 0.000000451 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000066 RMS 0.000000008 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00028 0.00249 0.00435 0.00577 0.00632 Eigenvalues --- 0.00832 0.01117 0.01266 0.01506 0.01538 Eigenvalues --- 0.01620 0.01672 0.01728 0.01832 0.01842 Eigenvalues --- 0.02016 0.02080 0.02275 0.02331 0.02335 Eigenvalues --- 0.02428 0.02550 0.02611 0.02659 0.02739 Eigenvalues --- 0.02753 0.02837 0.03083 0.03312 0.03530 Eigenvalues --- 0.03735 0.04259 0.04314 0.04733 0.05483 Eigenvalues --- 0.05673 0.05819 0.06355 0.06557 0.07284 Eigenvalues --- 0.07394 0.07961 0.08147 0.09924 0.10476 Eigenvalues --- 0.10824 0.11020 0.11414 0.11485 0.11825 Eigenvalues --- 0.11837 0.11952 0.12030 0.12123 0.12823 Eigenvalues --- 0.13695 0.14592 0.15412 0.15431 0.16288 Eigenvalues --- 0.17281 0.17667 0.17772 0.18082 0.19003 Eigenvalues --- 0.19343 0.19587 0.20068 0.20896 0.21685 Eigenvalues --- 0.21826 0.22879 0.23724 0.24694 0.26048 Eigenvalues --- 0.27091 0.27281 0.28534 0.28986 0.29847 Eigenvalues --- 0.31331 0.31739 0.32136 0.34716 0.34916 Eigenvalues --- 0.35254 0.35514 0.35928 0.36596 0.36837 Eigenvalues --- 0.36860 0.36927 0.37080 0.37333 0.37386 Eigenvalues --- 0.37472 0.37874 0.38065 0.38466 0.38596 Eigenvalues --- 0.38953 0.39972 0.40866 0.41958 0.43326 Eigenvalues --- 0.43445 0.43583 0.44627 0.46220 0.46669 Eigenvalues --- 0.47427 0.47662 0.48138 0.48942 0.51417 Eigenvalues --- 0.52379 0.52640 0.53049 0.53389 0.53572 Eigenvalues --- 0.57991 0.62674 1.26109 Angle between quadratic step and forces= 86.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36026 -0.00000 0.00000 -0.00000 -0.00000 3.36026 R2 3.19022 0.00000 0.00000 0.00000 0.00000 3.19022 R3 2.54815 -0.00000 0.00000 -0.00000 -0.00000 2.54815 R4 2.59229 0.00000 0.00000 -0.00000 -0.00000 2.59229 R5 1.82725 0.00000 0.00000 0.00000 0.00000 1.82725 R6 2.66714 -0.00000 0.00000 -0.00000 -0.00000 2.66714 R7 2.56903 -0.00000 0.00000 -0.00000 -0.00000 2.56903 R8 2.49446 -0.00000 0.00000 -0.00000 -0.00000 2.49446 R9 2.55396 -0.00000 0.00000 0.00000 0.00000 2.55396 R10 2.49478 0.00000 0.00000 0.00000 0.00000 2.49478 R11 2.54482 0.00000 0.00000 0.00000 0.00000 2.54482 R12 2.71851 -0.00000 0.00000 0.00000 0.00000 2.71851 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.53129 0.00000 0.00000 0.00000 0.00000 2.53129 R15 2.19747 0.00000 0.00000 0.00000 0.00000 2.19747 R16 2.04359 -0.00000 0.00000 -0.00000 -0.00000 2.04359 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92698 -0.00000 0.00000 -0.00000 -0.00000 2.92698 R19 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95376 -0.00000 0.00000 0.00000 0.00000 2.95376 R22 2.78763 0.00000 0.00000 0.00000 0.00000 2.78763 R23 2.64032 -0.00000 0.00000 0.00000 0.00000 2.64032 R24 2.63684 -0.00000 0.00000 -0.00000 -0.00000 2.63684 R25 2.62436 -0.00000 0.00000 -0.00000 -0.00000 2.62436 R26 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R27 2.64345 -0.00000 0.00000 0.00000 0.00000 2.64345 R28 2.61070 -0.00000 0.00000 -0.00000 -0.00000 2.61070 R29 2.06004 -0.00000 0.00000 -0.00000 -0.00000 2.06004 R30 2.58507 -0.00000 0.00000 -0.00000 -0.00000 2.58507 R31 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R32 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R33 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R34 2.04501 0.00000 0.00000 0.00000 0.00000 2.04501 R35 2.77691 0.00000 0.00000 -0.00000 -0.00000 2.77691 R36 2.64939 0.00000 0.00000 -0.00000 -0.00000 2.64939 R37 2.65089 0.00000 0.00000 -0.00000 -0.00000 2.65089 R38 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R39 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R40 2.64911 -0.00000 0.00000 -0.00000 -0.00000 2.64911 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.65033 -0.00000 0.00000 -0.00000 -0.00000 2.65033 R43 2.70204 -0.00000 0.00000 -0.00000 -0.00000 2.70204 R44 2.61881 -0.00000 0.00000 0.00000 0.00000 2.61881 R45 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05045 R46 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 A1 1.55103 0.00000 0.00000 0.00000 0.00000 1.55103 A2 1.90083 0.00000 0.00000 0.00000 0.00000 1.90083 A3 1.78705 -0.00000 0.00000 -0.00000 -0.00000 1.78705 A4 1.78447 -0.00000 0.00000 -0.00000 -0.00000 1.78447 A5 1.91671 0.00000 0.00000 0.00000 0.00000 1.91671 A6 2.10902 -0.00000 0.00000 -0.00000 -0.00000 2.10902 A7 2.24911 -0.00000 0.00000 -0.00000 -0.00000 2.24911 A8 1.95611 -0.00000 0.00000 -0.00000 -0.00000 1.95611 A9 2.01136 0.00000 0.00000 0.00000 0.00000 2.01136 A10 2.15077 -0.00000 0.00000 0.00000 0.00000 2.15077 A11 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A12 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A13 2.21936 -0.00000 0.00000 -0.00000 -0.00000 2.21936 A14 2.13876 0.00000 0.00000 0.00000 0.00000 2.13876 A15 1.93081 -0.00000 0.00000 -0.00000 -0.00000 1.93081 A16 1.88049 0.00000 0.00000 0.00000 0.00000 1.88049 A17 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A18 1.92854 -0.00000 0.00000 -0.00000 -0.00000 1.92854 A19 1.88931 0.00000 0.00000 0.00000 0.00000 1.88931 A20 1.91747 -0.00000 0.00000 0.00000 0.00000 1.91747 A21 1.82851 0.00000 0.00000 0.00000 0.00000 1.82851 A22 1.95349 -0.00000 0.00000 0.00000 0.00000 1.95349 A23 1.96026 -0.00000 0.00000 0.00000 0.00000 1.96026 A24 1.90570 -0.00000 0.00000 0.00000 0.00000 1.90570 A25 1.94711 0.00000 0.00000 0.00000 0.00000 1.94711 A26 1.86949 -0.00000 0.00000 -0.00000 -0.00000 1.86949 A27 2.08515 -0.00000 0.00000 0.00000 0.00000 2.08515 A28 2.12375 0.00000 0.00000 -0.00000 -0.00000 2.12375 A29 2.06941 0.00000 0.00000 0.00000 0.00000 2.06941 A30 2.07560 -0.00000 0.00000 0.00000 0.00000 2.07560 A31 2.13280 0.00000 0.00000 -0.00000 -0.00000 2.13280 A32 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 A33 2.06716 0.00000 0.00000 0.00000 0.00000 2.06716 A34 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A35 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A36 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 A37 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A38 2.14658 0.00000 0.00000 0.00000 0.00000 2.14658 A39 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A40 2.05565 0.00000 0.00000 0.00000 0.00000 2.05565 A41 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A42 2.12842 -0.00000 0.00000 -0.00000 -0.00000 2.12842 A43 2.22259 -0.00000 0.00000 -0.00000 -0.00000 2.22259 A44 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 A45 2.01299 -0.00000 0.00000 -0.00000 -0.00000 2.01299 A46 1.96756 0.00000 0.00000 0.00000 0.00000 1.96756 A47 2.19511 0.00000 0.00000 0.00000 0.00000 2.19511 A48 2.11912 -0.00000 0.00000 -0.00000 -0.00000 2.11912 A49 1.95000 -0.00000 0.00000 -0.00000 -0.00000 1.95000 A50 2.10202 0.00000 0.00000 0.00000 0.00000 2.10202 A51 2.23105 0.00000 0.00000 -0.00000 -0.00000 2.23104 A52 2.00000 0.00000 0.00000 0.00000 0.00000 2.00000 A53 2.09664 -0.00000 0.00000 0.00000 0.00000 2.09664 A54 2.18645 0.00000 0.00000 -0.00000 -0.00000 2.18645 A55 2.12165 0.00000 0.00000 -0.00000 -0.00000 2.12165 A56 2.07935 0.00000 0.00000 0.00000 0.00000 2.07935 A57 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A58 2.10434 -0.00000 0.00000 -0.00000 -0.00000 2.10434 A59 2.10718 -0.00000 0.00000 -0.00000 -0.00000 2.10718 A60 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 A61 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A62 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A63 2.09325 0.00000 0.00000 0.00000 0.00000 2.09325 A64 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A65 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A66 2.09284 -0.00000 0.00000 -0.00000 -0.00000 2.09284 A67 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A68 2.09291 0.00000 0.00000 0.00000 0.00000 2.09291 A69 2.10282 -0.00000 0.00000 -0.00000 -0.00000 2.10282 A70 2.10506 -0.00000 0.00000 -0.00000 -0.00000 2.10506 A71 2.07833 -0.00000 0.00000 0.00000 0.00000 2.07833 A72 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A73 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 -0.00726 -0.00000 0.00000 -0.00000 -0.00000 -0.00726 D2 3.07784 -0.00000 0.00000 -0.00000 -0.00000 3.07784 D3 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D4 3.12662 -0.00000 0.00000 -0.00000 -0.00000 3.12662 D5 -2.87952 0.00000 0.00000 -0.00000 -0.00000 -2.87952 D6 -0.81658 0.00000 0.00000 -0.00000 -0.00000 -0.81658 D7 1.28720 -0.00000 0.00000 -0.00000 -0.00000 1.28720 D8 0.00370 -0.00000 0.00000 -0.00000 -0.00000 0.00370 D9 3.13641 0.00000 0.00000 -0.00000 -0.00000 3.13641 D10 -0.01131 0.00000 0.00000 0.00000 0.00000 -0.01131 D11 3.12981 0.00000 0.00000 -0.00000 -0.00000 3.12981 D12 -0.01206 -0.00000 0.00000 -0.00000 -0.00000 -0.01206 D13 -3.02690 0.00000 0.00000 0.00000 0.00000 -3.02690 D14 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D15 -3.12772 0.00000 0.00000 0.00000 0.00000 -3.12772 D16 0.01550 0.00000 0.00000 0.00000 0.00000 0.01550 D17 -3.12565 0.00000 0.00000 0.00000 0.00000 -3.12565 D18 3.01723 -0.00000 0.00000 -0.00000 -0.00000 3.01723 D19 -0.12391 -0.00000 0.00000 -0.00000 -0.00000 -0.12391 D20 1.75012 -0.00000 0.00000 0.00000 0.00000 1.75012 D21 -0.35969 0.00000 0.00000 0.00000 0.00000 -0.35969 D22 -2.44819 -0.00000 0.00000 0.00000 0.00000 -2.44819 D23 -1.23814 -0.00000 0.00000 0.00000 0.00000 -1.23814 D24 2.93524 0.00000 0.00000 0.00000 0.00000 2.93524 D25 0.84674 -0.00000 0.00000 0.00000 0.00000 0.84674 D26 0.01244 -0.00000 0.00000 0.00000 0.00000 0.01244 D27 -3.07544 -0.00000 0.00000 0.00000 0.00000 -3.07544 D28 -0.01246 0.00000 0.00000 -0.00000 -0.00000 -0.01246 D29 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D30 1.20773 -0.00000 0.00000 0.00000 0.00000 1.20773 D31 -0.88738 -0.00000 0.00000 0.00000 0.00000 -0.88738 D32 -2.95035 -0.00000 0.00000 0.00000 0.00000 -2.95035 D33 -2.99444 -0.00000 0.00000 0.00000 0.00000 -2.99444 D34 1.19364 0.00000 0.00000 0.00000 0.00000 1.19364 D35 -0.86933 0.00000 0.00000 0.00000 0.00000 -0.86933 D36 -0.89401 -0.00000 0.00000 0.00000 0.00000 -0.89401 D37 -2.98913 0.00000 0.00000 0.00000 0.00000 -2.98913 D38 1.23109 0.00000 0.00000 0.00000 0.00000 1.23109 D39 -0.08429 0.00000 0.00000 0.00000 0.00000 -0.08429 D40 -3.11844 0.00000 0.00000 0.00000 0.00000 -3.11844 D41 1.93211 0.00000 0.00000 0.00000 0.00000 1.93211 D42 -1.10205 0.00000 0.00000 0.00000 0.00000 -1.10205 D43 -2.24009 0.00000 0.00000 0.00000 0.00000 -2.24009 D44 1.00894 0.00000 0.00000 0.00000 0.00000 1.00894 D45 0.13404 0.00000 0.00000 0.00000 0.00000 0.13404 D46 -3.00955 0.00000 0.00000 0.00000 0.00000 -3.00955 D47 -1.91297 -0.00000 0.00000 -0.00000 -0.00000 -1.91297 D48 1.22663 0.00000 0.00000 0.00000 0.00000 1.22663 D49 2.28567 -0.00000 0.00000 -0.00000 -0.00000 2.28567 D50 -0.85792 0.00000 0.00000 0.00000 0.00000 -0.85792 D51 -3.06400 -0.00000 0.00000 -0.00000 -0.00000 -3.06400 D52 0.00990 0.00000 0.00000 -0.00000 -0.00000 0.00990 D53 -0.02649 -0.00000 0.00000 0.00000 0.00000 -0.02649 D54 3.04741 0.00000 0.00000 0.00000 0.00000 3.04741 D55 0.02297 0.00000 0.00000 0.00000 0.00000 0.02297 D56 3.11062 -0.00000 0.00000 0.00000 0.00000 3.11062 D57 -3.01212 0.00000 0.00000 0.00000 0.00000 -3.01212 D58 0.07553 -0.00000 0.00000 -0.00000 -0.00000 0.07553 D59 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D60 -0.05393 0.00000 0.00000 -0.00000 -0.00000 -0.05393 D61 0.06111 0.00000 0.00000 0.00000 0.00000 0.06111 D62 -3.13018 0.00000 0.00000 -0.00000 -0.00000 -3.13018 D63 -3.10520 -0.00000 0.00000 -0.00000 -0.00000 -3.10520 D64 0.08696 0.00000 0.00000 0.00000 0.00000 0.08696 D65 0.08676 -0.00000 0.00000 0.00000 0.00000 0.08676 D66 -3.00426 0.00000 0.00000 0.00000 0.00000 -3.00426 D67 -0.03786 -0.00000 0.00000 -0.00000 -0.00000 -0.03786 D68 3.05071 -0.00000 0.00000 -0.00000 -0.00000 3.05071 D69 3.04351 -0.00000 0.00000 -0.00000 -0.00000 3.04351 D70 -0.04286 0.00000 0.00000 0.00000 0.00000 -0.04286 D71 0.06879 0.00000 0.00000 0.00000 0.00000 0.06879 D72 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D73 -3.07084 0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.00968 0.00000 0.00000 0.00000 0.00000 0.00968 D75 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D76 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D77 -3.11811 0.00000 0.00000 0.00000 0.00000 -3.11811 D78 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D79 -2.99517 0.00000 0.00000 0.00001 0.00001 -2.99516 D80 0.14410 0.00000 0.00000 0.00001 0.00001 0.14410 D81 0.16158 0.00000 0.00000 0.00001 0.00001 0.16159 D82 -2.98234 0.00000 0.00000 0.00001 0.00001 -2.98233 D83 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D84 0.01441 0.00000 0.00000 0.00000 0.00000 0.01441 D85 0.00471 -0.00000 0.00000 0.00000 0.00000 0.00471 D86 -3.12485 0.00000 0.00000 0.00000 0.00000 -3.12485 D87 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D88 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D89 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D90 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13911 D91 -0.00181 0.00000 0.00000 -0.00000 -0.00000 -0.00181 D92 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D93 3.12799 -0.00000 0.00000 -0.00000 -0.00000 3.12799 D94 -0.00947 -0.00000 0.00000 -0.00000 -0.00000 -0.00947 D95 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D96 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D97 3.13602 -0.00000 0.00000 -0.00000 -0.00000 3.13602 D98 -0.00367 -0.00000 0.00000 -0.00000 -0.00000 -0.00367 D99 0.00179 -0.00000 0.00000 0.00000 0.00000 0.00179 D100 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D101 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D102 -0.00168 -0.00000 0.00000 -0.00000 -0.00000 -0.00168 D103 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D104 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D105 -3.13887 0.00000 0.00000 0.00000 0.00000 -3.13887 D106 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.303614D-14 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7782 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6882 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3484 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3718 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9669 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4114 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.32 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3202 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3467 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4386 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3414 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3395 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1629 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5489 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0877 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0926 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5631 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4752 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3972 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3954 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3888 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3989 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3815 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0901 -DE/DX = 0.0 ! ! R30 R(19,20) 1.368 -DE/DX = 0.0 ! ! R31 R(21,22) 1.383 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0847 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4026 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0822 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4695 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4028 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3867 -DE/DX = 0.0 ! ! R39 R(26,38) 1.085 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0849 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4025 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3858 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0851 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0846 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8675 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.9098 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3906 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2428 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.8195 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.8378 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.8642 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0768 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2426 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2301 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5253 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2978 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1602 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5421 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6274 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.744 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8609 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4974 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.2493 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8627 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.766 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.9267 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.3146 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.1888 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.5612 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.1139 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4703 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.6822 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.5685 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.9234 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2006 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.7651 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4394 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.8128 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.6868 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.499 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.4433 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.9902 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.1261 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.7798 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.1981 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.9497 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.3451 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3188 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.336 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7326 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7703 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.4169 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7267 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.4371 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8295 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.5918 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1286 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2744 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5616 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1381 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3002 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5697 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7327 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6941 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6352 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4299 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9345 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2809 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8083 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9107 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6023 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9147 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.483 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6112 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0795 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3093 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9851 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9896 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4157 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.3472 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0169 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.1421 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.9842 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.7868 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.7513 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2122 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7032 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6479 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.325 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.6908 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.4283 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2955 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.205 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.8881 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.0863 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.8748 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.0996 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.2743 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.6088 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.2709 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.94 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1769 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.5147 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7128 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.2097 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.7138 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9338 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.198 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.843 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -169.0425 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.5685 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.3905 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.8091 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2233 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.2643 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.5362 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8292 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.6737 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.7018 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.1427 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.3477 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8078 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.6797 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.4346 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.6049 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.2808 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 130.959 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -49.1552 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.5542 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.5672 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.5179 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.6035 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.3163 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.2255 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.5819 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.3273 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7576 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0897 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.5015 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.3458 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.9149 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.9827 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.9708 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.1316 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1695 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.7928 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.3806 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.4554 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.9413 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.5575 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9464 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.5548 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3908 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5644 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.6543 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5193 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -171.6103 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 8.2566 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 9.2585 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -170.8746 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8636 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.8259 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.2698 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.0408 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.879 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0119 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.2511 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.858 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.1038 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8672 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.2206 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.5428 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.084 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9747 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.6807 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.2101 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.1025 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9867 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9931 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.096 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0666 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9562 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8438 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0458 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.458502D+01 0.116540D+02 0.388734D+02 x 0.123642D+00 0.314268D+00 0.104828D+01 y -0.375236D+01 -0.953755D+01 -0.318138D+02 z 0.263191D+01 0.668964D+01 0.223142D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.601110D+03 0.890754D+02 0.991097D+02 aniso 0.923920D+03 0.136911D+03 0.152334D+03 xx 0.208529D+03 0.309008D+02 0.343818D+02 yx -0.550895D+02 -0.816342D+01 -0.908303D+01 yy 0.487993D+03 0.723131D+02 0.804592D+02 zx 0.541633D+01 0.802617D+00 0.893032D+00 zy -0.264868D+03 -0.392494D+02 -0.436708D+02 zz 0.110681D+04 0.164012D+03 0.182488D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.86972957 17.85018831 0.28808478 9 -0.03005209 10.00073689 -10.07276295 9 5.64581828 18.59326586 -10.25934120 8 4.97263496 14.33341004 -3.48847847 1 3.17741697 14.03139850 -3.33097824 7 9.22965087 9.26184843 -7.65436330 7 9.18386837 13.04575745 -9.64690620 7 8.85144340 13.34687283 -7.13263841 7 3.28615677 21.99993871 -2.30783399 7 -0.69486972 34.66406913 3.16814421 6 9.40755894 10.57002309 -9.85821203 6 8.86260222 11.07665512 -5.98281017 6 8.25847901 15.78541264 -6.08755200 6 5.39324096 15.99878829 -5.52887821 6 3.87337946 15.20313310 -7.93339011 6 2.49020921 12.95422294 -7.91061898 6 1.29201517 12.17871465 -10.11293303 6 1.33638865 13.64887720 -12.30940860 6 2.77378161 15.82821546 -12.32084728 6 4.04677373 16.55404813 -10.19123912 6 4.65969343 18.61942725 -4.92467843 6 3.92559013 19.56470121 -2.60132468 6 2.99842536 20.52818776 1.78697829 6 2.78399344 22.56729586 0.10740587 6 2.04426436 25.15066146 0.80757866 6 1.82436668 25.89147268 3.34176737 6 1.11823713 28.33852847 3.95849442 6 0.62473547 30.08520451 2.02889358 6 0.84598621 29.36689251 -0.51262190 6 1.55225469 26.91629485 -1.10753582 6 -0.10286515 32.61053165 2.65687556 1 9.72538437 9.67647901 -11.66841216 1 8.59961746 10.86419595 -3.97083307 1 2.41598957 11.73547399 -6.26690362 1 0.16397086 13.07009629 -13.90132980 1 4.69338792 19.98237087 -6.45521709 1 2.65126185 20.52139135 3.80228966 1 2.22291840 24.57006015 4.85810498 1 0.95333164 28.90832121 5.92097325 1 0.46172148 30.72809253 -1.99715386 1 1.72869482 26.33711774 -3.06575421 1 8.83333257 17.20921132 -7.45407891 1 9.28456929 16.05798430 -4.31670099 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.458502D+01 0.116540D+02 0.388734D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.458502D+01 0.116540D+02 0.388734D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.601110D+03 0.890754D+02 0.991097D+02 aniso 0.923920D+03 0.136911D+03 0.152334D+03 xx 0.207602D+03 0.307634D+02 0.342289D+02 yx -0.437250D+02 -0.647938D+01 -0.720929D+01 yy 0.652582D+03 0.967026D+02 0.107596D+03 zx 0.230582D+02 0.341687D+01 0.380178D+01 zy 0.380598D+03 0.563988D+02 0.627521D+02 zz 0.943148D+03 0.139760D+03 0.155504D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPFD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\04-Apr-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1833785497,5.330482512 2,7.762776405\F,-0.085433701,7.4023162222,1.2718083186\F,2.977810388,1 0.137396825,4.8553566789\O,2.6867563118,5.9050891671,5.07683729\H,1.73 72135059,5.7317470239,5.019503518\N,4.8413548653,6.1990430946,1.554288 9815\N,4.8167802114,8.2119505202,2.5884083288\N,4.6790627956,7.2121552 3,3.4872913741\N,1.8684531534,7.7119247437,8.7797259021\N,-0.065136701 4,9.16082176,15.9844493157\C,4.9137132066,7.5524879048,1.44884873\C,4. 6845291724,6.0241190673,2.8532267658\C,4.398430964,7.4964802733,4.8692 814899\C,2.892468271,7.2981402653,5.1722792703\C,2.0483476988,8.086317 5101,4.1189946263\C,1.3003826535,7.3825150561,3.1717004141\C,0.6294373 974,8.0916366356,2.1839702525\C,0.6324720195,9.4901425451,2.1528283049 \C,1.4087627528,10.1682893455,3.0726611733\C,2.1178650676,9.4761083176 ,4.0157255084\C,2.5325370139,7.8277186048,6.5012146786\C,2.1844138029, 7.1034502843,7.6268073728\C,1.7637762448,5.489006147,9.3902910498\C,1. 641517826,6.8346953218,9.7662533707\C,1.2794099404,7.3113329267,11.108 2875317\C,1.2047585189,6.4374146726,12.2020377185\C,0.8582203835,6.909 0011607,13.459212432\C,0.582615184,8.2720004846,13.6365632073\C,0.6580 44664,9.155941687,12.5503120037\C,1.0049412824,8.6738327447,11.2982273 603\C,0.2254616472,8.7623482482,14.9313605607\H,5.0493600021,8.0671591 76,0.5074747748\H,4.5725627046,5.0862402126,3.3761263319\H,1.275538852 6,6.299605722,3.1442431584\H,-0.0146693258,9.9949147994,1.4353410382\H ,2.5386306482,8.9051489389,6.626076019\H,1.6088583949,4.6115810848,10. 0044722947\H,1.427399551,5.3819671918,12.0846805908\H,0.8032288832,6.2 310944428,14.3044513932\H,0.4437095672,10.2098164718,12.6943575414\H,1 .0660250002,9.3471270573,10.4500537997\H,4.6935533254,8.5253964093,5.0 625954719\H,4.968456306,6.8200431913,5.5105966515\\Version=ES64L-G16Re vA.03\HF=-1753.5868231\RMSD=1.155e-09\RMSF=4.509e-07\ZeroPoint=0.30534 14\Thermal=0.3303628\Dipole=0.1236425,-3.7523598,2.6319072\DipoleDeriv =0.1671599,0.2238641,-0.226934,0.0941091,-0.0856521,-0.3159036,0.07105 56,-0.8874748,1.265844,-0.6366974,-0.1148022,-1.0507991,-0.5314781,-0. 0790254,-1.4804308,-0.650488,-0.032131,-1.6928159,-0.6113272,-0.732715 9,0.3418103,-0.2804219,-0.806871,0.2538805,-0.3247333,-0.8667446,0.417 7737,-0.4688571,-0.1526087,0.2487858,-0.0409434,-0.7811635,-0.3494934, 0.1249545,-0.2921896,-0.2815762,0.1781514,0.0359971,0.0209981,0.026243 7,0.3353673,0.0920976,0.0067399,0.1192986,0.184851,-0.3853797,0.016941 9,0.0710273,-0.0738223,-0.5256105,0.0329255,0.2658054,-0.097667,-0.889 4422,-0.282671,-0.0680973,0.0777013,0.1380552,-0.5883584,-0.4197749,-0 .0880661,0.0193172,-0.0436813,-0.2896426,0.0788329,-0.0064813,0.112127 6,-0.0939524,-0.0691904,0.3033608,-0.2500909,-0.805711,-0.2522678,0.19 79448,-0.14377,0.0397492,-0.3456837,-1.0737008,0.0692411,-0.8967582,0. 7521194,-0.4275631,0.0193825,0.1574976,0.0356281,-0.4007892,-0.2219987 ,0.1028325,-0.0931773,-0.9528375,0.0458357,0.0334864,-0.0413395,0.1559 556,0.4846595,-0.1856812,0.027282,-0.1543017,0.3597082,0.1057879,0.006 812,-0.0724045,-0.2409242,0.3760109,0.4058851,-0.2482027,0.219096,0.74 23289,0.6020606,-0.2428015,-0.1505475,0.06915,0.0665067,0.1264244,-0.3 386055,0.0691706,0.9382658,0.1542556,0.4747995,-1.0184853,-0.161465,0. 8924699,-0.0601914,0.1162797,0.4354884,-0.9912577,0.0538984,-0.4971332 ,1.4421205,0.0331676,-0.0576528,0.0733859,0.1322662,-0.482377,1.249574 ,-0.228642,-0.1078701,-0.0815946,0.0092212,0.0877886,-0.1675775,-0.051 4806,-0.0259891,-0.695152,0.555819,0.4361656,0.440473,0.5857286,0.1193 731,1.6176543,0.6874721,0.2046817,1.642721,0.0088924,-0.0895961,0.1860 958,-0.516514,1.233716,-2.6352114,0.1745202,-0.3818842,0.6076763,-0.33 17194,-0.5902025,0.7438269,0.7103153,-2.936674,4.808928,0.1209129,-0.5 216748,0.5638956,0.5744471,1.5475559,-1.4993929,-0.0079871,1.747803,-2 .3795532,0.1581588,1.6899658,-2.0526428,-0.0956678,0.0724007,-0.067821 9,0.0059011,0.1898689,-0.6460233,-0.3536818,-0.4439975,1.6959586,-0.01 57584,-0.0999802,0.3447535,-0.2305141,0.8134084,0.2463411,0.2082811,0. 3205681,-1.0447129,-0.1070833,-0.4045049,0.597508,0.0476189,0.6818205, -1.5540314,-0.1995097,1.5452549,-2.6538089,0.1842273,-0.0122204,-0.298 986,-0.0545338,-1.3695383,3.7056573,-0.1795395,0.2509721,0.7764703,0.0 420208,-0.0020643,-0.0949089,0.0102597,0.1290494,0.030312,-0.0097534,0 .0092627,0.4439415,-0.1244336,-0.0865664,0.0901302,-0.0337936,0.127503 9,-0.1838733,0.0053477,0.175707,-0.5604989,-0.0860142,0.0200727,-0.076 0897,-0.0275614,-0.0308834,0.157955,-0.0241158,-0.1850577,0.2813559,0. 0161027,-0.0024735,0.1827971,0.0276111,0.1786251,-0.3781861,0.091731,- 0.1085592,-0.5012718,-0.0768601,-0.0850657,-0.0253282,-0.0255687,0.082 1083,0.007002,-0.0569992,0.2289045,0.006665,-0.1376152,0.0658985,0.056 6287,0.0288198,-0.2313441,-0.1093636,0.036812,-0.2066604,-0.2820844,0. 2523481,-0.0335461,-0.2538739,-0.0550218,0.1547052,0.3743319,-0.176007 4,0.2069901,1.0676527,0.1540356,-0.0181735,0.0144138,-0.0107899,0.0614 249,0.0597769,0.0331922,0.051954,0.0101856,0.1859842,-0.0201602,-0.011 6417,-0.0212257,0.0942981,0.0522275,-0.0056225,0.0432249,0.0872742,0.1 842131,0.0184571,0.0124559,-0.0262578,0.020417,-0.0878265,-0.0255914,0 .0165244,0.1568575,0.0755785,0.0354522,-0.0432976,0.0563327,0.0669409, 0.1138942,-0.1680297,0.1903649,-0.32003,0.1483639,-0.0200997,-0.005053 1,0.0512541,0.0148276,0.0959219,0.0225479,0.0164762,0.0706708,0.189333 5,-0.0441766,0.0630093,-0.0096905,0.1965418,-0.052659,0.0196112,0.0438 468,0.1372272,0.131325,0.0592312,-0.0088333,0.0417096,-0.0428249,-0.05 45022,0.0180098,-0.0892383,0.1934062,0.1472738,0.0022366,0.0249615,0.0 021373,0.0635977,0.0660413,0.01901,0.0754305,-0.0303739,0.140966,0.033 1135,0.0274783,0.036057,-0.0085726,-0.0589781,0.0169502,-0.0183055,0.0 600915,0.146785,0.002454,-0.0403138,-0.0004431,0.0717953,0.1357595,0.0 031115,0.0554942,0.1162826,0.1332201,0.0018599,0.0124463,-0.0432916,0. 0338869,-0.0267966,0.043567,0.0263808,0.025731,-0.0198854,0.0419,0.060 9774,0.0750953,0.0600813,0.0545454,0.0213735,0.0199044,-0.0566312\Pola r=208.5291704,-55.0894715,487.9930179,5.4163298,-264.8678224,1106.8091 319\Quadrupole=32.5342878,-68.9070483,36.3727605,-8.4837631,28.5490128 ,-25.5622526\PG=C01 [X(C21H13F2N5O1S1)]\NImag=0\\0.06175024,-0.0112317 5,0.22920086,-0.07144598,0.03019460,0.32669893,-0.00020094,-0.00016806 ,0.00097467,0.13453522,-0.00045151,0.00008219,0.00165430,0.09216130,0. 15277235,-0.00034037,-0.00018372,0.00155301,0.14432504,0.11496515,0.21 000044,0.00032958,-0.00038653,-0.00167829,-0.00382331,-0.00211181,-0.0 0162349,0.15134874,0.00018420,0.00010940,-0.00105591,-0.00148954,-0.00 086767,-0.00171648,0.08814733,0.14483926,0.00065825,0.00017719,-0.0024 7034,-0.00102633,-0.00079300,-0.00217640,0.12485860,0.07417713,0.14995 020,-0.00257511,0.00022241,0.00011677,-0.00022612,0.00005773,0.0000741 3,0.00068395,-0.00008901,-0.00000271,0.61490056,-0.00019907,-0.0019115 4,0.00272205,0.00052664,0.00063177,0.00075062,0.00021315,0.00027082,0. 00038498,0.10966264,0.35337675,0.00296378,0.00083676,-0.00719339,-0.00 004754,0.00060003,0.00021337,-0.00056088,-0.00046753,-0.00048490,0.036 02039,0.01483321,0.07169874,-0.00010623,-0.00010254,-0.00170640,-0.000 02552,-0.00018489,-0.00012513,0.00004711,-0.00002325,0.00002608,-0.501 38693,-0.09651934,-0.03056744,0.50461386,0.00056135,0.00112770,-0.0004 1339,-0.00045226,-0.00022723,-0.00051256,0.00038892,0.00035347,0.00028 712,-0.04474821,-0.05276266,-0.00570624,0.09237825,0.07084364,-0.00241 246,0.00075882,-0.00418488,0.00015069,-0.00029052,0.00013225,0.0000161 1,-0.00007254,0.00013206,-0.02847600,-0.00934511,-0.00296386,0.0329536 4,0.00784762,0.01289215,-0.00001144,0.00003248,-0.00009467,-0.00001215 ,0.00001314,0.00000474,0.00006063,0.00013649,0.00010649,-0.00041728,0. 00016706,0.00030578,-0.00000440,0.00000193,0.00007772,0.11094864,-0.00 002524,0.00012779,0.00001921,0.00004165,-0.00007339,-0.00004836,0.0005 6059,0.00031989,0.00048985,0.00008158,0.00035892,-0.00033703,-0.000027 57,0.00008689,0.00011209,0.01798192,0.50605553,-0.00005432,-0.00039103 ,0.00032553,0.00035006,0.00050074,0.00054940,0.00012745,-0.00042268,-0 .00030899,0.00067650,0.00105651,0.00063700,0.00003067,0.00001206,-0.00 028812,-0.05726771,0.00082427,0.60342237,0.00001674,0.00008352,-0.0002 4058,-0.00020687,-0.00014033,-0.00022137,-0.00020388,-0.00042816,-0.00 058810,-0.00019195,0.00003255,0.00031772,0.00004524,0.00009768,0.00001 175,0.03291177,0.00420813,0.00479318,0.11373623,-0.00009215,-0.0002850 8,0.00031768,0.00036370,0.00033707,0.00044564,0.00032040,-0.00004226,0 .00012169,0.00002494,0.00061478,0.00051717,-0.00003626,0.00003394,0.00 001931,-0.00554489,-0.07486363,0.00299242,0.00819009,0.53699957,0.0000 1714,0.00021562,-0.00006026,-0.00005760,-0.00015221,-0.00018613,0.0008 3189,0.00047059,0.00032077,0.00080392,-0.00007037,-0.00099677,0.000100 94,-0.00001836,-0.00000043,-0.00069175,-0.09252730,0.00078029,-0.05260 733,0.07871002,0.56983011,-0.00003568,0.00032778,-0.00015379,-0.000247 60,-0.00043583,-0.00044443,0.00088629,0.00023372,0.00048255,0.00197764 ,0.00093264,-0.00015748,0.00027426,0.00032288,-0.00032594,0.02185028,0 .00213527,0.00693570,-0.06954732,-0.01183890,0.02334453,0.17310988,0.0 0005167,-0.00017497,0.00003464,0.00000483,0.00016665,0.00012413,-0.000 11426,-0.00033516,0.00000070,-0.00012307,0.00037978,0.00029265,-0.0000 1417,-0.00003818,0.00000193,0.00868264,-0.00851096,-0.08099428,-0.0133 8850,-0.20717791,0.11075869,0.00518803,0.66769628,-0.00011154,-0.00065 752,0.00028172,0.00040442,0.00063181,0.00065985,-0.00043340,-0.0000627 2,-0.00047288,-0.00272388,-0.00160911,0.00075728,-0.00041583,-0.000224 81,0.00063956,0.01369065,0.01036915,-0.09614036,0.01457858,0.04784038, -0.16160495,-0.10857478,0.08226229,0.81539387,0.01159327,0.00672115,0. 01005903,-0.00008279,-0.00018517,-0.00016949,-0.00008771,0.00013782,0. 00012305,0.00076434,0.00052961,0.00032112,-0.00024785,0.00023967,0.000 23093,0.00000267,0.00014967,-0.00032969,0.00011576,-0.00024777,0.00025 286,0.00056661,-0.00021406,-0.00066453,0.12427497,-0.00220105,-0.02869 483,0.01409818,-0.00053044,-0.00114356,-0.00089831,0.00122945,0.000737 02,0.00139123,0.00050196,-0.00018441,-0.00054115,0.00010813,0.00009205 ,0.00004284,0.00001106,-0.00009393,0.00007965,0.00009647,-0.00002282,- 0.00009426,-0.00025544,0.00009651,0.00018874,0.00092012,0.42601632,0.0 1132393,-0.03028541,-0.02447583,0.00100643,0.00136160,0.00150122,-0.00 058572,-0.00104725,-0.00200405,-0.00067325,0.00190970,-0.00238841,0.00 028010,-0.00052471,0.00146477,-0.00000223,-0.00000838,0.00019137,-0.00 019060,0.00032058,-0.00026197,0.00036060,0.00024372,0.00037898,-0.1296 4740,-0.04293263,0.58999438,-0.00001517,0.00001369,0.00007229,0.000041 42,0.00006888,0.00006505,-0.00005259,-0.00004339,-0.00006489,-0.000024 90,0.00003488,0.00000683,-0.00000605,-0.00001507,-0.00000645,-0.000001 88,0.00000046,0.00001534,-0.00000771,0.00001407,-0.00000427,-0.0000073 8,0.00000216,0.00001644,-0.00003307,0.00016019,-0.00015954,0.09806276, 0.00004453,-0.00003605,-0.00011498,-0.00005145,-0.00008784,-0.00008254 ,0.00007497,0.00006164,0.00009008,0.00003504,-0.00003842,-0.00001144,0 .00000652,0.00001798,0.00001028,0.00000318,0.00000095,-0.00001966,0.00 001121,-0.00001703,0.00000602,0.00001154,-0.00000307,-0.00002121,0.000 01340,-0.00023572,0.00013694,-0.10595486,0.16390862,0.00010662,-0.0000 4669,-0.00027337,-0.00013957,-0.00023637,-0.00022265,0.00019258,0.0001 5581,0.00023114,0.00009167,-0.00011372,-0.00002815,0.00001740,0.000051 66,0.00002524,0.00000880,-0.00000030,-0.00005402,0.00002994,-0.0000494 2,0.00001654,0.00003160,-0.00000892,-0.00005929,-0.00001747,-0.0005928 4,0.00048708,-0.28058968,0.38563624,1.03692491,0.00000574,0.00000512,0 .00003946,0.00004816,0.00007909,0.00015467,-0.00008103,-0.00002735,-0. 00006297,0.00020446,0.00004400,-0.00018569,0.00001867,0.00000763,-0.00 005407,-0.08190443,-0.01175610,0.00421709,-0.08228638,0.00929827,0.021 20353,0.01033983,-0.00548478,0.01550006,0.00000276,-0.00001144,-0.0000 1692,0.00000075,-0.00000118,-0.00000316,0.17048182,-0.00002768,-0.0002 1942,0.00006495,0.00008192,0.00017844,0.00016951,-0.00011261,-0.000288 35,-0.00032267,-0.00027944,0.00060869,0.00090917,0.00002304,0.00009589 ,-0.00006958,-0.01176234,-0.30002823,0.01709951,0.01364120,-0.17941354 ,-0.14889158,-0.00548875,-0.01608371,-0.01082429,-0.00024141,0.0000907 6,0.00015044,0.00000484,-0.00000751,-0.00001852,0.03591733,0.66652606, 0.00001247,-0.00013742,0.00000713,-0.00004001,0.00014346,0.00009397,-0 .00049366,-0.00030433,-0.00037803,-0.00003395,-0.00005324,0.00044950,0 .00000314,0.00000645,-0.00005780,0.00407571,0.01125524,-0.10653324,0.0 2370187,-0.11665368,-0.33041519,0.01540873,0.03526790,-0.13091803,-0.0 0013132,0.00011720,-0.00011080,-0.00000103,0.00000082,0.00000216,-0.08 887390,-0.09607740,0.89682417,0.00001042,0.00005780,0.00007169,0.00005 947,-0.00003894,0.00000240,-0.00002565,-0.00007482,-0.00003035,-0.0011 5900,0.00086742,0.00174274,0.00000694,0.00001543,-0.00021953,-0.083199 74,-0.00766275,0.04013402,0.01734138,-0.00219563,0.00575791,-0.0693046 6,-0.00472851,0.00661858,0.00010623,-0.00005160,-0.00005913,0.00000170 ,-0.00000245,-0.00000650,0.01017789,-0.01387852,0.00688651,0.15986207, 0.00005143,0.00048135,-0.00038075,-0.00042872,-0.00051428,-0.00065411, 0.00005476,0.00058109,0.00042617,0.00048849,-0.00134397,-0.00051218,0. 00021951,-0.00023612,-0.00014387,-0.00589708,-0.11182031,0.03726761,-0 .01180879,-0.09977997,0.04055276,0.00249715,-0.30060111,-0.08935937,0. 00044003,-0.00005830,-0.00048627,-0.00001691,0.00002144,0.00006069,-0. 00690328,-0.04125608,0.03633832,0.05141705,0.84674750,-0.00001128,0.00 040036,-0.00036922,-0.00029152,-0.00045436,-0.00054717,0.00040216,0.00 040662,0.00056473,0.00112208,-0.00063963,-0.00148204,-0.00001783,0.000 22428,0.00040299,0.03860858,0.04525226,-0.40060632,0.00280577,-0.01678 747,-0.02810110,0.01171306,-0.08520705,-0.14378082,0.00033003,-0.00006 804,-0.00029667,-0.00001432,0.00001859,0.00005080,0.00998277,0.1111781 4,-0.03226271,-0.08016333,-0.14946551,0.74798199,-0.00006289,-0.001559 01,0.00055736,0.00056793,0.00093977,0.00087823,-0.00371043,0.00131095, -0.00166028,-0.01821889,-0.01361993,0.00097621,0.00003902,-0.00103254, 0.00086377,0.00576597,-0.00215625,-0.00149148,-0.00907240,-0.00096367, 0.00061811,-0.06073272,0.00201470,0.02568539,-0.00134756,0.00052815,0. 00220990,0.00002390,-0.00003390,-0.00009368,0.00443156,0.00069101,0.00 094285,-0.00510406,0.00458872,-0.00125353,0.44719355,-0.00005047,-0.00 049630,-0.00031263,0.00006528,0.00053604,0.00063569,-0.00064823,-0.001 43820,-0.00227153,-0.04882647,-0.02539534,0.00407949,-0.00243180,-0.00 724633,0.00147545,0.00033474,-0.00682849,-0.00473866,-0.00254076,0.013 62077,0.02614751,0.00471608,-0.12024805,-0.03647751,-0.00076747,0.0001 0756,0.00018226,0.00000420,-0.00000684,-0.00001736,-0.00176969,-0.0053 9386,0.00723747,0.00494752,0.00781501,-0.02806986,-0.00219081,0.680354 26,0.00037923,0.00076475,-0.00050286,-0.00020618,-0.00029657,-0.000709 27,-0.00124059,0.00105370,0.00097362,-0.00202213,-0.00070199,0.0009905 4,-0.00082805,-0.00107607,0.00022505,-0.00055761,-0.00304940,0.0103754 0,0.00201649,0.00200371,-0.03360314,0.02913522,-0.02206221,-0.22631086 ,-0.00059088,0.00033351,-0.00327109,-0.00002620,0.00003276,0.00008957, 0.00093618,0.00741372,0.00081699,0.00078083,-0.01344170,-0.01899893,0. 05755221,-0.02582726,0.53646568,-0.00073151,-0.00107967,0.00250779,-0. 00074333,-0.00141444,-0.00232289,-0.00207047,0.00194959,0.00549031,-0. 09530974,0.00244341,-0.00121882,-0.00581871,-0.04468265,-0.00369229,0. 00008014,-0.00212806,0.00076276,-0.00131181,0.00102844,-0.00367758,-0. 01249769,0.00626373,0.02647504,0.00859616,-0.00212335,0.00758258,0.000 07025,-0.00008794,-0.00023390,0.00014170,0.00175861,0.00057523,-0.0013 1660,-0.00285941,-0.00268195,-0.13380977,0.00413967,0.00910337,0.41828 462,-0.00126490,-0.00179390,0.00462082,-0.00157378,-0.00131650,-0.0030 4632,0.00122214,0.00378828,0.00173745,-0.03922369,-0.21654644,-0.02036 807,0.00095104,-0.01537193,-0.00023595,-0.00111496,0.00082407,-0.00240 057,-0.00007580,-0.00165746,0.00246135,0.00941035,0.00038620,-0.005837 93,-0.00194254,-0.00255055,-0.00060400,-0.00002910,0.00003182,0.000097 00,0.00040133,-0.00191714,-0.00099765,0.00153623,0.00225702,0.00041580 ,-0.02032626,-0.06805585,0.00432165,0.01798590,0.49224562,0.00067564,- 0.00357050,0.00151913,-0.00129707,0.00028794,-0.00003696,0.00174265,-0 .00172310,-0.00395997,-0.00790327,-0.01734876,-0.06156136,0.00133366,- 0.00205382,-0.00520992,-0.00007379,0.00356106,-0.00451094,0.00205883,- 0.00243131,0.00331759,0.03711350,-0.00131807,-0.02638021,-0.00262132,0 .00173700,0.01583549,0.00009386,-0.00012003,-0.00032335,-0.00048389,-0 .00397840,-0.00360264,0.00184527,0.00388406,0.00421819,-0.00001429,-0. 00677933,-0.05430056,-0.02603652,0.05462336,0.45127377,0.00032044,0.00 168297,-0.00266583,0.00562906,0.00076569,-0.00297171,-0.00957060,-0.03 602689,-0.01040616,0.00326866,0.00009229,-0.00076272,0.00143510,-0.001 60590,0.00261011,0.00017825,0.00095785,-0.00145320,-0.00176447,-0.0000 4955,0.00182344,-0.00000069,-0.00003302,-0.00384790,0.00063852,0.00098 093,-0.00593693,-0.00010746,0.00014038,0.00037332,-0.00026438,-0.00131 202,-0.00111112,0.00052476,0.00118831,0.00150018,-0.02997380,0.0164383 0,-0.02178837,-0.07599426,0.01436714,-0.01807544,0.33099315,0.00040000 ,-0.00321422,-0.00084966,0.00091654,-0.00471512,0.00707200,-0.00973587 ,-0.03211034,-0.01338396,0.01505257,-0.04007042,0.02270719,0.00177767, 0.00049743,0.00029901,-0.00001444,0.00022504,0.00005977,0.00003904,0.0 0047022,-0.00021019,0.00081174,-0.00046660,0.00133696,-0.00059748,0.00 137571,0.00605929,0.00001365,-0.00001497,-0.00004294,0.00000543,0.0000 5191,-0.00023710,-0.00019570,-0.00041134,0.00028664,0.00557954,-0.0014 7485,0.00095638,0.00776331,-0.07994630,-0.01409567,0.07260495,0.641499 19,-0.00071635,0.00004847,-0.00246624,-0.00350184,0.00151689,0.0027419 1,-0.01223246,-0.03232985,0.00012202,0.00176572,0.00346201,0.00001994, 0.00076325,-0.00011365,0.00224930,-0.00041364,0.00008690,-0.00070928,0 .00098843,-0.00054986,0.00035981,0.00405233,-0.00160378,-0.00186556,0. 00259125,0.00156580,-0.00328165,-0.00008799,0.00011548,0.00030590,-0.0 0001015,-0.00025238,-0.00010572,0.00061439,0.00069441,0.00100624,-0.00 857331,0.00524242,-0.00086714,-0.04637245,0.01611209,-0.06414704,0.213 32821,0.05150613,0.38969373,0.00008350,0.00061236,0.00033209,-0.014157 74,0.00674836,-0.02838623,0.00222328,0.00077781,-0.00682691,-0.0021569 5,-0.00192521,-0.00300484,-0.00032071,0.00008218,0.00041462,-0.0000469 0,0.00016817,-0.00014092,-0.00010548,0.00021107,-0.00027396,-0.0010803 9,-0.00011655,0.00003053,0.00019637,-0.00025930,-0.00145218,0.00000447 ,-0.00000476,-0.00001311,0.00021177,-0.00006723,-0.00031864,-0.0003360 5,-0.00008757,0.00011724,-0.00055475,-0.00061209,0.00087994,-0.0015302 7,-0.00419542,-0.01852170,-0.13916104,-0.04718566,-0.10207050,0.314972 65,-0.00007421,0.00089407,0.00039541,-0.01571438,0.01333730,-0.0230203 1,-0.00069057,-0.00470286,0.00071179,0.00019743,-0.00115024,0.00127721 ,0.00067701,0.00012426,0.00234682,0.00004990,-0.00002547,-0.00014263,0 .00003847,-0.00045158,0.00021430,0.00030223,0.00029988,0.00018646,-0.0 0008419,-0.00068820,-0.00104027,0.00000967,-0.00001319,-0.00003420,-0. 00010789,-0.00006481,0.00009402,-0.00019416,0.00029990,0.00010573,0.00 119232,-0.00095784,0.00117754,0.00929634,0.01219881,0.01173868,-0.0817 8160,-0.17400924,-0.09787671,0.01496595,0.75763535,-0.00017679,-0.0003 0751,0.00074881,-0.02592420,0.00726643,-0.03344440,-0.00402391,0.00397 604,-0.00038239,-0.00373715,-0.00319699,-0.00370160,-0.00038427,0.0002 3596,0.00092314,-0.00001615,-0.00009138,0.00000667,0.00044491,-0.00027 188,-0.00019378,-0.00006912,0.00031497,0.00046873,-0.00008176,-0.00035 299,0.00116473,0.00003164,-0.00004079,-0.00011012,0.00030179,0.0001317 9,0.00041357,-0.00029529,0.00019135,-0.00013348,0.00164673,-0.00141915 ,0.00023699,-0.01042988,-0.00000369,-0.02389445,-0.11046057,-0.0596231 2,-0.18339384,0.27568801,-0.00980991,0.48920573,-0.00027317,-0.0004194 2,-0.00020266,-0.12257780,-0.06764763,-0.10491065,0.00241418,0.0015273 7,0.00334777,0.00216367,-0.00027249,0.00188054,-0.00062763,0.00127597, -0.00155181,0.00000353,-0.00026374,0.00002130,0.00063394,-0.00036803,- 0.00012388,0.00037671,-0.00002895,-0.00007726,-0.00005876,0.00009656,0 .00126040,0.00000127,-0.00000394,-0.00000756,0.00009795,0.00021797,0.0 0054753,-0.00000263,0.00016699,0.00009601,0.00062698,0.00120749,-0.000 43983,-0.00261519,-0.00304678,0.00120042,-0.02507674,-0.01011211,-0.03 291320,-0.12219283,0.07882205,-0.09895011,0.32504642,0.00083887,0.0004 9658,-0.00171986,-0.06515572,-0.13616166,-0.08199052,-0.00092620,-0.00 001521,-0.00595039,0.00010448,-0.00074949,0.00091067,0.00071659,-0.000 11704,-0.00022874,-0.00003765,0.00014219,-0.00069298,0.00003316,-0.000 25408,0.00005156,-0.00009466,-0.00011726,-0.00041295,0.00043419,0.0011 0322,-0.00276983,-0.00007953,0.00010177,0.00027370,-0.00005509,-0.0001 8743,-0.00045054,0.00008988,0.00052718,0.00054417,-0.00109441,-0.00241 537,0.00181048,0.00732647,-0.00015120,-0.00671250,0.01241719,0.0582634 9,0.02224152,0.03626348,-0.18805434,0.06717142,-0.00434813,0.67215807, 0.00036125,0.00069141,-0.00127428,-0.10567355,-0.08336617,-0.17522667, 0.00125209,0.00029577,0.00251999,0.00087064,-0.00052999,0.00166245,0.0 0004693,0.00083965,-0.00086697,0.00012357,0.00002453,-0.00032787,0.000 18463,-0.00048042,0.00035459,0.00069111,-0.00002978,-0.00060542,0.0002 9610,0.00054228,-0.00236053,-0.00005614,0.00007051,0.00019207,-0.00042 495,-0.00011981,0.00002323,-0.00026565,0.00071916,0.00041467,-0.001575 50,0.00038649,-0.00107187,-0.00054345,-0.00214472,0.00275009,-0.029043 25,-0.02697801,-0.03883237,-0.09800746,0.12115409,-0.20396508,0.256373 98,-0.03892419,0.48645030,-0.00011399,-0.00045186,-0.00016041,-0.00227 860,-0.03325482,-0.00904571,0.00596240,0.00252609,-0.00154531,0.000380 21,0.00018337,-0.00074539,-0.00028577,-0.00000056,0.00031361,0.0000223 6,-0.00010964,0.00007612,0.00015687,-0.00014846,0.00001519,0.00018138, 0.00005746,-0.00020837,-0.00015177,0.00024400,0.00061644,-0.00000188,0 .00000262,0.00000726,0.00014619,-0.00001776,0.00020936,-0.00005376,-0. 00014035,-0.00019436,0.00025266,0.00118873,-0.00110653,-0.00406630,-0. 00113169,0.00380758,-0.00250690,-0.00891852,-0.01006508,0.01576014,0.0 1068681,0.00995824,-0.07853344,0.04446244,-0.02489499,0.37014024,-0.00 125264,0.00006133,0.00369593,-0.01048979,-0.02872161,-0.01207820,0.000 45234,-0.00121298,0.00950595,0.00150745,0.00047348,0.00344813,-0.00088 842,0.00084267,-0.00192887,-0.00000832,-0.00051996,0.00090793,0.000100 94,0.00001705,-0.00025639,-0.00064782,0.00053515,0.00121129,-0.0005147 4,-0.00275674,0.00399952,0.00015873,-0.00020822,-0.00054947,0.00005085 ,0.00055618,0.00071043,-0.00020226,-0.00065614,-0.00067772,0.00253056, 0.00158541,-0.00053741,-0.00659144,-0.00350694,-0.00363958,-0.01321502 ,-0.04495404,-0.01874662,0.03866799,-0.03099569,0.05016389,-0.01110316 ,-0.30712092,-0.00081082,-0.01816166,0.61624046,0.00006660,-0.00019687 ,-0.00102067,-0.00869487,-0.03905027,-0.00294411,-0.00384178,0.0027774 9,0.00237928,-0.00033887,0.00036637,-0.00163191,-0.00012925,-0.0001218 7,0.00061740,-0.00004242,0.00012022,-0.00001662,0.00000073,0.00004386, 0.00003194,0.00047027,-0.00034899,-0.00046014,0.00011637,0.00079326,-0 .00098725,-0.00003960,0.00005175,0.00013646,-0.00007501,-0.00004486,-0 .00010794,0.00021677,0.00002836,0.00011490,-0.00054467,0.00026093,-0.0 0082058,-0.00046651,-0.00077616,0.00256101,-0.00657916,-0.01667510,-0. 00868867,0.00864202,0.01748122,0.01633438,-0.02280902,0.05328072,-0.08 727725,0.30166444,-0.01309308,0.47472491,0.00010999,-0.00043942,-0.001 48875,0.00481161,0.00410039,-0.00185100,-0.03467573,0.00398209,-0.0383 5774,-0.00083905,-0.00008301,-0.00086652,0.00047049,-0.00034466,0.0003 4951,-0.00005683,0.00024069,-0.00015687,-0.00004982,0.00017502,0.00024 111,0.00057405,-0.00017882,-0.00058350,0.00008375,0.00109310,-0.000121 39,-0.00004992,0.00006827,0.00017815,-0.00011581,-0.00016893,-0.000314 93,0.00021549,0.00030743,0.00038594,-0.00149124,-0.00069559,0.00061060 ,0.00260069,0.00106118,-0.00004575,0.01386084,0.03912121,0.00260686,-0 .02099223,0.00325472,-0.02781318,0.00980360,-0.05347937,0.01029799,-0. 14863052,-0.06341123,-0.13268931,0.30343607,0.00164499,-0.00038032,-0. 00778902,0.00206221,-0.00072365,0.00221514,-0.00388382,0.01804655,-0.0 1522869,-0.00003400,-0.00146895,-0.00514471,0.00084114,-0.00022426,0.0 0281991,0.00006486,0.00112688,-0.00170144,-0.00059408,-0.00016036,0.00 071673,0.00229351,-0.00144199,-0.00243040,0.00086007,0.00554996,-0.007 60793,-0.00030913,0.00040756,0.00107057,-0.00001140,-0.00126036,-0.001 15063,0.00027729,0.00143781,0.00148705,-0.00509787,0.00018284,-0.00241 100,0.00241746,-0.00124489,0.01951195,0.00241374,-0.01542617,0.0018561 7,0.00545893,0.00331654,0.00566866,-0.01654249,-0.02586302,-0.02516437 ,-0.08103743,-0.12327411,-0.10122236,0.01108593,0.28102476,0.00049089, -0.00029825,-0.00145579,-0.00225985,0.00378171,0.00251428,-0.03558898, 0.00211987,-0.03917410,-0.00065026,0.00012623,-0.00164495,0.00035904,- 0.00043329,0.00063338,0.00000996,-0.00010049,-0.00016517,0.00057728,-0 .00027844,-0.00008227,-0.00009252,0.00060273,-0.00064886,0.00016347,0. 00115048,-0.00078321,-0.00005588,0.00007432,0.00019284,0.00006534,-0.0 0004242,0.00000216,-0.00001798,-0.00008255,-0.00009858,-0.00170714,-0. 00046538,0.00023728,0.00119679,0.00231220,0.00312162,0.00528342,0.0604 0797,0.01367525,-0.02952638,0.00338773,-0.03842137,0.00463240,-0.06912 879,0.01829967,-0.12569808,-0.08069042,-0.19830899,0.30203248,-0.00760 574,0.44486963,-0.00053440,0.00039393,0.00430480,0.00115560,-0.0009184 6,0.00032468,-0.11109411,-0.06028272,-0.07388131,-0.00102778,0.0031876 5,-0.00084284,-0.00050387,-0.00022876,-0.00070607,-0.00000504,-0.00063 712,0.00017063,-0.00163010,0.00044161,-0.00028266,-0.00191953,0.000763 80,0.00111152,-0.00011469,-0.00273979,0.00242676,0.00013442,-0.0001841 2,-0.00047760,0.00022983,0.00008796,0.00076907,-0.00011549,-0.00056846 ,-0.00078058,0.00366389,0.00300064,0.00110654,0.00142300,0.01432059,-0 .00798318,-0.06967881,-0.03909143,-0.01151958,0.00915165,-0.01830602,0 .01194480,-0.00117932,0.01823133,-0.00430121,-0.02469875,-0.00855324,- 0.01965567,-0.11908767,0.08083323,-0.10648811,0.31665816,-0.00103299,0 .00012094,0.00480531,-0.00090858,0.00085942,-0.00281226,-0.07247191,-0 .11759512,-0.05499520,0.00035623,0.00119346,0.00354745,-0.00003585,-0. 00037130,-0.00171810,-0.00006346,-0.00105752,0.00135871,0.00086123,0.0 0001711,-0.00123978,-0.00164380,0.00052014,0.00074218,-0.00036923,-0.0 0328599,0.00440730,0.00017884,-0.00023965,-0.00062602,-0.00014180,0.00 084369,0.00103429,0.00028029,-0.00132180,-0.00153949,0.00244283,0.0024 9227,0.00028553,-0.00496212,-0.01609474,0.00343548,0.01949462,-0.30927 205,0.04900367,-0.04463994,-0.02909012,-0.05769792,0.01510552,-0.04696 709,0.03677917,0.00704376,0.03970786,0.00999528,0.06358002,-0.14158026 ,0.09649555,0.00807244,0.61489812,-0.00097059,0.00008322,0.00525213,-0 .00180347,-0.00389950,-0.00131960,-0.07332536,-0.05286943,-0.10729743, -0.00192862,0.00371853,0.00098560,-0.00079842,-0.00030166,-0.00147433, -0.00015736,-0.00084457,0.00077289,0.00111216,-0.00046550,-0.00121627, -0.00118161,0.00024807,0.00184397,-0.00059440,-0.00345416,0.00463304,0 .00017435,-0.00023455,-0.00061154,0.00001052,0.00072913,0.00076032,-0. 00012364,-0.00057754,-0.00089768,0.00485170,0.00262799,0.00055341,-0.0 0554597,0.01711117,-0.00901377,-0.01591907,-0.00658411,-0.07868745,0.0 1655438,-0.01802958,0.02313503,-0.00373482,0.03573252,-0.00917833,-0.0 2476606,-0.02075162,-0.03469729,-0.10595444,0.11842855,-0.19365288,0.2 2630018,-0.07595162,0.41525342,0.00019950,-0.00399713,-0.00206391,-0.0 0055933,0.00064371,0.00019075,0.00096513,-0.00113553,-0.00051085,0.003 77793,-0.00702469,-0.00475626,0.00111445,-0.00035399,-0.00184184,0.000 06824,-0.00051482,0.00120752,-0.00033343,0.00071002,-0.00069158,-0.006 20796,0.00008946,0.00358134,-0.01007252,-0.00364880,0.02223883,0.00001 849,-0.00002775,-0.00007786,0.00007820,0.00076665,0.00070133,-0.000008 84,-0.00109989,-0.00110937,-0.00940414,0.00661666,0.02863597,-0.075295 29,0.02076949,0.03988142,0.00325875,-0.01363460,-0.00326979,-0.0034463 5,0.00325524,-0.00406736,0.00321133,-0.00371158,0.00011743,0.00174394, 0.00164712,-0.00024628,0.00025314,0.00282800,-0.00012877,-0.00234320,0 .00312688,-0.00084384,0.19067312,-0.00747440,-0.02256688,0.02297894,-0 .00011732,-0.00084166,-0.00100345,-0.00190357,-0.00073802,0.00252888,0 .00476814,-0.02266152,-0.02332512,0.00216843,0.00073671,-0.00167106,-0 .00003329,-0.00062760,0.00124248,-0.00004254,0.00057777,-0.00103627,-0 .00319753,0.00168267,0.00294881,-0.00096418,0.01486235,0.00946765,0.00 010532,-0.00013716,-0.00036879,-0.00003245,0.00088737,0.00084135,-0.00 019257,-0.00161506,-0.00092230,0.00615759,0.00398136,0.00241135,0.0005 2760,-0.10232500,-0.04267595,-0.00180027,0.00755789,0.00474899,0.00382 810,-0.00122752,0.00155041,-0.00194219,0.00328898,0.00156086,-0.002180 52,-0.00249516,0.00108053,0.00076825,-0.00017124,-0.00058819,0.0020053 0,-0.00186805,0.00346865,0.03274765,0.65393659,-0.00142419,0.01931099, 0.00388232,0.00130522,0.00059167,0.00154563,0.00116219,0.00175813,-0.0 0656243,-0.00001087,0.00822702,0.00883957,-0.00040481,-0.00040997,0.00 173212,-0.00016244,-0.00075421,0.00202573,-0.00050042,0.00147761,-0.00 124388,0.00007838,0.00153237,0.00459357,0.02636828,0.01244819,-0.09301 332,-0.00016745,0.00021027,0.00057692,-0.00004006,0.00130380,0.0005767 8,-0.00028263,-0.00275587,-0.00221204,0.02029701,0.00095793,-0.0213614 2,0.05138354,-0.06168643,-0.18466907,-0.01198087,0.01828770,-0.0367004 6,-0.00346395,-0.00390364,0.00183310,0.00149770,-0.00384026,-0.0035315 1,0.00190610,0.00256799,0.00014040,0.00135238,-0.00475341,0.00035059,0 .00164770,0.00473275,0.00390448,-0.14909618,-0.05184514,0.59684054,-0. 03861739,0.00773592,-0.00051995,0.00040837,-0.00011679,0.00042008,0.00 080560,-0.00052789,-0.00076441,-0.00193092,0.00156044,-0.00197220,-0.0 0039692,-0.00042923,-0.00021341,-0.00002053,0.00009583,0.00003996,-0.0 0013009,0.00010281,-0.00004882,-0.00029795,-0.00007789,-0.00003809,-0. 07532707,0.02592741,0.04316570,-0.00005927,0.00007073,0.00022011,0.000 03130,-0.00006424,-0.00001310,0.00006261,-0.00000472,0.00002535,0.0002 5486,-0.00000744,0.00028085,0.00785635,-0.00891761,0.01487129,-0.00400 161,0.00767738,-0.00051750,-0.00194286,-0.00215292,0.00083841,0.001244 78,-0.00138226,-0.00175205,0.00112169,0.00037469,0.00027480,0.00042596 ,0.00019139,-0.00025687,-0.00005968,0.00034244,0.00046994,-0.06741901, -0.03779889,0.06022716,0.16476554,-0.00041672,-0.10450117,0.01292475,- 0.00012292,-0.00073752,-0.00041219,0.00155271,-0.00011853,0.00236657,- 0.00138097,-0.00173844,0.00244260,-0.00000070,0.00046807,-0.00187957,0 .00000979,-0.00002349,-0.00002115,0.00001466,-0.00004059,0.00001144,0. 00086969,0.00017234,-0.00016434,0.03835731,-0.13660572,-0.13724231,0.0 0000540,-0.00001061,0.00000955,-0.00002669,-0.00000314,-0.00009932,-0. 00007850,-0.00003975,-0.00005147,0.00154070,-0.00020209,-0.00293469,0. 00638143,0.01254422,0.00063304,-0.00093918,0.00380809,-0.00055021,-0.0 0152387,-0.00113675,-0.00013435,0.00057509,-0.00011840,-0.00043182,0.0 0055554,-0.00148021,0.00059057,0.00159262,0.00323598,0.00106958,-0.003 25387,-0.00226051,-0.00278540,-0.04146479,-0.18113099,0.11419660,0.021 03645,0.44992565,-0.00030035,-0.02000200,-0.03984307,-0.00061620,-0.00 021334,-0.00078308,-0.00041686,0.00008210,0.00190147,0.00055717,0.0026 8459,0.00229574,-0.00056913,-0.00055167,-0.00166197,0.00002600,0.00048 576,-0.00100449,0.00024158,-0.00070443,0.00091777,0.00103734,-0.000954 04,-0.00167906,0.04555220,-0.09321643,-0.23002356,0.00024321,-0.000276 85,-0.00082875,0.00002461,-0.00075994,-0.00030988,0.00026947,0.0014277 6,0.00118831,-0.00693561,-0.00146535,0.00241919,0.00540048,0.01342309, -0.04014040,0.00682671,-0.01017898,0.00124415,0.00176957,0.00253928,-0 .00108733,-0.00154371,0.00180815,0.00203971,-0.00101133,-0.00126753,0. 00008937,-0.00109057,0.00208609,-0.00046981,-0.00043120,-0.00177132,-0 .00187347,0.06724080,0.12166193,-0.24070909,-0.15724332,-0.06682666,0. 68101591,-0.04589533,0.00269468,0.04680612,0.00053548,0.00103060,0.000 88651,-0.00087609,-0.00062622,-0.00117795,0.00159434,0.00105691,-0.001 71257,0.00021525,-0.00051828,0.00160810,0.00000130,0.00003879,0.000092 12,-0.00010795,0.00017714,-0.00007068,-0.00009178,-0.00003381,0.000181 52,0.01646234,0.00174903,-0.00212449,-0.00004857,0.00001864,0.00005656 ,0.00000350,0.00004144,-0.00002530,0.00000062,-0.00016803,-0.00005587, 0.00036516,0.00023857,-0.00030936,0.00025799,-0.00105376,0.00134625,-0 .00147184,0.00023846,-0.00101295,-0.00000870,0.00019610,0.00049948,0.0 0020199,-0.00135766,-0.00076873,0.00006827,0.00260290,-0.00054811,-0.0 0080426,-0.00460131,-0.00098669,0.00202463,0.00269065,0.00267987,0.000 79788,0.00262544,-0.00275195,0.00067576,-0.01162410,0.01094982,0.12446 074,0.00508521,-0.05812890,-0.02014633,-0.00103518,-0.00167032,-0.0016 1793,0.00134559,0.00110522,0.00226111,0.00081751,-0.00049932,0.0006347 4,0.00002309,0.00024477,-0.00031768,0.00004056,0.00001821,-0.00038712, 0.00024386,-0.00039944,0.00020099,0.00031368,-0.00012743,-0.00052759,- 0.01664832,-0.07503038,0.07181286,0.00002969,-0.00002192,-0.00010094,- 0.00002034,-0.00017135,-0.00001322,-0.00000842,0.00053413,0.00038607,- 0.00126087,-0.00033824,0.00081089,-0.00227446,0.00283660,-0.00636793,0 .00391682,-0.00179578,0.00238558,0.00028517,0.00014212,-0.00088082,-0. 00042079,0.00225301,0.00164174,-0.00012725,-0.00413329,0.00101328,0.00 110171,0.00808844,0.00135722,-0.00366640,-0.00489884,-0.00504083,-0.00 130494,-0.01529284,0.00882617,0.00297228,-0.01016064,-0.00242064,0.019 52109,0.70486951,0.04767679,-0.00923342,-0.21854440,-0.00213081,-0.003 94852,-0.00348741,0.00360012,0.00262011,0.00459156,0.00114981,-0.00427 524,0.00321651,-0.00011076,0.00101656,-0.00201808,0.00005135,-0.000135 79,-0.00037093,0.00044641,-0.00060893,0.00021085,0.00028628,-0.0000288 2,-0.00052986,-0.00171800,0.00196863,0.01908390,0.00014451,-0.00017749 ,-0.00047465,-0.00003197,-0.00011660,0.00011584,-0.00006653,0.00070136 ,0.00035642,-0.00115955,-0.00046237,0.00113687,-0.00430683,0.00426113, -0.00695631,0.00641674,-0.00047520,0.00567582,-0.00025757,-0.00094213, -0.00174291,-0.00036015,0.00448124,0.00283739,0.00021117,-0.00956508,0 .00257793,0.00325698,0.01874113,0.00355176,-0.00873384,-0.01110157,-0. 01123892,-0.00103055,-0.00900192,0.01087772,0.01094465,0.04420969,-0.0 3924304,-0.10672585,-0.10702734,0.51516053,0.00828869,0.00302158,0.011 13734,-0.00012682,-0.00015817,-0.00017486,0.00012612,0.00006937,0.0002 2972,-0.00029723,-0.00109599,0.00028886,0.00002225,0.00004738,-0.00054 841,0.00000368,-0.00007493,0.00008418,-0.00000213,0.00004087,-0.000095 02,-0.00008845,0.00010493,0.00015507,-0.07450829,-0.02527034,0.0366675 1,0.00025966,0.00003672,0.00003546,-0.00000475,0.00010088,0.00004595,- 0.00003718,-0.00010075,-0.00009005,0.00052619,0.00008622,0.00003330,-0 .00260531,0.00122930,0.00078646,0.00054848,-0.00014111,-0.00027313,0.0 0017093,0.00006875,-0.00000798,-0.00015149,0.00022364,0.00021218,0.000 04303,-0.00045180,0.00020778,-0.00009728,0.00108027,-0.00005101,-0.000 29287,-0.00073316,-0.00042916,0.00557364,0.00145494,-0.00125671,-0.002 82247,-0.00183589,0.02549840,-0.06671302,0.02546596,0.01400896,0.19564 993,0.01667980,-0.01412153,-0.06213963,0.00251290,0.00423983,0.0039913 4,-0.00340771,-0.00292896,-0.00494922,-0.00077938,0.00499681,-0.002917 27,0.00003590,-0.00124197,0.00184611,-0.00007739,0.00000252,0.00079013 ,-0.00055595,0.00089945,-0.00045463,-0.00055242,0.00027123,0.00113230, -0.02156502,-0.20499218,0.10478388,-0.00018205,0.00028506,0.00075475,0 .00003532,0.00036713,-0.00002442,0.00003048,-0.00117510,-0.00078161,0. 00270860,0.00072435,-0.00226934,0.00545820,-0.00517544,0.01204552,-0.0 0888051,0.00377474,-0.00652950,-0.00046333,0.00009319,0.00217718,0.000 88974,-0.00549502,-0.00386346,0.00020476,0.01049359,-0.00264697,-0.002 90927,-0.02038313,-0.00348618,0.00886362,0.01202321,0.01208039,0.00677 459,0.01625860,-0.03343932,-0.01772628,-0.01621742,0.05795028,0.011324 83,-0.27702049,-0.03071035,-0.02180408,0.62565848,0.00884184,-0.006575 16,-0.02661496,-0.00004989,0.00002445,-0.00004935,-0.00011314,0.000016 80,0.00023270,0.00067676,0.00096341,-0.00075197,0.00006388,-0.00006538 ,0.00021836,0.00000241,0.00002015,-0.00001215,0.00000953,-0.00000787,0 .00005236,-0.00001579,-0.00006131,0.00001098,0.03692466,0.11861150,-0. 22275721,0.00010567,-0.00004659,-0.00014477,0.00000126,-0.00002003,0.0 0000016,0.00000437,0.00004441,0.00006074,-0.00035423,0.00007642,0.0003 2910,-0.00119418,0.00080423,-0.00303405,0.00090261,-0.00124774,0.00023 000,0.00036072,0.00032522,-0.00011013,-0.00030732,0.00027870,0.0003362 3,-0.00015072,-0.00012948,0.00003086,-0.00030903,0.00029231,-0.0001506 3,0.00006329,-0.00022010,-0.00027253,-0.00038521,-0.00911852,0.0070784 5,0.02591992,0.00569321,-0.09481003,0.01487979,-0.08236036,-0.11590130 ,-0.13469028,0.01755897,0.69068891,0.00516122,0.00044628,0.00004879,-0 .00006219,-0.00011167,-0.00010059,0.00009493,0.00007475,0.00016570,-0. 00027194,0.00004511,0.00017880,0.00002414,0.00003150,-0.00010722,-0.00 000169,-0.00002101,0.00002773,0.00000222,0.00000679,-0.00001548,-0.000 07585,0.00003136,0.00006669,-0.00379721,-0.00132186,0.01114273,0.00031 596,-0.00016867,-0.00033511,-0.00000089,0.00001880,0.00002342,-0.00001 328,-0.00003707,-0.00003076,0.00007377,0.00008985,0.00014670,-0.000798 30,0.00007622,-0.00029692,0.00016495,-0.00016232,-0.00006617,0.0000450 7,0.00001544,-0.00009382,-0.00006422,0.00019545,0.00012190,-0.00003853 ,-0.00031390,0.00004596,0.00007775,0.00048567,0.00012576,-0.00020774,- 0.00029691,-0.00029524,0.00090518,-0.00023251,0.00079355,0.00642702,-0 .00117688,-0.00029683,0.00241019,0.00398660,0.00436084,-0.07433887,0.0 1623888,0.03838947,0.19075223,-0.00033617,-0.00422888,0.00125004,0.000 04566,0.00013127,0.00009114,-0.00016818,-0.00008208,-0.00017437,0.0000 1854,0.00018346,-0.00049249,0.00004740,-0.00001158,0.00007869,0.000001 46,0.00001136,-0.00003001,-0.00000254,-0.00001286,0.00000920,0.0000262 7,-0.00001949,-0.00004609,-0.00583528,0.01390410,0.02120754,-0.0001951 0,0.00083462,0.00035889,-0.00000085,-0.00001438,-0.00001666,0.00000643 ,0.00002792,0.00002637,-0.00010052,-0.00001819,0.00002726,-0.00003950, -0.00025867,0.00005802,-0.00005097,-0.00021792,-0.00020241,0.00006767, 0.00012033,0.00004204,-0.00001598,-0.00009930,-0.00003147,-0.00004161, 0.00032674,-0.00010805,-0.00015791,-0.00064787,-0.00015577,0.00035125, 0.00037816,0.00039782,-0.00035559,0.00062976,0.00136097,-0.00091024,-0 .00109229,0.00497897,0.00890080,-0.01136601,-0.03221323,0.01721544,-0. 11946712,-0.04778567,-0.07789184,0.67928674,0.00019310,-0.00046824,0.0 0502567,0.00018624,0.00040536,0.00032887,-0.00042273,-0.00027039,-0.00 053268,-0.00035475,-0.00022899,0.00025073,-0.00005556,-0.00001143,-0.0 0017900,-0.00000697,0.00002082,-0.00002572,-0.00002935,0.00000224,0.00 001470,0.00009694,-0.00002262,-0.00007444,0.01141022,0.00145165,-0.047 01176,-0.00037734,0.00037468,0.00170731,0.00000195,-0.00002093,-0.0000 4402,0.00001867,0.00001951,0.00000134,-0.00010191,-0.00009632,-0.00017 330,0.00038298,0.00067796,0.00059594,-0.00044982,-0.00037305,-0.000765 83,0.00006898,0.00023360,0.00015802,-0.00000784,-0.00041731,-0.0002436 1,-0.00006179,0.00100129,-0.00030913,-0.00037643,-0.00201508,-0.000396 63,0.00098947,0.00117717,0.00126226,0.00087356,-0.00018940,-0.00259846 ,-0.00018633,0.00679490,0.00582852,0.00423064,-0.01359915,-0.00862075, 0.03798338,-0.04325550,-0.20943619,-0.09951792,-0.03790797,0.65373127, -0.00025212,-0.00011379,0.00017509,0.00005136,0.00009399,0.00008377,-0 .00007761,-0.00005731,-0.00010211,-0.00001530,0.00003254,-0.00002523,- 0.00000833,-0.00002439,0.00000267,-0.00000154,0.00000212,0.00001412,-0 .00000991,0.00001561,-0.00000522,-0.00001133,0.00000040,0.00001424,0.0 0161595,0.00106932,0.00084188,-0.00143815,-0.00019674,0.00049190,0.000 00094,0.00000430,-0.00000171,0.00000234,-0.00001677,-0.00001308,0.0000 1776,0.00000734,-0.00001112,-0.00002656,-0.00004455,0.00011532,-0.0001 3176,-0.00000220,-0.00015374,0.00000518,0.00002568,0.00004391,0.000003 30,-0.00010886,-0.00007031,-0.00000352,0.00022431,-0.00006066,-0.00007 167,-0.00043517,-0.00007774,0.00018901,0.00025257,0.00025219,-0.000016 11,0.00021130,-0.00021741,-0.00001539,0.00010300,0.00114786,0.00022638 ,-0.00059868,0.00022060,0.00147802,-0.00504645,0.00906808,-0.06851303, 0.01026107,0.01188836,0.17646894,0.00010663,-0.00079989,-0.00009709,-0 .00012878,-0.00020179,-0.00019887,0.00015708,0.00014392,0.00019069,0.0 0005585,-0.00019540,0.00000579,0.00001370,0.00006530,0.00000148,0.0000 0778,0.00000457,-0.00006706,0.00003132,-0.00006087,0.00002771,0.000066 89,-0.00001794,-0.00008872,0.00168576,-0.00142708,-0.00553205,-0.00021 224,0.00081845,-0.00079126,-0.00000316,-0.00002781,-0.00001104,-0.0000 0240,0.00008186,0.00005999,-0.00016095,-0.00004901,0.00006815,-0.00021 248,0.00033333,-0.00036339,0.00039696,-0.00016083,0.00022234,-0.000000 67,0.00001352,-0.00010213,-0.00002122,0.00024941,0.00017996,-0.0000079 7,-0.00046803,0.00010400,0.00013886,0.00090675,0.00015553,-0.00039892, -0.00054012,-0.00050817,0.00005164,-0.00078980,0.00009801,0.00036063,0 .00154196,-0.00051563,0.00073328,-0.00095765,-0.00272439,-0.00186403,0 .01659646,-0.00168549,-0.00196500,-0.21156697,0.13042240,-0.10920302,0 .72975881,0.00010442,0.00129705,0.00010619,-0.00019056,-0.00035688,-0. 00031524,0.00032440,0.00023715,0.00040813,0.00012033,-0.00013022,0.000 09887,0.00001840,0.00006059,-0.00000580,0.00000751,-0.00001081,-0.0000 2948,0.00003563,-0.00004406,0.00001297,-0.00000591,0.00000029,-0.00002 040,-0.00093776,-0.00390927,0.00367862,0.00046112,-0.00087087,-0.00292 550,-0.00000278,-0.00000736,0.00001753,-0.00001131,0.00004525,0.000034 65,-0.00006101,0.00001465,0.00014814,-0.00042323,0.00009696,-0.0006418 1,0.00053134,0.00001423,0.00052394,-0.00002751,-0.00010091,-0.00016376 ,-0.00002449,0.00040743,0.00026441,0.00002009,-0.00086469,0.00023311,0 .00028993,0.00168919,0.00031887,-0.00078103,-0.00098950,-0.00100535,-0 .00022712,-0.00076803,0.00134797,0.00178514,-0.00054478,-0.00478369,-0 .00033930,0.00174555,-0.00135323,0.00588923,0.01531523,-0.03599850,0.0 2244845,0.07528451,-0.23607391,-0.11313828,0.00239811,0.67339977,0.000 17317,0.00009712,-0.00004933,-0.00001241,-0.00003091,-0.00002343,0.000 03113,0.00001654,0.00003429,0.00000330,0.00001110,0.00000654,-0.000001 82,0.00000373,-0.00000137,0.00000057,0.00000058,-0.00000388,0.00000332 ,-0.00000414,0.00000262,0.00000480,-0.00000248,-0.00000540,0.00034047, -0.00005102,0.00060038,0.00187452,-0.00093340,-0.00152490,-0.00000014, -0.00000244,0.00000049,0.00000033,0.00000580,0.00000439,-0.00000885,-0 .00000716,-0.00000373,0.00010410,-0.00004112,-0.00001564,0.00002236,0. 00004813,0.00007605,-0.00001225,-0.00002473,-0.00000941,0.00000620,0.0 0002657,0.00001204,0.00000821,-0.00007294,0.00002413,0.00002835,0.0001 4917,0.00002566,-0.00006842,-0.00008427,-0.00008846,-0.00020823,-0.000 01427,0.00006718,-0.00042100,-0.00017209,-0.00057295,-0.00019323,0.000 23790,0.00005879,0.00635578,0.00043034,-0.00027078,0.00605857,-0.01730 935,0.01389234,-0.07997736,0.03827739,0.06128394,0.17186677,-0.0001090 8,-0.00008779,0.00007936,0.00005670,0.00011345,0.00009578,-0.00010611, -0.00006716,-0.00013393,-0.00002255,0.00003813,-0.00007432,-0.00000293 ,-0.00001595,0.00002316,-0.00000132,0.00000713,-0.00000019,-0.00000899 ,0.00000889,-0.00000064,0.00001213,-0.00000357,-0.00000687,0.00045384, 0.00065393,-0.00102975,-0.00231002,0.00259141,0.01004089,0.00000064,-0 .00000265,-0.00000891,0.00000396,-0.00000528,-0.00000161,-0.00000516,- 0.00001312,-0.00004509,0.00013863,-0.00002349,0.00019407,-0.00014463,- 0.00003975,-0.00015968,0.00001435,0.00004477,0.00004920,0.00000572,-0. 00012457,-0.00007582,-0.00001114,0.00027475,-0.00007662,-0.00009562,-0 .00053261,-0.00010452,0.00024935,0.00031063,0.00031987,0.00005598,0.00 021159,-0.00033581,-0.00075369,0.00037520,0.00142970,0.00012763,-0.001 06705,0.00007968,0.00020692,-0.00193339,0.00663406,-0.00715322,0.05746 603,-0.00790577,0.02445622,-0.15331585,-0.03874847,-0.08637851,0.68398 947,-0.00007522,-0.00059036,-0.00010265,0.00009855,0.00017545,0.000159 94,-0.00015005,-0.00011862,-0.00020253,-0.00005471,0.00009507,-0.00007 991,-0.00000217,-0.00003577,0.00002172,-0.00000366,0.00000320,0.000023 56,-0.00001986,0.00002880,-0.00001089,-0.00000639,0.00000397,0.0000261 3,0.00124891,-0.00007879,-0.00455470,-0.00037166,0.00350154,0.00028961 ,0.00000138,0.00000840,-0.00000581,0.00000374,-0.00003363,-0.00002441, 0.00006073,0.00000911,-0.00008578,0.00022763,-0.00006140,0.00039054,-0 .00030466,0.00006285,-0.00025697,-0.00000252,0.00002916,0.00008415,0.0 0002350,-0.00021406,-0.00014497,-0.00000099,0.00042889,-0.00011070,-0. 00013158,-0.00083252,-0.00015198,0.00037375,0.00048974,0.00049652,0.00 021557,0.00035951,-0.00105920,-0.00078931,0.00067042,0.00208184,0.0000 2811,-0.00007336,0.00088638,-0.00038471,0.00510950,0.00409397,0.006277 78,0.03764959,-0.05471938,0.07245516,-0.10348914,-0.32133109,-0.113690 80,-0.05343304,0.72413236,0.00000968,-0.00009543,0.00013660,0.00006213 ,0.00010723,0.00009957,-0.00009158,-0.00007360,-0.00011334,-0.00004492 ,0.00005699,-0.00000176,-0.00000669,-0.00002426,-0.00000579,-0.0000033 0,0.00000031,0.00002096,-0.00001355,0.00002101,-0.00000785,-0.00001363 ,0.00000373,0.00002399,-0.00009013,0.00029292,-0.00078417,0.01491288,0 .00366539,0.01064789,0.00000124,0.00000763,-0.00000076,0.00000251,-0.0 0002604,-0.00002047,0.00004341,0.00000987,-0.00003981,0.00010838,-0.00 004932,0.00017053,-0.00017779,0.00002526,-0.00014753,0.00000454,0.0000 1623,0.00005000,0.00000701,-0.00012527,-0.00008570,-0.00000271,0.00025 469,-0.00006477,-0.00008161,-0.00049888,-0.00008978,0.00022464,0.00029 365,0.00029052,0.00007754,0.00019462,-0.00035085,-0.00016173,0.0001013 0,0.00063591,-0.00007783,-0.00001469,0.00017330,-0.00069077,-0.0001644 2,0.00057170,-0.00661888,0.00346351,-0.00483867,0.00240322,0.00943744, 0.01299012,-0.07227739,0.05280307,0.00857211,0.17507689,0.00002897,0.0 0027126,0.00041455,-0.00014206,-0.00024574,-0.00022726,0.00020491,0.00 016438,0.00026207,0.00005722,-0.00017877,0.00009580,0.00000713,0.00005 838,-0.00003389,0.00000606,-0.00000193,-0.00004677,0.00003057,-0.00004 988,0.00002034,0.00003285,-0.00001029,-0.00005762,-0.00079785,-0.00021 356,0.00249927,0.00365980,0.01588427,-0.01589633,-0.00000258,-0.000018 02,0.00000158,-0.00000427,0.00006171,0.00004406,-0.00011220,-0.0000291 5,0.00009758,-0.00024772,0.00018691,-0.00045256,0.00042308,-0.00009034 ,0.00033479,-0.00000502,-0.00003207,-0.00011618,-0.00002434,0.00029430 ,0.00019971,0.00000241,-0.00058700,0.00014675,0.00018297,0.00113893,0. 00020581,-0.00050844,-0.00067019,-0.00066446,-0.00019774,-0.00051186,0 .00096735,0.00069789,-0.00000166,-0.00190165,0.00010100,-0.00046028,-0 .00118734,0.00034562,-0.00058248,-0.00109037,0.00311296,-0.05512020,0. 02418707,0.01958566,-0.00864372,-0.07875598,0.04215681,-0.31804157,0.0 1365772,-0.08806162,0.65770066,0.00032431,0.00009420,-0.00098966,-0.00 017245,-0.00029959,-0.00027719,0.00025933,0.00020948,0.00031298,0.0001 4682,-0.00009441,-0.00007759,0.00002624,0.00006078,0.00006217,0.000009 83,-0.00000070,-0.00005724,0.00003682,-0.00005512,0.00001847,0.0000314 0,-0.00000748,-0.00005956,0.00016280,-0.00132312,0.00094315,0.01063128 ,-0.01585603,-0.01968590,-0.00000368,-0.00001973,0.00000364,-0.0000087 9,0.00006684,0.00005653,-0.00010361,-0.00001342,0.00010892,-0.00031339 ,0.00004347,-0.00041124,0.00046753,-0.00002955,0.00040526,-0.00001966, -0.00005384,-0.00013791,-0.00001295,0.00034572,0.00023522,0.00000962,- 0.00070879,0.00017845,0.00023428,0.00138700,0.00025864,-0.00063302,-0. 00081737,-0.00080877,-0.00010575,-0.00046356,0.00080537,0.00017206,-0. 00055237,-0.00112486,-0.00019158,0.00063581,0.00011820,0.00032266,0.00 067986,-0.00237387,-0.00450678,0.02386580,-0.00448746,0.00487983,-0.03 238061,0.01172101,0.01780623,-0.03834931,-0.11477669,-0.10828916,-0.01 244115,0.66198883,-0.00040266,0.00007582,-0.00054045,0.00000110,-0.000 00029,0.00000041,0.00000574,0.00000286,0.00000156,0.00003992,0.0000273 3,-0.00003453,-0.00000064,-0.00000513,0.00002933,0.00000076,0.00000100 ,-0.00000013,0.00000046,0.00000138,-0.00000088,0.00000041,-0.00000004, 0.00000127,-0.00026580,-0.00050313,-0.00043625,0.00137888,0.00078262,- 0.00058167,-0.00000012,0.00000003,0.00000010,-0.00000031,-0.00000099,0 .00000131,0.00000683,-0.00000110,-0.00000784,0.00002340,-0.00004289,0. 00002787,-0.00000568,0.00003376,0.00001376,-0.00000387,-0.00000755,0.0 0000456,0.00000474,-0.00000563,-0.00000419,0.00000482,0.00000055,0.000 00376,0.00000213,0.00001069,-0.00000151,-0.00000932,-0.00000898,-0.000 00786,-0.00007291,0.00003843,-0.00008930,0.00017198,-0.00015193,0.0002 7075,-0.00011453,0.00050974,0.00092447,0.00636219,0.00150377,-0.000430 83,0.00187882,0.01870789,0.00446771,-0.00752059,-0.00244131,0.00993366 ,0.01187440,-0.00419419,-0.01041646,-0.06540605,0.00885860,0.01216773, 0.17625470,-0.00019456,-0.00011396,-0.00005694,0.00003613,0.00005695,0 .00005591,-0.00003978,-0.00003709,-0.00005057,0.00000322,0.00009161,-0 .00006929,0.00000616,-0.00001957,0.00001876,-0.00000180,-0.00000083,0. 00001786,-0.00000827,0.00001633,-0.00000719,-0.00001541,0.00000420,0.0 0002390,-0.00064536,0.00080841,0.00097673,0.00215261,-0.00501252,-0.00 496164,0.00000070,0.00000752,0.00000171,0.00000047,-0.00002165,-0.0000 1504,0.00003982,0.00001455,-0.00002213,0.00005154,-0.00008782,0.000093 36,-0.00010758,0.00005323,-0.00006677,-0.00000310,-0.00000267,0.000029 06,0.00000762,-0.00007192,-0.00005233,0.00000270,0.00013375,-0.0000295 5,-0.00003826,-0.00025398,-0.00004507,0.00010464,0.00014693,0.00013894 ,-0.00000007,0.00014691,-0.00016376,0.00009800,0.00007849,-0.00010013, 0.00038864,0.00004443,-0.00126334,0.00170985,-0.00629917,0.00167942,0. 00951282,-0.00691796,-0.03411451,-0.00305282,-0.00184346,0.01063019,0. 00478425,-0.03978112,0.01774066,-0.00199040,-0.21074746,0.13254430,-0. 10657351,0.73662754,-0.00042078,-0.00008733,0.00146943,-0.00002370,-0. 00002631,-0.00003197,0.00000303,0.00001402,0.00001441,-0.00005295,-0.0 0017076,0.00015101,-0.00001339,0.00002589,-0.00007853,0.00000019,0.000 00283,-0.00002291,0.00000788,-0.00002212,0.00001429,0.00003541,-0.0000 1187,-0.00004284,-0.00046368,0.00046977,-0.00033614,-0.00173305,0.0015 7068,0.00825903,-0.00000045,-0.00001226,-0.00000836,0.00000361,0.00003 284,0.00001747,-0.00008156,-0.00004094,0.00001222,-0.00000006,0.000255 40,-0.00014601,0.00011638,-0.00013174,0.00002259,0.00001641,0.00003220 ,-0.00001837,-0.00001725,0.00004802,0.00003973,-0.00001147,-0.00005966 ,0.00000698,0.00000106,0.00010579,0.00000593,-0.00002496,-0.00006226,- 0.00004842,-0.00008340,-0.00025642,0.00023507,0.00039946,0.00102390,-0 .00023028,0.00053401,-0.00190563,-0.00164412,-0.00021580,0.00321696,0. 00606847,0.01174639,-0.07950853,0.01408065,0.01057739,0.00819026,-0.06 248350,-0.01810408,0.06093580,0.04429523,0.02136597,0.08059484,-0.2278 8854,-0.11370876,0.00738176,0.66747631,-0.00022704,0.00037772,0.000619 26,0.00002913,0.00004995,0.00004617,-0.00004335,-0.00003728,-0.0000515 2,-0.00005044,-0.00001283,0.00007102,-0.00001307,-0.00000729,-0.000031 11,-0.00000161,0.00000180,0.00000457,-0.00000390,0.00000486,0.00000133 ,0.00000728,-0.00000146,-0.00000029,0.00012635,0.00192080,0.00076278,- 0.00148446,0.00011192,0.00036638,0.00000035,-0.00000081,-0.00000328,0. 00000259,-0.00000402,-0.00000658,-0.00000820,-0.00000954,-0.00002840,0 .00015519,0.00003562,0.00005384,-0.00007722,-0.00002563,-0.00005685,0. 00000546,0.00001258,0.00001778,0.00000021,-0.00005403,-0.00003711,-0.0 0000413,0.00011710,-0.00003260,-0.00003612,-0.00024011,-0.00004256,0.0 0010845,0.00014159,0.00013931,-0.00002046,0.00000217,-0.00011433,-0.00 022855,0.00046615,-0.00041172,0.00141339,-0.00105307,0.00066071,0.0017 6125,0.01017993,0.00559813,-0.07808544,0.03930959,0.02010621,0.0106506 9,0.00407362,-0.01800538,-0.00993315,0.01204034,0.00905034,0.00671110, -0.01614442,0.01419927,-0.08106372,0.03880670,0.06229666,0.17582836,0. 00027688,-0.00004885,-0.00173355,0.00001798,0.00000172,0.00001820,0.00 002151,-0.00001241,0.00001057,0.00003836,0.00016164,-0.00007516,0.0000 1193,-0.00003216,0.00006294,-0.00000076,-0.00000888,0.00003768,-0.0000 0929,0.00003009,-0.00001997,-0.00005683,0.00001666,0.00006709,0.000307 98,-0.00319310,0.00251007,0.00015501,0.00000016,-0.00177762,0.00000052 ,0.00002014,0.00001673,-0.00000581,-0.00004792,-0.00003021,0.00012397, 0.00006408,-0.00000276,0.00000896,-0.00032464,0.00015045,-0.00013561,0 .00020834,0.00003461,-0.00002879,-0.00006888,0.00001234,0.00002434,-0. 00003166,-0.00003588,0.00002388,0.00000285,0.00001623,0.00002602,0.000 00277,0.00001833,-0.00002427,0.00000799,-0.00001656,0.00002160,0.00041 069,-0.00005344,-0.00030631,-0.00208521,0.00041410,-0.00060456,0.00467 138,0.00342204,0.00721984,-0.01302774,-0.02089229,0.05106356,-0.312201 87,-0.04251913,-0.00416311,-0.03766372,0.05748833,0.01177893,-0.037560 90,-0.02941028,-0.00675814,0.05512709,-0.00824588,0.02540000,-0.156144 77,-0.04095976,-0.08482804,0.67916619,0.00021949,-0.00110838,-0.002315 86,-0.00012430,-0.00021968,-0.00020207,0.00020878,0.00017429,0.0002472 1,0.00017804,0.00010615,-0.00030054,0.00005320,0.00003063,0.00015158,0 .00000859,0.00000285,-0.00004122,0.00002752,-0.00003561,0.00001108,0.0 0001817,-0.00000445,-0.00003522,0.00141359,-0.00368323,-0.00109095,0.0 0043633,-0.00179007,-0.00193154,-0.00000324,-0.00001440,0.00000216,-0. 00000861,0.00004343,0.00004494,-0.00006812,0.00000822,0.00008114,-0.00 023073,-0.00015486,-0.00026044,0.00032797,0.00002903,0.00031787,-0.000 02153,-0.00004769,-0.00010070,-0.00000293,0.00024931,0.00016638,0.0000 0845,-0.00052627,0.00013411,0.00018302,0.00104605,0.00019854,-0.000498 89,-0.00062581,-0.00062449,-0.00013943,-0.00018465,0.00071775,-0.00011 621,-0.00143241,-0.00029127,0.00135567,0.00204417,-0.00358572,0.008823 00,-0.03657495,-0.00946135,0.00981337,0.01400330,-0.12199586,-0.011191 92,0.01873520,0.04417350,0.00944143,-0.03119194,-0.02449523,0.00651225 ,0.03732385,-0.05530199,0.07307340,-0.10511017,-0.32230343,-0.11761199 ,-0.04495853,0.73399049,-0.00000525,0.00000660,-0.00011306,-0.00005712 ,-0.00009619,-0.00009048,0.00007720,0.00006293,0.00009570,0.00003949,- 0.00005152,-0.00000471,0.00000793,0.00002133,0.00000760,0.00000291,-0. 00000093,-0.00001954,0.00001116,-0.00001871,0.00000571,0.00000883,-0.0 0000252,-0.00002056,0.00013108,-0.00021506,0.00044954,-0.11441552,0.10 237623,0.27092794,-0.00000109,-0.00000614,0.00000178,-0.00000271,0.000 02237,0.00001862,-0.00003233,-0.00000412,0.00003918,-0.00011735,0.0000 4246,-0.00014494,0.00015357,-0.00002314,0.00012367,-0.00000496,-0.0000 1344,-0.00004516,-0.00000389,0.00011162,0.00007853,0.00000240,-0.00022 434,0.00005631,0.00007237,0.00043736,0.00008035,-0.00019478,-0.0002547 2,-0.00025109,-0.00001189,-0.00015783,0.00027635,0.00008483,-0.0000673 8,-0.00044761,0.00011684,0.00001645,-0.00020440,-0.00120571,0.00002988 ,-0.00057201,-0.00131440,0.00040973,0.00046120,0.00747253,0.00258653,- 0.00040481,-0.00266851,0.00779070,0.01012053,-0.07418208,0.02212970,0. 05201462,-0.00072164,-0.00170054,0.00878982,0.00789893,-0.00059235,0.0 0007159,0.18509528,-0.00009763,0.00008142,0.00026319,0.00006622,0.0001 1326,0.00010610,-0.00009371,-0.00007512,-0.00011184,-0.00004756,0.0000 4475,0.00002000,-0.00000860,-0.00002330,-0.00001736,-0.00000419,0.0000 0010,0.00002475,-0.00001413,0.00002253,-0.00000736,-0.00001357,0.00000 368,0.00002625,-0.00002753,0.00039930,-0.00021581,0.10238551,-0.178788 51,-0.37206191,0.00000150,0.00000850,-0.00000144,0.00000329,-0.0000275 3,-0.00002350,0.00004132,0.00000661,-0.00004196,0.00010988,-0.00003136 ,0.00014804,-0.00017507,0.00001257,-0.00014826,0.00000716,0.00001878,0 .00005222,0.00000306,-0.00013028,-0.00009073,-0.00000419,0.00026430,-0 .00006615,-0.00008641,-0.00051573,-0.00009347,0.00023104,0.00030160,0. 00029487,0.00003987,0.00017177,-0.00026372,-0.00007073,0.00009316,0.00 031547,0.00001161,-0.00012635,0.00015862,-0.00029038,-0.00016964,0.000 28977,0.00033162,-0.00325703,-0.00000309,0.00221127,-0.00653146,0.0014 1584,0.01055392,-0.01369721,-0.03833980,0.02209608,-0.10985870,-0.0633 3960,-0.00455371,0.01652106,0.00849874,-0.00007144,0.00001516,0.006966 29,-0.13122001,0.29429472,-0.00019903,-0.00004133,0.00047903,0.0001861 9,0.00031913,0.00029827,-0.00026552,-0.00021304,-0.00032071,-0.0001284 0,0.00013633,0.00003501,-0.00002274,-0.00006688,-0.00003649,-0.0000112 0,0.00000073,0.00006796,-0.00003957,0.00006320,-0.00002100,-0.00003768 ,0.00001039,0.00007319,0.00015124,0.00086960,-0.00110137,0.27093394,-0 .37205691,-1.02116261,0.00000406,0.00002334,-0.00000405,0.00000883,-0. 00007703,-0.00006467,0.00011808,0.00002054,-0.00012000,0.00031600,-0.0 0010589,0.00044361,-0.00049980,0.00004549,-0.00042004,0.00001878,0.000 05186,0.00014768,0.00001153,-0.00036879,-0.00025561,-0.00001068,0.0007 4726,-0.00018708,-0.00024365,-0.00145741,-0.00026530,0.00065473,0.0008 5399,0.00083851,0.00012953,0.00049915,-0.00082375,-0.00034503,0.000137 38,0.00132035,0.00000232,-0.00008998,0.00050682,-0.00042728,-0.0007491 7,0.00093574,0.00037424,-0.00002016,-0.00336330,-0.00018205,-0.0005400 9,0.00887540,0.00786952,-0.02493820,-0.01574985,0.05201510,-0.06336540 ,-0.25489265,0.01105104,-0.00483658,-0.04758932,-0.00012947,0.00887435 ,0.00162907,-0.33956681,0.45641558,1.32916550,0.00000730,-0.00000997,0 .00001237,-0.00001498,-0.00001247,-0.00003009,-0.00003229,-0.00002498, -0.00003918,0.00003292,-0.00005567,-0.00005479,-0.00000283,-0.00000831 ,-0.00000650,-0.00287878,0.00022037,0.00005244,-0.00479404,-0.00096664 ,0.00060105,0.00672244,-0.00064291,0.00062893,-0.00001974,0.00000206,0 .00000444,0.00000022,-0.00000056,-0.00000173,-0.03826679,-0.01920982,0 .03596193,0.00576382,-0.00006003,0.00104743,0.00192876,-0.00014184,0.0 0059782,0.00019996,0.00001771,-0.00057578,-0.00004959,-0.00004664,-0.0 0001340,-0.00002090,0.00002565,-0.00001065,0.00002809,-0.00001907,0.00 004134,0.00001789,0.00002400,-0.00002071,0.00000536,-0.00003578,-0.000 00840,0.00004128,0.00004880,0.00005450,0.00006990,0.00007160,0.0000370 4,0.00000953,-0.00000864,-0.00003887,0.00000254,-0.00001479,-0.0000208 7,0.00000302,0.00002854,-0.00000090,0.00000273,-0.00000064,-0.00000062 ,0.00000032,-0.00000225,-0.00000100,-0.00000033,0.00000003,0.00000074, 0.00000073,-0.00000158,-0.00000173,-0.00000017,0.00000055,-0.00000100, -0.00000023,0.00000127,-0.00000099,-0.00000043,0.00000077,0.00000210,0 .03069883,-0.00000030,-0.00000142,-0.00000646,-0.00000500,-0.00000544, -0.00000675,0.00000539,-0.00001164,-0.00000760,-0.00005931,0.00005165, 0.00006969,0.00000305,0.00001720,0.00001282,-0.00365039,-0.01165049,0. 02679489,0.00251125,0.01194559,-0.01507156,0.00054600,-0.00017454,-0.0 0557306,-0.00000066,0.00000296,-0.00000656,-0.00000022,0.00000020,0.00 000072,-0.01930045,-0.12472006,0.12571230,-0.00047670,-0.00694998,-0.0 0041755,-0.00018951,0.00120783,-0.00038065,-0.00008343,-0.00008418,-0. 00004410,0.00000771,0.00000411,0.00000320,-0.00000307,-0.00001204,-0.0 0000614,0.00001335,0.00000195,0.00001453,0.00000292,0.00001534,0.00000 062,-0.00001302,-0.00002264,0.00000080,0.00000198,0.00002818,0.0000051 5,0.00002047,0.00001755,0.00000116,0.00000198,-0.00000513,0.00000779,0 .00000043,0.00000210,0.00000322,-0.00000064,-0.00000501,0.00000162,0.0 0000040,-0.00000038,-0.00000240,-0.00000022,-0.00000005,0.00000118,0.0 0000012,-0.00000041,-0.00000047,-0.00000022,0.00000042,0.00000074,0.00 000005,0.00000003,-0.00000033,-0.00000027,0.00000067,0.00000064,0.0000 0029,-0.00000034,-0.00000093,0.02070592,0.12990306,-0.00000399,-0.0000 2253,0.00002585,0.00002906,0.00003539,0.00004307,0.00002563,-0.0000369 1,-0.00001955,0.00008251,0.00003881,-0.00004310,-0.00000344,-0.0000012 0,-0.00000748,-0.00092018,-0.00076198,0.00507689,0.00221925,0.01399139 ,-0.01825386,0.00143563,-0.00327312,-0.00344424,-0.00001358,0.00000143 ,-0.00000314,0.00000082,-0.00000125,-0.00000308,0.03555040,0.12271334, -0.28694797,0.00048534,-0.00149701,0.00112125,-0.00020349,0.00109448,0 .00019295,-0.00007747,-0.00001199,-0.00018888,-0.00004292,0.00000782,- 0.00002447,-0.00000311,-0.00001487,-0.00001239,-0.00000757,-0.00004370 ,-0.00003618,0.00000444,0.00005670,0.00000603,-0.00002229,-0.00011555, -0.00001676,0.00000727,0.00009270,0.00004685,0.00007278,0.00005008,0.0 0008762,0.00000940,-0.00000217,-0.00002743,0.00000447,-0.00002032,-0.0 0001814,0.00000112,0.00003795,0.00000173,0.00000141,-0.00000211,-0.000 00200,0.00000075,-0.00000409,-0.00000122,-0.00000009,-0.00000033,0.000 00111,0.00000125,-0.00000251,-0.00000357,-0.00000011,0.00000103,-0.000 00109,0.00000041,0.00000235,-0.00000307,-0.00000109,0.00000145,0.00000 393,-0.03885496,-0.13234834,0.30230691,0.00000476,-0.00003073,0.000107 94,0.00002972,0.00001438,0.00003622,-0.00002980,-0.00002662,-0.0000241 5,-0.00069445,-0.00059314,0.00027734,-0.00006561,-0.00015735,0.0000501 0,-0.00347971,-0.00199823,0.00017052,0.00610884,0.00038038,0.00089157, -0.00146027,-0.00007395,-0.00143353,-0.00000198,-0.00001968,0.00001264 ,0.00000157,-0.00000269,-0.00000730,0.00666806,-0.00045858,0.00115833, -0.03392392,-0.02981617,0.01775970,-0.00100001,-0.00017955,0.00031535, 0.00034109,0.00116080,0.00010762,0.00001545,-0.00009101,-0.00000888,0. 00009508,0.00001803,0.00002246,-0.00006426,-0.00001084,-0.00006429,0.0 0000038,-0.00002369,-0.00000306,-0.00000420,-0.00002613,0.00000676,0.0 0005508,0.00001224,0.00004671,-0.00012819,-0.00016571,0.00008173,0.000 03084,0.00002197,-0.00001994,-0.00000346,-0.00003817,-0.00004359,-0.00 000707,0.00006524,-0.00000929,0.00000084,-0.00000190,0.00001039,0.0000 0151,-0.00000628,-0.00000742,-0.00000059,0.00000140,0.00000339,0.00000 300,-0.00000522,-0.00000909,-0.00000089,0.00000112,0.00000066,0.000002 02,-0.00000026,-0.00000917,-0.00000245,0.00000355,0.00000951,0.0008198 4,-0.00011289,0.00005835,0.02681028,-0.00000265,0.00003873,-0.00012793 ,-0.00004098,-0.00003842,-0.00005940,0.00002293,0.00005047,0.00003620, -0.00075800,0.00042495,0.00077183,-0.00004864,0.00025771,0.00015304,0. 00055318,0.00632215,0.00040352,-0.00019983,-0.00178425,-0.00242827,-0. 00229547,-0.01681872,0.01560637,-0.00000354,0.00001099,-0.00000217,-0. 00000203,0.00000249,0.00000716,-0.00024459,0.00060676,-0.00187204,-0.0 2866761,-0.29418194,0.12484286,-0.00006787,-0.00009798,0.00063892,0.00 006512,-0.00097762,-0.00019516,-0.00003605,0.00008591,-0.00001890,-0.0 0005292,-0.00000440,-0.00002108,0.00004210,0.00005803,0.00008298,-0.00 001748,-0.00002339,-0.00000965,0.00001710,0.00008067,-0.00000782,-0.00 007247,-0.00006737,-0.00005628,0.00006948,0.00015605,-0.00005122,-0.00 003004,-0.00001361,0.00000225,0.00000573,0.00003731,0.00003765,0.00000 598,-0.00006431,0.00001096,-0.00000008,0.00000373,-0.00000757,-0.00000 220,0.00000713,0.00000638,0.00000025,-0.00000115,-0.00000311,-0.000002 84,0.00000518,0.00000878,0.00000053,-0.00000128,-0.00000023,-0.0000022 2,-0.00000075,0.00000879,0.00000274,-0.00000343,-0.00000926,-0.0000422 5,0.00046937,0.00005938,0.03189824,0.30533952,0.00000715,0.00000699,-0 .00002092,-0.00001466,-0.00002452,-0.00002343,-0.00000113,0.00001984,0 .00000946,0.00074723,-0.00009826,-0.00078578,0.00002037,0.00015507,0.0 0000905,0.00204681,0.02622479,-0.00902792,0.00064369,-0.00443907,-0.00 074425,-0.00202936,-0.01749323,0.01234487,-0.00000781,0.00000471,0.000 02003,-0.00000094,0.00000114,0.00000296,0.00167138,0.00024931,-0.00619 815,0.01658160,0.13086743,-0.12724379,-0.00011943,0.00028212,0.0008704 1,-0.00011081,-0.00028259,0.00003859,0.00001976,0.00007103,0.00002918, 0.00001432,0.00000971,-0.00003140,-0.00000336,0.00003572,0.00002040,0. 00000038,-0.00004382,-0.00000228,0.00000356,0.00007714,0.00001486,-0.0 0003138,-0.00003589,-0.00005747,0.00000633,0.00008401,-0.00001133,-0.0 0000540,-0.00002476,-0.00000743,0.00000219,0.00000056,-0.00002584,0.00 000043,0.00000993,-0.00000179,0.00000202,0.00000112,-0.00000308,-0.000 00072,0.00000124,0.00000164,-0.00000002,0.00000010,-0.00000070,-0.0000 0083,0.00000095,0.00000333,0.00000028,-0.00000032,-0.00000134,-0.00000 122,0.00000095,0.00000387,0.00000114,-0.00000146,-0.00000382,0.0000935 6,0.00147274,0.00037053,-0.01929914,-0.13732715,0.13052452,0.00003045, 0.00010362,-0.00021306,-0.00168045,-0.00029430,0.00301717,-0.00011476, -0.00129540,-0.00028729,-0.00101744,0.00053152,-0.00025719,0.00132066, 0.00015444,-0.00092830,0.00011072,-0.00001905,0.00006420,-0.00000439,0 .00003261,-0.00004982,0.00024441,-0.00017716,-0.00001018,-0.00005790,0 .00001348,-0.00014326,-0.00000409,0.00000447,0.00001195,-0.00005263,-0 .00000061,0.00008198,-0.00017439,0.00018181,0.00004348,-0.00044111,0.0 0028956,-0.00070155,-0.00134393,-0.00067509,0.00217053,0.00197057,-0.0 1591285,0.00189741,-0.03745917,-0.00532860,-0.01260886,0.00440518,0.01 384722,0.00010084,0.00133368,0.00169728,-0.00271083,0.00062552,-0.0002 8042,-0.00083586,0.00070856,0.00034677,-0.00471354,0.00044884,-0.00006 513,0.00002558,-0.00021628,-0.00003812,0.00022170,-0.00002380,0.000130 16,0.00012488,0.00004274,-0.00023654,0.00005407,0.00000932,0.00000984, -0.00000401,-0.00000375,0.00001623,0.00001174,-0.00000148,-0.00000172, -0.00000741,-0.00000558,0.00001199,0.00001575,-0.00000071,-0.00000307, 0.00000357,-0.00000474,-0.00000762,0.00001468,0.00000542,-0.00000550,- 0.00001569,0.00000681,0.00001033,-0.00001188,-0.00009168,0.00006825,-0 .00000395,0.03153109,0.00001788,-0.00002486,0.00009646,-0.00032662,0.0 0130406,-0.00052505,-0.00019338,-0.00058211,-0.00000820,0.00289386,0.0 0065246,0.00389458,-0.00015448,0.00146592,-0.00006778,0.00008970,-0.00 002541,0.00009413,-0.00004513,0.00003418,-0.00001352,0.00004105,-0.000 04605,0.00007718,-0.00001251,-0.00008219,0.00026049,0.00000608,-0.0000 0761,-0.00002044,-0.00004774,-0.00002686,0.00004165,-0.00002458,0.0000 5940,-0.00006070,0.00011068,0.00002439,-0.00023736,0.00002946,-0.00278 557,0.00032206,0.00021828,-0.00952373,0.00016090,-0.00670126,-0.350339 56,-0.00452053,-0.00305214,-0.01238506,-0.00350424,0.00145358,-0.00079 027,0.00213905,0.00050011,0.00122755,0.00045275,-0.00115110,0.00060280 ,-0.00183996,-0.00026158,-0.00010947,0.00026491,0.00011923,-0.00000243 ,-0.00017771,0.00008133,-0.00020583,-0.00040566,-0.00005543,0.00049295 ,-0.00002236,-0.00000202,0.00000741,0.00002548,0.00000712,-0.00002126, -0.00002953,-0.00000146,0.00000869,0.00001664,0.00000992,-0.00002377,- 0.00002541,0.00000035,0.00000604,-0.00000722,0.00000467,0.00000721,-0. 00001595,-0.00000864,0.00000949,0.00002735,0.00000409,0.00000345,-0.00 000111,-0.00001354,0.00002767,-0.00000778,0.00647519,0.37147635,-0.000 05708,0.00008082,-0.00025635,0.00300293,-0.00069352,0.00020434,-0.0007 5366,-0.00142119,-0.00016610,-0.00055406,0.00116808,-0.00109808,-0.000 86136,0.00112311,-0.00403282,-0.00005799,0.00000131,-0.00012151,0.0000 0991,-0.00003406,0.00001444,-0.00008133,-0.00004304,-0.00003855,0.0000 2969,0.00001069,-0.00002932,-0.00000289,0.00000414,0.00001084,0.000004 54,0.00003267,-0.00006712,0.00008889,-0.00001532,0.00015210,0.00013807 ,0.00010240,0.00053782,0.00154170,-0.00148045,-0.00022219,0.00181897,- 0.01885384,0.00382643,-0.01235670,-0.00824482,-0.04773484,0.00109394,0 .02214897,0.00478023,-0.00371382,0.00247333,-0.00181041,-0.00134023,-0 .00046075,-0.00071115,-0.00386427,-0.00099948,-0.00053048,0.00031893,0 .00029577,-0.00041042,-0.00011364,-0.00007715,0.00005347,0.00003792,0. 00005625,0.00000473,0.00001526,-0.00008192,0.00003157,-0.00000340,0.00 000782,-0.00001975,-0.00000339,0.00000802,0.00001002,0.00000096,-0.000 00095,-0.00000450,-0.00000436,0.00000617,0.00001405,0.00000190,-0.0000 0086,-0.00000322,-0.00000452,0.00000152,0.00001703,0.00000395,-0.00000 539,-0.00001430,0.00000020,0.00000197,-0.00000344,-0.00002613,0.000039 59,0.00002459,0.01556126,0.00366192,0.04741960,0.00013766,0.00033301,0 .00002541,-0.00084583,0.00060358,0.00244134,0.00000419,-0.00033007,-0. 00074952,-0.00026772,0.00002939,-0.00004004,0.00003797,-0.00007772,0.0 0010566,0.00002329,0.00004866,-0.00003578,-0.00007315,0.00001331,0.000 00063,-0.00014866,0.00003457,0.00003337,0.00011898,-0.00007967,-0.0008 5904,-0.00000357,0.00000424,0.00001149,-0.00000151,-0.00001944,-0.0001 0302,-0.00004148,0.00002072,0.00000742,-0.00012303,-0.00060726,0.00034 773,0.00218660,0.00029702,-0.00155250,0.00028123,-0.00277612,0.0033198 4,0.00174245,0.00007969,-0.00222905,0.00348787,-0.00426545,-0.00375302 ,-0.13474172,0.08554486,-0.11157439,-0.01185648,0.00043336,-0.01152126 ,0.00174651,0.00381957,-0.00592108,-0.00135383,0.00132769,-0.00171910, -0.00097677,-0.00049778,0.00099043,-0.00011262,0.00028373,0.00019283,0 .00007995,-0.00060371,0.00021028,0.00003618,0.00001736,-0.00000191,-0. 00000465,0.00001703,0.00001948,-0.00000372,-0.00000395,-0.00001708,-0. 00000630,0.00001866,0.00001470,-0.00000302,-0.00000597,0.00001040,-0.0 0000189,-0.00001441,0.00000689,0.00000544,-0.00000508,-0.00001547,-0.0 0001163,-0.00000142,-0.00000248,0.00000740,0.00000092,0.00000288,0.000 04150,-0.00001775,-0.00001941,0.14031419,0.00006058,0.00002138,-0.0000 8919,-0.00015229,0.00317157,0.00014723,-0.00020736,0.00043658,-0.00061 185,0.00013063,0.00002573,0.00022670,0.00002235,0.00007408,-0.00015046 ,0.00000568,0.00001621,-0.00002760,-0.00000522,-0.00000421,0.00001121, 0.00003475,-0.00002387,-0.00002658,0.00002328,0.00005572,-0.00010917,- 0.00000389,0.00000483,0.00001330,-0.00001012,-0.00001646,-0.00000618,- 0.00001146,0.00002788,0.00002852,-0.00005999,0.00001934,-0.00004879,0. 00000150,-0.00010398,0.00018553,-0.00086943,-0.00070992,-0.00129389,-0 .00021265,-0.00544175,-0.00021406,0.01945566,-0.01186023,0.02157267,0. 07709158,-0.11868374,0.08441531,-0.00935309,0.01170846,-0.00940272,-0. 00269962,0.00010701,-0.00328247,0.00003424,0.00004875,-0.00014057,-0.0 0002640,0.00000989,0.00007614,-0.00007391,0.00009938,0.00020579,-0.000 00051,-0.00024945,0.00000805,0.00001075,-0.00000499,-0.00002135,-0.000 00544,0.00001168,0.00002001,0.00000161,-0.00000625,-0.00001017,-0.0000 0596,0.00001406,0.00001671,-0.00000041,-0.00000320,0.00000192,-0.00000 241,-0.00000077,0.00001247,0.00000535,-0.00000633,-0.00001790,0.000002 46,0.00000134,-0.00000210,-0.00000477,0.00000677,0.00000164,0.00046030 ,-0.00050000,0.00116621,-0.08362510,0.12178184,-0.00020204,-0.00031085 ,0.00046590,0.00188384,-0.00020333,-0.00095286,-0.00030947,0.00066170, 0.00020901,0.00025194,0.00002142,0.00033419,-0.00005544,0.00004570,-0. 00020111,-0.00002452,-0.00007702,0.00016461,0.00002302,0.00007112,-0.0 0003786,-0.00000133,0.00000229,0.00015689,-0.00016962,-0.00025501,0.00 126229,0.00002314,-0.00002972,-0.00007850,0.00000816,0.00008881,0.0001 2230,0.00002821,-0.00014559,-0.00011204,0.00041961,0.00056282,-0.00028 009,-0.00242598,-0.00031744,0.00037499,0.00024201,0.00060777,-0.002378 05,-0.00041140,-0.00012686,0.00377776,-0.00368913,0.00205413,0.0017921 1,-0.11526915,0.08615184,-0.16109151,-0.00927809,0.00752959,-0.0125787 1,-0.00522916,-0.00367289,0.00103335,0.00108343,-0.00125463,0.00196083 ,0.00092929,0.00030091,-0.00107045,0.00037270,-0.00076950,-0.00131445, -0.00012954,0.00182123,-0.00020911,-0.00006132,0.00001964,0.00011889,0 .00003133,-0.00007437,-0.00012027,-0.00000534,0.00003520,0.00006690,0. 00003709,-0.00008827,-0.00010033,0.00000225,0.00002223,-0.00001755,0.0 0001682,0.00001556,-0.00007110,-0.00003285,0.00003730,0.00010619,0.000 00730,0.00000297,0.00001370,-0.00000090,-0.00000926,-0.00000727,-0.000 09680,-0.00011295,0.00011298,0.13225921,-0.09267191,0.16857270,0.00384 656,0.00013173,0.00227717,-0.00009694,0.00004892,-0.00013301,-0.001390 76,-0.00085673,0.00029093,0.00278522,0.00047500,0.00215209,-0.00020706 ,0.00063281,0.00065832,0.00000218,-0.00003073,-0.00007356,0.00007353,- 0.00009768,0.00008890,0.00020792,-0.00013899,-0.00020535,-0.00422288,0 .00042584,-0.00113382,0.00000170,-0.00000186,-0.00000542,-0.00000579,- 0.00004281,-0.00001362,-0.00002776,0.00006079,-0.00008226,0.00028765,0 .00001744,-0.00096155,0.00357122,0.00716028,-0.00561231,0.00078354,-0. 00299412,0.00096504,0.00062312,0.00057103,-0.00042316,-0.00017906,0.00 038055,0.00046529,-0.00069276,0.00016349,-0.00028384,0.00048750,-0.001 31375,0.00036112,0.00085679,0.00142163,-0.00002775,-0.03897051,0.00072 776,0.00838636,0.00764493,-0.00889699,0.00008252,0.00044994,-0.0008397 3,0.00031640,0.00080837,0.00045968,0.00013021,0.00009113,0.00000481,-0 .00006573,0.00005330,-0.00000695,0.00003722,0.00000546,-0.00001781,-0. 00001011,0.00000580,0.,-0.00000214,0.00000920,0.00001804,-0.00001691,- 0.00005397,0.00000852,0.00000921,-0.00000756,0.00000147,0.00000157,-0. 00000274,-0.00000230,-0.00000597,0.00001943,-0.00000972,0.00000808,-0. 00004111,0.00002343,-0.00003948,0.00021053,-0.00000333,-0.00018656,0.0 2452947,-0.00050719,0.00024494,0.00041704,0.00010468,0.00032300,0.0002 3236,-0.00183304,-0.00405579,0.00170845,-0.00006226,0.00052080,-0.0012 5071,0.00020469,-0.00003435,0.00016721,0.00000424,0.00004917,-0.000040 63,-0.00001482,0.00000065,0.00000878,0.00014045,0.00006563,-0.00008820 ,0.00064747,0.00086704,-0.00185816,-0.00000124,0.00000043,0.00000287,- 0.00000434,-0.00002715,-0.00004638,0.00000376,0.00000206,0.00007817,-0 .00036089,-0.00021064,-0.00010650,-0.00044295,-0.00519637,0.00137470,- 0.00050434,-0.00009933,-0.00065681,-0.00017188,0.00008762,0.00000922,0 .00018303,-0.00059517,-0.00012671,0.00004206,0.00114002,-0.00018509,-0 .00073208,-0.00190204,-0.00090273,0.00228957,0.00230238,0.00290501,-0. 00153096,-0.35118851,-0.03491983,0.00005673,-0.01159476,-0.00169794,0. 00007100,-0.00050123,-0.00022435,-0.00015870,0.00066913,0.00032617,0.0 0003218,-0.00007603,-0.00019789,-0.00001488,-0.00005888,0.00007153,0.0 0000949,-0.00002595,-0.00002043,-0.00000373,-0.00000184,0.00001935,0.0 0000454,0.00001556,-0.00004420,-0.00001032,0.00006501,0.00003991,0.000 00362,-0.00000264,-0.00001030,-0.00000399,0.00000071,-0.00000233,-0.00 001364,0.00002161,0.00000591,0.00001268,0.00003703,0.00001744,-0.00004 119,-0.00002175,0.00012094,0.00235700,0.36878278,0.00227611,0.00058271 ,-0.00251281,0.00021346,0.00014541,0.00018017,0.00219914,0.00317387,0. 00162830,0.00155264,-0.00549221,-0.00525151,0.00053844,0.00037779,0.00 030847,0.00003957,0.00006146,-0.00000177,0.00002753,0.00003567,-0.0000 2089,-0.00000216,0.00029165,0.00002735,-0.00166326,0.00007969,0.000253 68,0.00000468,-0.00000623,-0.00001647,-0.00003358,0.00000400,-0.000040 20,-0.00008283,-0.00013924,0.00011585,-0.00020360,0.00002697,-0.000005 53,-0.00090258,-0.02380445,0.00254807,0.00065583,-0.00056003,0.0012378 0,-0.00004063,0.00021055,-0.00018377,-0.00010223,0.00006286,0.00000404 ,-0.00017163,-0.00019391,0.00006970,0.00097717,0.00046387,0.00093821,- 0.00420817,-0.00221160,-0.00578289,0.00310149,-0.03487849,-0.05637503, 0.00198694,0.02550128,0.00412205,0.00031593,0.00141682,-0.00052102,0.0 0046406,0.00010218,0.00022438,-0.00003028,-0.00004890,0.00018782,0.000 02385,0.00004789,-0.00003952,-0.00000360,-0.00000513,0.00002827,0.0000 1249,-0.00001347,-0.00003703,-0.00000124,-0.00001671,0.00002964,-0.000 00288,-0.00001665,-0.00007508,-0.00000971,0.00000581,0.00002812,-0.000 00334,0.00000197,-0.00000172,-0.00003988,0.00005041,0.00002408,0.00010 224,0.00006068,0.00015988,0.00006840,0.00002321,-0.00001768,-0.0073434 7,0.03488874,0.05944661,-0.00189226,-0.00490363,0.00286783,0.00003378, 0.00008691,0.00006026,-0.00007330,0.00001113,-0.00007736,0.00007786,-0 .00022128,0.00002754,-0.00002587,0.00003223,-0.00001883,0.00000027,0.0 0001362,-0.00000759,-0.00000388,0.00000538,0.00000517,0.00001787,-0.00 001281,-0.00002128,0.00491774,0.00111994,0.00108232,-0.00001378,-0.000 00693,-0.00001689,0.00000057,-0.00000814,-0.00000754,0.00000186,0.0000 0490,0.00001300,0.00000606,-0.00002310,-0.00007487,0.00043415,-0.00000 545,-0.00026070,-0.00007445,-0.00015690,0.00017963,-0.00000801,0.00003 362,0.00001755,0.00004785,-0.00013386,-0.00004149,-0.00001630,0.000256 67,-0.00005919,0.00007894,-0.00045620,0.00004726,0.00002933,0.00028297 ,0.00012076,0.00123138,-0.00005864,0.00081842,0.00322764,0.00069671,0. 00180299,-0.03566157,-0.03699908,0.03155091,0.00209354,0.00209054,-0.0 0251726,-0.00168482,-0.00031640,-0.00068322,-0.00003984,0.00004145,0.0 0002159,-0.00033872,0.00006123,0.00006586,0.00004269,-0.00010472,0.000 02160,0.00011202,0.00003721,-0.00007660,-0.00005428,0.00011052,0.00010 730,0.00006107,0.00001589,0.00003928,-0.00000053,0.00000007,-0.0000001 1,0.00000150,-0.00000101,0.00000149,-0.00000297,0.00000405,0.00000185, -0.00001465,-0.00001141,0.00003079,-0.00101667,0.00008366,-0.00037381, 0.02768327,0.00105336,0.00744687,-0.00446201,-0.00006986,-0.00012462,- 0.00011221,0.00010583,0.00008885,0.00010141,0.00006724,-0.00005576,-0. 00014989,0.00002276,0.00004706,0.00002100,0.00000330,-0.00000442,-0.00 001997,0.00001442,-0.00002498,0.00000714,0.00001137,-0.00000226,-0.000 02282,0.00003732,-0.00536397,0.00065765,-0.00001565,0.00001572,0.00007 089,-0.00000122,-0.00000528,0.00000085,-0.00000325,0.00002912,0.000018 55,-0.00003962,-0.00000665,0.00005057,-0.00015876,-0.00005484,-0.00006 038,0.00016977,0.00000798,0.00016680,-0.00001704,-0.00002910,-0.000056 56,0.00000041,0.00013849,0.00008917,0.00000708,-0.00028791,0.00007271, 0.00009693,0.00056070,0.00010312,-0.00024645,-0.00032389,-0.00030758,- 0.00019663,0.00073627,0.00085583,0.00137903,-0.00130529,-0.00533814,-0 .03594957,-0.26040287,0.14453688,-0.00449252,-0.00677693,0.01746668,-0 .00016766,0.00020462,0.00036422,0.00009160,-0.00047148,0.00045027,0.00 001409,0.00033362,-0.00014697,-0.00006007,0.00008875,0.00011847,0.0000 0319,0.00005300,0.00000689,0.00005489,-0.00002072,-0.00005628,0.000005 45,0.00001722,-0.00009048,-0.00000064,0.00000014,-0.00000118,-0.000002 94,0.00000417,0.00000028,0.00000584,-0.00000932,0.00000388,0.00000246, 0.00000704,-0.00003694,0.00010836,0.00019385,-0.00019736,0.03813797,0. 26453968,0.00214952,0.01895861,-0.01090369,0.00001101,0.00003906,0.000 02499,-0.00005345,0.00000696,-0.00013553,0.00021109,0.00024421,-0.0007 0260,0.00005662,0.00001742,0.00018661,0.00000378,0.00000367,-0.0000145 0,0.00000035,-0.00000624,0.00000278,0.00001272,-0.00000814,-0.00000897 ,0.00130028,-0.00393103,0.00092347,-0.00001210,0.00000913,0.00003222,- 0.00000085,-0.00000387,-0.00000862,-0.00000261,0.00001322,0.00001672,- 0.00001162,0.00002308,-0.00001441,0.00005575,-0.00050062,0.00022196,-0 .00009780,-0.00000265,0.00000456,-0.00001337,0.00001740,0.00001064,0.0 0003029,-0.00005293,-0.00001714,-0.00000708,0.00013436,-0.00004571,-0. 00001604,-0.00025777,-0.00002384,0.00011489,0.00017552,0.00017589,0.00 012915,0.00169591,0.00074423,0.00212739,-0.00221087,-0.00459333,0.0317 4542,0.14561870,-0.15154760,-0.00260370,-0.00638698,0.01104934,-0.0004 9536,0.00100440,-0.00026778,0.00030155,-0.00119258,-0.00060736,-0.0000 9739,0.00028341,-0.00002591,-0.00000157,-0.00003449,0.00002702,0.00001 562,0.00012775,-0.00003855,-0.00001218,0.00002842,0.00006368,0.0000131 9,0.00002750,-0.00001274,-0.00000042,0.,-0.00000119,-0.00000373,0.0000 0630,0.00000164,0.00000603,0.00000906,0.00000833,-0.00000752,-0.000002 74,0.00001816,-0.00009549,0.00009971,-0.00051154,-0.03500275,-0.152932 28,0.15824600,-0.00018607,-0.00003667,0.00007707,-0.00001998,-0.000031 55,-0.00003039,0.00002363,0.00002029,0.00003295,0.00001203,-0.00003571 ,0.00001254,0.00000304,0.00001076,-0.00000804,0.00000033,-0.00000092,- 0.00000552,0.00000312,-0.00000618,0.00000157,0.00000119,0.00000006,-0. 00000606,-0.00011035,-0.00009517,0.00026541,-0.00017601,-0.00004975,0. 00009648,-0.00000016,-0.00000122,0.00000074,-0.00000081,0.00000708,0.0 0000536,-0.00000847,-0.00000190,0.00001581,-0.00005833,0.00003810,-0.0 0007270,0.00005782,-0.00002349,0.00004192,0.,-0.00000050,-0.00001604,- 0.00000228,0.00003719,0.00002748,-0.00000032,-0.00007242,0.00001868,0. 00002399,0.00014251,0.00002727,-0.00006464,-0.00008294,-0.00008538,0.0 0004014,-0.00008099,0.00014560,0.00020723,0.00003760,-0.00015312,0.000 08020,0.00007981,-0.00004493,-0.00313115,-0.00058746,-0.00100222,0.003 17322,-0.00197595,0.00025012,-0.05066121,0.06160701,0.01065103,0.00228 444,0.00782433,0.00043415,0.00673745,0.00128293,0.00264068,-0.00075940 ,-0.00026075,0.00002494,0.00597959,0.00049083,0.00145192,0.00037007,0. 00043277,-0.00000169,0.00000002,0.00000007,-0.00000029,-0.00000016,0.0 0000080,0.00000033,0.00000272,-0.00000364,0.00000065,0.00000258,0.0000 0160,-0.00001170,-0.00002879,0.00000126,-0.00001129,0.00088037,0.00006 332,0.00029781,0.03993596,-0.00011373,0.00027575,0.00023173,-0.0000131 3,-0.00002306,-0.00002129,0.00002115,0.00001780,0.00002691,0.00000477, -0.00001704,0.00000212,0.00000280,0.00000516,-0.00000373,0.00000051,-0 .00000021,-0.00000311,0.00000229,-0.00000299,0.00000055,-0.00000062,0. 00000025,-0.00000253,-0.00019835,0.00000819,0.00042762,0.00000748,-0.0 0004864,-0.00017382,-0.00000018,-0.00000093,0.00000112,-0.00000082,0.0 0000322,0.00000321,-0.00000341,-0.00000019,0.00001130,-0.00003363,0.00 001075,-0.00003754,0.00003740,-0.00000476,0.00003410,-0.00000077,-0.00 000444,-0.00001090,-0.00000135,0.00002639,0.00001803,0.00000076,-0.000 05649,0.00001511,0.00001978,0.00011194,0.00002170,-0.00005262,-0.00006 604,-0.00006711,0.00000042,0.00000431,0.00014004,0.00013956,0.00006660 ,-0.00032847,-0.00002139,-0.00012533,-0.00059305,-0.00023176,-0.000357 64,-0.00149405,0.00393626,-0.01394454,-0.00419605,0.06141326,-0.331845 34,-0.02944383,0.00160483,-0.00638011,0.00098676,0.00136691,0.00184045 ,-0.00129417,-0.00029289,0.00044976,0.00035753,0.00042793,-0.00002947, 0.00363905,0.00011814,-0.00026511,0.00019105,0.00000001,0.00000007,-0. 00000020,-0.00000044,0.00000052,0.00000036,0.00000110,-0.00000214,0.00 000105,0.00000123,0.00000120,-0.00000813,-0.00000368,0.00000880,-0.000 01969,0.00031300,0.00066913,-0.00106870,-0.06763639,0.34985896,0.00006 587,-0.00013213,-0.00016513,0.00006345,0.00011123,0.00010220,-0.000098 19,-0.00007718,-0.00011551,-0.00003789,0.00004762,0.00003978,-0.000015 04,-0.00002563,-0.00000570,-0.00000360,0.00000087,0.00002085,-0.000013 70,0.00002092,-0.00000681,-0.00001318,0.00000315,0.00002315,0.00001338 ,-0.00009536,0.00009227,0.00003664,0.00014682,-0.00047563,0.00000142,0 .00000700,-0.00000095,0.00000308,-0.00002524,-0.00002020,0.00003883,0. 00000666,-0.00003882,0.00011093,-0.00003141,0.00013741,-0.00016971,0.0 0000079,-0.00015021,0.00001082,0.00002194,0.00005042,0.00000202,-0.000 12496,-0.00008361,-0.00000562,0.00026116,-0.00006708,-0.00008908,-0.00 051411,-0.00009458,0.00023717,0.00030335,0.00029919,0.00002921,0.00010 558,-0.00025738,-0.00007023,-0.00020015,0.00038747,0.00004331,0.000658 91,-0.00113013,-0.00087631,-0.00042913,0.00058786,-0.00534295,0.023842 58,0.00784405,0.01042233,-0.02793616,-0.06121191,0.00610333,-0.0294872 7,0.00023138,0.00266061,-0.00105805,-0.00438464,-0.00001347,0.00021162 ,-0.00093162,0.00165195,0.00267220,-0.00392535,0.00031831,-0.00150513, 0.00022309,0.00000069,-0.00000026,0.00000129,0.00000336,-0.00000322,-0 .00000099,-0.00000580,0.00000954,-0.00000494,-0.00000325,-0.00000615,0 .00003500,-0.00000920,-0.00000280,0.00001959,0.00036402,-0.00122080,-0 .00230276,-0.01394016,0.03332511,0.06424277,0.00000930,0.00003215,0.00 000503,0.00000448,0.00000829,0.00000760,-0.00000950,-0.00000717,-0.000 00920,-0.00000398,0.00000517,0.00000441,-0.00000059,-0.00000220,-0.000 00122,-0.00000063,-0.00000028,0.00000208,-0.00000152,0.00000202,-0.000 00104,-0.00000219,0.00000089,0.00000264,-0.00025790,0.00006262,0.00010 193,0.00051395,0.00005604,0.00015309,0.00000018,0.00000107,0.00000034, 0.00000027,-0.00000294,-0.00000214,0.00000637,0.00000094,-0.00000347,0 .00000864,-0.00000528,0.00001293,-0.00001315,-0.00000057,-0.00001204,0 .00000219,0.00000192,0.00000406,-0.00000045,-0.00000794,-0.00000524,-0 .00000113,0.00001922,-0.00000504,-0.00000876,-0.00003955,-0.00000784,0 .00002143,0.00002404,0.00002467,0.00001005,0.00002000,0.00000251,-0.00 003108,-0.00007118,-0.00000390,-0.00000147,-0.00001046,0.00000023,0.00 031690,-0.00041432,0.00010254,0.00672239,0.00198033,0.00275145,0.00351 858,-0.00515038,0.00591348,-0.03981696,-0.00552663,0.01579653,0.003314 07,0.00407552,-0.00503938,0.00543182,0.00217190,0.00140864,-0.00078350 ,0.00013034,0.00004717,-0.00353853,-0.00066007,-0.00116388,0.00000019, 0.,0.00000014,0.00000055,-0.00000028,0.00000001,-0.00000018,0.00000068 ,-0.00000042,0.00000066,-0.00000035,0.00000188,-0.00000115,0.00000076, -0.00000012,-0.00001223,0.00000849,0.00000020,-0.00398806,-0.00091302, -0.00101929,0.02897069,0.00000181,-0.00001649,-0.00001314,0.00000139,0 .00000199,0.00000220,-0.00000122,-0.00000130,-0.00000190,-0.00000083,0 .00000189,-0.00000242,0.00000061,-0.00000013,0.00000065,-0.00000017,-0 .00000035,0.00000102,-0.00000042,0.00000051,-0.00000029,-0.00000042,0. 00000036,0.00000125,0.00002406,-0.00004345,-0.00027985,0.00017866,0.00 001719,-0.00040167,0.00000004,0.00000055,-0.00000009,0.00000002,-0.000 00084,-0.00000096,0.00000219,0.00000082,-0.00000194,0.00000261,0.00000 095,0.00000608,-0.00000490,0.00000299,-0.00000357,-0.00000058,-0.00000 029,0.00000108,0.00000032,-0.00000268,-0.00000240,0.00000011,0.0000048 0,-0.00000117,-0.00000129,-0.00000945,-0.00000132,0.00000381,0.0000053 1,0.00000537,0.00001280,-0.00000077,-0.00003457,0.00000805,0.00002965, -0.00000371,0.00000226,0.00002876,0.00004734,0.00000094,0.00054528,-0. 00030323,0.00189096,-0.00010707,-0.00253687,0.00093446,0.01117631,-0.0 1093018,-0.00549591,-0.17331584,0.14302479,-0.00192567,-0.01401069,0.0 2383133,0.00238323,-0.00447970,-0.00245467,0.00005435,-0.00023099,-0.0 0070410,-0.00107548,0.00029055,0.00129684,0.00000005,-0.00000002,0.000 00006,0.00000010,0.,-0.00000007,-0.00000003,0.00000027,-0.00000013,-0. 00000031,-0.00000012,0.00000096,0.00000012,0.00000025,0.00000120,-0.00 000170,-0.00001070,-0.00001257,-0.00087207,0.00065678,-0.00007723,0.00 414106,0.18004763,0.00000818,-0.00007082,-0.00003707,-0.00002982,-0.00 005006,-0.00004704,0.00004070,0.00003349,0.00004817,0.00001781,-0.0000 2939,-0.00001081,0.00000576,0.00001312,0.00000538,0.00000165,-0.000000 32,-0.00001145,0.00000650,-0.00001136,0.00000421,0.00000912,-0.0000021 9,-0.00001355,0.00006400,-0.00023768,-0.00048152,0.00005479,0.00019211 ,0.00011402,-0.00000067,-0.00000398,-0.00000055,-0.00000120,0.00001409 ,0.00001070,-0.00002329,-0.00000473,0.00001637,-0.00004842,0.00003706, -0.00006763,0.00008163,-0.00001288,0.00006278,-0.00000323,-0.00000562, -0.00002359,-0.00000208,0.00005839,0.00004032,0.00000087,-0.00011580,0 .00002829,0.00003707,0.00022543,0.00004047,-0.00010052,-0.00013245,-0. 00012819,0.00000542,-0.00010461,0.00007309,0.00006566,0.00014762,-0.00 017497,0.00005026,-0.00006346,-0.00011508,-0.00015769,0.00146574,-0.00 002724,0.00269822,-0.00303682,-0.00284725,0.00074019,0.01876096,-0.016 09279,0.01558791,0.14401455,-0.23561761,0.00021245,-0.00613682,0.00715 845,0.00131911,-0.00145355,0.00088343,-0.00000470,-0.00080194,-0.00003 672,-0.00084431,-0.00052064,0.00073618,-0.00000037,0.00000009,-0.00000 068,-0.00000148,0.00000163,0.00000040,0.00000316,-0.00000451,0.0000021 0,0.00000262,0.00000286,-0.00001666,-0.00000270,-0.00000181,-0.0000005 8,-0.00000579,0.00000631,0.00000242,-0.00099086,-0.00020975,0.00056761 ,-0.01866414,-0.15175503,0.24561511,0.00004250,0.00003637,0.00005891,0 .00000619,0.00001197,0.00001078,-0.00001470,-0.00001178,-0.00001655,-0 .00000971,-0.00000206,0.00000921,-0.00000193,-0.00000226,-0.00000655,- 0.00000069,-0.00000059,0.00000228,-0.00000222,0.00000199,-0.00000119,- 0.00000274,0.00000051,0.00000247,0.00006210,0.00001654,0.00006810,0.00 051433,0.00010979,0.00006857,0.00000028,0.00000138,0.00000029,0.000000 52,-0.00000275,-0.00000240,0.00000678,0.00000093,-0.00000358,0.0000092 1,0.00000112,0.00001698,-0.00001965,0.00000125,-0.00001639,0.00000055, 0.00000215,0.00000620,0.00000151,-0.00001454,-0.00000896,0.00000003,0. 00003047,-0.00000696,-0.00001223,-0.00005872,-0.00001213,0.00003171,0. 00003717,0.00003783,0.00000749,0.00001840,-0.00002614,-0.00002199,0.00 000619,0.00002220,-0.00024308,0.00001783,0.00007027,0.00002416,0.00030 623,-0.00015176,0.00698735,0.00130529,0.00270394,-0.00064997,-0.000267 76,0.00005351,0.00570915,0.00053945,0.00154056,0.00342908,-0.00256340, 0.00028813,-0.05070070,0.05959707,0.01148087,0.00272074,0.00750133,0.0 0047811,-0.00353311,-0.00088922,-0.00092998,0.00000021,0.,0.00000022,0 .00000066,-0.00000037,-0.00000007,-0.00000035,0.00000078,-0.00000071,- 0.00000046,-0.00000071,0.00000386,0.00000452,0.00000037,0.00000338,0.0 0000705,-0.00000612,-0.00000391,-0.00102578,-0.00016351,-0.00023390,0. 00055571,-0.00006801,0.00008152,0.04022479,0.00000688,-0.00005490,-0.0 0001179,-0.00002061,-0.00003471,-0.00003259,0.00002899,0.00002406,0.00 003484,0.00001296,-0.00001807,-0.00000800,0.00000374,0.00000808,0.0000 0339,0.00000109,0.00000017,-0.00000781,0.00000446,-0.00000728,0.000002 71,0.00000571,-0.00000141,-0.00000906,0.00002568,-0.00004424,-0.000013 10,-0.00001223,0.00018315,0.00037474,-0.00000045,-0.00000287,-0.000000 17,-0.00000082,0.00000913,0.00000742,-0.00001540,-0.00000357,0.0000119 8,-0.00003498,0.00001898,-0.00004765,0.00005725,-0.00000808,0.00004520 ,-0.00000224,-0.00000440,-0.00001609,-0.00000155,0.00004035,0.00002774 ,0.00000068,-0.00008133,0.00002013,0.00002617,0.00015937,0.00002887,-0 .00007165,-0.00009387,-0.00009167,-0.00000591,-0.00005888,0.00007289,0 .00002409,0.00004222,-0.00008030,0.00002439,-0.00005195,-0.00021873,-0 .00005421,-0.00015995,0.00039807,0.00130678,0.00158363,-0.00107366,-0. 00023612,0.00058862,0.00003264,0.00030764,0.00007254,0.00361878,0.0038 1691,-0.01296806,-0.00483372,0.05932131,-0.33460471,-0.03579499,0.0013 4146,-0.00472981,0.00096929,-0.00052798,0.00016197,-0.00097414,-0.0000 0022,0.00000007,-0.00000049,-0.00000100,0.00000102,0.00000036,0.000002 21,-0.00000322,0.00000151,0.00000179,0.00000197,-0.00001175,-0.0000006 7,-0.00000100,-0.00000219,0.00000219,0.00000355,0.00000800,-0.00015982 ,-0.00010121,-0.00006997,0.00026722,-0.00062535,-0.00028412,-0.0646081 3,0.35018505,-0.00000627,-0.00012529,-0.00002084,-0.00002336,-0.000040 93,-0.00003757,0.00003905,0.00003336,0.00004774,0.00001778,-0.00001391 ,-0.00001901,0.00000603,0.00000866,0.00000598,0.00000102,0.00000066,-0 .00000780,0.00000513,-0.00000735,0.00000305,0.00000614,-0.00000132,-0. 00000892,-0.00001490,0.00002241,0.00005760,0.00016246,-0.00021755,-0.0 0004770,-0.00000049,-0.00000333,-0.00000040,-0.00000094,0.00000951,0.0 0000778,-0.00001686,-0.00000397,0.00001327,-0.00004333,0.00001652,-0.0 0005781,0.00006938,-0.00000662,0.00005654,-0.00000306,-0.00000627,-0.0 0001869,-0.00000320,0.00004757,0.00003075,0.00000066,-0.00010044,0.000 02505,0.00003350,0.00019942,0.00003777,-0.00009392,-0.00011997,-0.0001 1880,-0.00000743,-0.00006676,0.00008613,0.00003820,0.00006211,-0.00011 128,0.00009679,-0.00013299,-0.00055272,0.00009000,-0.00121270,0.000599 61,0.00275002,-0.00080603,-0.00457463,0.00002061,0.00016949,-0.0009156 9,0.00165077,0.00262038,-0.00385116,-0.00496401,0.02501784,0.00592436, 0.01174209,-0.03702694,-0.06312892,0.00569558,-0.02849247,0.00093716,- 0.00123182,0.00085205,0.00116314,-0.00000015,0.,-0.00000060,-0.0000011 2,0.00000114,0.00000035,0.00000283,-0.00000380,0.00000190,0.00000202,0 .00000223,-0.00001421,0.00000133,-0.00000141,-0.00000520,0.00000489,-0 .00000490,0.00001663,-0.00023881,-0.00010080,0.00010767,-0.00018548,0. 00125687,0.00038499,-0.01451213,0.03813007,0.06332748,0.00016667,-0.00 025306,0.00009232,-0.00003128,-0.00005365,-0.00004885,0.00003801,0.000 03089,0.00004680,0.00000897,-0.00004174,-0.00000011,0.00000925,0.00001 200,-0.00000456,0.00000088,-0.00000265,-0.00000722,0.00000418,-0.00000 845,0.00000089,-0.00000173,0.00000039,-0.00000575,0.00001470,0.0008487 5,0.00046728,-0.00017953,0.00006255,0.00000219,-0.00000035,-0.00000080 ,0.00000239,-0.00000176,0.00000832,0.00000625,-0.00000283,0.00000583,0 .00002388,-0.00009337,0.00002404,-0.00005723,0.00007388,-0.00000329,0. 00005942,-0.00000645,-0.00001084,-0.00002433,-0.00000114,0.00006052,0. 00003992,0.00000158,-0.00012521,0.00003095,0.00003925,0.00024169,0.000 04713,-0.00010080,-0.00013461,-0.00013130,0.00006905,-0.00004159,0.000 07177,-0.00027570,-0.00015903,0.00005091,0.00010095,-0.00029098,-0.000 23727,-0.00334445,-0.00039025,-0.00048615,0.00446963,0.00356849,-0.005 37673,0.00529308,0.00218931,0.00160674,-0.00081311,0.00001684,-0.00014 478,0.00677831,0.00189522,0.00252216,0.00349024,-0.00489051,0.00622363 ,-0.04122161,-0.00723082,0.01573412,0.00040059,-0.00020654,0.00034686, 0.00000017,0.00000016,-0.00000038,-0.00000072,0.00000134,0.00000058,0. 00000370,-0.00000481,0.00000109,0.00000255,0.00000304,-0.00001769,0.00 000440,-0.00000307,0.00001260,-0.00005785,-0.00003947,-0.00003198,0.00 040085,0.00026053,-0.00021585,-0.00093524,-0.00019501,-0.00021472,-0.0 0410704,-0.00083649,-0.00109058,0.02980156,0.00001438,0.00074776,0.000 20717,0.00005331,0.00009920,0.00008806,-0.00009550,-0.00007249,-0.0001 0599,-0.00002460,0.00004938,0.00001635,-0.00001122,-0.00001841,-0.0000 0725,-0.00000302,0.00000120,0.00001450,-0.00001101,0.00001452,-0.00000 328,-0.00000790,0.00000002,0.00001337,-0.00019700,0.00000114,0.0004445 7,0.00003232,-0.00025268,-0.00008514,0.00000125,0.00000443,-0.00000216 ,0.00000353,-0.00001633,-0.00001387,0.00001294,0.00000030,-0.00002376, 0.00006824,-0.00001448,0.00005107,-0.00012377,-0.00004106,-0.00013311, 0.00001791,0.00003200,0.00004156,-0.00000382,-0.00010410,-0.00006477,- 0.00001000,0.00023423,-0.00006158,-0.00008827,-0.00046361,-0.00009109, 0.00022196,0.00027488,0.00027214,-0.00002792,0.00001191,0.00004510,0.0 0010164,0.00029878,-0.00091883,-0.00006555,-0.00001953,0.00014453,-0.0 0090492,-0.00047524,0.00157576,-0.00191660,-0.01436521,0.02430126,0.00 231920,-0.00463537,-0.00221864,0.00010901,-0.00045539,-0.00077745,0.00 183497,0.00026273,-0.00271808,0.00111681,0.01116770,-0.01121041,-0.007 03124,-0.17251530,0.14301361,0.00008227,0.00065589,-0.00055786,0.00000 042,-0.00000019,0.00000103,0.00000284,-0.00000259,-0.00000101,-0.00000 343,0.00000726,-0.00000410,0.00000181,-0.00000509,0.00002683,0.0000066 1,0.00000707,-0.00001320,-0.00001973,0.00009484,0.00005456,-0.00006320 ,-0.00074044,0.00126417,-0.00019816,0.00004335,0.00007759,-0.00088534, 0.00057556,0.00004639,0.00569268,0.17961123,0.00004028,0.00021822,-0.0 0004302,0.00003953,0.00007056,0.00006392,-0.00006080,-0.00004352,-0.00 006222,-0.00001817,0.00003796,0.00002218,-0.00000886,-0.00001577,-0.00 000381,-0.00000250,0.00000109,0.00001237,-0.00000834,0.00001206,-0.000 00302,-0.00000788,0.00000144,0.00001259,0.00068532,-0.00225198,-0.0012 0179,0.00005476,-0.00027537,-0.00017964,0.00000101,0.00000372,-0.00000 131,0.00000236,-0.00001404,-0.00001146,0.00001347,0.00000068,-0.000017 39,0.00004131,-0.00000956,0.00003778,-0.00008565,-0.00002720,-0.000093 34,0.00001258,0.00002125,0.00003018,-0.00000523,-0.00007328,-0.0000485 2,-0.00000778,0.00015953,-0.00004203,-0.00005814,-0.00031467,-0.000057 91,0.00014237,0.00018188,0.00017703,-0.00000286,0.00000432,0.00003451, -0.00004526,0.00004504,-0.00037067,-0.00002690,0.00035599,0.00015073,- 0.00052970,-0.00004798,-0.00073124,-0.00014459,-0.00300161,0.00757652, 0.00143527,-0.00154175,0.00077298,-0.00007563,-0.00073157,0.00004539,0 .00260590,-0.00249794,-0.00245161,0.00122314,0.01776985,-0.01609367,0. 01522649,0.14418066,-0.23441936,0.00005310,0.00093339,-0.00068294,0.00 000048,-0.00000018,0.00000076,0.00000225,-0.00000206,-0.00000068,-0.00 000246,0.00000517,-0.00000289,0.00000147,-0.00000364,0.00001856,0.0000 0859,0.00000494,-0.00001266,-0.00000762,0.00005441,0.00001138,0.000099 30,-0.00035604,0.00035347,-0.00022042,0.00004623,-0.00004098,-0.001076 35,-0.00020492,0.00065961,-0.01929290,-0.15269655,0.24658594,-0.000034 39,0.00007111,-0.00017501,0.00018101,0.00017848,0.00020009,0.00155906, 0.00230463,0.00177998,-0.00770115,-0.00260821,0.00054867,-0.00017834,- 0.00170375,0.00066881,0.00002762,0.00050644,0.00065180,0.00011841,0.00 031879,-0.00033042,0.00136837,0.00927703,0.00287690,-0.00005755,-0.000 07521,-0.00010055,0.00000300,-0.00000452,-0.00001249,-0.00000083,0.000 11802,-0.00021371,0.00046216,-0.00100231,0.00144494,-0.06915576,-0.074 17086,-0.01487428,-0.00609359,-0.02715293,-0.00451129,0.00142676,0.000 06028,0.00089335,0.00006175,-0.00005420,-0.00026715,0.00000223,-0.0001 1657,-0.00002318,-0.00011120,0.00007863,0.00005295,0.00077983,0.000066 96,0.00060976,-0.00347033,-0.00159616,-0.00319695,0.00042255,-0.000720 07,-0.00088845,-0.00005808,0.00002308,0.00027127,0.00008970,-0.0000655 2,-0.00026223,-0.00003331,0.00022577,0.00009289,0.00001288,0.00000176, -0.00002361,0.00000399,-0.00001865,-0.00000497,-0.00000189,0.00000088, 0.00000573,0.00000560,-0.00001479,-0.00001218,0.00000045,0.00000650,-0 .00001225,-0.00000166,0.00001468,-0.00000056,-0.00000404,0.00000545,0. 00001548,-0.00010595,-0.00001188,0.00002085,-0.00005849,-0.00007034,-0 .00010875,0.00007741,0.00004871,0.00013909,-0.00000569,0.00001479,0.00 005855,-0.00038371,0.00020719,0.00076767,0.00001004,-0.00000798,0.0000 0534,-0.00000114,-0.00000050,0.00000535,0.00000071,0.00000029,-0.00000 288,0.00000069,-0.00000196,-0.00000173,-0.00000101,0.00000448,0.000004 16,0.07513788,0.00001415,0.00004014,-0.00005214,-0.00003386,0.00001295 ,0.00000503,0.00184603,-0.00347364,-0.00047764,-0.00027823,0.00077468, -0.00022508,0.00021035,0.00028031,0.00007102,-0.00000027,0.00009743,0. 00020525,-0.00021665,0.00103234,0.00168284,-0.00005780,-0.00655951,-0. 00279992,0.00003813,0.00001174,-0.00012954,-0.00000073,0.00000115,0.00 000353,0.00025523,0.00005737,0.00011278,-0.00032062,0.00107814,0.00002 675,-0.07573310,-0.31041174,-0.05012291,-0.00037764,-0.00154283,0.0009 5796,-0.00014823,0.00010035,-0.00014293,-0.00003406,-0.00004721,-0.000 04288,0.00008242,-0.00008260,0.00002892,0.00006045,0.00021009,-0.00010 632,-0.00036662,-0.00044451,-0.00009530,0.00084395,0.00106890,0.000958 12,0.00002886,0.00031174,-0.00029787,0.00005326,-0.00004824,0.00024182 ,-0.00001815,0.00003901,0.00008860,-0.00000746,-0.00012238,0.00003722, 0.00000256,-0.00000474,-0.00001895,-0.00000203,0.00000103,0.00001136,0 .00000167,-0.00000409,-0.00000504,-0.00000218,0.00000522,0.00000572,0. 00000025,-0.00000024,-0.00000046,-0.00000029,0.00000348,0.00000438,0.0 0000134,-0.00000173,-0.00000517,-0.00004993,0.00001689,0.00001726,0.00 000517,0.00004908,0.00010308,0.00001466,0.00001118,-0.00001177,-0.0000 1085,-0.00000763,0.00001032,0.00005109,0.00017452,-0.00005458,-0.00000 594,0.00000262,0.00000006,0.00000022,0.00000015,-0.00000197,-0.0000003 5,-0.00000007,0.00000076,-0.00000038,0.00000052,0.00000048,-0.00000003 ,-0.00000097,-0.00000119,0.07961433,0.33015832,-0.00001204,0.00000705, 0.00018511,0.00003578,0.00000209,0.00002801,0.00053871,0.00000577,0.00 016030,0.00298912,0.00103367,0.00046325,0.00029863,0.00043719,0.000190 92,0.00090687,-0.00089328,-0.00277432,-0.00000318,-0.00106364,0.003302 99,-0.00765212,-0.04125240,-0.01521617,0.00001793,-0.00004100,-0.00004 947,0.00000147,-0.00000289,-0.00000684,-0.00016617,-0.00089807,-0.0001 7711,-0.00037352,0.00464130,-0.00287371,-0.01070444,-0.03779951,-0.056 29052,-0.00222569,0.00540244,0.00042705,-0.00005001,-0.00033319,0.0002 4817,0.00000649,0.00000780,0.00000285,-0.00002622,0.00001081,-0.000009 91,-0.00001523,-0.00013296,0.00004787,0.00013146,0.00027256,0.00002678 ,-0.00078917,-0.00014093,-0.00056369,0.00057316,0.00075253,-0.00035863 ,0.00007749,-0.00013399,0.00013743,0.00001644,-0.00003602,-0.00007136, -0.00002334,0.00005266,-0.00002517,-0.00000606,0.00001004,0.00003005,0 .00000425,-0.00000361,-0.00001473,-0.00000139,0.00000421,0.00000481,0. 00000362,-0.00000563,-0.00001153,-0.00000184,-0.00000048,0.00000449,0. 00000285,-0.00000562,-0.00001394,-0.00000246,0.00000361,0.00000994,0.0 0004250,0.00009837,0.00006337,0.00001705,-0.00015441,-0.00002115,0.000 00665,-0.00000681,-0.00003832,-0.00000112,0.00000071,-0.00000248,0.000 37432,-0.00012440,-0.00017608,-0.00000103,-0.00000314,-0.00000220,-0.0 0000045,-0.00000084,0.00000406,0.00000040,-0.00000003,-0.00000156,0.00 000110,-0.00000118,-0.00000183,0.00000009,0.00000430,0.00000287,0.0092 8934,0.05383250,0.06853740,-0.00012437,-0.00003825,0.00002894,-0.00010 114,-0.00012256,-0.00028553,0.00046234,-0.00001116,0.00060573,0.003123 44,0.00161307,-0.00029260,0.00053772,0.00010668,0.00004473,-0.00001844 ,-0.00002487,0.00030211,0.00057521,0.00068457,0.00242705,0.00505579,-0 .00698364,0.00770783,0.00018240,0.00003354,-0.00051173,-0.00000512,0.0 0000649,0.00001825,-0.00033662,-0.00031234,0.00058909,0.00024411,-0.00 067861,-0.00061938,-0.12182581,0.09228136,-0.08711128,-0.02220517,0.01 980487,-0.01327622,-0.00548425,-0.00032498,-0.00025563,0.00018870,0.00 073078,0.00064483,-0.00021623,0.00078352,-0.00031481,-0.00041435,-0.00 018080,-0.00036993,0.00009476,-0.00082419,-0.00003654,-0.00005264,-0.0 0079530,-0.00032410,0.00085636,-0.00055227,-0.00298369,-0.00002448,-0. 00003916,0.00096932,-0.00010626,0.00026773,0.00059772,-0.00003987,-0.0 0073102,0.00003689,-0.00001040,-0.00001405,-0.00002463,-0.00000669,0.0 0002205,0.00003537,0.00000417,-0.00001307,-0.00002063,-0.00000938,0.00 002944,0.00001965,-0.00000229,-0.00000648,0.00001570,0.00000165,-0.000 01181,0.00000537,0.00000743,-0.00000798,-0.00002432,-0.00016093,0.0000 7994,0.00016391,0.00000002,-0.00008321,-0.00013659,-0.00017640,-0.0000 6241,0.00004716,0.00013065,-0.00001433,-0.00010640,-0.00003415,-0.0000 4494,-0.00011332,-0.00000485,0.00001097,-0.00001707,0.00000313,0.00000 206,-0.00000970,-0.00000091,-0.00000026,0.00000430,-0.00000095,0.00000 283,0.00000332,0.00000355,-0.00000637,-0.00000512,0.00570603,-0.005458 72,0.00671975,0.13418424,0.00003251,0.00003167,0.00008609,0.00005231,0 .00000528,0.00004945,0.00115526,-0.00027419,0.00054952,-0.00042367,0.0 0105982,-0.00046122,0.00000768,0.00014780,-0.00001230,0.00001298,0.000 36713,0.00036997,-0.00017531,-0.00018028,0.00021533,-0.00468056,0.0067 0641,-0.00733457,0.00001310,-0.00004405,-0.00009451,0.00000126,-0.0000 0272,-0.00000664,-0.00013912,0.00024602,-0.00077163,-0.00051770,-0.000 00207,-0.00061369,0.09362775,-0.16139989,0.10135977,-0.00538146,0.0014 7656,-0.00098371,-0.00082708,0.00077799,-0.00020960,0.00013833,-0.0001 0378,-0.00014778,-0.00006254,0.00013171,-0.00009146,-0.00007087,-0.000 10585,0.00000695,0.00010231,0.00008066,0.00022746,-0.00084373,-0.00054 644,-0.00090118,0.00018410,-0.00026960,-0.00058646,0.00017572,-0.00001 572,0.00005641,0.00002293,-0.00004111,-0.00008332,-0.00000860,0.000049 68,-0.00001157,-0.00000434,0.00000375,0.00001402,0.00000242,-0.0000053 4,-0.00000990,-0.00000079,0.00000199,0.00000383,0.00000313,-0.00000550 ,-0.00001135,-0.00000105,0.00000108,0.00000207,0.00000098,-0.00000280, -0.00001147,-0.00000205,0.00000342,0.00000936,0.00020530,-0.00004690,- 0.00003526,0.00028965,0.00001322,0.00009171,-0.00007693,0.00003097,0.0 0001408,0.00004858,-0.00000298,-0.00003482,0.00000146,0.00001335,0.000 05733,0.00000508,-0.00000229,-0.00000195,0.00000015,-0.00000006,0.0000 0309,0.00000050,0.00000010,-0.00000148,0.00000107,-0.00000114,-0.00000 142,0.00000030,0.00000307,0.00000244,0.01624810,-0.01278722,0.01645444 ,-0.09911713,0.16468825,-0.00002218,0.00011493,0.00009168,0.00007276,- 0.00001419,0.00008146,0.00044894,-0.00022745,0.00022150,-0.00053895,0. 00000776,0.00003696,0.00009288,-0.00019317,0.00004744,0.00039285,0.000 69637,-0.00126855,-0.00290064,-0.00402763,-0.00252686,-0.01193392,0.02 273915,-0.02727352,0.00001015,-0.00002117,-0.00009035,0.00000078,-0.00 000129,-0.00000353,0.00079305,0.00024165,-0.00192501,-0.00014893,0.001 71699,0.00219775,-0.08080606,0.09480351,-0.13798737,0.00237068,-0.0039 6901,0.00392417,0.00130707,0.00109447,-0.00022487,0.00022955,-0.000370 70,0.00027375,-0.00018284,0.00006279,0.00010373,0.00003757,-0.00015678 ,0.00015890,-0.00000458,0.00028725,0.00006495,-0.00035127,-0.00041547, -0.00032384,0.00035168,-0.00061446,0.00100693,-0.00027811,-0.00011903, 0.00020991,0.00000598,0.00003572,-0.00005199,-0.00001559,0.00002815,0. 00001201,-0.00000312,0.00001261,0.00002332,0.00000218,0.00000048,-0.00 001297,-0.00000138,0.00000632,0.00000279,0.00000125,-0.00000398,-0.000 00421,0.00000026,-0.00000115,0.00000233,0.00000080,-0.00000804,-0.0000 0504,-0.00000130,0.00000178,0.00000490,0.00049958,-0.00033583,-0.00029 857,-0.00013783,-0.00040996,-0.00009396,0.00006603,-0.00000141,-0.0000 6575,0.00005155,0.00000105,-0.00004504,0.00011871,0.00001113,0.0000068 8,0.00000159,-0.00000410,-0.00000271,-0.00000018,-0.00000067,0.0000033 8,0.00000029,-0.00000014,-0.00000099,0.00000038,-0.00000054,-0.0000007 9,-0.00000161,0.00000421,0.00000339,0.00461968,-0.00381414,0.00482302, 0.08585224,-0.10715600,0.15890474\\-0.00000040,0.00000006,0.00000020,0 .00000059,-0.00000018,-0.00000023,0.00000056,-0.00000028,-0.00000013,- 0.00000003,-0.00000024,0.00000020,-0.00000004,-0.00000010,0.00000011,0 .00000040,-0.00000081,0.00000041,0.00000056,-0.00000073,0.00000024,0.0 0000032,-0.00000063,0.00000031,-0.00000019,0.00000017,-0.00000004,-0.0 0000078,0.00000106,-0.00000039,0.00000059,-0.00000082,0.00000030,0.000 00024,-0.00000068,0.00000042,0.00000022,-0.00000047,0.00000026,0.00000 015,-0.00000023,0.00000011,0.00000038,-0.00000024,-0.00000005,0.000000 39,-0.00000020,-0.00000007,0.00000058,-0.00000020,-0.00000022,0.000000 76,-0.00000023,-0.00000034,0.00000077,-0.00000015,-0.00000030,0.000000 59,-0.00000026,-0.00000015,0.00000007,-0.00000009,0.00000003,-0.000000 14,0.00000008,0.00000005,-0.00000056,0.00000026,0.00000013,-0.00000041 ,0.00000034,0.,-0.00000050,0.00000047,-0.00000007,-0.00000073,0.000000 58,-0.00000003,-0.00000080,0.00000069,-0.00000009,-0.00000064,0.000000 77,-0.00000026,-0.00000041,0.00000070,-0.00000033,-0.00000033,0.000000 51,-0.00000023,-0.00000074,0.00000097,-0.00000024,0.00000077,-0.000000 93,0.00000028,0.00000005,-0.00000062,0.00000048,0.00000024,-0.00000020 ,0.00000001,0.00000092,-0.00000017,-0.00000045,0.00000021,-0.00000008, -0.00000007,-0.00000074,0.00000034,0.00000019,-0.00000087,0.00000054,0 .00000011,-0.00000100,0.00000081,-0.00000003,-0.00000029,0.00000073,-0 .00000040,-0.00000015,0.00000045,-0.00000026,0.00000033,-0.00000050,0. 00000020,0.00000005,-0.00000049,0.00000037\\\@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 2 hours 41 minutes 21.7 seconds. Elapsed time: 0 days 0 hours 40 minutes 52.4 seconds. File lengths (MBytes): RWF= 1415 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 4 08:50:05 2023.