Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_opt_diMethylformamide.com Output=isavuconazole_2113413_APFD_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-116751.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= 116753. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 3-Apr-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=n,n-diMethylformamide) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=148,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=148,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.2041 5.3191 7.7714 F -0.04644 7.40165 1.27888 F 3.01642 10.14598 4.86345 O 2.70199 5.90655 5.08713 H 1.74337 5.75939 5.06788 N 4.76251 6.21432 1.51164 N 4.76268 8.21786 2.56959 N 4.67776 7.20584 3.46216 N 1.89283 7.69903 8.79185 N -0.12244 9.18283 15.96934 C 4.81533 7.56981 1.42158 C 4.66477 6.02384 2.81038 C 4.42634 7.48083 4.84904 C 2.92748 7.30053 5.18577 C 2.07358 8.09293 4.13631 C 1.3309 7.38988 3.18405 C 0.66322 8.0892 2.18616 C 0.65608 9.49084 2.16142 C 1.43236 10.13181 3.09097 C 2.15651 9.48332 4.04586 C 2.57322 7.82466 6.51529 C 2.21554 7.09817 7.64194 C 1.7626 5.47781 9.40622 C 1.65073 6.81647 9.77794 C 1.27884 7.30201 11.1144 C 1.20834 6.44174 12.21871 C 0.84794 6.92139 13.46874 C 0.5532 8.28176 13.63408 C 0.62769 9.15165 12.53719 C 0.98859 8.66243 11.2913 C 0.18073 8.77983 14.92193 H 4.90297 8.0956 0.48058 H 4.58381 5.07654 3.32348 H 1.32629 6.30669 3.14588 H -0.00451 10.00805 1.46661 H 2.57773 8.90138 6.64518 H 1.58578 4.60171 10.01647 H 1.45026 5.38816 12.11182 H 0.79673 6.2532 14.32296 H 0.40057 10.20494 12.67144 H 1.05101 9.32578 10.43469 H 4.73592 8.50659 5.04235 H 5.00169 6.79391 5.47693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7838 estimate D2E/DX2 ! ! R2 R(1,23) 1.7008 estimate D2E/DX2 ! ! R3 R(2,17) 1.3414 estimate D2E/DX2 ! ! R4 R(3,20) 1.3591 estimate D2E/DX2 ! ! R5 R(4,5) 0.97 estimate D2E/DX2 ! ! R6 R(4,14) 1.4155 estimate D2E/DX2 ! ! R7 R(6,11) 1.3595 estimate D2E/DX2 ! ! R8 R(6,12) 1.3163 estimate D2E/DX2 ! ! R9 R(7,8) 1.3521 estimate D2E/DX2 ! ! R10 R(7,11) 1.3193 estimate D2E/DX2 ! ! R11 R(8,12) 1.3499 estimate D2E/DX2 ! ! R12 R(8,13) 1.4361 estimate D2E/DX2 ! ! R13 R(9,22) 1.337 estimate D2E/DX2 ! ! R14 R(9,24) 1.3453 estimate D2E/DX2 ! ! R15 R(10,31) 1.1625 estimate D2E/DX2 ! ! R16 R(11,32) 1.0815 estimate D2E/DX2 ! ! R17 R(12,33) 1.0804 estimate D2E/DX2 ! ! R18 R(13,14) 1.5468 estimate D2E/DX2 ! ! R19 R(13,42) 1.0888 estimate D2E/DX2 ! ! R20 R(13,43) 1.0941 estimate D2E/DX2 ! ! R21 R(14,15) 1.5679 estimate D2E/DX2 ! ! R22 R(14,21) 1.4724 estimate D2E/DX2 ! ! R23 R(15,16) 1.3974 estimate D2E/DX2 ! ! R24 R(15,20) 1.3958 estimate D2E/DX2 ! ! R25 R(16,17) 1.3895 estimate D2E/DX2 ! ! R26 R(16,34) 1.0839 estimate D2E/DX2 ! ! R27 R(17,18) 1.4019 estimate D2E/DX2 ! ! R28 R(18,19) 1.3702 estimate D2E/DX2 ! ! R29 R(18,35) 1.0893 estimate D2E/DX2 ! ! R30 R(19,20) 1.3626 estimate D2E/DX2 ! ! R31 R(21,22) 1.3875 estimate D2E/DX2 ! ! R32 R(21,36) 1.0845 estimate D2E/DX2 ! ! R33 R(23,24) 1.3938 estimate D2E/DX2 ! ! R34 R(23,37) 1.0822 estimate D2E/DX2 ! ! R35 R(24,25) 1.4698 estimate D2E/DX2 ! ! R36 R(25,26) 1.4016 estimate D2E/DX2 ! ! R37 R(25,30) 1.4022 estimate D2E/DX2 ! ! R38 R(26,27) 1.3865 estimate D2E/DX2 ! ! R39 R(26,38) 1.0863 estimate D2E/DX2 ! ! R40 R(27,28) 1.4017 estimate D2E/DX2 ! ! R41 R(27,39) 1.0857 estimate D2E/DX2 ! ! R42 R(28,29) 1.4019 estimate D2E/DX2 ! ! R43 R(28,31) 1.4302 estimate D2E/DX2 ! ! R44 R(29,30) 1.3863 estimate D2E/DX2 ! ! R45 R(29,40) 1.0858 estimate D2E/DX2 ! ! R46 R(30,41) 1.0852 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.7597 estimate D2E/DX2 ! ! A2 A(5,4,14) 107.9505 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.2707 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.0803 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.7105 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.3456 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.2208 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.2735 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.5021 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.0603 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.4357 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.4257 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.9453 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.6291 estimate D2E/DX2 ! ! A15 A(8,13,14) 110.9515 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.5835 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.9945 estimate D2E/DX2 ! ! A18 A(14,13,42) 110.2863 estimate D2E/DX2 ! ! A19 A(14,13,43) 108.1466 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.8817 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.7135 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.3638 estimate D2E/DX2 ! ! A23 A(4,14,21) 112.0337 estimate D2E/DX2 ! ! A24 A(13,14,15) 108.8513 estimate D2E/DX2 ! ! A25 A(13,14,21) 112.845 estimate D2E/DX2 ! ! A26 A(15,14,21) 107.0648 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.426 estimate D2E/DX2 ! ! A28 A(14,15,20) 120.9605 estimate D2E/DX2 ! ! A29 A(16,15,20) 119.2478 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.4451 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.9428 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.4007 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.8153 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.8563 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.2203 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.9268 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.2789 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6521 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.6316 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.9671 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.721 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.2033 estimate D2E/DX2 ! ! A43 A(14,21,22) 127.5085 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.4233 estimate D2E/DX2 ! ! A45 A(22,21,36) 115.0654 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.598 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.6478 estimate D2E/DX2 ! ! A48 A(9,22,21) 121.6894 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.5188 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.5888 estimate D2E/DX2 ! ! A51 A(24,23,37) 127.8796 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.8435 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.6902 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.4578 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.7619 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.1825 estimate D2E/DX2 ! ! A57 A(26,25,30) 119.0555 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.7344 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.4356 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.8238 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.7836 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.5756 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6401 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.9153 estimate D2E/DX2 ! ! A65 A(27,28,31) 119.9319 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.1525 estimate D2E/DX2 ! ! A67 A(28,29,30) 119.8697 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6064 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.5238 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.6397 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.7865 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.5737 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9068 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9624 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.2578 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 176.8389 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.2393 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 178.5574 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -165.9778 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -48.498 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.3858 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.2757 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.7789 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.8229 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.1775 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.8664 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -171.9911 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.3671 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.1449 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 1.1234 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -178.8769 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 171.2271 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -8.7732 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 97.9292 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -22.7875 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -142.4532 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -71.2649 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 168.0183 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 48.3527 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.7015 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.526 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.9103 estimate D2E/DX2 ! ! D29 D(22,9,24,25) -179.9094 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 69.3324 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -49.8535 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -168.5597 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -171.5628 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 69.2512 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -49.455 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -51.3844 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -170.5703 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 70.7235 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -6.0756 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -179.0801 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 108.8688 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -64.1356 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -128.8587 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 58.1368 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 7.7927 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -171.5649 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -110.1001 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 70.5423 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 130.1585 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -49.199 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -174.6954 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -0.0645 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.5702 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 173.0607 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 1.5365 estimate D2E/DX2 ! ! D56 D(14,15,20,19) 177.8133 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -171.4802 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 4.7966 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.9727 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -3.7591 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 5.2062 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -178.5802 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.1564 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 6.0195 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 5.6689 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -170.1552 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.3655 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 173.2583 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 173.3389 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.8315 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 4.2899 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -178.8603 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.3396 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.5101 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.7058 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.6383 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -177.9819 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.9507 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -170.4893 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 9.4086 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 10.6257 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -169.4763 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.6399 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 1.2776 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.462 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -178.6205 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.6574 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.307 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.4418 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.5937 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.1502 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.8355 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 178.9469 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.7384 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.1874 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9815 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.5008 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.3303 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.2071 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.8574 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9622 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0267 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.1106 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9256 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.8243 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.1395 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.204095 5.319097 7.771397 2 9 0 -0.046436 7.401654 1.278884 3 9 0 3.016425 10.145982 4.863450 4 8 0 2.701989 5.906549 5.087127 5 1 0 1.743372 5.759394 5.067884 6 7 0 4.762514 6.214323 1.511641 7 7 0 4.762683 8.217856 2.569594 8 7 0 4.677759 7.205842 3.462163 9 7 0 1.892829 7.699031 8.791853 10 7 0 -0.122443 9.182826 15.969341 11 6 0 4.815334 7.569814 1.421583 12 6 0 4.664768 6.023843 2.810380 13 6 0 4.426338 7.480832 4.849040 14 6 0 2.927482 7.300530 5.185769 15 6 0 2.073583 8.092934 4.136315 16 6 0 1.330900 7.389882 3.184054 17 6 0 0.663216 8.089198 2.186158 18 6 0 0.656084 9.490836 2.161417 19 6 0 1.432357 10.131807 3.090970 20 6 0 2.156510 9.483318 4.045857 21 6 0 2.573223 7.824657 6.515292 22 6 0 2.215544 7.098167 7.641944 23 6 0 1.762598 5.477809 9.406216 24 6 0 1.650727 6.816469 9.777939 25 6 0 1.278841 7.302014 11.114399 26 6 0 1.208342 6.441743 12.218711 27 6 0 0.847937 6.921391 13.468737 28 6 0 0.553197 8.281761 13.634083 29 6 0 0.627690 9.151650 12.537187 30 6 0 0.988585 8.662425 11.291297 31 6 0 0.180727 8.779828 14.921929 32 1 0 4.902966 8.095604 0.480577 33 1 0 4.583806 5.076537 3.323475 34 1 0 1.326287 6.306691 3.145875 35 1 0 -0.004508 10.008052 1.466609 36 1 0 2.577725 8.901379 6.645183 37 1 0 1.585780 4.601706 10.016466 38 1 0 1.450258 5.388156 12.111822 39 1 0 0.796726 6.253202 14.322962 40 1 0 0.400566 10.204937 12.671442 41 1 0 1.051008 9.325781 10.434695 42 1 0 4.735923 8.506588 5.042348 43 1 0 5.001692 6.793906 5.476934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.180157 0.000000 3 F 5.693404 5.455416 0.000000 4 O 2.792544 4.928681 4.256958 0.000000 5 H 2.777609 4.500772 4.572156 0.970037 0.000000 6 N 6.821399 4.958824 5.453567 4.138187 4.687115 7 N 6.481353 5.045765 3.468265 3.990811 4.626200 8 N 5.314915 5.207981 3.656236 2.869205 3.644335 9 N 2.608122 7.764914 4.762603 4.194368 4.201485 10 N 9.356680 14.798239 11.581061 11.710422 11.577690 11 C 7.225264 4.866770 4.660382 4.546305 5.100008 12 C 5.582407 5.141915 4.891233 3.008295 3.701461 13 C 4.260473 5.723460 3.015143 2.347005 3.195238 14 C 3.336890 4.911025 2.865030 1.415542 1.947078 15 C 4.574388 3.624536 2.373327 2.465607 2.534220 16 C 5.108262 2.350929 3.641079 2.775220 2.525359 17 C 6.422045 1.341443 4.115318 4.163673 3.859931 18 C 7.160420 2.374254 3.647110 5.058915 4.853185 19 C 6.757526 3.595027 2.377216 4.842459 4.808629 20 C 5.587723 4.103954 1.359057 3.764979 3.883662 21 C 2.826992 5.870393 2.883324 2.394864 2.654987 22 C 1.783810 6.759970 4.201264 2.860712 2.939565 23 C 1.700806 8.545602 6.633298 4.440811 4.347503 24 C 2.564089 8.686584 6.091222 4.892527 4.828106 25 C 3.995462 9.924900 7.083905 6.348282 6.257460 26 C 4.693662 11.053312 8.431513 7.305950 7.203207 27 C 6.071754 12.232051 9.441996 8.644004 8.527976 28 C 6.773030 12.401012 9.298753 9.127398 9.008808 29 C 6.315558 11.413427 8.098209 8.386703 8.279048 30 C 5.004498 10.144418 6.901470 7.001595 6.908557 31 C 8.197608 13.714359 10.539476 10.551579 10.424351 32 H 8.255238 5.061170 5.193521 5.554869 6.040223 33 H 5.050334 5.570068 5.525168 2.709359 3.402546 34 H 4.810545 2.563000 4.532856 2.412702 2.041473 35 H 8.161775 2.613486 4.547921 6.103737 5.837410 36 H 3.773685 6.158942 2.217221 3.378163 3.613321 37 H 2.436657 9.319291 7.703202 5.219858 5.084638 38 H 4.405942 11.119659 8.810714 7.154153 7.059801 39 H 6.765814 13.121655 10.467243 9.436675 9.316461 40 H 7.150845 11.740894 8.234739 9.016347 8.909550 41 H 4.947351 9.419953 5.964425 6.558458 6.480829 42 H 4.900812 6.185103 2.382497 3.301378 4.062399 43 H 3.907195 6.593677 3.943864 2.495593 3.442991 6 7 8 9 10 6 N 0.000000 7 N 2.265703 0.000000 8 N 2.189710 1.352059 0.000000 9 N 7.964982 6.871808 6.033628 0.000000 10 N 15.546701 14.295064 13.541784 7.601270 0.000000 11 C 1.359506 1.319341 2.077347 7.929604 15.447353 12 C 1.316267 2.209357 1.349856 6.802053 14.354610 13 C 3.585428 2.419133 1.436057 4.691700 12.134632 14 C 4.248106 3.324729 2.458303 3.772685 11.363560 15 C 4.201005 3.114720 2.832516 4.675667 12.084325 16 C 3.994356 3.583328 3.363433 5.644355 12.991937 17 C 4.557891 4.119370 4.304075 6.730482 13.848806 18 C 5.293441 4.318708 4.804894 6.978738 13.833284 19 C 5.378746 3.876353 4.385395 6.215344 13.006552 20 C 4.888746 3.251597 3.447360 5.077173 12.143039 21 C 5.694093 4.529556 3.759468 2.379380 9.924227 22 C 6.696928 5.785357 4.852285 1.336964 8.897052 23 C 8.477397 7.952847 6.842224 2.308296 7.768857 24 C 8.853106 7.975487 7.014525 1.345323 6.861285 25 C 10.272877 9.273059 8.373685 2.434918 5.391800 26 C 11.283847 10.435199 9.449753 3.713846 4.832365 27 C 12.601429 11.653213 10.718208 4.854870 3.508382 28 C 12.997933 11.838360 11.028942 5.057804 2.592651 29 C 12.136199 10.831576 10.126465 4.211675 3.513311 30 C 10.764637 9.513651 8.776501 2.827190 4.836248 31 C 14.401750 13.186748 12.410760 6.455792 1.162494 32 H 2.149893 2.097288 3.119655 8.848475 16.319884 33 H 2.146913 3.235463 2.135884 6.634907 14.104195 34 H 3.806167 3.974100 3.484376 5.842658 13.221658 35 H 6.092529 5.210325 5.810184 7.911426 14.526670 36 H 6.192481 4.674577 4.173321 2.554000 9.711336 37 H 9.220858 8.867083 7.700698 3.344754 7.703337 38 H 11.136311 10.489684 9.409429 4.069178 5.635012 39 H 13.411150 12.559074 11.572679 5.821085 3.483982 40 H 12.629044 11.181408 10.587718 4.853620 3.492046 41 H 10.152701 8.767203 8.140250 2.460469 5.659481 42 H 4.209641 2.489698 2.047513 4.774319 11.977487 43 H 4.014557 3.246134 2.081808 4.633893 11.918654 11 12 13 14 15 11 C 0.000000 12 C 2.083616 0.000000 13 C 3.450608 2.517102 0.000000 14 C 4.219668 3.207891 1.546759 0.000000 15 C 3.893664 3.571202 2.533397 1.567929 0.000000 16 C 3.908959 3.622205 3.515990 2.562015 1.397377 17 C 4.253753 4.546181 4.649961 3.840126 2.406712 18 C 4.640802 5.339545 5.047598 4.370743 2.804221 19 C 4.560175 5.234747 4.368341 3.826188 2.379269 20 C 4.197339 4.448115 3.131641 2.580380 1.395789 21 C 5.571165 4.619942 2.515680 1.472359 2.445638 22 C 6.758273 5.522398 3.582507 2.565268 3.646800 23 C 8.800571 7.226742 5.645836 4.742514 5.891303 24 C 8.967215 7.632796 5.695563 4.790871 5.799663 25 C 10.321297 9.058419 7.013803 6.153590 7.067590 26 C 11.439445 10.031860 8.108468 7.290763 8.294589 27 C 12.700182 11.356688 9.349711 8.548439 9.485190 28 C 12.954452 11.796430 9.634298 8.830292 9.620542 29 C 11.983122 10.985989 8.736645 7.922060 8.589886 30 C 10.641854 9.612616 7.397093 6.549164 7.259153 31 C 14.324910 13.205745 11.007983 10.223786 10.971973 32 H 1.081493 3.126806 4.437182 5.164640 4.622752 33 H 3.144396 1.080375 2.851803 3.340313 4.007565 34 H 4.091713 3.367197 3.726888 2.777176 2.174876 35 H 5.401658 6.283453 6.120464 5.455217 3.887605 36 H 5.836605 5.228927 2.943035 2.194296 2.683684 37 H 9.649440 7.964315 6.562044 5.693808 6.855859 38 H 11.417731 9.861744 8.123075 7.335501 8.444707 39 H 13.576754 12.147177 10.219411 9.440620 10.429897 40 H 12.369049 11.528465 9.209645 8.417612 8.950304 41 H 9.924201 9.060477 6.782052 5.930769 6.498859 42 H 3.740828 3.339276 1.088754 2.178441 2.842545 43 H 4.133114 2.795894 1.094144 2.154946 3.472543 16 17 18 19 20 16 C 0.000000 17 C 1.389475 0.000000 18 C 2.432112 1.401874 0.000000 19 C 2.745380 2.362734 1.370223 0.000000 20 C 2.409732 2.762603 2.408827 1.362624 0.000000 21 C 3.581835 4.739147 5.040615 4.283748 3.003817 22 C 4.554171 5.758252 6.180045 5.525189 4.315585 23 C 6.523625 7.756109 8.355589 7.851821 6.703187 24 C 6.626493 7.760809 8.133447 7.466907 6.342292 25 C 7.931003 8.983994 9.237676 8.509213 7.449341 26 C 9.085099 10.181522 10.523836 9.847965 8.771872 27 C 10.306670 11.344359 11.597170 10.878712 9.852233 28 C 10.516814 11.450073 11.536660 10.740243 9.795327 29 C 9.543554 10.405473 10.381351 9.530961 8.634233 30 C 8.213643 9.128965 9.173414 8.342744 7.384735 31 C 11.875713 12.763606 12.789142 11.973555 11.076442 32 H 4.535029 4.569959 4.775762 4.796395 4.709564 33 H 3.994046 5.073524 6.021911 5.961665 5.082649 34 H 1.083873 2.130270 3.399575 3.826980 3.404438 35 H 3.404078 2.155367 1.089336 2.172198 3.405564 36 H 3.977262 4.920151 4.913687 3.931698 2.696770 37 H 7.383816 8.621337 9.298910 8.863862 7.733307 38 H 9.150202 10.316679 10.792278 10.192071 9.073529 39 H 11.209489 12.275615 12.585914 11.899800 10.858248 40 H 9.939848 10.699837 10.537355 9.636150 8.832032 41 H 7.509849 8.349724 8.284343 7.397662 6.485692 42 H 4.036641 4.991891 5.090540 4.166865 2.932638 43 H 4.368890 5.597264 6.095112 5.438250 4.168450 21 22 23 24 25 21 C 0.000000 22 C 1.387468 0.000000 23 C 3.810807 2.437904 0.000000 24 C 3.537274 2.227296 1.393809 0.000000 25 C 4.806284 3.602348 2.545512 1.469755 0.000000 26 C 6.025308 4.732034 3.024318 2.508683 1.401621 27 C 7.221004 5.987747 4.407336 3.778554 2.423522 28 C 7.413949 6.330089 5.215329 4.268665 2.799155 29 C 6.466006 5.540891 4.958639 3.756744 2.422700 30 C 5.101290 4.155732 3.780794 2.477143 1.402234 31 C 8.792493 7.743813 6.620327 5.698799 4.229311 32 H 6.474481 7.713773 9.817423 9.932481 11.262426 33 H 4.667152 5.323986 6.717140 7.300029 8.750659 34 H 3.900262 4.651005 6.330030 6.659535 8.030585 35 H 6.074628 7.178497 9.310377 9.055618 10.101954 36 H 1.084538 2.091956 4.473094 3.875608 4.921276 37 H 4.860111 3.502467 1.082232 2.228517 2.931097 38 H 6.206346 4.846608 2.725050 2.743588 2.164969 39 H 8.159971 6.882079 5.070358 4.658736 3.409885 40 H 6.948694 6.184013 5.904453 4.627848 3.409210 41 H 4.464553 3.757375 4.046111 2.662262 2.146984 42 H 2.704046 3.885082 6.087488 5.899217 7.090290 43 H 2.835154 3.541534 5.259572 5.452350 6.774866 26 27 28 29 30 26 C 0.000000 27 C 1.386549 0.000000 28 C 2.412086 1.401719 0.000000 29 C 2.789656 2.427004 1.401940 0.000000 30 C 2.416572 2.791456 2.413113 1.386300 0.000000 31 C 3.718874 2.451678 1.430158 2.454592 3.721278 32 H 12.416493 13.657025 13.855319 12.835695 11.511530 33 H 9.611596 10.967522 11.525099 10.823580 9.448301 34 H 9.074608 10.352205 10.700518 9.837610 8.485955 35 H 11.392860 12.421965 12.301973 11.121636 9.966014 36 H 6.244136 7.312551 7.302559 6.211359 4.916181 37 H 2.894491 4.224160 5.262717 5.289042 4.297822 38 H 1.086275 2.134202 3.390420 3.875750 3.406940 39 H 2.152405 1.085725 2.156134 3.408602 3.877133 40 H 3.875448 3.408445 2.156057 1.085828 2.151723 41 H 3.394870 3.876563 3.402040 2.151742 1.085221 42 H 8.258789 9.414527 9.558434 8.571248 7.288086 43 H 7.743712 9.007710 9.409671 8.633541 7.307750 31 32 33 34 35 31 C 0.000000 32 H 15.209219 0.000000 33 H 12.947031 4.159170 0.000000 34 H 12.087355 4.805898 3.486582 0.000000 35 H 13.512531 5.358453 6.987161 4.276801 0.000000 36 H 8.617708 6.637649 5.448626 4.532511 5.891543 37 H 6.595032 10.683830 7.349133 7.083737 10.240002 38 H 4.583868 12.431304 9.335485 9.013727 11.695313 39 H 2.668718 14.555661 11.692529 11.189753 13.417402 40 H 2.672818 13.165792 11.453579 10.333911 11.213881 41 H 4.603338 10.744086 9.005897 7.894148 9.055726 42 H 10.882582 4.583292 3.839650 4.479037 6.124703 43 H 10.788583 5.164082 2.785924 4.379477 7.174641 36 37 38 39 40 36 H 0.000000 37 H 5.553079 0.000000 38 H 6.595306 2.242183 0.000000 39 H 8.314631 4.679311 2.462630 0.000000 40 H 6.538737 6.312672 4.961492 4.301241 0.000000 41 H 4.107479 4.772607 4.298493 4.962260 2.489785 42 H 2.717123 7.064938 8.396289 10.330770 8.937717 43 H 3.417874 6.089462 7.655753 9.809501 9.196001 41 42 43 41 H 0.000000 42 H 6.582331 0.000000 43 H 6.826250 1.786835 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3436233 0.0578090 0.0549612 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2817.7824838023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2817.7373712368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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. Error on total polarization charges = 0.01004 SCF Done: E(RAPFD) = -1753.58962249 A.U. after 18 cycles NFock= 18 Conv=0.65D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03632 -24.75984 -24.75969 -19.23454 -14.46745 Alpha occ. eigenvalues -- -14.40409 -14.39997 -14.38323 -14.36851 -10.32400 Alpha occ. eigenvalues -- -10.31210 -10.30277 -10.29602 -10.28930 -10.28605 Alpha occ. eigenvalues -- -10.28071 -10.27535 -10.27447 -10.27143 -10.26852 Alpha occ. eigenvalues -- -10.26055 -10.25795 -10.25432 -10.24789 -10.24711 Alpha occ. eigenvalues -- -10.24316 -10.23871 -10.22984 -10.22472 -10.20347 Alpha occ. eigenvalues -- -8.05125 -5.99757 -5.99387 -5.99169 -1.24818 Alpha occ. eigenvalues -- -1.24322 -1.11282 -1.09176 -1.01876 -0.93837 Alpha occ. eigenvalues -- -0.93606 -0.90644 -0.89201 -0.87167 -0.85351 Alpha occ. eigenvalues -- -0.84999 -0.82508 -0.79185 -0.79013 -0.76669 Alpha occ. eigenvalues -- -0.76024 -0.73668 -0.68738 -0.67492 -0.65122 Alpha occ. eigenvalues -- -0.64842 -0.63436 -0.62759 -0.61679 -0.60782 Alpha occ. eigenvalues -- -0.59064 -0.58039 -0.56607 -0.55755 -0.55173 Alpha occ. eigenvalues -- -0.54085 -0.53094 -0.51679 -0.51260 -0.50594 Alpha occ. eigenvalues -- -0.49061 -0.48447 -0.47932 -0.47304 -0.47002 Alpha occ. eigenvalues -- -0.46229 -0.45600 -0.45237 -0.44726 -0.44644 Alpha occ. eigenvalues -- -0.43916 -0.43721 -0.42829 -0.42526 -0.42220 Alpha occ. eigenvalues -- -0.41828 -0.39901 -0.39716 -0.38721 -0.38281 Alpha occ. eigenvalues -- -0.38018 -0.37583 -0.37213 -0.36176 -0.35177 Alpha occ. eigenvalues -- -0.34647 -0.33322 -0.32864 -0.32210 -0.31573 Alpha occ. eigenvalues -- -0.30608 -0.29700 -0.28741 -0.28038 -0.27024 Alpha occ. eigenvalues -- -0.26457 -0.24523 -0.19198 Alpha virt. eigenvalues -- -0.15521 -0.07444 -0.02640 -0.01787 -0.00250 Alpha virt. eigenvalues -- 0.00511 0.00847 0.01089 0.02737 0.03578 Alpha virt. eigenvalues -- 0.05114 0.06727 0.08851 0.09891 0.10535 Alpha virt. eigenvalues -- 0.10892 0.12214 0.12654 0.13773 0.14187 Alpha virt. eigenvalues -- 0.15116 0.15419 0.15681 0.16406 0.17035 Alpha virt. eigenvalues -- 0.17463 0.17590 0.17621 0.18792 0.19196 Alpha virt. eigenvalues -- 0.19906 0.20548 0.20776 0.22082 0.22489 Alpha virt. eigenvalues -- 0.23302 0.24050 0.24914 0.25588 0.26740 Alpha virt. eigenvalues -- 0.27396 0.28795 0.29426 0.29952 0.30281 Alpha virt. eigenvalues -- 0.32237 0.32631 0.33954 0.35003 0.35656 Alpha virt. eigenvalues -- 0.36360 0.37371 0.38615 0.39987 0.40514 Alpha virt. eigenvalues -- 0.41353 0.43126 0.44535 0.45328 0.46377 Alpha virt. eigenvalues -- 0.47537 0.48451 0.49291 0.49813 0.50127 Alpha virt. eigenvalues -- 0.50448 0.51373 0.52491 0.52832 0.53223 Alpha virt. eigenvalues -- 0.53890 0.54235 0.54461 0.54979 0.55683 Alpha virt. eigenvalues -- 0.55800 0.56589 0.56992 0.57650 0.57949 Alpha virt. eigenvalues -- 0.58688 0.59134 0.59419 0.59749 0.60280 Alpha virt. eigenvalues -- 0.60890 0.61255 0.62157 0.62427 0.62775 Alpha virt. eigenvalues -- 0.63896 0.64295 0.65180 0.65448 0.66240 Alpha virt. eigenvalues -- 0.66491 0.66799 0.66955 0.67464 0.68217 Alpha virt. eigenvalues -- 0.70495 0.70566 0.71275 0.71307 0.72392 Alpha virt. eigenvalues -- 0.72696 0.72880 0.73890 0.75240 0.75927 Alpha virt. eigenvalues -- 0.76626 0.77191 0.77498 0.77880 0.78699 Alpha virt. eigenvalues -- 0.78781 0.79224 0.79991 0.80044 0.80887 Alpha virt. eigenvalues -- 0.82269 0.82533 0.82942 0.83682 0.83870 Alpha virt. eigenvalues -- 0.84087 0.84720 0.85958 0.86235 0.86620 Alpha virt. eigenvalues -- 0.86907 0.87780 0.88296 0.88574 0.89122 Alpha virt. eigenvalues -- 0.89745 0.90146 0.90867 0.91340 0.92736 Alpha virt. eigenvalues -- 0.92850 0.93781 0.94499 0.95272 0.96368 Alpha virt. eigenvalues -- 0.97472 0.98810 0.99066 1.00339 1.01511 Alpha virt. eigenvalues -- 1.01969 1.03008 1.04550 1.05267 1.06421 Alpha virt. eigenvalues -- 1.07512 1.09522 1.10201 1.11201 1.12810 Alpha virt. eigenvalues -- 1.12980 1.15407 1.16399 1.16816 1.18165 Alpha virt. eigenvalues -- 1.19495 1.21307 1.21485 1.22088 1.22588 Alpha virt. eigenvalues -- 1.22952 1.24125 1.24887 1.25438 1.26881 Alpha virt. eigenvalues -- 1.27421 1.28691 1.29888 1.30462 1.31731 Alpha virt. eigenvalues -- 1.31848 1.33421 1.34699 1.35410 1.35481 Alpha virt. eigenvalues -- 1.36384 1.36613 1.37404 1.37764 1.38388 Alpha virt. eigenvalues -- 1.39216 1.40461 1.40886 1.42118 1.42973 Alpha virt. eigenvalues -- 1.43889 1.44064 1.45862 1.46626 1.46972 Alpha virt. eigenvalues -- 1.47903 1.48602 1.49766 1.49849 1.50241 Alpha virt. eigenvalues -- 1.51577 1.52449 1.53311 1.53863 1.56857 Alpha virt. eigenvalues -- 1.57932 1.59194 1.61662 1.62490 1.64209 Alpha virt. eigenvalues -- 1.66446 1.66729 1.68692 1.70161 1.71831 Alpha virt. eigenvalues -- 1.72526 1.74707 1.75784 1.76389 1.76995 Alpha virt. eigenvalues -- 1.77324 1.78306 1.79264 1.79796 1.80726 Alpha virt. eigenvalues -- 1.81335 1.82254 1.83135 1.83674 1.84779 Alpha virt. eigenvalues -- 1.85246 1.86983 1.87781 1.88548 1.88776 Alpha virt. eigenvalues -- 1.89196 1.91019 1.91381 1.91836 1.91965 Alpha virt. eigenvalues -- 1.92939 1.93032 1.94493 1.95316 1.95757 Alpha virt. eigenvalues -- 1.95992 1.96854 1.97124 1.98224 1.99338 Alpha virt. eigenvalues -- 2.00311 2.01285 2.02260 2.02516 2.03010 Alpha virt. eigenvalues -- 2.04684 2.05574 2.06014 2.06135 2.07058 Alpha virt. eigenvalues -- 2.08514 2.09246 2.10321 2.10519 2.10974 Alpha virt. eigenvalues -- 2.12837 2.13902 2.15013 2.16434 2.17224 Alpha virt. eigenvalues -- 2.19095 2.20328 2.21929 2.22829 2.24395 Alpha virt. eigenvalues -- 2.24509 2.25867 2.26406 2.27415 2.27975 Alpha virt. eigenvalues -- 2.28840 2.30124 2.30956 2.31057 2.31847 Alpha virt. eigenvalues -- 2.32494 2.33066 2.34916 2.36270 2.36762 Alpha virt. eigenvalues -- 2.38221 2.38391 2.39053 2.39632 2.40210 Alpha virt. eigenvalues -- 2.41142 2.42965 2.43903 2.44574 2.45401 Alpha virt. eigenvalues -- 2.47333 2.47724 2.48079 2.49565 2.50001 Alpha virt. eigenvalues -- 2.50552 2.51217 2.51881 2.53199 2.53596 Alpha virt. eigenvalues -- 2.55179 2.55675 2.56911 2.58434 2.59670 Alpha virt. eigenvalues -- 2.59879 2.61144 2.61254 2.62669 2.63566 Alpha virt. eigenvalues -- 2.64005 2.64025 2.64334 2.65700 2.66272 Alpha virt. eigenvalues -- 2.68034 2.68301 2.69751 2.70539 2.71200 Alpha virt. eigenvalues -- 2.72122 2.74513 2.76910 2.77330 2.79132 Alpha virt. eigenvalues -- 2.80481 2.81925 2.82520 2.83064 2.83834 Alpha virt. eigenvalues -- 2.85135 2.87644 2.89302 2.90779 2.93734 Alpha virt. eigenvalues -- 2.95158 2.95895 2.97679 2.99227 3.04763 Alpha virt. eigenvalues -- 3.05080 3.06879 3.07544 3.09157 3.13166 Alpha virt. eigenvalues -- 3.15178 3.16797 3.18313 3.19295 3.21903 Alpha virt. eigenvalues -- 3.25284 3.26484 3.30588 3.33340 3.35932 Alpha virt. eigenvalues -- 3.39048 3.41182 3.42256 3.43852 3.45292 Alpha virt. eigenvalues -- 3.48748 3.51583 3.51987 3.57348 3.67853 Alpha virt. eigenvalues -- 3.82188 3.83723 3.95257 4.04653 4.05260 Alpha virt. eigenvalues -- 4.06056 4.10739 4.12336 4.13504 4.15590 Alpha virt. eigenvalues -- 4.16419 4.18218 4.18993 4.22870 4.26849 Alpha virt. eigenvalues -- 4.29494 4.33753 4.34686 4.40078 4.42530 Alpha virt. eigenvalues -- 4.43048 4.43828 4.47959 4.53355 4.63122 Alpha virt. eigenvalues -- 4.66261 4.71503 4.79736 4.90960 5.25578 Alpha virt. eigenvalues -- 5.57873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.229737 -0.000000 -0.000003 0.022146 -0.001106 0.000000 2 F -0.000000 9.100306 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.133074 0.000008 0.000001 -0.000000 4 O 0.022146 0.000000 0.000008 8.208111 0.288079 -0.000075 5 H -0.001106 0.000000 0.000001 0.288079 0.376190 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000075 0.000006 6.775984 7 N -0.000000 0.000000 -0.000047 0.000164 0.000003 -0.067340 8 N -0.000025 0.000000 -0.000474 -0.002883 -0.000160 -0.076311 9 N -0.074062 -0.000000 -0.000006 0.000251 0.000003 -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 0.447446 12 C 0.000005 -0.000001 -0.000013 0.003491 -0.000386 0.504658 13 C -0.000135 0.000000 -0.001810 -0.067941 0.008346 0.005777 14 C -0.002018 -0.000019 -0.002075 0.194672 -0.024703 -0.000061 15 C 0.000829 0.004231 -0.063076 -0.036103 -0.004830 -0.000237 16 C -0.000014 -0.040617 0.002108 -0.003804 0.003289 -0.000612 17 C -0.000007 0.274149 0.000061 0.000953 0.000004 -0.000104 18 C 0.000001 -0.042732 0.001861 -0.000006 -0.000032 0.000000 19 C -0.000002 0.004388 -0.039226 -0.000102 0.000014 0.000006 20 C -0.000064 0.000060 0.250246 0.002645 0.000417 0.000033 21 C -0.072605 0.000000 -0.002332 -0.055120 -0.003936 -0.000002 22 C 0.265913 0.000000 0.000785 -0.007486 0.001388 0.000000 23 C 0.307155 0.000000 0.000000 0.000592 -0.000158 0.000000 24 C -0.072823 0.000000 -0.000000 0.000027 -0.000003 0.000000 25 C 0.002003 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000139 -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 0.000127 -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 -0.041276 33 H 0.000026 0.000000 0.000000 0.004603 -0.000166 -0.029784 34 H -0.000047 -0.000763 -0.000013 0.008790 0.000126 0.000109 35 H -0.000000 0.000148 -0.000007 -0.000000 -0.000000 0.000000 36 H 0.004151 -0.000000 0.017597 0.002656 -0.000026 -0.000000 37 H -0.025996 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H -0.000003 -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 0.000090 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000018 -0.000000 0.011130 0.002866 -0.000202 -0.000187 43 H 0.000935 -0.000000 0.000128 -0.001448 -0.000267 0.000075 7 8 9 10 11 12 1 S -0.000000 -0.000025 -0.074062 -0.000000 -0.000000 0.000005 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000006 -0.000001 3 F -0.000047 -0.000474 -0.000006 0.000000 0.000019 -0.000013 4 O 0.000164 -0.002883 0.000251 0.000000 -0.000001 0.003491 5 H 0.000003 -0.000160 0.000003 0.000000 0.000003 -0.000386 6 N -0.067340 -0.076311 -0.000000 0.000000 0.447446 0.504658 7 N 6.801777 0.279391 -0.000000 0.000000 0.466305 -0.103481 8 N 0.279391 6.753395 0.000000 0.000000 -0.116290 0.374704 9 N -0.000000 0.000000 6.944070 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.742048 0.000000 0.000000 11 C 0.466305 -0.116290 0.000000 0.000000 4.721326 -0.125558 12 C -0.103481 0.374704 0.000000 0.000000 -0.125558 4.702512 13 C -0.053395 0.237704 -0.000022 0.000000 0.009337 -0.042724 14 C -0.002817 -0.044450 0.002757 -0.000000 -0.000040 -0.002188 15 C -0.000114 -0.012368 -0.000072 -0.000000 0.000483 -0.000064 16 C -0.001386 0.004003 0.000000 0.000000 0.000764 0.003366 17 C 0.000256 -0.000253 -0.000000 0.000000 0.000672 -0.000019 18 C -0.000219 0.000063 0.000000 0.000000 0.000046 0.000004 19 C 0.000155 -0.000325 -0.000001 0.000000 0.000006 -0.000043 20 C 0.003930 -0.002529 -0.000019 0.000000 -0.000031 -0.000015 21 C -0.000136 0.004841 -0.047615 0.000000 -0.000008 0.000338 22 C -0.000001 -0.000015 0.375275 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.109916 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.459234 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064390 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004855 -0.000092 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000125 -0.000146 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.099696 0.000000 0.000000 29 C -0.000000 0.000000 0.000624 -0.000049 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009926 -0.000092 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.890694 0.000000 0.000000 32 H -0.047878 0.005468 -0.000000 0.000000 0.404244 0.006003 33 H 0.003046 -0.040897 -0.000000 0.000000 0.005516 0.391033 34 H -0.000078 0.000038 0.000000 0.000000 -0.000046 0.001299 35 H -0.000002 -0.000000 -0.000000 0.000000 0.000001 -0.000000 36 H -0.000011 0.000041 0.000977 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003735 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000018 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000536 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000004 0.000515 -0.000000 0.000000 41 H -0.000000 0.000000 0.015592 -0.000000 0.000000 0.000000 42 H 0.004218 -0.030312 0.000002 0.000000 -0.000059 0.003974 43 H 0.002643 -0.035198 -0.000018 0.000000 -0.000249 -0.000705 13 14 15 16 17 18 1 S -0.000135 -0.002018 0.000829 -0.000014 -0.000007 0.000001 2 F 0.000000 -0.000019 0.004231 -0.040617 0.274149 -0.042732 3 F -0.001810 -0.002075 -0.063076 0.002108 0.000061 0.001861 4 O -0.067941 0.194672 -0.036103 -0.003804 0.000953 -0.000006 5 H 0.008346 -0.024703 -0.004830 0.003289 0.000004 -0.000032 6 N 0.005777 -0.000061 -0.000237 -0.000612 -0.000104 0.000000 7 N -0.053395 -0.002817 -0.000114 -0.001386 0.000256 -0.000219 8 N 0.237704 -0.044450 -0.012368 0.004003 -0.000253 0.000063 9 N -0.000022 0.002757 -0.000072 0.000000 -0.000000 0.000000 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009337 -0.000040 0.000483 0.000764 0.000672 0.000046 12 C -0.042724 -0.002188 -0.000064 0.003366 -0.000019 0.000004 13 C 5.042739 0.340083 -0.083189 -0.008650 0.000011 -0.000073 14 C 0.340083 4.996186 0.235233 -0.044088 0.004272 -0.000354 15 C -0.083189 0.235233 5.303978 0.426842 -0.021626 -0.016592 16 C -0.008650 -0.044088 0.426842 5.218203 0.486135 -0.084296 17 C 0.000011 0.004272 -0.021626 0.486135 4.526315 0.496255 18 C -0.000073 -0.000354 -0.016592 -0.084296 0.496255 5.086833 19 C 0.001089 0.008607 -0.066800 -0.064369 -0.023401 0.472035 20 C 0.000925 -0.046296 0.475205 -0.039970 -0.025014 -0.058520 21 C -0.074227 0.371975 -0.069575 0.002165 0.000078 -0.000144 22 C -0.001202 -0.027937 0.001652 0.000096 -0.000003 -0.000002 23 C -0.000002 0.000054 0.000007 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000171 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 -0.000000 0.000006 0.000011 0.000011 33 H 0.001977 -0.000385 0.000126 0.000063 -0.000000 0.000000 34 H -0.000780 -0.009158 -0.042691 0.361123 -0.017665 0.005944 35 H 0.000001 0.000012 0.000476 0.005131 -0.043885 0.367350 36 H -0.001305 -0.023970 -0.008454 -0.000227 0.000007 -0.000015 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 0.376414 -0.030503 -0.006000 0.000068 0.000013 -0.000009 43 H 0.386223 -0.039024 0.005834 0.000036 -0.000001 -0.000000 19 20 21 22 23 24 1 S -0.000002 -0.000064 -0.072605 0.265913 0.307155 -0.072823 2 F 0.004388 0.000060 0.000000 0.000000 0.000000 0.000000 3 F -0.039226 0.250246 -0.002332 0.000785 0.000000 -0.000000 4 O -0.000102 0.002645 -0.055120 -0.007486 0.000592 0.000027 5 H 0.000014 0.000417 -0.003936 0.001388 -0.000158 -0.000003 6 N 0.000006 0.000033 -0.000002 0.000000 0.000000 0.000000 7 N 0.000155 0.003930 -0.000136 -0.000001 -0.000000 -0.000000 8 N -0.000325 -0.002529 0.004841 -0.000015 -0.000000 -0.000000 9 N -0.000001 -0.000019 -0.047615 0.375275 -0.109916 0.459234 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000006 -0.000031 -0.000008 -0.000000 0.000000 -0.000000 12 C -0.000043 -0.000015 0.000338 -0.000002 -0.000000 -0.000000 13 C 0.001089 0.000925 -0.074227 -0.001202 -0.000002 0.000004 14 C 0.008607 -0.046296 0.371975 -0.027937 0.000054 -0.000171 15 C -0.066800 0.475205 -0.069575 0.001652 0.000007 0.000003 16 C -0.064369 -0.039970 0.002165 0.000096 -0.000001 -0.000000 17 C -0.023401 -0.025014 0.000078 -0.000003 -0.000000 0.000000 18 C 0.472035 -0.058520 -0.000144 -0.000002 -0.000000 -0.000000 19 C 5.360763 0.564173 0.001387 -0.000012 0.000000 0.000000 20 C 0.564173 4.552099 -0.003676 0.000229 -0.000000 0.000000 21 C 0.001387 -0.003676 5.216188 0.452358 0.005128 0.004440 22 C -0.000012 0.000229 0.452358 5.017860 -0.053879 -0.064866 23 C 0.000000 -0.000000 0.005128 -0.053879 5.460959 0.454407 24 C 0.000000 0.000000 0.004440 -0.064866 0.454407 4.693332 25 C 0.000000 0.000000 -0.000228 0.011966 -0.070436 0.339820 26 C -0.000000 0.000000 0.000004 -0.000078 -0.016142 -0.045443 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000105 0.006303 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000608 29 C -0.000000 -0.000000 -0.000000 -0.000014 -0.000218 0.006802 30 C -0.000000 -0.000000 -0.000019 -0.000003 0.010962 -0.042332 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000002 32 H 0.000003 0.000002 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000008 0.000039 -0.000000 0.000000 -0.000000 34 H 0.000061 0.003340 0.000573 -0.000013 -0.000000 -0.000000 35 H -0.031348 0.002767 0.000002 -0.000000 0.000000 0.000000 36 H 0.000188 0.000327 0.350427 -0.027031 0.000046 0.000435 37 H 0.000000 0.000000 -0.000075 0.002390 0.361511 -0.007187 38 H -0.000000 0.000000 0.000000 -0.000002 0.004377 -0.009885 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000004 -0.000163 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000157 41 H -0.000000 -0.000000 -0.000035 -0.000312 0.000573 -0.011211 42 H 0.000073 0.001163 -0.000837 0.000165 0.000000 0.000000 43 H -0.000001 0.000017 -0.002228 0.001025 -0.000001 -0.000001 25 26 27 28 29 30 1 S 0.002003 0.000139 0.000001 -0.000001 0.000013 0.000127 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 -0.064390 0.004855 -0.000125 -0.000003 0.000624 -0.009926 10 N 0.000013 -0.000092 -0.000146 -0.099696 -0.000049 -0.000092 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 -0.000228 0.000004 -0.000000 0.000000 -0.000000 -0.000019 22 C 0.011966 -0.000078 0.000002 0.000000 -0.000014 -0.000003 23 C -0.070436 -0.016142 0.000105 0.000000 -0.000218 0.010962 24 C 0.339820 -0.045443 0.006303 0.000608 0.006802 -0.042332 25 C 4.844675 0.540083 -0.030609 -0.020911 -0.033532 0.499989 26 C 0.540083 4.949201 0.510952 -0.041785 -0.046942 -0.062096 27 C -0.030609 0.510952 4.857178 0.534625 -0.031153 -0.045561 28 C -0.020911 -0.041785 0.534625 4.917136 0.529345 -0.039597 29 C -0.033532 -0.046942 -0.031153 0.529345 4.879904 0.494086 30 C 0.499989 -0.062096 -0.045561 -0.039597 0.494086 4.969898 31 C 0.001078 0.005089 -0.041092 0.246247 -0.041116 0.004685 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 -0.004507 0.002358 0.000067 0.000001 0.000001 -0.000165 38 H -0.035035 0.374063 -0.029229 0.003253 0.000498 0.004220 39 H 0.002553 -0.026620 0.379989 -0.038806 0.003728 0.000529 40 H 0.002744 0.000461 0.003814 -0.039623 0.380582 -0.027063 41 H -0.039396 0.004314 0.000430 0.003368 -0.031959 0.377815 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 -0.000047 -0.000000 0.004151 2 F 0.000000 -0.000000 0.000000 -0.000763 0.000148 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017597 4 O 0.000000 0.000000 0.004603 0.008790 -0.000000 0.002656 5 H 0.000000 0.000000 -0.000166 0.000126 -0.000000 -0.000026 6 N 0.000000 -0.041276 -0.029784 0.000109 0.000000 -0.000000 7 N 0.000000 -0.047878 0.003046 -0.000078 -0.000002 -0.000011 8 N 0.000000 0.005468 -0.040897 0.000038 -0.000000 0.000041 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000977 10 N 0.890694 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404244 0.005516 -0.000046 0.000001 -0.000000 12 C 0.000000 0.006003 0.391033 0.001299 -0.000000 -0.000005 13 C 0.000000 -0.000137 0.001977 -0.000780 0.000001 -0.001305 14 C 0.000000 0.000001 -0.000385 -0.009158 0.000012 -0.023970 15 C -0.000000 -0.000000 0.000126 -0.042691 0.000476 -0.008454 16 C -0.000000 0.000006 0.000063 0.361123 0.005131 -0.000227 17 C 0.000000 0.000011 -0.000000 -0.017665 -0.043885 0.000007 18 C -0.000000 0.000011 0.000000 0.005944 0.367350 -0.000015 19 C 0.000000 0.000003 0.000000 0.000061 -0.031348 0.000188 20 C 0.000000 0.000002 -0.000008 0.003340 0.002767 0.000327 21 C -0.000000 -0.000000 0.000039 0.000573 0.000002 0.350427 22 C 0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.027031 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000046 24 C -0.000002 0.000000 -0.000000 -0.000000 0.000000 0.000435 25 C 0.001078 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005089 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041092 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246247 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041116 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.004685 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.658394 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.508357 -0.000107 -0.000000 0.000000 -0.000000 33 H 0.000000 -0.000107 0.471415 0.000117 0.000000 -0.000001 34 H -0.000000 -0.000000 0.000117 0.526989 -0.000130 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000130 0.545129 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.472007 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000193 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.005242 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005406 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000172 -0.000000 -0.000000 0.000000 -0.000000 0.000077 42 H 0.000000 -0.000019 -0.000090 -0.000003 -0.000000 0.000450 43 H 0.000000 0.000005 0.000987 -0.000011 -0.000000 0.000060 37 38 39 40 41 42 1 S -0.025996 -0.000003 -0.000000 -0.000000 0.000090 -0.000018 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 0.011130 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002866 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000202 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000187 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004218 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030312 9 N 0.003735 0.000018 0.000001 -0.000004 0.015592 0.000002 10 N 0.000000 -0.000000 0.000536 0.000515 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000059 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003974 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.376414 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 -0.006000 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000068 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 0.000073 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001163 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000035 -0.000837 22 C 0.002390 -0.000002 -0.000000 0.000000 -0.000312 0.000165 23 C 0.361511 0.004377 0.000004 0.000001 0.000573 0.000000 24 C -0.007187 -0.009885 -0.000163 -0.000157 -0.011211 0.000000 25 C -0.004507 -0.035035 0.002553 0.002744 -0.039396 0.000000 26 C 0.002358 0.374063 -0.026620 0.000461 0.004314 0.000000 27 C 0.000067 -0.029229 0.379989 0.003814 0.000430 -0.000000 28 C 0.000001 0.003253 -0.038806 -0.039623 0.003368 0.000000 29 C 0.000001 0.000498 0.003728 0.380582 -0.031959 -0.000000 30 C -0.000165 0.004220 0.000529 -0.027063 0.377815 -0.000000 31 C 0.000000 -0.000193 -0.005242 -0.005406 -0.000172 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 -0.000090 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 0.000450 37 H 0.436132 0.002237 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002237 0.522055 -0.004010 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004010 0.508013 -0.000127 0.000014 0.000000 40 H 0.000000 0.000014 -0.000127 0.510004 -0.003950 0.000000 41 H -0.000008 -0.000127 0.000014 -0.003950 0.510563 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.488069 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016455 43 1 S 0.000935 2 F -0.000000 3 F 0.000128 4 O -0.001448 5 H -0.000267 6 N 0.000075 7 N 0.002643 8 N -0.035198 9 N -0.000018 10 N 0.000000 11 C -0.000249 12 C -0.000705 13 C 0.386223 14 C -0.039024 15 C 0.005834 16 C 0.000036 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000017 21 C -0.002228 22 C 0.001025 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 0.000987 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 -0.016455 43 H 0.497063 Mulliken charges: 1 1 S 0.415657 2 F -0.299145 3 F -0.307936 4 O -0.565082 5 H 0.358106 6 N -0.518104 7 N -0.284984 8 N -0.297159 9 N -0.501217 10 N -0.533731 11 C 0.186120 12 C 0.283815 13 C -0.075037 14 C 0.146405 15 C -0.023108 16 C -0.225364 17 C 0.342785 18 C -0.227412 19 C -0.187318 20 C 0.318565 21 C -0.077147 22 C 0.051758 23 C -0.355128 24 C 0.288830 25 C 0.054132 26 C -0.152321 27 C -0.115552 28 C 0.045837 29 C -0.110597 30 C -0.135452 31 C 0.287037 32 H 0.165306 33 H 0.192489 34 H 0.162912 35 H 0.154353 36 H 0.211641 37 H 0.229509 38 H 0.167748 39 H 0.179603 40 H 0.178192 41 H 0.174334 42 H 0.196090 43 H 0.200574 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.415657 2 F -0.299145 3 F -0.307936 4 O -0.206977 6 N -0.518104 7 N -0.284984 8 N -0.297159 9 N -0.501217 10 N -0.533731 11 C 0.351425 12 C 0.476304 13 C 0.321627 14 C 0.146405 15 C -0.023108 16 C -0.062452 17 C 0.342785 18 C -0.073059 19 C -0.187318 20 C 0.318565 21 C 0.134494 22 C 0.051758 23 C -0.125619 24 C 0.288830 25 C 0.054132 26 C 0.015427 27 C 0.064051 28 C 0.045837 29 C 0.067594 30 C 0.038882 31 C 0.287037 Electronic spatial extent (au): = 101931.6144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4725 Y= -9.4298 Z= 5.9661 Tot= 11.1686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.3043 YY= -315.6351 ZZ= -188.3078 XY= -10.3781 XZ= 39.6421 YZ= -41.1269 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.7781 YY= -87.5527 ZZ= 39.7746 XY= -10.3781 XZ= 39.6421 YZ= -41.1269 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1133.1760 YYY= -5636.4727 ZZZ= -5245.3201 XYY= -563.9152 XXY= -1394.0089 XXZ= -1146.3293 XZZ= 82.4618 YZZ= -2383.7696 YYZ= -2086.8171 XYZ= 191.4895 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7361.3829 YYYY= -80625.7995 ZZZZ= -111864.9682 XXXY= -8329.6566 XXXZ= -5408.9182 YYYX= -10672.3112 YYYZ= -38359.1840 ZZZX= -633.3135 ZZZY= -52790.7516 XXYY= -12402.0625 XXZZ= -12435.2647 YYZZ= -36500.3672 XXYZ= -9004.4714 YYXZ= -1103.3073 ZZXY= -3.1482 N-N= 2.817737371237D+03 E-N=-9.740588180047D+03 KE= 1.741047348558D+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 -0.001560786 0.001647396 0.004985323 2 9 -0.001823635 -0.003134707 -0.003423283 3 9 0.002944660 0.003160134 0.002819469 4 8 -0.002611668 0.002247665 -0.000040112 5 1 0.002708376 -0.001021305 -0.000234987 6 7 0.000146801 0.001570594 -0.002366041 7 7 0.000421980 -0.002002357 -0.000669897 8 7 -0.001061672 -0.001832976 -0.001901856 9 7 -0.000505535 0.000355337 0.002831428 10 7 -0.000307776 0.000460877 0.001070627 11 6 0.000435170 0.001867087 -0.003187720 12 6 -0.000505052 0.000044730 0.005952237 13 6 0.001383556 0.000556373 0.003871352 14 6 -0.002240799 -0.005101711 -0.001682997 15 6 0.002797663 0.000730997 0.003079188 16 6 0.000770938 -0.001445912 -0.001687014 17 6 0.000801070 0.003914634 0.003624253 18 6 -0.001331593 -0.006823422 0.000081610 19 6 0.003348713 0.015072449 0.002669785 20 6 -0.007073729 -0.009698403 -0.007249763 21 6 0.000189726 0.000198846 0.002037537 22 6 0.000527827 -0.003463230 -0.002026028 23 6 0.001977168 -0.003794005 -0.006581461 24 6 0.000015344 0.006164213 -0.000892276 25 6 -0.000371618 0.000337263 0.000752443 26 6 0.000611221 -0.001990822 -0.000415931 27 6 -0.000171049 -0.000767994 0.001680876 28 6 0.000382091 -0.000714707 -0.001156262 29 6 -0.000405008 0.002354790 0.000076785 30 6 0.000017792 0.000436863 -0.000235322 31 6 0.000482576 -0.000595198 -0.001771856 32 1 0.000107597 0.000083201 -0.000101638 33 1 0.000066565 0.000625056 0.000335706 34 1 -0.000464962 0.000123763 0.001109992 35 1 0.000188783 0.000034212 -0.000660336 36 1 0.000291678 0.000045421 0.000196879 37 1 0.000393872 -0.000163046 -0.000392535 38 1 -0.000418977 0.000650444 0.000472439 39 1 0.000190337 -0.000214548 -0.000791108 40 1 0.000164933 -0.000318814 -0.000575706 41 1 -0.000364176 0.000292745 0.000760198 42 1 0.000220100 -0.000695891 0.000328986 43 1 -0.000368506 0.000803962 -0.000692985 ------------------------------------------------------------------- Cartesian Forces: Max 0.015072449 RMS 0.002678033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008882461 RMS 0.001419780 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=-1.69266815D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03708922 RMS(Int)= 0.00037347 Iteration 2 RMS(Cart)= 0.00068054 RMS(Int)= 0.00002302 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37091 -0.00181 0.00000 -0.00661 -0.00661 3.36430 R2 3.21406 -0.00579 0.00000 -0.01625 -0.01626 3.19779 R3 2.53496 0.00489 0.00000 0.00856 0.00856 2.54352 R4 2.56825 0.00510 0.00000 0.00957 0.00957 2.57781 R5 1.83310 -0.00252 0.00000 -0.00470 -0.00470 1.82840 R6 2.67499 -0.00120 0.00000 -0.00278 -0.00278 2.67221 R7 2.56909 0.00019 0.00000 0.00080 0.00080 2.56989 R8 2.48738 0.00443 0.00000 0.00719 0.00719 2.49457 R9 2.55502 0.00135 0.00000 0.00206 0.00207 2.55709 R10 2.49319 0.00033 0.00000 0.00061 0.00061 2.49381 R11 2.55086 -0.00301 0.00000 -0.00575 -0.00575 2.54510 R12 2.71375 0.00174 0.00000 0.00431 0.00431 2.71806 R13 2.52650 0.00142 0.00000 0.00253 0.00254 2.52903 R14 2.54229 -0.00318 0.00000 -0.00558 -0.00558 2.53671 R15 2.19679 0.00120 0.00000 0.00095 0.00095 2.19775 R16 2.04373 0.00014 0.00000 0.00038 0.00038 2.04411 R17 2.04161 -0.00039 0.00000 -0.00109 -0.00109 2.04052 R18 2.92295 0.00060 0.00000 0.00214 0.00214 2.92509 R19 2.05745 -0.00053 0.00000 -0.00152 -0.00152 2.05593 R20 2.06763 -0.00110 0.00000 -0.00318 -0.00318 2.06446 R21 2.96296 0.00065 0.00000 0.00245 0.00245 2.96541 R22 2.78235 0.00008 0.00000 0.00022 0.00022 2.78258 R23 2.64066 -0.00074 0.00000 -0.00194 -0.00196 2.63869 R24 2.63766 0.00118 0.00000 0.00262 0.00261 2.64027 R25 2.62573 -0.00028 0.00000 -0.00099 -0.00101 2.62471 R26 2.04822 -0.00016 0.00000 -0.00045 -0.00045 2.04777 R27 2.64916 0.00059 0.00000 0.00122 0.00122 2.65038 R28 2.58935 0.00587 0.00000 0.01181 0.01184 2.60118 R29 2.05855 0.00032 0.00000 0.00092 0.00092 2.05947 R30 2.57499 0.00237 0.00000 0.00487 0.00490 2.57989 R31 2.62193 -0.00232 0.00000 -0.00484 -0.00484 2.61710 R32 2.04948 0.00007 0.00000 0.00020 0.00020 2.04968 R33 2.63392 0.00435 0.00000 0.00927 0.00926 2.64318 R34 2.04512 -0.00015 0.00000 -0.00043 -0.00043 2.04469 R35 2.77743 -0.00009 0.00000 -0.00026 -0.00026 2.77717 R36 2.64868 0.00056 0.00000 0.00124 0.00124 2.64992 R37 2.64984 0.00094 0.00000 0.00205 0.00205 2.65189 R38 2.62020 -0.00044 0.00000 -0.00089 -0.00089 2.61931 R39 2.05276 -0.00077 0.00000 -0.00218 -0.00218 2.05059 R40 2.64887 0.00070 0.00000 0.00157 0.00157 2.65044 R41 2.05172 -0.00050 0.00000 -0.00141 -0.00141 2.05032 R42 2.64928 0.00064 0.00000 0.00140 0.00140 2.65069 R43 2.70261 -0.00072 0.00000 -0.00176 -0.00176 2.70085 R44 2.61973 -0.00090 0.00000 -0.00188 -0.00188 2.61785 R45 2.05192 -0.00041 0.00000 -0.00117 -0.00117 2.05075 R46 2.05077 -0.00044 0.00000 -0.00124 -0.00124 2.04953 A1 1.54915 -0.00027 0.00000 -0.00167 -0.00171 1.54744 A2 1.88409 0.00263 0.00000 0.01628 0.01628 1.90037 A3 1.78496 0.00106 0.00000 0.00622 0.00621 1.79117 A4 1.78164 0.00220 0.00000 0.00793 0.00794 1.78958 A5 1.91481 -0.00022 0.00000 -0.00148 -0.00149 1.91332 A6 2.10043 0.00200 0.00000 0.00924 0.00922 2.10965 A7 2.25533 -0.00175 0.00000 -0.00583 -0.00586 2.24946 A8 1.95954 -0.00170 0.00000 -0.00632 -0.00632 1.95323 A9 2.01589 -0.00247 0.00000 -0.01002 -0.01002 2.00587 A10 2.14781 0.00126 0.00000 0.00515 0.00515 2.15295 A11 2.11945 0.00121 0.00000 0.00486 0.00486 2.12431 A12 1.92729 -0.00056 0.00000 -0.00261 -0.00261 1.92468 A13 2.21561 0.00088 0.00000 0.00504 0.00503 2.22065 A14 2.14028 -0.00032 0.00000 -0.00243 -0.00243 2.13785 A15 1.93647 -0.00094 0.00000 -0.00384 -0.00386 1.93261 A16 1.87769 0.00050 0.00000 0.00629 0.00629 1.88397 A17 1.91977 0.00005 0.00000 -0.00390 -0.00392 1.91585 A18 1.92486 0.00060 0.00000 0.00662 0.00662 1.93148 A19 1.88751 0.00015 0.00000 -0.00225 -0.00227 1.88524 A20 1.91780 -0.00036 0.00000 -0.00296 -0.00295 1.91485 A21 1.82760 -0.00029 0.00000 -0.00200 -0.00200 1.82560 A22 1.94367 -0.00004 0.00000 0.00540 0.00539 1.94905 A23 1.95536 0.00101 0.00000 0.00725 0.00722 1.96258 A24 1.89981 0.00101 0.00000 0.00413 0.00411 1.90392 A25 1.96952 -0.00156 0.00000 -0.01379 -0.01378 1.95573 A26 1.86863 -0.00013 0.00000 -0.00089 -0.00092 1.86772 A27 2.08438 -0.00146 0.00000 -0.00502 -0.00503 2.07934 A28 2.11116 0.00255 0.00000 0.01093 0.01092 2.12208 A29 2.08127 -0.00108 0.00000 -0.00491 -0.00492 2.07634 A30 2.08471 -0.00079 0.00000 -0.00533 -0.00542 2.07929 A31 2.12830 -0.00023 0.00000 -0.00054 -0.00059 2.12771 A32 2.06648 0.00106 0.00000 0.00752 0.00748 2.07396 A33 2.07372 -0.00150 0.00000 -0.00489 -0.00497 2.06875 A34 2.09189 0.00027 0.00000 0.00209 0.00202 2.09391 A35 2.11569 0.00126 0.00000 0.00404 0.00397 2.11967 A36 2.04076 0.00329 0.00000 0.01522 0.01521 2.05596 A37 2.08181 -0.00178 0.00000 -0.00786 -0.00796 2.07385 A38 2.15814 -0.00147 0.00000 -0.00593 -0.00603 2.15211 A39 2.15778 -0.00888 0.00000 -0.03392 -0.03380 2.12398 A40 2.07637 -0.00213 0.00000 -0.00856 -0.00859 2.06778 A41 2.12443 -0.00408 0.00000 -0.01631 -0.01635 2.10809 A42 2.08049 0.00622 0.00000 0.02530 0.02535 2.10584 A43 2.22544 0.00008 0.00000 0.00039 0.00037 2.22581 A44 2.04942 0.00006 0.00000 0.00050 0.00048 2.04990 A45 2.00827 -0.00014 0.00000 -0.00077 -0.00080 2.00747 A46 1.96521 0.00153 0.00000 0.00601 0.00600 1.97120 A47 2.19297 0.00014 0.00000 0.00040 0.00038 2.19335 A48 2.12388 -0.00168 0.00000 -0.00686 -0.00687 2.11701 A49 1.94637 0.00092 0.00000 0.00380 0.00377 1.95014 A50 2.10467 -0.00096 0.00000 -0.00502 -0.00501 2.09966 A51 2.23192 0.00004 0.00000 0.00115 0.00117 2.23309 A52 2.00440 -0.00047 0.00000 -0.00174 -0.00176 2.00264 A53 2.08899 0.00098 0.00000 0.00387 0.00387 2.09286 A54 2.18965 -0.00050 0.00000 -0.00202 -0.00202 2.18763 A55 2.12515 -0.00123 0.00000 -0.00496 -0.00496 2.12019 A56 2.08013 0.00023 0.00000 0.00085 0.00085 2.08097 A57 2.07791 0.00099 0.00000 0.00411 0.00411 2.08202 A58 2.10721 -0.00066 0.00000 -0.00268 -0.00268 2.10453 A59 2.10200 0.00079 0.00000 0.00418 0.00418 2.10618 A60 2.07387 -0.00013 0.00000 -0.00147 -0.00147 2.07240 A61 2.09062 -0.00068 0.00000 -0.00271 -0.00271 2.08790 A62 2.10444 -0.00036 0.00000 -0.00293 -0.00294 2.10151 A63 2.08811 0.00103 0.00000 0.00565 0.00565 2.09377 A64 2.09292 0.00154 0.00000 0.00639 0.00640 2.09931 A65 2.09321 -0.00055 0.00000 -0.00230 -0.00230 2.09090 A66 2.09706 -0.00100 0.00000 -0.00409 -0.00409 2.09297 A67 2.09212 -0.00109 0.00000 -0.00471 -0.00471 2.08741 A68 2.08753 0.00109 0.00000 0.00576 0.00576 2.09328 A69 2.10354 -0.00001 0.00000 -0.00105 -0.00105 2.10249 A70 2.10556 -0.00012 0.00000 -0.00039 -0.00039 2.10517 A71 2.07322 0.00084 0.00000 0.00503 0.00503 2.07824 A72 2.10441 -0.00072 0.00000 -0.00464 -0.00464 2.09977 A73 3.13997 0.00010 0.00000 0.00536 0.00536 3.14533 A74 3.14094 0.00002 0.00000 0.00097 0.00097 3.14191 D1 -0.00450 -0.00013 0.00000 -0.00947 -0.00947 -0.01397 D2 3.08642 -0.00038 0.00000 -0.01970 -0.01975 3.06667 D3 -0.00418 0.00020 0.00000 0.01230 0.01227 0.00810 D4 3.11641 0.00019 0.00000 0.00919 0.00918 3.12559 D5 -2.89686 -0.00073 0.00000 -0.00016 -0.00016 -2.89702 D6 -0.84645 0.00028 0.00000 0.00628 0.00626 -0.84019 D7 1.24592 0.00078 0.00000 0.01383 0.01386 1.25978 D8 0.00481 -0.00012 0.00000 -0.00306 -0.00304 0.00177 D9 3.13773 -0.00011 0.00000 -0.00404 -0.00404 3.13369 D10 -0.01436 0.00008 0.00000 0.00306 0.00306 -0.01130 D11 3.12724 0.00020 0.00000 0.00612 0.00612 3.13336 D12 -0.01512 -0.00005 0.00000 0.00030 0.00031 -0.01481 D13 -3.00181 -0.00004 0.00000 -0.01077 -0.01084 -3.01265 D14 0.00641 0.00008 0.00000 0.00171 0.00169 0.00810 D15 -3.12667 0.00007 0.00000 0.00267 0.00267 -3.12400 D16 0.01961 -0.00006 0.00000 -0.00238 -0.00237 0.01724 D17 -3.12199 -0.00017 0.00000 -0.00529 -0.00526 -3.12725 D18 2.98848 0.00039 0.00000 0.01177 0.01172 3.00020 D19 -0.15312 0.00027 0.00000 0.00886 0.00883 -0.14429 D20 1.70919 0.00060 0.00000 0.02655 0.02655 1.73574 D21 -0.39772 0.00011 0.00000 0.01674 0.01674 -0.38097 D22 -2.48628 0.00022 0.00000 0.01878 0.01879 -2.46748 D23 -1.24381 0.00035 0.00000 0.01220 0.01219 -1.23162 D24 2.93247 -0.00014 0.00000 0.00239 0.00238 2.93486 D25 0.84391 -0.00002 0.00000 0.00443 0.00443 0.84835 D26 0.01224 0.00004 0.00000 0.00379 0.00376 0.01600 D27 -3.08096 0.00022 0.00000 0.01334 0.01331 -3.06765 D28 -0.01589 0.00014 0.00000 0.00602 0.00599 -0.00989 D29 -3.14001 0.00004 0.00000 -0.00069 -0.00072 -3.14074 D30 1.21008 -0.00026 0.00000 -0.01046 -0.01047 1.19961 D31 -0.87011 -0.00055 0.00000 -0.01771 -0.01770 -0.88781 D32 -2.94192 -0.00010 0.00000 -0.01080 -0.01078 -2.95270 D33 -2.99434 0.00015 0.00000 -0.00080 -0.00082 -2.99515 D34 1.20866 -0.00014 0.00000 -0.00805 -0.00805 1.20061 D35 -0.86315 0.00031 0.00000 -0.00114 -0.00113 -0.86428 D36 -0.89683 0.00016 0.00000 -0.00188 -0.00190 -0.89872 D37 -2.97701 -0.00014 0.00000 -0.00912 -0.00913 -2.98614 D38 1.23436 0.00032 0.00000 -0.00222 -0.00220 1.23215 D39 -0.10604 0.00053 0.00000 0.05020 0.05021 -0.05583 D40 -3.12554 0.00043 0.00000 0.04100 0.04097 -3.08457 D41 1.90012 0.00075 0.00000 0.05323 0.05326 1.95338 D42 -1.11938 0.00065 0.00000 0.04403 0.04402 -1.07535 D43 -2.24901 -0.00062 0.00000 0.03848 0.03849 -2.21052 D44 1.01468 -0.00072 0.00000 0.02927 0.02925 1.04393 D45 0.13601 -0.00024 0.00000 0.00481 0.00479 0.14080 D46 -2.99437 -0.00048 0.00000 -0.00900 -0.00902 -3.00339 D47 -1.92161 0.00049 0.00000 0.01175 0.01178 -1.90983 D48 1.23120 0.00025 0.00000 -0.00206 -0.00203 1.22916 D49 2.27169 0.00026 0.00000 0.01542 0.01542 2.28711 D50 -0.85868 0.00002 0.00000 0.00161 0.00160 -0.85708 D51 -3.04901 -0.00033 0.00000 -0.01329 -0.01326 -3.06227 D52 -0.00113 0.00020 0.00000 0.00807 0.00807 0.00695 D53 -0.02740 0.00003 0.00000 -0.00312 -0.00314 -0.03055 D54 3.02048 0.00056 0.00000 0.01824 0.01819 3.03867 D55 0.02682 -0.00002 0.00000 0.00167 0.00167 0.02849 D56 3.10343 0.00017 0.00000 0.00856 0.00857 3.11200 D57 -2.99289 -0.00009 0.00000 -0.00751 -0.00754 -3.00044 D58 0.08372 0.00009 0.00000 -0.00062 -0.00064 0.08307 D59 -3.14112 -0.00035 0.00000 -0.01519 -0.01513 3.12694 D60 -0.06561 0.00022 0.00000 0.00646 0.00648 -0.05913 D61 0.09087 -0.00079 0.00000 -0.03539 -0.03539 0.05548 D62 -3.11681 -0.00023 0.00000 -0.01374 -0.01378 -3.13060 D63 -3.10942 0.00051 0.00000 0.01848 0.01852 -3.09090 D64 0.10506 -0.00005 0.00000 -0.00213 -0.00210 0.10296 D65 0.09894 0.00000 0.00000 -0.00313 -0.00313 0.09581 D66 -2.96977 -0.00056 0.00000 -0.02374 -0.02375 -2.99352 D67 -0.04129 -0.00005 0.00000 -0.00156 -0.00156 -0.04285 D68 3.02393 0.00053 0.00000 0.02000 0.02003 3.04395 D69 3.02533 0.00033 0.00000 0.01096 0.01092 3.03625 D70 -0.04942 0.00005 0.00000 0.00351 0.00351 -0.04591 D71 0.07487 0.00005 0.00000 0.00199 0.00199 0.07686 D72 -3.12170 -0.00012 0.00000 -0.00874 -0.00872 -3.13042 D73 -3.07771 0.00029 0.00000 0.01553 0.01552 -3.06219 D74 0.00890 0.00011 0.00000 0.00480 0.00481 0.01372 D75 0.01232 -0.00022 0.00000 -0.01328 -0.01329 -0.00097 D76 3.13528 -0.00009 0.00000 -0.00606 -0.00608 3.12920 D77 -3.10637 -0.00020 0.00000 -0.00981 -0.00981 -3.11618 D78 0.01659 -0.00007 0.00000 -0.00258 -0.00260 0.01399 D79 -2.97560 0.00005 0.00000 0.00350 0.00350 -2.97210 D80 0.16421 0.00006 0.00000 0.00384 0.00384 0.16805 D81 0.18545 -0.00006 0.00000 -0.00399 -0.00399 0.18146 D82 -2.95792 -0.00006 0.00000 -0.00365 -0.00365 -2.96157 D83 -3.13531 -0.00004 0.00000 -0.00173 -0.00173 -3.13703 D84 0.02230 -0.00009 0.00000 -0.00416 -0.00417 0.01813 D85 0.00806 -0.00005 0.00000 -0.00206 -0.00206 0.00600 D86 -3.11752 -0.00010 0.00000 -0.00450 -0.00450 -3.12202 D87 3.13561 0.00004 0.00000 0.00192 0.00192 3.13753 D88 -0.00536 0.00008 0.00000 0.00347 0.00347 -0.00189 D89 -0.00771 0.00005 0.00000 0.00224 0.00224 -0.00547 D90 3.13450 0.00009 0.00000 0.00379 0.00379 3.13829 D91 -0.00262 0.00001 0.00000 0.00044 0.00044 -0.00219 D92 -3.13872 -0.00002 0.00000 -0.00063 -0.00063 -3.13935 D93 3.12321 0.00007 0.00000 0.00289 0.00288 3.12609 D94 -0.01289 0.00004 0.00000 0.00182 0.00182 -0.01107 D95 -0.00327 0.00002 0.00000 0.00104 0.00104 -0.00223 D96 3.14127 -0.00001 0.00000 -0.00035 -0.00035 3.14092 D97 3.13288 0.00005 0.00000 0.00207 0.00207 3.13495 D98 -0.00577 0.00001 0.00000 0.00068 0.00068 -0.00508 D99 0.00361 -0.00002 0.00000 -0.00086 -0.00086 0.00276 D100 -3.13910 -0.00004 0.00000 -0.00198 -0.00198 -3.14108 D101 -3.14093 0.00001 0.00000 0.00054 0.00054 -3.14039 D102 -0.00047 -0.00001 0.00000 -0.00058 -0.00058 -0.00105 D103 0.00193 -0.00002 0.00000 -0.00080 -0.00080 0.00113 D104 -3.14029 -0.00006 0.00000 -0.00237 -0.00237 3.14052 D105 -3.13853 0.00001 0.00000 0.00032 0.00032 -3.13820 D106 0.00244 -0.00003 0.00000 -0.00124 -0.00124 0.00119 Item Value Threshold Converged? Maximum Force 0.008882 0.000002 NO RMS Force 0.001420 0.000001 NO Maximum Displacement 0.214534 0.000006 NO RMS Displacement 0.037338 0.000004 NO Predicted change in Energy=-8.681857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192657 5.323392 7.764467 2 9 0 -0.111238 7.412628 1.305759 3 9 0 3.053036 10.145813 4.804354 4 8 0 2.687130 5.907695 5.068691 5 1 0 1.734996 5.740185 5.029552 6 7 0 4.811473 6.196489 1.548233 7 7 0 4.811679 8.204081 2.584242 8 7 0 4.684282 7.203905 3.486705 9 7 0 1.866591 7.707641 8.777899 10 7 0 -0.094078 9.163577 15.972119 11 6 0 4.890035 7.549890 1.440821 12 6 0 4.673606 6.017758 2.848863 13 6 0 4.408038 7.488107 4.869358 14 6 0 2.902606 7.301049 5.177013 15 6 0 2.060047 8.101456 4.122541 16 6 0 1.286851 7.399418 3.195682 17 6 0 0.616733 8.102899 2.203106 18 6 0 0.643380 9.504321 2.154438 19 6 0 1.450219 10.162677 3.054600 20 6 0 2.166673 9.489306 4.001744 21 6 0 2.540416 7.824438 6.504819 22 6 0 2.186747 7.098609 7.630013 23 6 0 1.778309 5.485301 9.397147 24 6 0 1.644402 6.827594 9.766892 25 6 0 1.278389 7.307850 11.106727 26 6 0 1.234965 6.441537 12.208542 27 6 0 0.882049 6.913425 13.463128 28 6 0 0.568477 8.270170 13.630655 29 6 0 0.613722 9.146897 12.536660 30 6 0 0.967137 8.664269 11.287166 31 6 0 0.203289 8.760523 14.922507 32 1 0 5.016492 8.065360 0.498291 33 1 0 4.567554 5.078968 3.371732 34 1 0 1.246248 6.316580 3.186828 35 1 0 -0.006686 10.017908 1.446373 36 1 0 2.547919 8.900968 6.637004 37 1 0 1.627899 4.607655 10.011843 38 1 0 1.488901 5.392334 12.098166 39 1 0 0.851377 6.241064 14.314110 40 1 0 0.370463 10.195700 12.672739 41 1 0 1.004842 9.331786 10.433189 42 1 0 4.716411 8.512127 5.069160 43 1 0 4.970960 6.802651 5.507124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.168526 0.000000 3 F 5.723484 5.451890 0.000000 4 O 2.802343 4.924972 4.262089 0.000000 5 H 2.804092 4.480211 4.604075 0.967549 0.000000 6 N 6.801622 5.076502 5.412171 4.121875 4.668244 7 N 6.480153 5.147429 3.433955 3.994944 4.638567 8 N 5.295637 5.272296 3.612754 2.858575 3.636089 9 N 2.611132 7.735097 4.810550 4.203727 4.235364 10 N 9.345679 14.770519 11.644229 11.714121 11.610551 11 C 7.226455 5.004980 4.628903 4.550937 5.109628 12 C 5.549812 5.217429 4.846755 2.980911 3.669861 13 C 4.239760 5.755762 2.983900 2.344985 3.197819 14 C 3.333179 4.907374 2.873010 1.414071 1.954829 15 C 4.582451 3.622599 2.372824 2.470024 2.550280 16 C 5.099429 2.350880 3.640044 2.773839 2.513358 17 C 6.413887 1.345975 4.107987 4.161375 3.849900 18 C 7.166092 2.380102 3.638682 5.060188 4.860723 19 C 6.793582 3.613775 2.372961 4.867379 4.851801 20 C 5.613698 4.095096 1.364120 3.773220 3.911348 21 C 2.821858 5.850733 2.922865 2.399560 2.677540 22 C 1.780312 6.736137 4.245027 2.868629 2.968466 23 C 1.692200 8.529686 6.666262 4.442962 4.375240 24 C 2.563769 8.661139 6.133646 4.899653 4.861384 25 C 3.993077 9.899547 7.136057 6.356326 6.292704 26 C 4.681583 11.028416 8.476381 7.305563 7.230478 27 C 6.059755 12.208089 9.493991 8.645021 8.557407 28 C 6.762663 12.373377 9.359201 9.131112 9.041048 29 C 6.315541 11.387116 8.169250 8.400120 8.319833 30 C 5.007271 10.117213 6.969418 7.016161 6.949648 31 C 8.185902 13.686913 10.602693 10.554894 10.456535 32 H 8.263761 5.231795 5.169683 5.565069 6.058629 33 H 4.999601 5.621861 5.478969 2.665043 3.347979 34 H 4.778797 2.565641 4.532538 2.405148 1.991667 35 H 8.172754 2.611166 4.544700 6.105054 5.845643 36 H 3.767816 6.140720 2.272309 3.382110 3.638035 37 H 2.425268 9.310659 7.734348 5.219850 5.110510 38 H 4.391010 11.095859 8.845438 7.149467 7.081445 39 H 6.748257 13.096427 10.513317 9.431803 9.339951 40 H 7.151986 11.712633 8.313252 9.031915 8.951640 41 H 4.959860 9.393551 6.044958 6.582730 6.529320 42 H 4.878734 6.219187 2.346460 3.301673 4.071126 43 H 3.873342 6.622106 3.917787 2.491796 3.439240 6 7 8 9 10 6 N 0.000000 7 N 2.259146 0.000000 8 N 2.188318 1.353153 0.000000 9 N 7.951351 6.876146 6.015802 0.000000 10 N 15.521486 14.290638 13.511425 7.597418 0.000000 11 C 1.359928 1.319665 2.085109 7.937179 15.446811 12 C 1.320072 2.206603 1.346811 6.774106 14.312471 13 C 3.586210 2.428436 1.438336 4.667317 12.097419 14 C 4.246394 3.344022 2.457833 3.768956 11.357088 15 C 4.222121 3.154104 2.845434 4.675989 12.090527 16 C 4.072356 3.666845 3.415473 5.620698 12.971374 17 C 4.653934 4.213440 4.358987 6.704199 13.828087 18 C 5.355580 4.387490 4.836914 6.970979 13.841541 19 C 5.412746 3.918768 4.404567 6.241532 13.047810 20 C 4.884396 3.264532 3.438993 5.106471 12.186344 21 C 5.689961 4.546833 3.753696 2.373726 9.917844 22 C 6.685136 5.794147 4.838984 1.338306 8.891399 23 C 8.444603 7.937807 6.806732 2.308692 7.763105 24 C 8.830345 7.969745 6.987363 1.342371 6.854485 25 C 10.250981 9.269311 8.347194 2.435006 5.385111 26 C 11.246939 10.417610 9.410071 3.710967 4.831188 27 C 12.566586 11.638640 10.680373 4.852985 3.508710 28 C 12.972589 11.833527 10.998931 5.054777 2.592221 29 C 12.127306 10.842619 10.111695 4.215379 3.507654 30 C 10.757122 9.525396 8.763391 2.832062 4.829521 31 C 14.376398 13.182552 12.380627 6.452235 1.162998 32 H 2.153391 2.100567 3.127792 8.865763 16.332891 33 H 2.152556 3.232038 2.131244 6.590279 14.042244 34 H 3.925588 4.078979 3.563333 5.794821 13.166834 35 H 6.150470 5.272699 5.838386 7.911876 14.551110 36 H 6.191403 4.694160 4.167548 2.543948 9.705332 37 H 9.181080 8.845338 7.658944 3.345071 7.697176 38 H 11.089961 10.462387 9.362132 4.065399 5.633437 39 H 13.366075 12.535041 11.526098 5.816454 3.490553 40 H 12.628178 11.201282 10.580316 4.857840 3.488120 41 H 10.161839 8.796005 8.143697 2.473953 5.649394 42 H 4.215227 2.505751 2.053446 4.745884 11.934810 43 H 4.008202 3.245400 2.079731 4.599357 11.863587 11 12 13 14 15 11 C 0.000000 12 C 2.092093 0.000000 13 C 3.462803 2.512937 0.000000 14 C 4.239213 3.194300 1.547891 0.000000 15 C 3.937598 3.576974 2.539093 1.569225 0.000000 16 C 4.010626 3.674150 3.542720 2.558518 1.396337 17 C 4.375844 4.606847 4.675560 3.835662 2.401539 18 C 4.728967 5.374111 5.060490 4.369722 2.801501 19 C 4.611212 5.254798 4.381251 3.847464 2.400213 20 C 4.211456 4.434579 3.127502 2.590622 1.397172 21 C 5.589290 4.602239 2.505167 1.472476 2.445964 22 C 6.768864 5.496553 3.564696 2.563327 3.650221 23 C 8.789112 7.179574 5.606031 4.729748 5.894498 24 C 8.965451 7.595462 5.662138 4.782702 5.801223 25 C 10.321449 9.021317 6.980829 6.148142 7.072458 26 C 11.425051 9.980352 8.063952 7.277513 8.295752 27 C 12.688770 11.306668 9.306757 8.537717 9.489239 28 C 12.953251 11.754679 9.597613 8.823345 9.625875 29 C 11.998122 10.960273 8.714123 7.925311 8.601291 30 C 10.657461 9.588894 7.376409 6.552739 7.269323 31 C 14.324353 13.163562 10.971088 10.217193 10.978214 32 H 1.081695 3.136149 4.450804 5.190676 4.677292 33 H 3.152438 1.079799 2.841176 3.311908 3.998342 34 H 4.224545 3.456920 3.768328 2.770115 2.173386 35 H 5.483523 6.314532 6.132415 5.455546 3.886650 36 H 5.857580 5.213584 2.929299 2.194794 2.683237 37 H 9.631235 7.910310 6.517003 5.679334 6.861288 38 H 11.393058 9.802199 8.072750 7.317385 8.442520 39 H 13.555271 12.087646 10.168987 9.424312 10.430246 40 H 12.392854 11.510029 9.193793 8.424765 8.963617 41 H 9.956534 9.053431 6.777693 5.945822 6.515478 42 H 3.757777 3.339675 1.087949 2.183628 2.849739 43 H 4.135182 2.787620 1.092463 2.153012 3.475252 16 17 18 19 20 16 C 0.000000 17 C 1.388939 0.000000 18 C 2.434925 1.402520 0.000000 19 C 2.771677 2.379585 1.376486 0.000000 20 C 2.406544 2.749461 2.394407 1.365217 0.000000 21 C 3.564050 4.720469 5.034537 4.308120 3.029332 22 C 4.534709 5.738019 6.176679 5.555663 4.345132 23 C 6.508728 7.743081 8.360468 7.887547 6.730027 24 C 6.605727 7.739081 8.131198 7.497690 6.371375 25 C 7.911580 8.963502 9.239654 8.544959 7.485225 26 C 9.063767 10.161254 10.526900 9.883717 8.803892 27 C 10.286909 11.325781 11.604145 10.918695 9.889550 28 C 10.495853 11.428874 11.542630 10.780166 9.836486 29 C 9.526839 10.386158 10.388416 9.572931 8.681803 30 C 8.195985 9.108132 9.176995 8.381750 7.429465 31 C 11.855173 12.743099 12.797285 12.015327 11.119760 32 H 4.650766 4.718653 4.892600 4.863307 4.735321 33 H 4.022251 5.110660 6.038601 5.971805 5.060853 34 H 1.083635 2.134229 3.404552 3.853771 3.402567 35 H 3.404381 2.151408 1.089823 2.174839 3.396002 36 H 3.960763 4.901616 4.907617 3.953539 2.726919 37 H 7.373622 8.614845 9.310501 8.904665 7.761577 38 H 9.128167 10.296604 10.793567 10.224664 9.099264 39 H 11.187085 12.255526 12.591654 11.937933 10.891556 40 H 9.923385 10.679591 10.544532 9.678613 8.883216 41 H 7.496338 8.330370 8.288435 7.438570 6.537443 42 H 4.063241 5.018874 5.105844 4.177413 2.931795 43 H 4.389938 5.618405 6.104709 5.449795 4.165130 21 22 23 24 25 21 C 0.000000 22 C 1.384908 0.000000 23 C 3.797095 2.427416 0.000000 24 C 3.526707 2.221225 1.398711 0.000000 25 C 4.799702 3.599506 2.548386 1.469615 0.000000 26 C 6.012410 4.722347 3.018866 2.505659 1.402276 27 C 7.210977 5.980113 4.401706 3.775010 2.421834 28 C 7.407075 6.324481 5.209777 4.262312 2.792892 29 C 6.468706 5.544824 4.961864 3.756738 2.422516 30 C 5.104054 4.160950 3.786292 2.478567 1.403320 31 C 8.786120 7.737993 6.613423 5.691519 4.222117 32 H 6.501336 7.733273 9.814895 9.940323 11.273249 33 H 4.632832 5.280166 6.652115 7.245730 8.695786 34 H 3.867501 4.608471 6.288257 6.611876 7.981758 35 H 6.073460 7.181285 9.324459 9.062849 10.115250 36 H 1.084642 2.089261 4.458416 3.861532 4.912042 37 H 4.845575 3.491458 1.082005 2.233472 2.934618 38 H 6.189212 4.833504 2.718070 2.742077 2.167134 39 H 8.145242 6.869917 5.060327 4.652966 3.407004 40 H 6.955201 6.190310 5.907571 4.627203 3.408284 41 H 4.479083 3.773828 4.057966 2.669076 2.150535 42 H 2.696106 3.867195 6.043641 5.860340 7.051418 43 H 2.819040 3.513700 5.201991 5.404835 6.726505 26 27 28 29 30 26 C 0.000000 27 C 1.386079 0.000000 28 C 2.410500 1.402551 0.000000 29 C 2.795099 2.432845 1.402683 0.000000 30 C 2.420992 2.794191 2.409602 1.385304 0.000000 31 C 3.715866 2.449954 1.429227 2.451531 3.715970 32 H 12.412361 13.656777 13.866714 12.863764 11.539314 33 H 9.542115 10.898828 11.463939 10.778532 9.405928 34 H 9.022586 10.300058 10.646568 9.789287 8.438307 35 H 11.408611 12.443073 12.322423 11.141725 9.981076 36 H 6.230143 7.302151 7.295701 6.213497 4.917205 37 H 2.888426 4.217136 5.256633 5.292256 4.303390 38 H 1.085123 2.131926 3.387867 3.880072 3.411087 39 H 2.149593 1.084980 2.159726 3.414626 3.879138 40 H 3.880281 3.414639 2.159740 1.085210 2.149678 41 H 3.399761 3.878669 3.397238 2.147498 1.084563 42 H 8.208445 9.365728 9.516464 8.543919 7.262493 43 H 7.680954 8.945919 9.355598 8.596243 7.273589 31 32 33 34 35 31 C 0.000000 32 H 15.221963 0.000000 33 H 12.884917 4.168542 0.000000 34 H 12.032738 4.949869 3.549218 0.000000 35 H 13.536295 5.472077 7.001701 4.277716 0.000000 36 H 8.612002 6.669024 5.417437 4.503012 5.892046 37 H 6.587142 10.674547 7.277004 7.046056 10.262065 38 H 4.579781 12.415557 9.258886 8.962425 11.708690 39 H 2.671673 14.544865 11.614478 11.134543 13.437987 40 H 2.673787 13.203829 11.415133 10.285770 11.234106 41 H 4.595955 10.788854 8.980177 7.852356 9.069555 42 H 10.840591 4.602444 3.832754 4.517259 6.140001 43 H 10.733750 5.165744 2.773756 4.415146 7.183630 36 37 38 39 40 36 H 0.000000 37 H 5.537916 0.000000 38 H 6.576954 2.233335 0.000000 39 H 8.300079 4.666960 2.457069 0.000000 40 H 6.545819 6.315675 4.965215 4.308657 0.000000 41 H 4.120402 4.783633 4.304154 4.963634 2.482814 42 H 2.704014 7.015263 8.340075 10.274499 8.918301 43 H 3.398631 6.023833 7.586538 9.739064 9.166428 41 42 43 41 H 0.000000 42 H 6.574222 0.000000 43 H 6.811221 1.782951 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3387931 0.0578788 0.0550316 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4977251343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.4527721133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= -0.039827 0.017365 -0.009988 Rot= 0.999999 -0.000253 -0.000187 0.001207 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= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2059 668. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2010 742. Error on total polarization charges = 0.01003 SCF Done: E(RAPFD) = -1753.59063368 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000099986 0.001471741 0.002285169 2 9 -0.001400835 -0.001083893 -0.001266893 3 9 0.001863212 0.001312825 0.002905829 4 8 -0.000068043 0.001720173 0.000949242 5 1 0.000574022 -0.000109796 0.000186002 6 7 0.000402692 -0.000980417 -0.001204624 7 7 0.000322150 0.001435063 0.001302030 8 7 -0.000601023 0.000870127 -0.002818878 9 7 -0.000655125 -0.000952153 0.002709076 10 7 -0.000014773 -0.000129227 0.000081964 11 6 -0.000403583 -0.001663024 0.002199515 12 6 0.000121512 0.000542561 0.000198334 13 6 0.000810080 -0.000038254 0.001375831 14 6 -0.001512200 -0.002198002 -0.002819308 15 6 0.002734480 0.000402251 0.002962676 16 6 -0.000323611 -0.000136987 -0.000829653 17 6 0.001016094 0.003046187 0.000833670 18 6 -0.000618005 -0.005881991 -0.000062585 19 6 0.001519937 0.008329489 0.000831332 20 6 -0.004488216 -0.006747740 -0.003449568 21 6 0.000066301 0.000452654 0.000904700 22 6 0.000522605 -0.001270135 -0.003029644 23 6 0.000100637 -0.002449451 -0.003286825 24 6 0.000414286 0.004080287 0.000244502 25 6 -0.000194143 -0.000093634 0.000354112 26 6 0.000197084 -0.000223012 -0.000639541 27 6 -0.000213934 0.000521631 0.000606767 28 6 0.000189269 -0.000749371 -0.000371022 29 6 -0.000179928 0.000339480 0.000465961 30 6 0.000278846 -0.000628319 -0.000556169 31 6 -0.000033471 0.000416229 0.000077858 32 1 -0.000097800 -0.000057118 0.000211876 33 1 -0.000108541 0.000065062 -0.000219693 34 1 -0.000358584 0.000243492 -0.000259346 35 1 -0.000040132 -0.000035241 -0.000277120 36 1 0.000234657 0.000477954 -0.000439135 37 1 0.000019264 -0.000054889 0.000181138 38 1 -0.000075902 0.000069813 0.000059568 39 1 0.000007679 0.000041697 -0.000049332 40 1 0.000022977 -0.000101460 -0.000012333 41 1 -0.000046913 0.000069919 0.000005543 42 1 -0.000089816 -0.000302487 -0.000268469 43 1 0.000206779 -0.000022033 -0.000072558 ------------------------------------------------------------------- Cartesian Forces: Max 0.008329489 RMS 0.001631933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004881962 RMS 0.000816947 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= -1.01D-03 DEPred=-8.68D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 5.0454D-01 4.8084D-01 Trust test= 1.16D+00 RLast= 1.60D-01 DXMaxT set to 4.81D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00295 0.01134 0.01166 0.01202 Eigenvalues --- 0.01352 0.01487 0.01542 0.01587 0.01690 Eigenvalues --- 0.01692 0.01741 0.01791 0.01830 0.01926 Eigenvalues --- 0.02020 0.02059 0.02065 0.02093 0.02125 Eigenvalues --- 0.02132 0.02145 0.02166 0.02166 0.02167 Eigenvalues --- 0.02197 0.02200 0.02212 0.02233 0.02251 Eigenvalues --- 0.02254 0.02308 0.02364 0.02456 0.02467 Eigenvalues --- 0.02519 0.02558 0.04515 0.05531 0.05606 Eigenvalues --- 0.06596 0.07458 0.09202 0.12644 0.13163 Eigenvalues --- 0.15973 0.15984 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16118 Eigenvalues --- 0.16468 0.17274 0.18188 0.22002 0.22010 Eigenvalues --- 0.22040 0.22973 0.23435 0.23478 0.23652 Eigenvalues --- 0.23804 0.24061 0.24285 0.24715 0.24917 Eigenvalues --- 0.24967 0.24976 0.24985 0.24998 0.24999 Eigenvalues --- 0.25000 0.26090 0.27123 0.27922 0.29967 Eigenvalues --- 0.34228 0.34402 0.34891 0.34961 0.35253 Eigenvalues --- 0.35299 0.35313 0.35377 0.35459 0.35486 Eigenvalues --- 0.35538 0.35735 0.35770 0.35836 0.35947 Eigenvalues --- 0.40109 0.41001 0.41545 0.42303 0.42318 Eigenvalues --- 0.42727 0.43570 0.44280 0.45318 0.45360 Eigenvalues --- 0.46400 0.46514 0.46656 0.47106 0.47517 Eigenvalues --- 0.48202 0.48670 0.51551 0.51920 0.52268 Eigenvalues --- 0.53468 0.53863 0.54060 0.55640 0.56700 Eigenvalues --- 0.59728 0.63297 1.26198 RFO step: Lambda=-1.91263332D-03 EMin= 2.29680998D-03 Quartic linear search produced a step of 0.24566. Iteration 1 RMS(Cart)= 0.10038307 RMS(Int)= 0.00529070 Iteration 2 RMS(Cart)= 0.00911588 RMS(Int)= 0.00009177 Iteration 3 RMS(Cart)= 0.00007082 RMS(Int)= 0.00008488 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36430 -0.00111 -0.00162 -0.01132 -0.01295 3.35135 R2 3.19779 -0.00210 -0.00400 -0.02300 -0.02700 3.17080 R3 2.54352 0.00216 0.00210 0.01294 0.01504 2.55857 R4 2.57781 0.00355 0.00235 0.01759 0.01994 2.59775 R5 1.82840 -0.00055 -0.00115 -0.00576 -0.00691 1.82149 R6 2.67221 -0.00175 -0.00068 -0.00781 -0.00850 2.66371 R7 2.56989 -0.00015 0.00020 0.00049 0.00066 2.57055 R8 2.49457 -0.00061 0.00177 0.00559 0.00735 2.50192 R9 2.55709 -0.00155 0.00051 -0.00178 -0.00126 2.55583 R10 2.49381 0.00023 0.00015 0.00105 0.00119 2.49499 R11 2.54510 0.00010 -0.00141 -0.00524 -0.00664 2.53847 R12 2.71806 0.00020 0.00106 0.00470 0.00576 2.72382 R13 2.52903 0.00201 0.00062 0.00696 0.00759 2.53662 R14 2.53671 -0.00155 -0.00137 -0.00874 -0.01010 2.52661 R15 2.19775 0.00003 0.00023 0.00093 0.00117 2.19892 R16 2.04411 -0.00022 0.00009 -0.00044 -0.00035 2.04376 R17 2.04052 -0.00015 -0.00027 -0.00156 -0.00183 2.03869 R18 2.92509 0.00040 0.00053 0.00381 0.00434 2.92943 R19 2.05593 -0.00036 -0.00037 -0.00275 -0.00312 2.05280 R20 2.06446 0.00008 -0.00078 -0.00269 -0.00347 2.06098 R21 2.96541 -0.00117 0.00060 -0.00339 -0.00279 2.96261 R22 2.78258 -0.00004 0.00005 0.00007 0.00012 2.78270 R23 2.63869 0.00067 -0.00048 -0.00023 -0.00080 2.63790 R24 2.64027 -0.00143 0.00064 -0.00148 -0.00075 2.63953 R25 2.62471 -0.00011 -0.00025 -0.00150 -0.00192 2.62279 R26 2.04777 -0.00023 -0.00011 -0.00124 -0.00135 2.04642 R27 2.65038 -0.00171 0.00030 -0.00370 -0.00349 2.64689 R28 2.60118 0.00338 0.00291 0.01989 0.02287 2.62405 R29 2.05947 0.00019 0.00023 0.00155 0.00178 2.06124 R30 2.57989 0.00198 0.00120 0.00969 0.01106 2.59094 R31 2.61710 -0.00096 -0.00119 -0.00713 -0.00832 2.60878 R32 2.04968 0.00042 0.00005 0.00171 0.00176 2.05143 R33 2.64318 0.00233 0.00228 0.01505 0.01733 2.66051 R34 2.04469 0.00014 -0.00011 0.00012 0.00001 2.04470 R35 2.77717 -0.00011 -0.00006 -0.00065 -0.00072 2.77645 R36 2.64992 -0.00010 0.00030 0.00090 0.00120 2.65112 R37 2.65189 -0.00042 0.00050 0.00073 0.00123 2.65312 R38 2.61931 0.00051 -0.00022 0.00054 0.00032 2.61963 R39 2.05059 -0.00009 -0.00053 -0.00238 -0.00292 2.04767 R40 2.65044 -0.00042 0.00039 0.00031 0.00070 2.65114 R41 2.05032 -0.00007 -0.00035 -0.00156 -0.00191 2.04841 R42 2.65069 -0.00006 0.00034 0.00115 0.00150 2.65219 R43 2.70085 0.00026 -0.00043 -0.00086 -0.00129 2.69956 R44 2.61785 0.00039 -0.00046 -0.00075 -0.00121 2.61663 R45 2.05075 -0.00010 -0.00029 -0.00148 -0.00176 2.04899 R46 2.04953 0.00004 -0.00031 -0.00103 -0.00134 2.04819 A1 1.54744 0.00061 -0.00042 0.00107 0.00062 1.54806 A2 1.90037 0.00036 0.00400 0.01804 0.02204 1.92241 A3 1.79117 -0.00158 0.00153 -0.00233 -0.00081 1.79036 A4 1.78958 -0.00173 0.00195 -0.00217 -0.00018 1.78939 A5 1.91332 0.00107 -0.00037 0.00401 0.00358 1.91689 A6 2.10965 -0.00041 0.00226 0.00733 0.00947 2.11911 A7 2.24946 -0.00064 -0.00144 -0.00797 -0.00957 2.23989 A8 1.95323 0.00018 -0.00155 -0.00438 -0.00592 1.94731 A9 2.00587 0.00192 -0.00246 0.00149 -0.00098 2.00489 A10 2.15295 -0.00091 0.00126 -0.00021 0.00106 2.15401 A11 2.12431 -0.00101 0.00119 -0.00131 -0.00012 2.12420 A12 1.92468 0.00032 -0.00064 -0.00094 -0.00155 1.92313 A13 2.22065 -0.00032 0.00124 0.00271 0.00392 2.22457 A14 2.13785 -0.00001 -0.00060 -0.00178 -0.00240 2.13545 A15 1.93261 -0.00012 -0.00095 -0.00461 -0.00557 1.92704 A16 1.88397 -0.00013 0.00154 0.00279 0.00434 1.88831 A17 1.91585 -0.00002 -0.00096 -0.00365 -0.00463 1.91122 A18 1.93148 0.00011 0.00163 0.00673 0.00836 1.93984 A19 1.88524 0.00016 -0.00056 0.00057 -0.00002 1.88522 A20 1.91485 -0.00001 -0.00072 -0.00193 -0.00265 1.91220 A21 1.82560 -0.00046 -0.00049 -0.00126 -0.00185 1.82374 A22 1.94905 0.00080 0.00132 0.01854 0.01982 1.96887 A23 1.96258 0.00042 0.00177 0.00894 0.01068 1.97326 A24 1.90392 0.00082 0.00101 0.00962 0.01035 1.91427 A25 1.95573 -0.00039 -0.00339 -0.02182 -0.02520 1.93053 A26 1.86772 -0.00112 -0.00022 -0.01326 -0.01355 1.85417 A27 2.07934 0.00215 -0.00124 0.00729 0.00586 2.08520 A28 2.12208 -0.00131 0.00268 0.00448 0.00695 2.12903 A29 2.07634 -0.00081 -0.00121 -0.00863 -0.00998 2.06637 A30 2.07929 -0.00035 -0.00133 -0.00842 -0.01005 2.06925 A31 2.12771 0.00062 -0.00014 0.00457 0.00442 2.13213 A32 2.07396 -0.00027 0.00184 0.00506 0.00690 2.08086 A33 2.06875 -0.00029 -0.00122 -0.00598 -0.00715 2.06160 A34 2.09391 -0.00032 0.00050 0.00043 0.00097 2.09488 A35 2.11967 0.00061 0.00098 0.00598 0.00669 2.12636 A36 2.05596 0.00200 0.00374 0.02605 0.02977 2.08574 A37 2.07385 -0.00114 -0.00196 -0.01474 -0.01679 2.05706 A38 2.15211 -0.00086 -0.00148 -0.01073 -0.01230 2.13981 A39 2.12398 -0.00488 -0.00830 -0.05552 -0.06338 2.06060 A40 2.06778 -0.00247 -0.00211 -0.02036 -0.02286 2.04492 A41 2.10809 -0.00096 -0.00402 -0.01993 -0.02434 2.08375 A42 2.10584 0.00346 0.00623 0.04223 0.04852 2.15436 A43 2.22581 -0.00045 0.00009 -0.00226 -0.00219 2.22362 A44 2.04990 -0.00033 0.00012 -0.00268 -0.00258 2.04732 A45 2.00747 0.00078 -0.00020 0.00492 0.00470 2.01217 A46 1.97120 -0.00040 0.00147 0.00388 0.00532 1.97652 A47 2.19335 -0.00019 0.00009 -0.00081 -0.00074 2.19261 A48 2.11701 0.00059 -0.00169 -0.00360 -0.00531 2.11170 A49 1.95014 0.00019 0.00093 0.00429 0.00517 1.95531 A50 2.09966 0.00001 -0.00123 -0.00399 -0.00525 2.09441 A51 2.23309 -0.00020 0.00029 0.00009 0.00034 2.23342 A52 2.00264 -0.00058 -0.00043 -0.00468 -0.00510 1.99754 A53 2.09286 0.00071 0.00095 0.00723 0.00818 2.10104 A54 2.18763 -0.00013 -0.00050 -0.00260 -0.00311 2.18452 A55 2.12019 0.00014 -0.00122 -0.00395 -0.00516 2.11502 A56 2.08097 -0.00025 0.00021 -0.00046 -0.00025 2.08072 A57 2.08202 0.00011 0.00101 0.00441 0.00542 2.08744 A58 2.10453 -0.00008 -0.00066 -0.00290 -0.00357 2.10096 A59 2.10618 0.00010 0.00103 0.00460 0.00562 2.11180 A60 2.07240 -0.00002 -0.00036 -0.00167 -0.00203 2.07037 A61 2.08790 -0.00005 -0.00067 -0.00277 -0.00344 2.08446 A62 2.10151 0.00003 -0.00072 -0.00261 -0.00333 2.09818 A63 2.09377 0.00002 0.00139 0.00539 0.00677 2.10054 A64 2.09931 0.00010 0.00157 0.00653 0.00810 2.10742 A65 2.09090 0.00007 -0.00057 -0.00180 -0.00237 2.08853 A66 2.09297 -0.00017 -0.00100 -0.00473 -0.00573 2.08724 A67 2.08741 -0.00006 -0.00116 -0.00474 -0.00590 2.08151 A68 2.09328 0.00003 0.00141 0.00554 0.00696 2.10024 A69 2.10249 0.00003 -0.00026 -0.00080 -0.00106 2.10143 A70 2.10517 -0.00002 -0.00009 -0.00051 -0.00060 2.10457 A71 2.07824 0.00008 0.00124 0.00533 0.00656 2.08481 A72 2.09977 -0.00006 -0.00114 -0.00483 -0.00597 2.09380 A73 3.14533 -0.00032 0.00132 -0.01767 -0.01635 3.12897 A74 3.14191 -0.00005 0.00024 -0.00231 -0.00207 3.13984 D1 -0.01397 0.00027 -0.00233 0.01195 0.00965 -0.00432 D2 3.06667 0.00024 -0.00485 0.00195 -0.00293 3.06375 D3 0.00810 -0.00029 0.00301 -0.01181 -0.00880 -0.00070 D4 3.12559 -0.00003 0.00225 0.00392 0.00614 3.13173 D5 -2.89702 -0.00065 -0.00004 -0.01657 -0.01662 -2.91364 D6 -0.84019 0.00046 0.00154 0.00348 0.00489 -0.83530 D7 1.25978 -0.00012 0.00340 0.00583 0.00935 1.26913 D8 0.00177 0.00012 -0.00075 0.00370 0.00299 0.00476 D9 3.13369 0.00008 -0.00099 -0.00039 -0.00138 3.13231 D10 -0.01130 -0.00009 0.00075 -0.00099 -0.00025 -0.01155 D11 3.13336 -0.00004 0.00150 0.00389 0.00536 3.13872 D12 -0.01481 0.00004 0.00008 0.00378 0.00389 -0.01092 D13 -3.01265 -0.00007 -0.00266 -0.01774 -0.02064 -3.03328 D14 0.00810 -0.00010 0.00042 -0.00473 -0.00435 0.00375 D15 -3.12400 -0.00005 0.00066 -0.00072 -0.00007 -3.12407 D16 0.01724 0.00006 -0.00058 -0.00178 -0.00237 0.01486 D17 -3.12725 0.00001 -0.00129 -0.00638 -0.00763 -3.13488 D18 3.00020 0.00022 0.00288 0.02373 0.02648 3.02668 D19 -0.14429 0.00017 0.00217 0.01913 0.02122 -0.12307 D20 1.73574 0.00016 0.00652 0.03356 0.04008 1.77582 D21 -0.38097 0.00018 0.00411 0.02630 0.03042 -0.35056 D22 -2.46748 0.00027 0.00462 0.02907 0.03371 -2.43377 D23 -1.23162 -0.00013 0.00299 0.00601 0.00898 -1.22263 D24 2.93486 -0.00011 0.00059 -0.00125 -0.00068 2.93418 D25 0.84835 -0.00002 0.00109 0.00152 0.00262 0.85096 D26 0.01600 -0.00015 0.00092 -0.00863 -0.00770 0.00830 D27 -3.06765 -0.00010 0.00327 0.00078 0.00407 -3.06358 D28 -0.00989 -0.00009 0.00147 -0.00053 0.00094 -0.00895 D29 -3.14074 0.00005 -0.00018 0.00369 0.00351 -3.13722 D30 1.19961 0.00045 -0.00257 0.01021 0.00759 1.20720 D31 -0.88781 -0.00065 -0.00435 -0.01554 -0.01991 -0.90772 D32 -2.95270 0.00045 -0.00265 0.00802 0.00545 -2.94725 D33 -2.99515 0.00028 -0.00020 0.01508 0.01483 -2.98033 D34 1.20061 -0.00081 -0.00198 -0.01067 -0.01267 1.18794 D35 -0.86428 0.00028 -0.00028 0.01290 0.01269 -0.85159 D36 -0.89872 0.00044 -0.00047 0.01708 0.01656 -0.88216 D37 -2.98614 -0.00065 -0.00224 -0.00867 -0.01094 -2.99708 D38 1.23215 0.00044 -0.00054 0.01489 0.01442 1.24657 D39 -0.05583 -0.00053 0.01233 -0.15639 -0.14409 -0.19992 D40 -3.08457 -0.00080 0.01006 -0.18837 -0.17850 3.02011 D41 1.95338 -0.00013 0.01308 -0.14160 -0.12833 1.82506 D42 -1.07535 -0.00041 0.01082 -0.17358 -0.16274 -1.23809 D43 -2.21052 -0.00079 0.00946 -0.17020 -0.16066 -2.37117 D44 1.04393 -0.00107 0.00719 -0.20218 -0.19507 0.84886 D45 0.14080 -0.00045 0.00118 -0.01068 -0.00954 0.13126 D46 -3.00339 -0.00041 -0.00222 -0.01904 -0.02128 -3.02468 D47 -1.90983 0.00011 0.00289 -0.00032 0.00275 -1.90708 D48 1.22916 0.00015 -0.00050 -0.00868 -0.00900 1.22017 D49 2.28711 0.00004 0.00379 0.00905 0.01268 2.29979 D50 -0.85708 0.00008 0.00039 0.00068 0.00094 -0.85614 D51 -3.06227 0.00002 -0.00326 -0.01934 -0.02263 -3.08490 D52 0.00695 0.00003 0.00198 0.00064 0.00260 0.00954 D53 -0.03055 0.00025 -0.00077 0.01261 0.01161 -0.01893 D54 3.03867 0.00026 0.00447 0.03260 0.03684 3.07551 D55 0.02849 -0.00040 0.00041 -0.01925 -0.01898 0.00951 D56 3.11200 0.00027 0.00211 0.01782 0.01976 3.13175 D57 -3.00044 -0.00087 -0.00185 -0.05217 -0.05402 -3.05445 D58 0.08307 -0.00019 -0.00016 -0.01510 -0.01528 0.06779 D59 3.12694 0.00013 -0.00372 -0.00799 -0.01174 3.11520 D60 -0.05913 0.00004 0.00159 0.00317 0.00462 -0.05451 D61 0.05548 0.00008 -0.00869 -0.02736 -0.03613 0.01935 D62 -3.13060 -0.00001 -0.00339 -0.01620 -0.01977 3.13282 D63 -3.09090 -0.00023 0.00455 -0.00107 0.00339 -3.08750 D64 0.10296 -0.00018 -0.00052 -0.01259 -0.01314 0.08982 D65 0.09581 -0.00014 -0.00077 -0.01223 -0.01308 0.08273 D66 -2.99352 -0.00009 -0.00583 -0.02375 -0.02961 -3.02313 D67 -0.04285 0.00012 -0.00038 0.00867 0.00828 -0.03457 D68 3.04395 0.00006 0.00492 0.02070 0.02557 3.06953 D69 3.03625 0.00066 0.00268 0.04277 0.04534 3.08159 D70 -0.04591 0.00001 0.00086 0.00479 0.00566 -0.04025 D71 0.07686 0.00006 0.00049 0.00446 0.00492 0.08178 D72 -3.13042 -0.00000 -0.00214 -0.00608 -0.00821 -3.13864 D73 -3.06219 0.00002 0.00381 0.01266 0.01647 -3.04572 D74 0.01372 -0.00004 0.00118 0.00213 0.00334 0.01706 D75 -0.00097 0.00029 -0.00326 0.00993 0.00666 0.00569 D76 3.12920 0.00016 -0.00149 0.00551 0.00403 3.13323 D77 -3.11618 0.00000 -0.00241 -0.00723 -0.00966 -3.12584 D78 0.01399 -0.00013 -0.00064 -0.01165 -0.01230 0.00170 D79 -2.97210 -0.00008 0.00086 -0.00282 -0.00196 -2.97405 D80 0.16805 -0.00008 0.00094 -0.00270 -0.00176 0.16629 D81 0.18146 0.00007 -0.00098 0.00189 0.00091 0.18237 D82 -2.96157 0.00007 -0.00090 0.00200 0.00111 -2.96046 D83 -3.13703 -0.00002 -0.00042 -0.00262 -0.00304 -3.14007 D84 0.01813 -0.00003 -0.00102 -0.00504 -0.00607 0.01206 D85 0.00600 -0.00002 -0.00051 -0.00273 -0.00323 0.00277 D86 -3.12202 -0.00002 -0.00111 -0.00515 -0.00626 -3.12828 D87 3.13753 0.00001 0.00047 0.00229 0.00276 3.14029 D88 -0.00189 0.00002 0.00085 0.00417 0.00503 0.00314 D89 -0.00547 0.00001 0.00055 0.00239 0.00294 -0.00253 D90 3.13829 0.00002 0.00093 0.00427 0.00521 -3.13968 D91 -0.00219 0.00001 0.00011 0.00101 0.00112 -0.00107 D92 -3.13935 0.00001 -0.00015 -0.00006 -0.00021 -3.13956 D93 3.12609 0.00002 0.00071 0.00344 0.00414 3.13023 D94 -0.01107 0.00002 0.00045 0.00236 0.00281 -0.00826 D95 -0.00223 0.00000 0.00026 0.00107 0.00132 -0.00091 D96 3.14092 0.00001 -0.00009 0.00009 0.00000 3.14092 D97 3.13495 0.00001 0.00051 0.00212 0.00263 3.13758 D98 -0.00508 0.00001 0.00017 0.00114 0.00131 -0.00377 D99 0.00276 -0.00001 -0.00021 -0.00140 -0.00161 0.00115 D100 -3.14108 -0.00001 -0.00049 -0.00200 -0.00248 3.13962 D101 -3.14039 -0.00002 0.00013 -0.00042 -0.00029 -3.14068 D102 -0.00105 -0.00001 -0.00014 -0.00102 -0.00116 -0.00221 D103 0.00113 0.00001 -0.00020 -0.00035 -0.00055 0.00058 D104 3.14052 -0.00000 -0.00058 -0.00225 -0.00282 3.13771 D105 -3.13820 -0.00000 0.00008 0.00024 0.00032 -3.13788 D106 0.00119 -0.00001 -0.00031 -0.00165 -0.00195 -0.00076 Item Value Threshold Converged? Maximum Force 0.004882 0.000002 NO RMS Force 0.000817 0.000001 NO Maximum Displacement 0.679178 0.000006 NO RMS Displacement 0.104237 0.000004 NO Predicted change in Energy=-1.199356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172072 5.325784 7.763874 2 9 0 0.114506 7.491383 1.096509 3 9 0 2.693630 10.117496 5.113470 4 8 0 2.662919 5.874873 5.057835 5 1 0 1.720180 5.678538 5.015653 6 7 0 4.851046 6.152029 1.571589 7 7 0 4.855917 8.165815 2.595745 8 7 0 4.672622 7.174324 3.497172 9 7 0 1.856872 7.720711 8.759413 10 7 0 -0.023417 9.165605 15.978000 11 6 0 4.960145 7.503203 1.458531 12 6 0 4.661353 5.985790 2.871302 13 6 0 4.377155 7.460106 4.878701 14 6 0 2.864991 7.266181 5.159474 15 6 0 2.025478 8.080109 4.115169 16 6 0 1.386195 7.406486 3.072994 17 6 0 0.704979 8.151552 2.120549 18 6 0 0.590489 9.544312 2.215429 19 6 0 1.253740 10.217258 3.232986 20 6 0 1.968771 9.475554 4.137658 21 6 0 2.510184 7.805367 6.483019 22 6 0 2.161503 7.092766 7.612805 23 6 0 1.768836 5.500106 9.383258 24 6 0 1.642167 6.852561 9.753322 25 6 0 1.288632 7.332881 11.096065 26 6 0 1.254554 6.460266 12.194036 27 6 0 0.916982 6.931083 13.453426 28 6 0 0.610368 8.289653 13.622143 29 6 0 0.643131 9.173323 12.532281 30 6 0 0.981551 8.690533 11.279414 31 6 0 0.261035 8.780021 14.917615 32 1 0 5.132554 8.010274 0.518947 33 1 0 4.521920 5.056011 3.400398 34 1 0 1.441660 6.330678 2.962213 35 1 0 -0.052193 10.053139 1.495833 36 1 0 2.532476 8.883993 6.603581 37 1 0 1.630309 4.624471 10.003598 38 1 0 1.499365 5.410814 12.080611 39 1 0 0.893294 6.254934 14.300335 40 1 0 0.403163 10.221716 12.669915 41 1 0 1.006893 9.362179 10.429125 42 1 0 4.686877 8.480103 5.087792 43 1 0 4.930098 6.772021 5.519215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.305966 0.000000 3 F 5.500652 5.448332 0.000000 4 O 2.804474 4.979921 4.243099 0.000000 5 H 2.807376 4.606981 4.545495 0.963890 0.000000 6 N 6.797350 4.945136 5.737969 4.125363 4.678471 7 N 6.479071 5.018320 3.850127 4.014915 4.677109 8 N 5.279639 5.161408 3.897575 2.857122 3.641438 9 N 2.612685 7.861839 4.442707 4.214085 4.266719 10 N 9.329323 14.976008 11.239505 11.717309 11.634983 11 C 7.229927 4.859157 5.032911 4.569867 5.145861 12 C 5.528959 5.107887 5.096100 2.964282 3.652826 13 C 4.212119 5.698782 3.154535 2.341721 3.201914 14 C 3.320870 4.911574 2.856830 1.409575 1.962623 15 C 4.573930 3.620873 2.365158 2.481535 2.582948 16 C 5.191461 2.351785 3.636275 2.813442 2.621311 17 C 6.479540 1.353934 4.096003 4.200529 3.940565 18 C 7.147211 2.386013 3.626345 5.083209 4.905269 19 C 6.730438 3.645927 2.370539 4.916519 4.898515 20 C 5.514649 4.077232 1.374670 3.780670 3.905125 21 C 2.811271 5.903587 2.693558 2.404431 2.701976 22 C 1.773460 6.841871 3.959650 2.874466 2.989985 23 C 1.677913 8.681716 6.356621 4.432733 4.371520 24 C 2.563152 8.813753 5.770061 4.903612 4.881590 25 C 3.989036 10.069499 6.746818 6.361971 6.316209 26 C 4.664250 11.203482 8.098191 7.297366 7.235821 27 C 6.043446 12.395615 9.102998 8.640013 8.567964 28 C 6.748538 12.560837 8.948660 9.131895 9.062080 29 C 6.314977 11.570879 7.754661 8.415858 8.359023 30 C 5.009780 10.289862 6.556394 7.032992 6.989448 31 C 8.170669 13.881823 10.189584 10.555766 10.478414 32 H 8.274050 5.077759 5.612341 5.591112 6.107508 33 H 4.963314 5.537530 5.647645 2.621739 3.293378 34 H 4.959764 2.566987 4.531592 2.467967 2.172435 35 H 8.159876 2.598046 4.542134 6.125161 5.887917 36 H 3.759923 6.173635 1.941116 3.385432 3.668281 37 H 2.408674 9.479086 7.430836 5.204840 5.098895 38 H 4.369667 11.264861 8.492360 7.133625 7.073477 39 H 6.724874 13.284440 10.127146 9.418059 9.339235 40 H 7.153212 11.894610 7.896643 9.052365 8.997930 41 H 4.975308 9.560018 5.627769 6.614717 6.586628 42 H 4.841011 6.149347 2.579679 3.299170 4.081086 43 H 3.838854 6.577821 4.044579 2.481501 3.428243 6 7 8 9 10 6 N 0.000000 7 N 2.259259 0.000000 8 N 2.187417 1.352488 0.000000 9 N 7.942962 6.869002 5.993176 0.000000 10 N 15.504409 14.279084 13.482917 7.598106 0.000000 11 C 1.360277 1.320293 2.084919 7.936024 15.440675 12 C 1.323961 2.205968 1.343300 6.748697 14.277389 13 C 3.587844 2.437032 1.441386 4.634616 12.061020 14 C 4.249549 3.368358 2.457482 3.765960 11.357430 15 C 4.262760 3.213624 2.865264 4.661179 12.087308 16 C 3.979079 3.583757 3.321811 5.714510 13.100407 17 C 4.635658 4.178074 4.311874 6.751814 13.913583 18 C 5.484018 4.498751 4.891167 6.910352 13.781461 19 C 5.676877 4.194064 4.584539 6.094088 12.851945 20 C 5.092939 3.525410 3.607865 4.944958 12.010769 21 C 5.686414 4.554480 3.740272 2.369800 9.920889 22 C 6.679440 5.795014 4.821909 1.342320 8.890839 23 C 8.423016 7.918738 6.773550 2.308250 7.754913 24 C 8.816371 7.955107 6.958922 1.337026 6.846237 25 C 10.237229 9.256065 8.319838 2.435827 5.377140 26 C 11.219009 10.392589 9.371687 3.707850 4.823945 27 C 12.540408 11.615894 10.643823 4.851872 3.500131 28 C 12.952553 11.816153 10.966353 5.052090 2.592110 29 C 12.123182 10.839621 10.092868 4.221112 3.509605 30 C 10.754480 9.523242 8.745637 2.838511 4.828289 31 C 14.355868 13.165055 12.347748 6.449209 1.163617 32 H 2.154153 2.100907 3.127327 8.872385 16.337110 33 H 2.157341 3.229536 2.125871 6.551500 13.990888 34 H 3.686416 3.893479 3.381869 5.975961 13.401268 35 H 6.266270 5.372274 5.883605 7.864117 14.509367 36 H 6.177405 4.687953 4.141614 2.541117 9.720681 37 H 9.154526 8.821675 7.621744 3.344552 7.684412 38 H 11.055438 10.431643 9.319600 4.061255 5.622006 39 H 13.330243 12.504051 11.482026 5.811954 3.482373 40 H 12.630077 11.204582 10.566650 4.864188 3.498681 41 H 10.175388 8.809547 8.141023 2.490948 5.647140 42 H 4.220256 2.517469 2.057992 4.697489 11.885008 43 H 3.996798 3.239575 2.077690 4.565480 11.817476 11 12 13 14 15 11 C 0.000000 12 C 2.094693 0.000000 13 C 3.469768 2.506796 0.000000 14 C 4.259440 3.178372 1.550187 0.000000 15 C 4.000352 3.589040 2.549071 1.567747 0.000000 16 C 3.922877 3.575712 3.494179 2.561234 1.395915 17 C 4.354889 4.572422 4.644391 3.832049 2.393185 18 C 4.881896 5.446574 5.076984 4.362412 2.795013 19 C 4.924654 5.444994 4.479507 3.875092 2.437464 20 C 4.473947 4.586077 3.226683 2.593963 1.396778 21 C 5.598133 4.580709 2.485684 1.472542 2.432516 22 C 6.773178 5.473253 3.538273 2.558085 3.636867 23 C 8.774858 7.141997 5.562011 4.707539 5.871545 24 C 8.957447 7.564983 5.622384 4.771773 5.782954 25 C 10.314605 8.990919 6.943398 6.142676 7.059334 26 C 11.404832 9.937041 8.016511 7.261410 8.275645 27 C 12.670910 11.264779 9.261672 8.526234 9.473756 28 C 12.941890 11.717459 9.556391 8.817459 9.614000 29 C 12.002243 10.938053 8.686503 7.932977 8.599638 30 C 10.662490 9.568329 7.349367 6.559709 7.265590 31 C 14.312890 13.125707 10.929978 10.212424 10.967952 32 H 1.081511 3.139130 4.458785 5.218238 4.753064 33 H 3.154621 1.078830 2.825953 3.274846 3.986012 34 H 4.001950 3.239388 3.683159 2.780107 2.175009 35 H 5.623797 6.375951 6.147091 5.449712 3.882073 36 H 5.854203 5.182818 2.899225 2.193929 2.663732 37 H 9.612131 7.868295 6.469201 5.654079 6.838946 38 H 11.365899 9.753981 8.021770 7.294482 8.417256 39 H 13.528096 12.037172 10.117160 9.405613 10.409165 40 H 12.403690 11.492957 9.171811 8.438158 8.966719 41 H 9.977752 9.048523 6.766370 5.967827 6.522826 42 H 3.768360 3.336926 1.086297 2.190437 2.861648 43 H 4.126098 2.775217 1.090626 2.153665 3.481271 16 17 18 19 20 16 C 0.000000 17 C 1.387923 0.000000 18 C 2.436978 1.400675 0.000000 19 C 2.818436 2.409522 1.388590 0.000000 20 C 2.398738 2.723763 2.366296 1.371068 0.000000 21 C 3.612579 4.733894 4.992142 4.237756 2.929738 22 C 4.616211 5.779910 6.132685 5.456125 4.217993 23 C 6.603039 7.804415 8.313957 7.768056 6.584867 24 C 6.708139 7.799033 8.072879 7.347574 6.206645 25 C 8.024001 9.031653 9.178427 8.375492 7.312528 26 C 9.170936 10.229253 10.465416 9.716759 8.631761 27 C 10.401900 11.400376 11.542449 10.741031 9.714119 28 C 10.614444 11.502812 11.475526 10.586037 9.654381 29 C 9.651526 10.461931 10.323654 9.377608 8.504020 30 C 8.316118 9.178877 9.112502 8.194509 7.252277 31 C 11.976962 12.820177 12.729423 11.814469 10.936526 32 H 4.574159 4.710469 5.085438 5.223216 5.025101 33 H 3.932518 5.078329 6.083186 6.111260 5.156984 34 H 1.082918 2.136979 3.407289 3.900530 3.398494 35 H 3.400172 2.140003 1.090763 2.179472 3.375966 36 H 3.995251 4.896303 4.843884 3.843653 2.597784 37 H 7.472112 8.685562 9.270471 8.789895 7.619502 38 H 9.226737 10.360769 10.734695 10.071877 8.934929 39 H 11.297000 12.328009 12.528235 11.760789 10.714898 40 H 10.049515 10.754803 10.478084 9.475185 8.706738 41 H 7.621106 8.401738 8.226261 7.250966 6.365581 42 H 4.013298 4.976744 5.115017 4.271351 3.046600 43 H 4.352676 5.595146 6.118235 5.532821 4.241136 21 22 23 24 25 21 C 0.000000 22 C 1.380505 0.000000 23 C 3.778255 2.413557 0.000000 24 C 3.515135 2.215676 1.407880 0.000000 25 C 4.795376 3.598981 2.554088 1.469236 0.000000 26 C 6.000135 4.712780 3.014443 2.502244 1.402911 27 C 7.203418 5.973929 4.397683 3.771317 2.420065 28 C 7.403440 6.320657 5.204975 4.254130 2.785054 29 C 6.476941 5.552965 4.967503 3.755879 2.422110 30 C 5.111324 4.170032 3.793948 2.478611 1.403971 31 C 8.783566 7.734265 6.607603 5.682654 4.213599 32 H 6.518356 7.745436 9.807729 9.939657 11.274308 33 H 4.594410 5.240641 6.600857 7.202792 8.652259 34 H 3.963903 4.767280 6.482801 6.814082 8.196791 35 H 6.040718 7.147140 9.287504 9.016689 10.067873 36 H 1.085571 2.089174 4.445272 3.852303 4.912791 37 H 4.825635 3.477145 1.082011 2.242133 2.940359 38 H 6.171603 4.819614 2.712250 2.741405 2.169811 39 H 8.131950 6.858089 5.051138 4.646859 3.403764 40 H 6.968211 6.201327 5.912764 4.625241 3.406821 41 H 4.500589 3.796712 4.073082 2.675531 2.154585 42 H 2.672063 3.831176 5.987184 5.803992 6.997395 43 H 2.802268 3.485845 5.151910 5.361402 6.684018 26 27 28 29 30 26 C 0.000000 27 C 1.386248 0.000000 28 C 2.408552 1.402922 0.000000 29 C 2.801594 2.439497 1.403476 0.000000 30 C 2.425934 2.797528 2.405590 1.384663 0.000000 31 C 3.712981 2.447997 1.428545 2.447550 3.709941 32 H 12.399561 13.646847 13.864414 12.877414 11.553407 33 H 9.485552 10.843193 11.412308 10.741907 9.371385 34 H 9.234628 10.521469 10.870269 10.015213 8.657739 35 H 11.360805 12.396393 12.271767 11.093275 9.931957 36 H 6.225812 7.303701 7.301230 6.229191 4.930132 37 H 2.882596 4.210773 5.250496 5.297246 4.310621 38 H 1.083580 2.129555 3.384427 3.885050 3.415641 39 H 2.146897 1.083972 2.163348 3.421344 3.881481 40 H 3.885851 3.421428 2.163918 1.084276 2.147685 41 H 3.405487 3.881328 3.391594 2.142721 1.083855 42 H 8.146122 9.305665 9.459881 8.500168 7.218719 43 H 7.626274 8.892811 9.307025 8.563144 7.242347 31 32 33 34 35 31 C 0.000000 32 H 15.219916 0.000000 33 H 12.832369 4.171727 0.000000 34 H 12.260701 4.734268 3.362259 0.000000 35 H 13.485666 5.657668 7.037128 4.270665 0.000000 36 H 8.619363 6.674321 5.373241 4.579176 5.842645 37 H 6.579595 10.662457 7.221488 7.247608 10.231486 38 H 4.575326 12.394730 9.198252 9.164860 11.661734 39 H 2.675229 14.525124 11.550454 11.351628 13.389384 40 H 2.674106 13.225114 11.382997 10.509906 11.184627 41 H 4.587129 10.819443 8.961111 8.070551 9.022350 42 H 10.784408 4.614511 3.820853 4.435036 6.151048 43 H 10.684668 5.155282 2.756935 4.347671 7.195593 36 37 38 39 40 36 H 0.000000 37 H 5.524269 0.000000 38 H 6.567203 2.224740 0.000000 39 H 8.296921 4.654413 2.450926 0.000000 40 H 6.566878 6.320150 4.969277 4.316695 0.000000 41 H 4.146185 4.797457 4.310825 4.965294 2.474759 42 H 2.664993 6.955117 8.275282 10.208507 8.880992 43 H 3.374146 5.967434 7.528262 9.678390 9.139258 41 42 43 41 H 0.000000 42 H 6.546005 0.000000 43 H 6.797622 1.778434 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3418907 0.0582894 0.0549730 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.7538109147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7092178861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.06D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.026622 0.001333 0.000153 Rot= 0.999999 -0.000366 0.000037 -0.001374 Ang= -0.16 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3360 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1923 1800. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.58875500 A.U. after 15 cycles NFock= 15 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 -0.000002539 -0.000322920 -0.001877792 2 9 -0.000219882 0.001579062 0.002013249 3 9 0.004851810 0.005538561 -0.002657522 4 8 0.003026079 0.000427557 -0.000424805 5 1 -0.003759985 0.001088248 -0.001106281 6 7 -0.000463249 -0.001084258 0.001363489 7 7 -0.000882516 0.002393613 0.001986853 8 7 0.000312331 0.002702638 0.000127134 9 7 -0.000631918 -0.002170492 0.001732592 10 7 0.000361227 0.000006241 -0.001560810 11 6 -0.000308791 -0.002996588 0.003398108 12 6 0.001564392 -0.000026629 -0.004883367 13 6 -0.001101532 -0.000504450 -0.003405775 14 6 -0.002234924 0.003858244 -0.001094966 15 6 0.001387780 0.000254696 0.001740893 16 6 -0.000024403 -0.000821741 0.000344420 17 6 0.000508106 0.001601767 -0.001679033 18 6 0.000956613 -0.002064730 -0.000879892 19 6 -0.001414851 -0.001513542 -0.000986557 20 6 -0.001837633 -0.003016028 -0.001594660 21 6 -0.000275800 -0.003470457 0.006735069 22 6 0.002187278 0.001734431 -0.003513460 23 6 -0.000423667 -0.000278970 0.002808284 24 6 -0.000358815 0.000428459 0.000481028 25 6 0.000092582 -0.000697402 -0.000333472 26 6 -0.000451988 0.002080825 -0.000357332 27 6 -0.000120495 0.001503177 -0.001097660 28 6 -0.000191399 0.000718350 0.000440450 29 6 0.000392379 -0.002430085 0.000306096 30 6 0.000305061 -0.001069376 -0.000426218 31 6 -0.000599515 -0.000302797 0.002961701 32 1 -0.000180807 -0.000042644 0.000090910 33 1 -0.000291343 -0.000721874 -0.000433600 34 1 0.000661794 -0.000730269 0.000297331 35 1 -0.000055283 0.000088517 -0.000075747 36 1 -0.000970817 -0.002876715 0.000236835 37 1 -0.000331708 0.000230041 0.000713961 38 1 0.000382746 -0.000716602 -0.000445019 39 1 -0.000193341 0.000253116 0.000865998 40 1 -0.000158874 0.000271085 0.000634334 41 1 0.000327219 -0.000230949 -0.000891093 42 1 -0.000585455 0.001938118 -0.000481807 43 1 0.000754136 -0.000607229 0.000928135 ------------------------------------------------------------------- Cartesian Forces: Max 0.006735069 RMS 0.001720550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013241313 RMS 0.002246648 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= 1.88D-03 DEPred=-1.20D-03 R=-1.57D+00 Trust test=-1.57D+00 RLast= 4.43D-01 DXMaxT set to 2.40D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00779 0.01139 0.01166 0.01214 Eigenvalues --- 0.01420 0.01488 0.01541 0.01585 0.01690 Eigenvalues --- 0.01705 0.01715 0.01792 0.01829 0.01931 Eigenvalues --- 0.02021 0.02060 0.02065 0.02087 0.02124 Eigenvalues --- 0.02132 0.02163 0.02166 0.02166 0.02185 Eigenvalues --- 0.02196 0.02200 0.02206 0.02243 0.02254 Eigenvalues --- 0.02271 0.02317 0.02439 0.02457 0.02518 Eigenvalues --- 0.02552 0.03005 0.04577 0.05516 0.06421 Eigenvalues --- 0.06760 0.07296 0.09157 0.11109 0.12624 Eigenvalues --- 0.15991 0.15994 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16128 Eigenvalues --- 0.16306 0.17051 0.19381 0.22001 0.22020 Eigenvalues --- 0.22075 0.22977 0.23452 0.23520 0.23660 Eigenvalues --- 0.23795 0.24062 0.24521 0.24849 0.24957 Eigenvalues --- 0.24981 0.24990 0.24998 0.24999 0.25000 Eigenvalues --- 0.26039 0.27088 0.27685 0.27932 0.33604 Eigenvalues --- 0.34225 0.34400 0.34892 0.34993 0.35254 Eigenvalues --- 0.35299 0.35314 0.35379 0.35467 0.35530 Eigenvalues --- 0.35733 0.35770 0.35827 0.35946 0.37530 Eigenvalues --- 0.40118 0.41005 0.41521 0.42198 0.42349 Eigenvalues --- 0.43071 0.43616 0.44356 0.45318 0.45459 Eigenvalues --- 0.46369 0.46510 0.46663 0.47038 0.47530 Eigenvalues --- 0.48166 0.48370 0.51500 0.51826 0.52255 Eigenvalues --- 0.53667 0.53876 0.54094 0.55541 0.56790 Eigenvalues --- 0.59626 0.63138 1.26225 RFO step: Lambda=-8.11263161D-04 EMin= 2.30172248D-03 Quartic linear search produced a step of -0.72146. Iteration 1 RMS(Cart)= 0.09496197 RMS(Int)= 0.00452512 Iteration 2 RMS(Cart)= 0.00757339 RMS(Int)= 0.00005299 Iteration 3 RMS(Cart)= 0.00004410 RMS(Int)= 0.00004848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35135 0.00117 0.00934 -0.00791 0.00144 3.35279 R2 3.17080 0.00322 0.01948 -0.01394 0.00553 3.17633 R3 2.55857 -0.00220 -0.01085 0.00856 -0.00229 2.55627 R4 2.59775 0.00326 -0.01438 0.01629 0.00191 2.59966 R5 1.82149 0.00350 0.00499 -0.00183 0.00316 1.82465 R6 2.66371 -0.00128 0.00613 -0.00836 -0.00223 2.66148 R7 2.57055 -0.00074 -0.00048 -0.00047 -0.00093 2.56963 R8 2.50192 -0.00390 -0.00530 -0.00009 -0.00539 2.49653 R9 2.55583 -0.00235 0.00091 -0.00476 -0.00386 2.55197 R10 2.49499 0.00022 -0.00086 0.00090 0.00006 2.49505 R11 2.53847 0.00286 0.00479 -0.00075 0.00402 2.54249 R12 2.72382 -0.00168 -0.00416 0.00150 -0.00266 2.72116 R13 2.53662 0.00165 -0.00547 0.00745 0.00199 2.53861 R14 2.52661 0.00035 0.00729 -0.00649 0.00080 2.52741 R15 2.19892 -0.00151 -0.00084 0.00012 -0.00072 2.19819 R16 2.04376 -0.00013 0.00025 -0.00091 -0.00066 2.04310 R17 2.03869 0.00045 0.00132 -0.00078 0.00054 2.03923 R18 2.92943 -0.00078 -0.00313 0.00236 -0.00078 2.92865 R19 2.05280 0.00156 0.00225 -0.00102 0.00123 2.05403 R20 2.06098 0.00131 0.00250 0.00004 0.00255 2.06353 R21 2.96261 0.00021 0.00201 -0.00566 -0.00365 2.95897 R22 2.78270 0.00414 -0.00009 0.00318 0.00309 2.78579 R23 2.63790 0.00082 0.00057 0.00165 0.00229 2.64018 R24 2.63953 0.00286 0.00054 -0.00162 -0.00113 2.63840 R25 2.62279 -0.00005 0.00139 -0.00141 0.00007 2.62286 R26 2.04642 0.00073 0.00098 -0.00062 0.00035 2.04677 R27 2.64689 -0.00402 0.00252 -0.00817 -0.00562 2.64127 R28 2.62405 -0.00155 -0.01650 0.01489 -0.00166 2.62239 R29 2.06124 0.00012 -0.00128 0.00133 0.00005 2.06129 R30 2.59094 0.00106 -0.00798 0.00913 0.00105 2.59200 R31 2.60878 0.00072 0.00600 -0.00481 0.00119 2.60997 R32 2.05143 -0.00285 -0.00127 -0.00030 -0.00157 2.04987 R33 2.66051 -0.00075 -0.01250 0.01127 -0.00124 2.65927 R34 2.04470 0.00027 -0.00001 0.00065 0.00065 2.04535 R35 2.77645 -0.00014 0.00052 -0.00072 -0.00020 2.77625 R36 2.65112 -0.00084 -0.00086 -0.00031 -0.00117 2.64994 R37 2.65312 -0.00150 -0.00089 -0.00150 -0.00238 2.65073 R38 2.61963 0.00103 -0.00023 0.00188 0.00165 2.62128 R39 2.04767 0.00083 0.00210 -0.00070 0.00140 2.04908 R40 2.65114 -0.00135 -0.00051 -0.00157 -0.00208 2.64906 R41 2.04841 0.00052 0.00138 -0.00049 0.00089 2.04930 R42 2.65219 -0.00073 -0.00108 -0.00005 -0.00113 2.65106 R43 2.69956 0.00123 0.00093 0.00104 0.00197 2.70153 R44 2.61663 0.00141 0.00087 0.00125 0.00213 2.61876 R45 2.04899 0.00038 0.00127 -0.00067 0.00060 2.04959 R46 2.04819 0.00056 0.00097 0.00007 0.00104 2.04922 A1 1.54806 0.00129 -0.00045 0.00397 0.00350 1.55156 A2 1.92241 -0.00322 -0.01590 0.00496 -0.01094 1.91147 A3 1.79036 -0.00147 0.00059 -0.00936 -0.00877 1.78159 A4 1.78939 -0.00259 0.00013 -0.01110 -0.01099 1.77840 A5 1.91689 0.00072 -0.00258 0.00690 0.00436 1.92125 A6 2.11911 -0.00272 -0.00683 -0.00086 -0.00760 2.11151 A7 2.23989 0.00199 0.00691 -0.00354 0.00348 2.24337 A8 1.94731 0.00242 0.00427 0.00179 0.00603 1.95334 A9 2.00489 0.00289 0.00071 0.01228 0.01300 2.01790 A10 2.15401 -0.00144 -0.00076 -0.00557 -0.00633 2.14768 A11 2.12420 -0.00145 0.00009 -0.00674 -0.00665 2.11754 A12 1.92313 0.00045 0.00112 0.00129 0.00238 1.92551 A13 2.22457 -0.00095 -0.00283 -0.00181 -0.00463 2.21994 A14 2.13545 0.00050 0.00173 0.00051 0.00226 2.13771 A15 1.92704 0.00108 0.00402 -0.00177 0.00223 1.92927 A16 1.88831 -0.00069 -0.00313 -0.00471 -0.00786 1.88045 A17 1.91122 0.00013 0.00334 0.00130 0.00463 1.91584 A18 1.93984 -0.00137 -0.00603 -0.00115 -0.00720 1.93264 A19 1.88522 0.00040 0.00002 0.00540 0.00542 1.89063 A20 1.91220 0.00048 0.00191 0.00101 0.00294 1.91514 A21 1.82374 0.00500 0.00134 0.00159 0.00299 1.82673 A22 1.96887 -0.00407 -0.01430 0.00659 -0.00765 1.96122 A23 1.97326 -0.00520 -0.00770 -0.00476 -0.01241 1.96084 A24 1.91427 -0.00561 -0.00746 0.00212 -0.00522 1.90905 A25 1.93053 -0.00041 0.01818 -0.01251 0.00565 1.93619 A26 1.85417 0.00974 0.00978 0.00639 0.01620 1.87037 A27 2.08520 -0.01112 -0.00423 -0.00107 -0.00523 2.07997 A28 2.12903 0.01324 -0.00501 0.01137 0.00643 2.13546 A29 2.06637 -0.00222 0.00720 -0.00972 -0.00240 2.06396 A30 2.06925 0.00193 0.00725 -0.00427 0.00321 2.07245 A31 2.13213 -0.00162 -0.00319 0.00392 0.00072 2.13285 A32 2.08086 -0.00029 -0.00498 0.00108 -0.00393 2.07693 A33 2.06160 0.00074 0.00516 -0.00247 0.00259 2.06419 A34 2.09488 -0.00105 -0.00070 -0.00160 -0.00240 2.09249 A35 2.12636 0.00029 -0.00483 0.00390 -0.00081 2.12555 A36 2.08574 -0.00067 -0.02148 0.01953 -0.00194 2.08380 A37 2.05706 0.00038 0.01211 -0.01136 0.00079 2.05785 A38 2.13981 0.00030 0.00887 -0.00796 0.00095 2.14076 A39 2.06060 0.00265 0.04572 -0.04023 0.00526 2.06587 A40 2.04492 0.00658 0.01649 -0.01262 0.00392 2.04884 A41 2.08375 -0.00463 0.01756 -0.01907 -0.00146 2.08229 A42 2.15436 -0.00203 -0.03501 0.03156 -0.00360 2.15076 A43 2.22362 -0.00248 0.00158 -0.00615 -0.00457 2.21905 A44 2.04732 0.00205 0.00186 -0.00063 0.00124 2.04856 A45 2.01217 0.00044 -0.00339 0.00678 0.00340 2.01557 A46 1.97652 -0.00267 -0.00384 -0.00243 -0.00627 1.97025 A47 2.19261 0.00082 0.00053 -0.00027 0.00027 2.19288 A48 2.11170 0.00187 0.00383 0.00268 0.00652 2.11822 A49 1.95531 -0.00091 -0.00373 0.00131 -0.00244 1.95287 A50 2.09441 0.00124 0.00379 0.00049 0.00431 2.09872 A51 2.23342 -0.00033 -0.00024 -0.00161 -0.00183 2.23160 A52 1.99754 -0.00014 0.00368 -0.00464 -0.00101 1.99653 A53 2.10104 -0.00008 -0.00590 0.00599 0.00010 2.10114 A54 2.18452 0.00022 0.00224 -0.00149 0.00076 2.18528 A55 2.11502 0.00145 0.00373 0.00034 0.00406 2.11909 A56 2.08072 -0.00054 0.00018 -0.00175 -0.00157 2.07915 A57 2.08744 -0.00090 -0.00391 0.00142 -0.00249 2.08495 A58 2.10096 0.00065 0.00257 -0.00090 0.00167 2.10264 A59 2.11180 -0.00073 -0.00406 0.00159 -0.00247 2.10934 A60 2.07037 0.00008 0.00146 -0.00068 0.00078 2.07115 A61 2.08446 0.00068 0.00248 -0.00070 0.00178 2.08625 A62 2.09818 0.00044 0.00240 -0.00015 0.00225 2.10043 A63 2.10054 -0.00112 -0.00489 0.00085 -0.00404 2.09650 A64 2.10742 -0.00160 -0.00585 0.00158 -0.00427 2.10315 A65 2.08853 0.00035 0.00171 -0.00014 0.00157 2.09010 A66 2.08724 0.00125 0.00414 -0.00143 0.00270 2.08994 A67 2.08151 0.00118 0.00426 -0.00100 0.00325 2.08477 A68 2.10024 -0.00120 -0.00502 0.00091 -0.00411 2.09613 A69 2.10143 0.00002 0.00077 0.00009 0.00086 2.10228 A70 2.10457 -0.00001 0.00043 -0.00039 0.00005 2.10462 A71 2.08481 -0.00080 -0.00474 0.00158 -0.00316 2.08165 A72 2.09380 0.00081 0.00431 -0.00119 0.00311 2.09691 A73 3.12897 0.00118 0.01180 -0.00818 0.00362 3.13259 A74 3.13984 0.00010 0.00149 -0.00212 -0.00063 3.13922 D1 -0.00432 -0.00015 -0.00696 0.02032 0.01334 0.00902 D2 3.06375 0.00035 0.00211 0.02009 0.02218 3.08593 D3 -0.00070 0.00012 0.00635 -0.02241 -0.01610 -0.01681 D4 3.13173 -0.00005 -0.00443 -0.00173 -0.00614 3.12559 D5 -2.91364 0.00250 0.01199 -0.00473 0.00727 -2.90637 D6 -0.83530 -0.00331 -0.00353 0.00231 -0.00119 -0.83649 D7 1.26913 0.00263 -0.00675 0.01209 0.00529 1.27442 D8 0.00476 -0.00010 -0.00216 0.00547 0.00330 0.00806 D9 3.13231 0.00015 0.00100 0.00370 0.00470 3.13701 D10 -0.01155 0.00007 0.00018 -0.00238 -0.00217 -0.01373 D11 3.13872 -0.00023 -0.00387 -0.00097 -0.00479 3.13393 D12 -0.01092 -0.00004 -0.00281 0.00419 0.00135 -0.00957 D13 -3.03328 -0.00015 0.01489 -0.01598 -0.00093 -3.03421 D14 0.00375 0.00010 0.00314 -0.00608 -0.00293 0.00082 D15 -3.12407 -0.00014 0.00005 -0.00435 -0.00430 -3.12837 D16 0.01486 0.00001 0.00171 -0.00102 0.00069 0.01556 D17 -3.13488 0.00028 0.00551 -0.00236 0.00313 -3.13176 D18 3.02668 -0.00029 -0.01910 0.02125 0.00224 3.02891 D19 -0.12307 -0.00002 -0.01531 0.01991 0.00467 -0.11840 D20 1.77582 -0.00121 -0.02891 0.01538 -0.01354 1.76228 D21 -0.35056 0.00026 -0.02194 0.02091 -0.00105 -0.35160 D22 -2.43377 0.00002 -0.02432 0.02173 -0.00259 -2.43636 D23 -1.22263 -0.00115 -0.00648 -0.00965 -0.01612 -1.23875 D24 2.93418 0.00032 0.00049 -0.00412 -0.00363 2.93055 D25 0.85096 0.00008 -0.00189 -0.00330 -0.00518 0.84579 D26 0.00830 0.00015 0.00556 -0.01199 -0.00645 0.00184 D27 -3.06358 -0.00028 -0.00293 -0.01165 -0.01461 -3.07819 D28 -0.00895 -0.00007 -0.00068 -0.00543 -0.00612 -0.01507 D29 -3.13722 -0.00005 -0.00253 0.00503 0.00248 -3.13475 D30 1.20720 0.00030 -0.00548 0.02998 0.02453 1.23173 D31 -0.90772 0.00515 0.01436 0.02018 0.03455 -0.87318 D32 -2.94725 -0.00312 -0.00393 0.01849 0.01452 -2.93273 D33 -2.98033 -0.00075 -0.01070 0.02214 0.01148 -2.96885 D34 1.18794 0.00410 0.00914 0.01234 0.02149 1.20943 D35 -0.85159 -0.00417 -0.00915 0.01065 0.00147 -0.85012 D36 -0.88216 -0.00073 -0.01195 0.02612 0.01419 -0.86797 D37 -2.99708 0.00412 0.00789 0.01632 0.02421 -2.97288 D38 1.24657 -0.00415 -0.01040 0.01463 0.00418 1.25076 D39 -0.19992 0.00232 0.10395 0.02824 0.13218 -0.06774 D40 3.02011 0.00395 0.12878 0.01995 0.14885 -3.11422 D41 1.82506 0.00247 0.09258 0.03555 0.12800 1.95306 D42 -1.23809 0.00410 0.11741 0.02726 0.14467 -1.09342 D43 -2.37117 0.00458 0.11591 0.02548 0.14132 -2.22985 D44 0.84886 0.00621 0.14074 0.01719 0.15799 1.00686 D45 0.13126 0.00157 0.00688 -0.01049 -0.00357 0.12770 D46 -3.02468 0.00170 0.01536 -0.01024 0.00513 -3.01954 D47 -1.90708 -0.00114 -0.00198 -0.00111 -0.00316 -1.91024 D48 1.22017 -0.00102 0.00649 -0.00087 0.00554 1.22570 D49 2.29979 0.00004 -0.00915 -0.00066 -0.00976 2.29003 D50 -0.85614 0.00016 -0.00068 -0.00042 -0.00106 -0.85721 D51 -3.08490 -0.00016 0.01633 -0.00828 0.00802 -3.07687 D52 0.00954 0.00040 -0.00187 0.00988 0.00800 0.01754 D53 -0.01893 -0.00101 -0.00838 0.00065 -0.00756 -0.02649 D54 3.07551 -0.00045 -0.02658 0.01881 -0.00758 3.06792 D55 0.00951 0.00324 0.01369 0.01072 0.02450 0.03401 D56 3.13175 -0.00133 -0.01425 0.00283 -0.01136 3.12040 D57 -3.05445 0.00524 0.03897 0.00216 0.04115 -3.01330 D58 0.06779 0.00067 0.01103 -0.00574 0.00530 0.07309 D59 3.11520 0.00110 0.00847 0.01460 0.02313 3.13833 D60 -0.05451 0.00038 -0.00334 0.00734 0.00409 -0.05042 D61 0.01935 0.00059 0.02607 -0.00310 0.02303 0.04238 D62 3.13282 -0.00012 0.01426 -0.01036 0.00400 3.13682 D63 -3.08750 -0.00028 -0.00245 -0.01528 -0.01765 -3.10515 D64 0.08982 -0.00055 0.00948 -0.02154 -0.01203 0.07780 D65 0.08273 0.00041 0.00944 -0.00788 0.00161 0.08435 D66 -3.02313 0.00015 0.02136 -0.01414 0.00723 -3.01589 D67 -0.03457 -0.00065 -0.00598 0.00202 -0.00394 -0.03851 D68 3.06953 -0.00037 -0.01845 0.00855 -0.00985 3.05968 D69 3.08159 -0.00450 -0.03271 -0.00351 -0.03611 3.04548 D70 -0.04025 0.00005 -0.00408 0.00447 0.00035 -0.03990 D71 0.08178 -0.00028 -0.00355 0.00026 -0.00328 0.07850 D72 -3.13864 0.00008 0.00592 -0.00020 0.00574 -3.13289 D73 -3.04572 -0.00041 -0.01188 0.00007 -0.01182 -3.05754 D74 0.01706 -0.00006 -0.00241 -0.00038 -0.00280 0.01425 D75 0.00569 -0.00007 -0.00481 0.02132 0.01650 0.02220 D76 3.13323 -0.00010 -0.00290 0.01035 0.00743 3.14065 D77 -3.12584 0.00011 0.00697 -0.00142 0.00556 -3.12027 D78 0.00170 0.00008 0.00887 -0.01239 -0.00352 -0.00182 D79 -2.97405 -0.00000 0.00141 -0.00620 -0.00479 -2.97884 D80 0.16629 -0.00005 0.00127 -0.00696 -0.00569 0.16060 D81 0.18237 0.00003 -0.00066 0.00546 0.00480 0.18718 D82 -2.96046 -0.00002 -0.00080 0.00470 0.00390 -2.95657 D83 -3.14007 -0.00001 0.00219 -0.00242 -0.00023 -3.14030 D84 0.01206 0.00005 0.00438 -0.00320 0.00118 0.01324 D85 0.00277 0.00004 0.00233 -0.00165 0.00068 0.00345 D86 -3.12828 0.00009 0.00452 -0.00244 0.00208 -3.12620 D87 3.14029 0.00000 -0.00199 0.00178 -0.00021 3.14008 D88 0.00314 -0.00003 -0.00363 0.00273 -0.00091 0.00223 D89 -0.00253 -0.00004 -0.00212 0.00103 -0.00109 -0.00362 D90 -3.13968 -0.00008 -0.00376 0.00198 -0.00179 -3.14147 D91 -0.00107 -0.00001 -0.00081 0.00091 0.00010 -0.00096 D92 -3.13956 0.00002 0.00015 0.00061 0.00076 -3.13880 D93 3.13023 -0.00007 -0.00299 0.00169 -0.00129 3.12894 D94 -0.00826 -0.00004 -0.00203 0.00139 -0.00064 -0.00890 D95 -0.00091 -0.00002 -0.00095 0.00047 -0.00048 -0.00139 D96 3.14092 0.00002 -0.00000 0.00064 0.00064 3.14156 D97 3.13758 -0.00004 -0.00190 0.00077 -0.00112 3.13646 D98 -0.00377 -0.00001 -0.00094 0.00094 -0.00000 -0.00378 D99 0.00115 0.00001 0.00116 -0.00109 0.00007 0.00122 D100 3.13962 0.00004 0.00179 -0.00071 0.00107 3.14069 D101 -3.14068 -0.00003 0.00021 -0.00126 -0.00105 3.14146 D102 -0.00221 0.00000 0.00084 -0.00089 -0.00005 -0.00226 D103 0.00058 0.00002 0.00039 0.00033 0.00072 0.00130 D104 3.13771 0.00005 0.00203 -0.00062 0.00141 3.13912 D105 -3.13788 -0.00001 -0.00023 -0.00004 -0.00027 -3.13816 D106 -0.00076 0.00002 0.00141 -0.00099 0.00041 -0.00035 Item Value Threshold Converged? Maximum Force 0.013241 0.000002 NO RMS Force 0.002247 0.000001 NO Maximum Displacement 0.580471 0.000006 NO RMS Displacement 0.097337 0.000004 NO Predicted change in Energy=-9.132235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188010 5.339823 7.761567 2 9 0 -0.126237 7.396949 1.297309 3 9 0 3.000802 10.134590 4.819790 4 8 0 2.678217 5.899066 5.083931 5 1 0 1.730806 5.717053 5.044000 6 7 0 4.852666 6.213617 1.550666 7 7 0 4.845960 8.219850 2.608831 8 7 0 4.680752 7.211016 3.491245 9 7 0 1.877467 7.723008 8.776658 10 7 0 -0.066598 9.140211 15.986556 11 6 0 4.944075 7.567625 1.465052 12 6 0 4.675659 6.029924 2.846911 13 6 0 4.397338 7.477845 4.877613 14 6 0 2.887115 7.289222 5.169938 15 6 0 2.049873 8.084207 4.112200 16 6 0 1.284988 7.379161 3.179560 17 6 0 0.608355 8.089452 2.197680 18 6 0 0.625393 9.486422 2.155815 19 6 0 1.416637 10.185206 3.056576 20 6 0 2.123285 9.473270 3.992071 21 6 0 2.536097 7.827774 6.496569 22 6 0 2.186786 7.108604 7.622761 23 6 0 1.753799 5.498767 9.377558 24 6 0 1.645048 6.848275 9.761336 25 6 0 1.281584 7.320322 11.104244 26 6 0 1.221738 6.442561 12.196200 27 6 0 0.874816 6.909129 13.455593 28 6 0 0.584037 8.268965 13.632792 29 6 0 0.643363 9.156989 12.548374 30 6 0 0.991335 8.679366 11.294897 31 6 0 0.225923 8.754900 14.928690 32 1 0 5.098952 8.090330 0.531401 33 1 0 4.547282 5.089865 3.361007 34 1 0 1.237543 6.297122 3.171766 35 1 0 -0.022423 9.983426 1.432528 36 1 0 2.554461 8.905527 6.618135 37 1 0 1.594493 4.619530 9.988337 38 1 0 1.455441 5.390405 12.077424 39 1 0 0.831685 6.228984 14.299131 40 1 0 0.416274 10.207680 12.692691 41 1 0 1.038433 9.355410 10.448330 42 1 0 4.705443 8.498729 5.088146 43 1 0 4.958327 6.785822 5.509121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.167576 0.000000 3 F 5.683703 5.448020 0.000000 4 O 2.778992 4.944403 4.255995 0.000000 5 H 2.781458 4.506479 4.601934 0.965562 0.000000 6 N 6.814632 5.123860 5.430525 4.160665 4.711260 7 N 6.473790 5.207686 3.458205 4.026322 4.679555 8 N 5.286850 5.287256 3.624162 2.875414 3.653102 9 N 2.608911 7.749955 4.768061 4.195736 4.240059 10 N 9.336844 14.792448 11.623011 11.700696 11.605525 11 C 7.225310 5.075956 4.649719 4.584156 5.153503 12 C 5.551440 5.227640 4.852389 3.001859 3.687445 13 C 4.215384 5.769563 3.001991 2.343179 3.199761 14 C 3.317446 4.908070 2.869085 1.408393 1.955665 15 C 4.568217 3.623727 2.368336 2.472634 2.563879 16 C 5.095993 2.352603 3.636862 2.785390 2.537222 17 C 6.404109 1.352722 4.096565 4.172836 3.871654 18 C 7.145664 2.380730 3.627596 5.065281 4.875622 19 C 6.797772 3.640035 2.370879 4.906399 4.900301 20 C 5.594522 4.078383 1.375681 3.778233 3.920429 21 C 2.812701 5.857127 2.889453 2.394924 2.685813 22 C 1.774220 6.741259 4.204266 2.854846 2.965525 23 C 1.680842 8.510468 6.619601 4.410218 4.339113 24 C 2.563066 8.664771 6.087430 4.883294 4.851832 25 C 3.989671 9.907766 7.097195 6.341509 6.284810 26 C 4.670726 11.023327 8.438458 7.280185 7.206905 27 C 6.050548 12.209175 9.460470 8.623063 8.538657 28 C 6.754545 12.386648 9.326860 9.115100 9.032978 29 C 6.314286 11.413873 8.139055 8.394796 8.326543 30 C 5.006895 10.141269 6.934165 7.010830 6.956711 31 C 8.178030 13.703379 10.573237 10.539868 10.449893 32 H 8.265239 5.326349 5.193411 5.602421 6.110680 33 H 4.999357 5.605646 5.474386 2.667710 3.340414 34 H 4.783940 2.565756 4.533346 2.427007 2.021151 35 H 8.155109 2.592090 4.542718 6.108044 5.858198 36 H 3.762442 6.145986 2.223480 3.377559 3.650024 37 H 2.414454 9.284877 7.688138 5.183134 5.066518 38 H 4.377880 11.078755 8.807308 7.117785 7.046387 39 H 6.735723 13.089276 10.479347 9.404171 9.312783 40 H 7.151997 11.749437 8.286597 9.031820 8.966393 41 H 4.966403 9.430441 6.011529 6.588778 6.551626 42 H 4.843897 6.239351 2.377784 3.296652 4.072854 43 H 3.852153 6.630659 3.939712 2.483148 3.431545 6 7 8 9 10 6 N 0.000000 7 N 2.268199 0.000000 8 N 2.188654 1.350443 0.000000 9 N 7.958959 6.863009 6.004676 0.000000 10 N 15.529296 14.280890 13.505255 7.600690 0.000000 11 C 1.359788 1.320324 2.074119 7.930184 15.441955 12 C 1.321108 2.209403 1.345426 6.771876 14.311295 13 C 3.588060 2.428828 1.439978 4.648914 12.087134 14 C 4.256695 3.355952 2.457898 3.770409 11.364409 15 C 4.232755 3.177518 2.840699 4.681597 12.107639 16 C 4.091469 3.703109 3.414182 5.638862 12.997971 17 C 4.685249 4.259500 4.362267 6.710281 13.845315 18 C 5.380269 4.429742 4.838056 6.965119 13.852369 19 C 5.463294 3.977858 4.437250 6.244527 13.056661 20 C 4.902583 3.301117 3.450979 5.100599 12.197302 21 C 5.695081 4.539129 3.743248 2.375621 9.927557 22 C 6.691656 5.783215 4.826984 1.343372 8.897091 23 C 8.448327 7.923473 6.793198 2.307298 7.762268 24 C 8.837800 7.955211 6.975752 1.337448 6.850991 25 C 10.259059 9.256672 8.338108 2.436163 5.382059 26 C 11.250043 10.402471 9.398486 3.709824 4.827414 27 C 12.571170 11.624983 10.670731 4.853879 3.502822 28 C 12.977805 11.819227 10.988781 5.055005 2.592798 29 C 12.138008 10.832108 10.105389 4.219615 3.510759 30 C 10.767536 9.514044 8.755846 2.835733 4.831487 31 C 14.381808 13.168521 12.371104 6.452898 1.163235 32 H 2.149793 2.096782 3.115889 8.859862 16.329329 33 H 2.152537 3.232922 2.129333 6.587156 14.039148 34 H 3.962835 4.127282 3.576725 5.818717 13.191011 35 H 6.163758 5.309901 5.834761 7.915511 14.578501 36 H 6.181211 4.668580 4.143660 2.552624 9.730999 37 H 9.184286 8.831277 7.645456 3.343624 7.692490 38 H 11.091954 10.447757 9.350920 4.063767 5.626631 39 H 13.367568 12.519627 11.514777 5.815795 3.482752 40 H 12.640365 11.191864 10.575083 4.862509 3.496027 41 H 10.177803 8.788886 8.140390 2.482580 5.651491 42 H 4.213927 2.498905 2.051562 4.712145 11.914664 43 H 4.000994 3.237399 2.080784 4.587681 11.856208 11 12 13 14 15 11 C 0.000000 12 C 2.084731 0.000000 13 C 3.457247 2.509520 0.000000 14 C 4.246737 3.190796 1.549777 0.000000 15 C 3.956091 3.565920 2.542464 1.565817 0.000000 16 C 4.045241 3.664389 3.546808 2.556659 1.397125 17 C 4.428037 4.605009 4.681078 3.829808 2.396537 18 C 4.775976 5.369324 5.066570 4.362111 2.796926 19 C 4.671991 5.285031 4.419339 3.874962 2.435062 20 C 4.239595 4.436512 3.152336 2.596319 1.396179 21 C 5.584102 4.596737 2.491522 1.474178 2.446913 22 C 6.762450 5.492430 3.543828 2.557229 3.646174 23 C 8.778713 7.174172 5.581627 4.711072 5.873343 24 C 8.957085 7.593653 5.641117 4.776829 5.796908 25 C 10.314506 9.020445 6.964458 6.147738 7.075483 26 C 11.413988 9.975422 8.044748 7.270397 8.290468 27 C 12.679336 11.303254 9.290497 8.534980 9.490024 28 C 12.944332 11.751166 9.582291 8.825189 9.634546 29 C 11.994258 10.961584 8.703586 7.935004 8.619637 30 C 10.652980 9.589695 7.363833 6.560610 7.284631 31 C 14.315730 13.160358 10.956994 10.220733 10.989680 32 H 1.081162 3.128264 4.444880 5.200964 4.703089 33 H 3.145058 1.079114 2.832848 3.296295 3.970822 34 H 4.273808 3.463751 3.779991 2.774535 2.176688 35 H 5.522976 6.301002 6.138472 5.449072 3.883567 36 H 5.835624 5.195258 2.909276 2.195535 2.684937 37 H 9.620674 7.904604 6.491950 5.658188 6.836691 38 H 11.381269 9.796997 8.052915 7.305378 8.429395 39 H 13.543164 12.081767 10.150790 9.417593 10.425900 40 H 12.390753 11.512402 9.185658 8.438854 8.989027 41 H 9.957385 9.059241 6.770553 5.962229 6.541063 42 H 3.748428 3.334520 1.086948 2.185387 2.859431 43 H 4.118970 2.781842 1.091974 2.158328 3.477973 16 17 18 19 20 16 C 0.000000 17 C 1.387960 0.000000 18 C 2.433859 1.397701 0.000000 19 C 2.811823 2.404829 1.387709 0.000000 20 C 2.397543 2.725767 2.369745 1.371625 0.000000 21 C 3.573385 4.718591 5.024346 4.317896 3.024992 22 C 4.541859 5.734545 6.162748 5.559555 4.333311 23 C 6.493909 7.718441 8.326360 7.875989 6.703482 24 C 6.612961 7.734606 8.114398 7.492735 6.356392 25 C 7.924904 8.965025 9.230220 8.543463 7.478412 26 C 9.065375 10.151792 10.508571 9.878163 8.792367 27 C 10.294952 11.322754 11.592654 10.916309 9.883913 28 C 10.514426 11.436547 11.541444 10.780610 9.836826 29 C 9.557564 10.405658 10.397794 9.578591 8.689103 30 C 8.224078 9.124364 9.181943 8.385605 7.432554 31 C 11.876714 12.754124 12.800040 12.017099 11.123204 32 H 4.697322 4.789775 4.959891 4.931983 4.768999 33 H 3.989532 5.085862 6.013603 5.987998 5.048589 34 H 1.083106 2.134752 3.402721 3.893910 3.397846 35 H 3.397594 2.137868 1.090790 2.179252 3.378696 36 H 3.970536 4.898339 4.896024 3.951826 2.721113 37 H 7.353285 8.585287 9.272227 8.891440 7.732633 38 H 9.119001 10.276757 10.765903 10.216033 9.082331 39 H 11.188085 12.245665 12.574322 11.932682 10.882513 40 H 9.962673 10.708363 10.563603 9.687928 8.896855 41 H 7.536669 8.358280 8.303829 7.447794 6.547830 42 H 4.073776 5.030748 5.120636 4.217550 2.969621 43 H 4.390026 5.620262 6.108373 5.487656 4.190618 21 22 23 24 25 21 C 0.000000 22 C 1.381134 0.000000 23 C 3.786339 2.420406 0.000000 24 C 3.523080 2.221430 1.407226 0.000000 25 C 4.802290 3.603463 2.553918 1.469128 0.000000 26 C 6.011003 4.721364 3.019698 2.504468 1.402289 27 C 7.213306 5.981888 4.403646 3.774188 2.421442 28 C 7.411537 6.327378 5.210504 4.258201 2.789274 29 C 6.478704 5.553350 4.966863 3.755145 2.422020 30 C 5.112285 4.169050 3.791272 2.476296 1.402709 31 C 8.791879 7.741567 6.614519 5.687766 4.218864 32 H 6.497722 7.728640 9.806159 9.932968 11.267219 33 H 4.623068 5.273499 6.646024 7.244251 8.694679 34 H 3.883742 4.622870 6.278196 6.625123 7.998318 35 H 6.069380 7.173855 9.294656 9.054207 10.116059 36 H 1.084743 2.091265 4.456623 3.865103 4.925268 37 H 4.834449 3.484573 1.082353 2.240846 2.938952 38 H 6.185025 4.830227 2.718461 2.743283 2.168384 39 H 8.145006 6.869057 5.060176 4.651523 3.405984 40 H 6.967750 6.200256 5.912101 4.624752 3.407163 41 H 4.493672 3.788231 4.065956 2.669395 2.151959 42 H 2.672058 3.834104 6.009245 5.824836 7.021744 43 H 2.815655 3.500443 5.185587 5.391015 6.716363 26 27 28 29 30 26 C 0.000000 27 C 1.387123 0.000000 28 C 2.409608 1.401822 0.000000 29 C 2.797618 2.435055 1.402879 0.000000 30 C 2.422546 2.795697 2.408334 1.385789 0.000000 31 C 3.715516 2.449070 1.429590 2.449865 3.714298 32 H 12.402237 13.648198 13.858673 12.860702 11.535698 33 H 9.536753 10.894833 11.459649 10.779136 9.406162 34 H 9.025620 10.308405 10.665285 9.821031 8.468823 35 H 11.399224 12.442284 12.335056 11.166391 9.999730 36 H 6.241567 7.318308 7.313904 6.235644 4.936255 37 H 2.887394 4.216878 5.255611 5.295939 4.307338 38 H 1.084324 2.131432 3.385946 3.881807 3.412478 39 H 2.149436 1.084442 2.160291 3.416699 3.880113 40 H 3.882190 3.416536 2.161146 1.084596 2.149481 41 H 3.401961 3.880037 3.395237 2.146074 1.084403 42 H 8.178537 9.338881 9.489455 8.519905 7.235398 43 H 7.667917 8.935137 9.344954 8.590252 7.266205 31 32 33 34 35 31 C 0.000000 32 H 15.214138 0.000000 33 H 12.880912 4.160986 0.000000 34 H 12.053601 5.009751 3.528124 0.000000 35 H 13.554237 5.533925 6.967653 4.266298 0.000000 36 H 8.631923 6.647354 5.398101 4.518352 5.890053 37 H 6.586452 10.665896 7.270604 7.029038 10.226811 38 H 4.578347 12.404653 9.253416 8.954348 11.687332 39 H 2.672741 14.533567 11.608006 11.134972 13.430369 40 H 2.673293 13.202561 11.416548 10.325452 11.270937 41 H 4.592865 10.790446 8.985379 7.895641 9.099698 42 H 10.815175 4.591902 3.824707 4.532760 6.157969 43 H 10.723861 5.147739 2.767602 4.421119 7.186874 36 37 38 39 40 36 H 0.000000 37 H 5.536205 0.000000 38 H 6.585420 2.231113 0.000000 39 H 8.314417 4.664242 2.455254 0.000000 40 H 6.570211 6.318952 4.966343 4.310828 0.000000 41 H 4.143806 4.790548 4.306868 4.964469 2.480041 42 H 2.670781 6.981266 8.311088 10.246950 8.896436 43 H 3.391406 6.005962 7.573638 9.726434 9.162043 41 42 43 41 H 0.000000 42 H 6.550758 0.000000 43 H 6.809122 1.781916 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3380122 0.0578788 0.0550814 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1606564393 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1159141015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.03D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.030292 -0.014619 0.010111 Rot= 0.999999 0.000221 -0.000320 -0.001405 Ang= 0.17 deg. B after Tr= 0.004826 -0.016476 0.010200 Rot= 1.000000 0.000597 -0.000347 -0.000063 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.44D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3237 336. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2303 24. Error on total polarization charges = 0.01000 SCF Done: E(RAPFD) = -1753.59100345 A.U. after 13 cycles NFock= 13 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 -0.001133109 -0.000921927 -0.001094832 2 9 0.000786625 0.001073272 0.000878798 3 9 0.000050944 -0.000977358 0.001122305 4 8 0.001379091 -0.000702812 -0.000794695 5 1 -0.001604254 0.000291871 -0.000579720 6 7 -0.000732437 0.001888652 0.001442017 7 7 -0.000540192 -0.002171937 -0.001022477 8 7 -0.000164656 -0.000544186 0.003456323 9 7 -0.000274008 -0.000760278 0.000293718 10 7 0.000217631 0.000132079 -0.000760937 11 6 0.001053434 0.001171300 -0.003173684 12 6 0.000562489 -0.000379750 -0.000153377 13 6 0.000033046 0.000050830 -0.001244411 14 6 0.000483081 0.002404915 -0.001139093 15 6 0.000095266 -0.001097162 0.000661190 16 6 -0.000395940 -0.000014848 0.000780364 17 6 -0.000469947 -0.000611821 -0.000366952 18 6 0.000121444 0.001145654 -0.000216475 19 6 -0.000731954 -0.003085785 -0.000497984 20 6 0.000895095 0.001083910 -0.000060571 21 6 -0.000464005 0.000253331 0.000724498 22 6 0.001082812 0.001537449 0.000249100 23 6 0.001230135 0.000315117 0.002080420 24 6 -0.001054471 -0.000235412 -0.000917839 25 6 0.000160080 -0.000464745 -0.000249555 26 6 -0.000236079 0.000858177 0.000230066 27 6 0.000107161 0.000169985 -0.000851489 28 6 -0.000112127 0.000794223 0.000244585 29 6 0.000284760 -0.001076160 -0.000321364 30 6 -0.000114222 0.000252131 0.000282317 31 6 -0.000311527 -0.000502380 0.001217078 32 1 0.000088032 0.000136089 -0.000392021 33 1 -0.000217250 -0.000331169 0.000199537 34 1 0.000267122 -0.000321820 -0.000383206 35 1 0.000027240 0.000120176 0.000012253 36 1 -0.000147006 0.000258366 -0.000220614 37 1 -0.000110198 0.000163003 0.000279483 38 1 0.000182268 -0.000338892 -0.000164366 39 1 -0.000069388 0.000024483 0.000320322 40 1 -0.000082387 0.000190738 0.000226497 41 1 0.000141305 -0.000111368 -0.000289568 42 1 -0.000196949 0.000584632 -0.000100110 43 1 -0.000086959 -0.000250573 0.000294467 ------------------------------------------------------------------- Cartesian Forces: Max 0.003456323 RMS 0.000876148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003017138 RMS 0.000675933 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= -3.70D-04 DEPred=-9.13D-04 R= 4.05D-01 Trust test= 4.05D-01 RLast= 1.80D-01 DXMaxT set to 2.40D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00868 0.01136 0.01166 0.01206 Eigenvalues --- 0.01412 0.01486 0.01572 0.01578 0.01658 Eigenvalues --- 0.01690 0.01790 0.01793 0.01830 0.01945 Eigenvalues --- 0.02039 0.02064 0.02065 0.02108 0.02124 Eigenvalues --- 0.02132 0.02163 0.02166 0.02166 0.02187 Eigenvalues --- 0.02197 0.02200 0.02221 0.02238 0.02254 Eigenvalues --- 0.02272 0.02317 0.02442 0.02470 0.02517 Eigenvalues --- 0.02561 0.03028 0.04579 0.05504 0.06600 Eigenvalues --- 0.07113 0.07334 0.09214 0.11131 0.12636 Eigenvalues --- 0.15991 0.15994 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16013 0.16119 Eigenvalues --- 0.16323 0.17221 0.19238 0.22003 0.22040 Eigenvalues --- 0.22202 0.22988 0.23455 0.23582 0.23691 Eigenvalues --- 0.23798 0.24110 0.24738 0.24868 0.24950 Eigenvalues --- 0.24975 0.24994 0.24999 0.24999 0.25321 Eigenvalues --- 0.26654 0.27285 0.27923 0.28311 0.34179 Eigenvalues --- 0.34386 0.34890 0.34964 0.35110 0.35258 Eigenvalues --- 0.35301 0.35315 0.35377 0.35529 0.35726 Eigenvalues --- 0.35757 0.35802 0.35895 0.36068 0.38338 Eigenvalues --- 0.40128 0.41012 0.41535 0.42230 0.42330 Eigenvalues --- 0.43525 0.43816 0.44387 0.45326 0.45483 Eigenvalues --- 0.46446 0.46516 0.46653 0.47109 0.48023 Eigenvalues --- 0.48178 0.48722 0.51477 0.51962 0.52078 Eigenvalues --- 0.53739 0.53876 0.54122 0.55539 0.57054 Eigenvalues --- 0.59543 0.63168 1.26257 RFO step: Lambda=-2.37445801D-04 EMin= 2.36138319D-03 Quartic linear search produced a step of -0.31790. Iteration 1 RMS(Cart)= 0.02697940 RMS(Int)= 0.00019575 Iteration 2 RMS(Cart)= 0.00035173 RMS(Int)= 0.00001966 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35279 0.00113 0.00366 -0.00065 0.00301 3.35580 R2 3.17633 0.00152 0.00682 -0.00301 0.00380 3.18013 R3 2.55627 -0.00156 -0.00405 0.00181 -0.00224 2.55403 R4 2.59966 0.00024 -0.00694 0.00678 -0.00017 2.59949 R5 1.82465 0.00154 0.00119 0.00097 0.00216 1.82681 R6 2.66148 0.00052 0.00341 -0.00257 0.00084 2.66232 R7 2.56963 -0.00057 0.00008 -0.00085 -0.00076 2.56886 R8 2.49653 0.00085 -0.00062 0.00084 0.00022 2.49676 R9 2.55197 0.00150 0.00163 -0.00013 0.00149 2.55346 R10 2.49505 0.00024 -0.00040 0.00060 0.00021 2.49526 R11 2.54249 -0.00005 0.00083 -0.00041 0.00041 2.54290 R12 2.72116 -0.00029 -0.00099 0.00020 -0.00078 2.72038 R13 2.53861 -0.00016 -0.00304 0.00273 -0.00031 2.53829 R14 2.52741 -0.00047 0.00296 -0.00317 -0.00020 2.52721 R15 2.19819 -0.00070 -0.00014 -0.00027 -0.00041 2.19778 R16 2.04310 0.00042 0.00032 0.00035 0.00067 2.04377 R17 2.03923 0.00041 0.00041 0.00036 0.00077 2.04000 R18 2.92865 -0.00004 -0.00113 0.00083 -0.00030 2.92835 R19 2.05403 0.00047 0.00060 0.00043 0.00103 2.05506 R20 2.06353 0.00028 0.00029 0.00047 0.00076 2.06429 R21 2.95897 -0.00302 0.00205 -0.00889 -0.00684 2.95212 R22 2.78579 0.00152 -0.00102 0.00388 0.00286 2.78865 R23 2.64018 -0.00013 -0.00047 0.00048 0.00003 2.64021 R24 2.63840 -0.00167 0.00060 -0.00270 -0.00211 2.63628 R25 2.62286 0.00028 0.00059 -0.00009 0.00053 2.62339 R26 2.04677 0.00031 0.00032 0.00030 0.00061 2.04739 R27 2.64127 -0.00008 0.00290 -0.00319 -0.00029 2.64098 R28 2.62239 -0.00122 -0.00674 0.00447 -0.00229 2.62010 R29 2.06129 0.00003 -0.00058 0.00059 0.00000 2.06130 R30 2.59200 -0.00071 -0.00385 0.00270 -0.00119 2.59081 R31 2.60997 0.00064 0.00227 -0.00115 0.00112 2.61108 R32 2.04987 0.00023 -0.00006 0.00018 0.00012 2.04999 R33 2.65927 -0.00074 -0.00512 0.00357 -0.00154 2.65773 R34 2.04535 0.00004 -0.00021 0.00031 0.00011 2.04546 R35 2.77625 -0.00017 0.00029 -0.00056 -0.00027 2.77598 R36 2.64994 -0.00034 -0.00001 -0.00055 -0.00056 2.64938 R37 2.65073 -0.00008 0.00037 -0.00064 -0.00028 2.65046 R38 2.62128 -0.00010 -0.00063 0.00058 -0.00005 2.62123 R39 2.04908 0.00039 0.00048 0.00035 0.00083 2.04991 R40 2.64906 -0.00015 0.00044 -0.00080 -0.00037 2.64869 R41 2.04930 0.00024 0.00032 0.00019 0.00051 2.04981 R42 2.65106 -0.00019 -0.00012 -0.00025 -0.00037 2.65069 R43 2.70153 0.00031 -0.00022 0.00084 0.00062 2.70215 R44 2.61876 0.00007 -0.00029 0.00057 0.00027 2.61904 R45 2.04959 0.00023 0.00037 0.00012 0.00049 2.05008 R46 2.04922 0.00016 0.00010 0.00029 0.00038 2.04961 A1 1.55156 0.00005 -0.00131 0.00210 0.00068 1.55224 A2 1.91147 -0.00103 -0.00353 -0.00173 -0.00526 1.90622 A3 1.78159 0.00206 0.00305 0.00142 0.00446 1.78605 A4 1.77840 0.00239 0.00355 0.00199 0.00553 1.78393 A5 1.92125 -0.00161 -0.00252 -0.00105 -0.00355 1.91770 A6 2.11151 0.00079 -0.00059 0.00138 0.00083 2.11234 A7 2.24337 0.00081 0.00194 0.00025 0.00224 2.24561 A8 1.95334 0.00081 -0.00004 0.00228 0.00218 1.95552 A9 2.01790 -0.00256 -0.00382 -0.00214 -0.00597 2.01192 A10 2.14768 0.00121 0.00168 0.00106 0.00273 2.15040 A11 2.11754 0.00136 0.00215 0.00116 0.00331 2.12085 A12 1.92551 -0.00028 -0.00026 -0.00017 -0.00045 1.92506 A13 2.21994 0.00017 0.00022 -0.00019 0.00003 2.21998 A14 2.13771 0.00011 0.00004 0.00039 0.00043 2.13815 A15 1.92927 0.00017 0.00106 -0.00049 0.00058 1.92985 A16 1.88045 0.00009 0.00112 -0.00088 0.00024 1.88069 A17 1.91584 -0.00002 0.00000 0.00032 0.00032 1.91616 A18 1.93264 -0.00020 -0.00037 -0.00134 -0.00171 1.93094 A19 1.89063 -0.00022 -0.00171 0.00072 -0.00100 1.88964 A20 1.91514 0.00020 -0.00009 0.00170 0.00161 1.91675 A21 1.82673 -0.00008 -0.00036 0.00191 0.00156 1.82829 A22 1.96122 -0.00049 -0.00387 -0.00136 -0.00522 1.95600 A23 1.96084 0.00099 0.00055 0.00450 0.00507 1.96591 A24 1.90905 0.00014 -0.00163 -0.00118 -0.00280 1.90625 A25 1.93619 0.00009 0.00621 -0.00361 0.00260 1.93879 A26 1.87037 -0.00064 -0.00084 -0.00047 -0.00131 1.86906 A27 2.07997 0.00184 -0.00020 0.00324 0.00304 2.08301 A28 2.13546 -0.00271 -0.00425 -0.00128 -0.00553 2.12993 A29 2.06396 0.00086 0.00394 -0.00193 0.00204 2.06600 A30 2.07245 -0.00071 0.00217 -0.00319 -0.00093 2.07153 A31 2.13285 0.00049 -0.00163 0.00248 0.00083 2.13369 A32 2.07693 0.00021 -0.00095 0.00067 -0.00029 2.07664 A33 2.06419 0.00034 0.00145 -0.00044 0.00098 2.06517 A34 2.09249 -0.00048 0.00045 -0.00194 -0.00152 2.09097 A35 2.12555 0.00014 -0.00187 0.00240 0.00059 2.12613 A36 2.08380 -0.00074 -0.00885 0.00597 -0.00288 2.08092 A37 2.05785 0.00049 0.00509 -0.00318 0.00192 2.05976 A38 2.14076 0.00025 0.00361 -0.00274 0.00088 2.14164 A39 2.06587 0.00125 0.01847 -0.01334 0.00505 2.07092 A40 2.04884 -0.00133 0.00602 -0.00764 -0.00160 2.04724 A41 2.08229 0.00214 0.00820 -0.00261 0.00561 2.08790 A42 2.15076 -0.00080 -0.01428 0.01051 -0.00382 2.14694 A43 2.21905 0.00233 0.00215 0.00380 0.00595 2.22500 A44 2.04856 -0.00137 0.00043 -0.00398 -0.00355 2.04501 A45 2.01557 -0.00096 -0.00257 0.00017 -0.00240 2.01317 A46 1.97025 -0.00080 0.00030 -0.00267 -0.00243 1.96782 A47 2.19288 0.00147 0.00015 0.00358 0.00375 2.19663 A48 2.11822 -0.00066 -0.00038 -0.00053 -0.00090 2.11732 A49 1.95287 -0.00041 -0.00087 -0.00034 -0.00132 1.95155 A50 2.09872 0.00055 0.00030 0.00183 0.00212 2.10083 A51 2.23160 -0.00014 0.00047 -0.00148 -0.00102 2.23058 A52 1.99653 0.00037 0.00194 -0.00096 0.00093 1.99746 A53 2.10114 -0.00032 -0.00263 0.00172 -0.00090 2.10024 A54 2.18528 -0.00004 0.00075 -0.00062 0.00014 2.18542 A55 2.11909 0.00029 0.00035 0.00076 0.00111 2.12019 A56 2.07915 -0.00003 0.00058 -0.00072 -0.00014 2.07901 A57 2.08495 -0.00026 -0.00093 -0.00003 -0.00096 2.08398 A58 2.10264 0.00019 0.00060 0.00005 0.00065 2.10329 A59 2.10934 -0.00024 -0.00100 -0.00009 -0.00109 2.10825 A60 2.07115 0.00005 0.00040 0.00003 0.00043 2.07158 A61 2.08625 0.00028 0.00053 0.00034 0.00087 2.08712 A62 2.10043 0.00010 0.00034 0.00045 0.00080 2.10123 A63 2.09650 -0.00037 -0.00087 -0.00080 -0.00167 2.09483 A64 2.10315 -0.00054 -0.00122 -0.00066 -0.00187 2.10127 A65 2.09010 0.00001 0.00026 -0.00003 0.00022 2.09032 A66 2.08994 0.00053 0.00096 0.00069 0.00165 2.09159 A67 2.08477 0.00039 0.00084 0.00058 0.00142 2.08619 A68 2.09613 -0.00040 -0.00091 -0.00085 -0.00176 2.09437 A69 2.10228 0.00001 0.00006 0.00027 0.00034 2.10262 A70 2.10462 -0.00005 0.00018 -0.00029 -0.00011 2.10451 A71 2.08165 -0.00028 -0.00108 -0.00038 -0.00146 2.08019 A72 2.09691 0.00033 0.00091 0.00066 0.00157 2.09848 A73 3.13259 0.00084 0.00405 0.02689 0.03094 3.16353 A74 3.13922 0.00014 0.00086 0.00421 0.00507 3.14428 D1 0.00902 -0.00072 -0.00731 -0.01898 -0.02628 -0.01726 D2 3.08593 -0.00048 -0.00612 -0.01240 -0.01851 3.06741 D3 -0.01681 0.00079 0.00792 0.02022 0.02815 0.01135 D4 3.12559 0.00016 0.00000 0.00618 0.00616 3.13175 D5 -2.90637 0.00056 0.00297 0.01424 0.01722 -2.88914 D6 -0.83649 0.00042 -0.00118 0.01328 0.01210 -0.82439 D7 1.27442 -0.00004 -0.00465 0.01495 0.01028 1.28470 D8 0.00806 -0.00036 -0.00200 -0.00662 -0.00862 -0.00056 D9 3.13701 -0.00006 -0.00106 0.00020 -0.00086 3.13616 D10 -0.01373 0.00025 0.00077 0.00494 0.00572 -0.00800 D11 3.13393 -0.00004 -0.00018 -0.00124 -0.00141 3.13252 D12 -0.00957 -0.00010 -0.00167 -0.00185 -0.00353 -0.01310 D13 -3.03421 -0.00009 0.00686 -0.00671 0.00019 -3.03402 D14 0.00082 0.00029 0.00231 0.00536 0.00767 0.00850 D15 -3.12837 0.00000 0.00139 -0.00133 0.00006 -3.12831 D16 0.01556 -0.00013 0.00053 -0.00214 -0.00160 0.01396 D17 -3.13176 0.00014 0.00143 0.00369 0.00513 -3.12662 D18 3.02891 -0.00016 -0.00913 0.00327 -0.00585 3.02306 D19 -0.11840 0.00011 -0.00823 0.00910 0.00088 -0.11752 D20 1.76228 -0.00005 -0.00844 0.00481 -0.00362 1.75866 D21 -0.35160 0.00005 -0.00934 0.00730 -0.00203 -0.35363 D22 -2.43636 -0.00023 -0.00989 0.00559 -0.00429 -2.44066 D23 -1.23875 0.00013 0.00227 -0.00095 0.00131 -1.23744 D24 2.93055 0.00023 0.00137 0.00154 0.00290 2.93345 D25 0.84579 -0.00005 0.00081 -0.00017 0.00064 0.84643 D26 0.00184 0.00044 0.00450 0.01210 0.01658 0.01842 D27 -3.07819 0.00012 0.00335 0.00565 0.00901 -3.06918 D28 -0.01507 0.00016 0.00165 0.00361 0.00525 -0.00983 D29 -3.13475 -0.00011 -0.00190 -0.00307 -0.00499 -3.13973 D30 1.23173 -0.00077 -0.01021 -0.02717 -0.03737 1.19435 D31 -0.87318 -0.00022 -0.00465 -0.02604 -0.03069 -0.90386 D32 -2.93273 0.00042 -0.00635 -0.02255 -0.02891 -2.96163 D33 -2.96885 -0.00069 -0.00836 -0.02944 -0.03780 -3.00664 D34 1.20943 -0.00014 -0.00280 -0.02831 -0.03111 1.17832 D35 -0.85012 0.00050 -0.00450 -0.02482 -0.02933 -0.87945 D36 -0.86797 -0.00071 -0.00978 -0.02771 -0.03748 -0.90546 D37 -2.97288 -0.00016 -0.00422 -0.02658 -0.03080 -3.00367 D38 1.25076 0.00048 -0.00591 -0.02310 -0.02902 1.22174 D39 -0.06774 0.00005 0.00379 -0.00124 0.00253 -0.06521 D40 -3.11422 0.00004 0.00943 -0.00156 0.00787 -3.10635 D41 1.95306 -0.00024 0.00010 -0.00043 -0.00035 1.95271 D42 -1.09342 -0.00025 0.00574 -0.00075 0.00500 -1.08842 D43 -2.22985 -0.00043 0.00615 -0.00571 0.00043 -2.22942 D44 1.00686 -0.00044 0.01179 -0.00603 0.00578 1.01263 D45 0.12770 0.00047 0.00417 0.00605 0.01021 0.13790 D46 -3.01954 0.00045 0.00513 0.00531 0.01044 -3.00911 D47 -1.91024 -0.00012 0.00013 0.00314 0.00328 -1.90697 D48 1.22570 -0.00014 0.00110 0.00240 0.00350 1.22921 D49 2.29003 0.00004 -0.00093 0.00692 0.00599 2.29603 D50 -0.85721 0.00003 0.00004 0.00618 0.00622 -0.85099 D51 -3.07687 0.00025 0.00464 0.00156 0.00622 -3.07066 D52 0.01754 -0.00008 -0.00337 0.00064 -0.00273 0.01481 D53 -0.02649 0.00006 -0.00129 0.00189 0.00065 -0.02584 D54 3.06792 -0.00027 -0.00930 0.00097 -0.00829 3.05963 D55 0.03401 -0.00047 -0.00176 -0.00779 -0.00953 0.02448 D56 3.12040 -0.00000 -0.00267 -0.00249 -0.00514 3.11526 D57 -3.01330 -0.00054 0.00409 -0.00838 -0.00429 -3.01759 D58 0.07309 -0.00007 0.00318 -0.00308 0.00010 0.07319 D59 3.13833 -0.00014 -0.00362 0.00215 -0.00145 3.13688 D60 -0.05042 -0.00002 -0.00277 0.00251 -0.00023 -0.05064 D61 0.04238 0.00018 0.00416 0.00299 0.00716 0.04954 D62 3.13682 0.00029 0.00501 0.00335 0.00839 -3.13798 D63 -3.10515 0.00003 0.00453 -0.00461 -0.00006 -3.10521 D64 0.07780 0.00009 0.00800 -0.00601 0.00200 0.07979 D65 0.08435 -0.00011 0.00364 -0.00503 -0.00137 0.08297 D66 -3.01589 -0.00004 0.00711 -0.00643 0.00069 -3.01521 D67 -0.03851 0.00012 -0.00138 0.00359 0.00221 -0.03630 D68 3.05968 0.00006 -0.00500 0.00506 0.00007 3.05975 D69 3.04548 0.00036 -0.00293 0.00563 0.00271 3.04819 D70 -0.03990 -0.00001 -0.00191 0.00036 -0.00155 -0.04146 D71 0.07850 -0.00018 -0.00052 -0.00502 -0.00554 0.07296 D72 -3.13289 0.00008 0.00079 0.00203 0.00282 -3.13008 D73 -3.05754 -0.00016 -0.00148 -0.00428 -0.00576 -3.06330 D74 0.01425 0.00010 -0.00017 0.00277 0.00260 0.01685 D75 0.02220 -0.00073 -0.00736 -0.01845 -0.02581 -0.00361 D76 3.14065 -0.00045 -0.00364 -0.01136 -0.01501 3.12564 D77 -3.12027 -0.00004 0.00130 -0.00309 -0.00179 -3.12206 D78 -0.00182 0.00024 0.00503 0.00400 0.00901 0.00719 D79 -2.97884 0.00015 0.00214 0.00320 0.00535 -2.97350 D80 0.16060 0.00012 0.00237 0.00210 0.00447 0.16507 D81 0.18718 -0.00015 -0.00182 -0.00424 -0.00606 0.18112 D82 -2.95657 -0.00018 -0.00159 -0.00534 -0.00694 -2.96350 D83 -3.14030 0.00001 0.00104 -0.00081 0.00023 -3.14007 D84 0.01324 0.00002 0.00156 -0.00062 0.00094 0.01417 D85 0.00345 0.00003 0.00081 0.00030 0.00111 0.00456 D86 -3.12620 0.00005 0.00133 0.00048 0.00181 -3.12439 D87 3.14008 0.00000 -0.00081 0.00084 0.00003 3.14011 D88 0.00223 -0.00002 -0.00131 0.00061 -0.00070 0.00153 D89 -0.00362 -0.00002 -0.00059 -0.00023 -0.00082 -0.00444 D90 -3.14147 -0.00004 -0.00109 -0.00047 -0.00156 3.14016 D91 -0.00096 -0.00002 -0.00039 -0.00023 -0.00061 -0.00158 D92 -3.13880 -0.00000 -0.00017 0.00010 -0.00007 -3.13887 D93 3.12894 -0.00004 -0.00090 -0.00041 -0.00131 3.12763 D94 -0.00890 -0.00002 -0.00069 -0.00008 -0.00077 -0.00967 D95 -0.00139 -0.00000 -0.00027 0.00009 -0.00018 -0.00157 D96 3.14156 0.00001 -0.00020 0.00043 0.00023 -3.14140 D97 3.13646 -0.00002 -0.00048 -0.00023 -0.00071 3.13575 D98 -0.00378 -0.00001 -0.00042 0.00011 -0.00031 -0.00408 D99 0.00122 0.00001 0.00049 -0.00003 0.00046 0.00168 D100 3.14069 0.00001 0.00045 0.00013 0.00058 3.14127 D101 3.14146 0.00000 0.00042 -0.00037 0.00005 3.14151 D102 -0.00226 0.00000 0.00038 -0.00021 0.00017 -0.00209 D103 0.00130 -0.00000 -0.00006 0.00010 0.00004 0.00135 D104 3.13912 0.00002 0.00045 0.00033 0.00078 3.13990 D105 -3.13816 -0.00000 -0.00001 -0.00006 -0.00007 -3.13823 D106 -0.00035 0.00002 0.00049 0.00018 0.00067 0.00032 Item Value Threshold Converged? Maximum Force 0.003017 0.000002 NO RMS Force 0.000676 0.000001 NO Maximum Displacement 0.116987 0.000006 NO RMS Displacement 0.026966 0.000004 NO Predicted change in Energy=-2.216765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182717 5.329314 7.762237 2 9 0 -0.117879 7.438321 1.281521 3 9 0 2.993799 10.132681 4.850633 4 8 0 2.673838 5.905944 5.057689 5 1 0 1.725318 5.728143 5.000970 6 7 0 4.864525 6.170622 1.572128 7 7 0 4.834423 8.192968 2.588708 8 7 0 4.680542 7.201601 3.493884 9 7 0 1.859368 7.711554 8.773545 10 7 0 -0.066986 9.173334 15.973509 11 6 0 4.946355 7.522615 1.456611 12 6 0 4.690565 6.008440 2.871772 13 6 0 4.388573 7.494513 4.872760 14 6 0 2.879619 7.295614 5.163974 15 6 0 2.043489 8.094828 4.113926 16 6 0 1.281812 7.398776 3.171929 17 6 0 0.612268 8.119437 2.192352 18 6 0 0.632849 9.516501 2.161860 19 6 0 1.420158 10.202059 3.074288 20 6 0 2.121727 9.483639 4.007728 21 6 0 2.521875 7.822634 6.495114 22 6 0 2.177272 7.099487 7.620933 23 6 0 1.781119 5.489226 9.388628 24 6 0 1.643785 6.837946 9.762897 25 6 0 1.280923 7.311850 11.105158 26 6 0 1.243969 6.441494 12.203657 27 6 0 0.896814 6.910247 13.462144 28 6 0 0.583007 8.265512 13.633454 29 6 0 0.620366 9.146053 12.542226 30 6 0 0.968451 8.666708 11.289278 31 6 0 0.224841 8.753001 14.929113 32 1 0 5.096930 8.028423 0.512598 33 1 0 4.568680 5.076374 3.402591 34 1 0 1.237762 6.316467 3.149779 35 1 0 -0.009697 10.022756 1.440286 36 1 0 2.530722 8.900189 6.620022 37 1 0 1.640327 4.611632 10.006378 38 1 0 1.496860 5.392759 12.090010 39 1 0 0.871283 6.235674 14.311203 40 1 0 0.375981 10.193734 12.682043 41 1 0 0.999454 9.337171 10.437289 42 1 0 4.683091 8.523995 5.062669 43 1 0 4.954102 6.821762 5.521507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.193076 0.000000 3 F 5.675176 5.447998 0.000000 4 O 2.808608 4.939769 4.243885 0.000000 5 H 2.827167 4.489587 4.586023 0.966706 0.000000 6 N 6.798333 5.149356 5.472305 4.125325 4.669836 7 N 6.480545 5.177212 3.502384 3.999310 4.643373 8 N 5.288046 5.289181 3.643776 2.855010 3.629840 9 N 2.608135 7.753360 4.747423 4.210840 4.264295 10 N 9.341448 14.794167 11.576144 11.719346 11.639515 11 C 7.225592 5.067961 4.705774 4.554748 5.114459 12 C 5.537794 5.262566 4.878962 2.975892 3.661249 13 C 4.231190 5.762662 2.984261 2.344797 3.198348 14 C 3.332113 4.907016 2.856601 1.408839 1.953445 15 C 4.580134 3.622849 2.366151 2.465613 2.547406 16 C 5.115196 2.352518 3.636370 2.778916 2.516566 17 C 6.424540 1.351535 4.097719 4.166507 3.852986 18 C 7.162322 2.378534 3.630877 5.058418 4.858569 19 C 6.804557 3.635632 2.374144 4.895119 4.880691 20 C 5.599864 4.078157 1.375593 3.769237 3.904794 21 C 2.817317 5.856412 2.874604 2.400622 2.693300 22 C 1.775812 6.750606 4.188263 2.870774 2.991497 23 C 1.682855 8.551629 6.604973 4.441579 4.394512 24 C 2.563017 8.683183 6.066972 4.905978 4.890221 25 C 3.989837 9.923532 7.071783 6.363070 6.321924 26 C 4.673800 11.051758 8.411524 7.307270 7.253914 27 C 6.053250 12.234216 9.430776 8.648774 8.583429 28 C 6.756590 12.399425 9.297106 9.136896 9.069889 29 C 6.313220 11.413363 8.109699 8.410312 8.353058 30 C 5.005264 10.141216 6.907045 7.025871 6.982180 31 C 8.180405 13.715051 10.542600 10.561645 10.486621 32 H 8.266504 5.304121 5.260191 5.570830 6.066674 33 H 4.976275 5.660527 5.490293 2.649144 3.326309 34 H 4.810632 2.566458 4.532114 2.423008 2.002684 35 H 8.173258 2.591566 4.545717 6.102058 5.842298 36 H 3.765224 6.136102 2.205497 3.380366 3.651285 37 H 2.417731 9.338340 7.674345 5.218516 5.129126 38 H 4.382243 11.118236 8.781587 7.148579 7.100646 39 H 6.740201 13.122402 10.449599 9.433210 9.363088 40 H 7.150620 11.739170 8.257583 9.044118 8.986718 41 H 4.961747 9.417120 5.985062 6.596740 6.565480 42 H 4.872938 6.206857 2.342336 3.300199 4.070506 43 H 3.863786 6.639474 3.905771 2.500691 3.448479 6 7 8 9 10 6 N 0.000000 7 N 2.263675 0.000000 8 N 2.188587 1.351233 0.000000 9 N 7.953983 6.880038 6.007820 0.000000 10 N 15.515665 14.287681 13.496955 7.595204 0.000000 11 C 1.359384 1.320433 2.079468 7.943721 15.446643 12 C 1.321226 2.207484 1.345644 6.763668 14.293578 13 C 3.587950 2.429715 1.439563 4.654042 12.078787 14 C 4.255211 3.355369 2.457919 3.773979 11.360209 15 C 4.256942 3.182017 2.852430 4.678979 12.094089 16 C 4.111393 3.686723 3.419634 5.639992 12.994182 17 C 4.718501 4.241356 4.368897 6.710717 13.838077 18 C 5.426765 4.425739 4.849420 6.962511 13.833626 19 C 5.511137 3.991170 4.450720 6.235146 13.025351 20 C 4.942790 3.322374 3.466882 5.091378 12.168265 21 C 5.696749 4.554672 3.748721 2.375395 9.917992 22 C 6.683724 5.794778 4.827973 1.343206 8.893990 23 C 8.430264 7.929174 6.788733 2.307205 7.768450 24 C 8.826504 7.967763 6.975290 1.337343 6.852188 25 C 10.248086 9.270041 8.336730 2.435320 5.383570 26 C 11.234376 10.411834 9.394038 3.709102 4.836666 27 C 12.556363 11.635366 10.666194 4.852995 3.515313 28 C 12.969022 11.834957 10.987838 5.055164 2.592777 29 C 12.132977 10.850769 10.106356 4.218516 3.499557 30 C 10.762567 9.532581 8.757531 2.834602 4.823983 31 C 14.373740 13.185124 12.370311 6.453473 1.163016 32 H 2.151288 2.099099 3.121710 8.878370 16.340643 33 H 2.153020 3.232056 2.130126 6.567472 14.010798 34 H 3.957735 4.095367 3.571359 5.827470 13.202731 35 H 6.214046 5.304007 5.845898 7.912759 14.558138 36 H 6.195031 4.696669 4.156882 2.549751 9.711355 37 H 9.163104 8.834594 7.639596 3.343258 7.702643 38 H 11.071228 10.452524 9.343508 4.062901 5.640915 39 H 13.350440 12.528144 11.509035 5.815513 3.503349 40 H 12.639726 11.214107 10.578487 4.861894 3.474361 41 H 10.176290 8.810018 8.143828 2.479945 5.640379 42 H 4.213687 2.500593 2.051784 4.733294 11.917689 43 H 4.003698 3.239728 2.080954 4.576555 11.831549 11 12 13 14 15 11 C 0.000000 12 C 2.088261 0.000000 13 C 3.461500 2.510690 0.000000 14 C 4.250585 3.192262 1.549616 0.000000 15 C 3.976856 3.592071 2.536854 1.562197 0.000000 16 C 4.048027 3.693606 3.543156 2.555753 1.397140 17 C 4.436420 4.642244 4.672857 3.827546 2.396132 18 C 4.804091 5.410687 5.053996 4.358097 2.796716 19 C 4.714909 5.321937 4.401907 3.865777 2.431009 20 C 4.281628 4.468370 3.137434 2.588196 1.395060 21 C 5.599520 4.595990 2.494847 1.475691 2.443972 22 C 6.770947 5.482843 3.549417 2.562890 3.647973 23 C 8.778968 7.155688 5.586865 4.724133 5.889014 24 C 8.964939 7.580142 5.646095 4.784019 5.800896 25 C 10.323481 9.006286 6.966609 6.152540 7.076149 26 C 11.418208 9.957442 8.046083 7.277500 8.295571 27 C 12.684896 11.285468 9.290386 8.540470 9.492485 28 C 12.956319 11.737981 9.582616 8.828771 9.632422 29 C 12.010021 10.951202 8.703315 7.935172 8.612003 30 C 10.668365 9.579924 7.364984 6.561388 7.277942 31 C 14.328812 13.147426 10.956766 10.223980 10.986763 32 H 1.081515 3.132278 4.449476 5.204688 4.722020 33 H 3.148582 1.079524 2.835707 3.298549 3.999207 34 H 4.251503 3.477646 3.779427 2.776942 2.177463 35 H 5.550984 6.344789 6.125249 5.445302 3.883405 36 H 5.864623 5.203510 2.912123 2.194645 2.677036 37 H 9.617804 7.884011 6.497530 5.673489 6.856835 38 H 11.380004 9.775211 8.054073 7.314564 8.439070 39 H 13.546327 12.062303 10.150873 9.424897 10.431442 40 H 12.411024 11.505379 9.185402 8.437337 8.977673 41 H 9.976132 9.052171 6.770930 5.959095 6.528272 42 H 3.751762 3.335881 1.087492 2.184420 2.837568 43 H 4.124879 2.784249 1.092378 2.157740 3.474715 16 17 18 19 20 16 C 0.000000 17 C 1.388240 0.000000 18 C 2.434369 1.397549 0.000000 19 C 2.808392 2.401627 1.386496 0.000000 20 C 2.398055 2.726738 2.371722 1.370998 0.000000 21 C 3.572251 4.716827 5.021424 4.310161 3.017639 22 C 4.548084 5.740996 6.166741 5.556182 4.329263 23 C 6.522502 7.750523 8.352464 7.887456 6.710099 24 C 6.624683 7.747219 8.122341 7.490310 6.352172 25 C 7.933706 8.974264 9.233801 8.536250 7.469748 26 C 9.082398 10.170584 10.519831 9.875134 8.786260 27 C 10.308997 11.338047 11.599942 10.909512 9.874651 28 C 10.520602 11.442071 11.539711 10.767869 9.823751 29 C 9.554735 10.400668 10.386982 9.560160 8.672123 30 C 8.221753 9.120331 9.173034 8.369432 7.417439 31 C 11.882025 12.758393 12.796569 12.002726 11.108946 32 H 4.692933 4.789786 4.986227 4.980522 4.815124 33 H 4.031161 5.135962 6.061758 6.024418 5.077180 34 H 1.083431 2.135089 3.403252 3.890602 3.398300 35 H 3.398802 2.138941 1.090793 2.178669 3.380144 36 H 3.962748 4.888180 4.884361 3.937061 2.707725 37 H 7.389614 8.626737 9.306408 8.908154 7.742868 38 H 9.143442 10.304412 10.785172 10.218536 9.080146 39 H 11.207354 12.267119 12.586788 11.929029 10.875408 40 H 9.953622 10.695427 10.545088 9.664333 8.876689 41 H 7.524796 8.343367 8.285486 7.425550 6.528415 42 H 4.050890 4.997398 5.079785 4.173282 2.931621 43 H 4.397632 5.623055 6.100989 5.468458 4.171266 21 22 23 24 25 21 C 0.000000 22 C 1.381725 0.000000 23 C 3.790242 2.423762 0.000000 24 C 3.524068 2.222840 1.406408 0.000000 25 C 4.801392 3.603937 2.553161 1.468986 0.000000 26 C 6.010662 4.722856 3.019890 2.504863 1.401993 27 C 7.211988 5.982902 4.403956 3.774602 2.421612 28 C 7.410212 6.328641 5.211697 4.259625 2.790849 29 C 6.475704 5.552614 4.966379 3.754920 2.421942 30 C 5.109755 4.168236 3.790686 2.475942 1.402562 31 C 8.790580 7.743100 6.615982 5.689520 4.220766 32 H 6.516422 7.740527 9.809487 9.945324 11.281742 33 H 4.614657 5.254163 6.616161 7.218839 8.668116 34 H 3.886998 4.635410 6.316866 6.646061 8.017525 35 H 6.066357 7.178353 9.323951 9.063271 10.120498 36 H 1.084806 2.090282 4.456653 3.862275 4.919478 37 H 4.839074 3.488277 1.082408 2.239591 2.937289 38 H 6.185290 4.832032 2.718010 2.743284 2.167826 39 H 8.144578 6.871062 5.061298 4.652589 3.406565 40 H 6.964558 6.199504 5.912140 4.624939 3.407455 41 H 4.489134 3.785016 4.064157 2.667601 2.151093 42 H 2.686012 3.853968 6.028697 5.845706 7.039582 43 H 2.804529 3.492206 5.176688 5.380320 6.701462 26 27 28 29 30 26 C 0.000000 27 C 1.387096 0.000000 28 C 2.410027 1.401629 0.000000 29 C 2.796096 2.433413 1.402685 0.000000 30 C 2.421483 2.794929 2.409291 1.385934 0.000000 31 C 3.716154 2.449345 1.429917 2.451155 3.716020 32 H 12.411467 13.659503 13.877628 12.884125 11.558053 33 H 9.506631 10.864635 11.433580 10.755669 9.383602 34 H 9.054744 10.335071 10.683394 9.828825 8.476297 35 H 11.412593 12.451287 12.333392 11.154312 9.989910 36 H 6.235214 7.310550 7.306478 6.227552 4.929215 37 H 2.886785 4.216487 5.255896 5.294509 4.305914 38 H 1.084764 2.132035 3.386746 3.880716 3.411617 39 H 2.150118 1.084714 2.159326 3.415047 3.879613 40 H 3.880923 3.414837 2.160112 1.084854 2.150028 41 H 3.400705 3.879464 3.396668 2.147323 1.084605 42 H 8.195004 9.353676 9.504517 8.534429 7.251868 43 H 7.652504 8.917574 9.327088 8.571703 7.249581 31 32 33 34 35 31 C 0.000000 32 H 15.234769 0.000000 33 H 12.854853 4.164817 0.000000 34 H 12.071264 4.977820 3.563252 0.000000 35 H 13.550489 5.560181 7.019891 4.267915 0.000000 36 H 8.624369 6.681768 5.396916 4.515524 5.877377 37 H 6.586947 10.665572 7.238870 7.076826 10.265514 38 H 4.579275 12.407405 9.219948 8.991558 11.709963 39 H 2.671448 14.542061 11.576379 11.167732 13.445395 40 H 2.673552 13.231452 11.396242 10.326661 11.249671 41 H 4.595408 10.816728 8.965531 7.892353 9.079343 42 H 10.829366 4.595650 3.828190 4.516926 6.114752 43 H 10.705076 5.154182 2.772135 4.437522 7.179277 36 37 38 39 40 36 H 0.000000 37 H 5.536418 0.000000 38 H 6.579643 2.229858 0.000000 39 H 8.307084 4.664811 2.456736 0.000000 40 H 6.562337 6.318039 4.965504 4.308797 0.000000 41 H 4.136092 4.788228 4.305495 4.964164 2.482205 42 H 2.683200 7.000375 8.327078 10.261661 8.910336 43 H 3.376294 5.998320 7.559088 9.709360 9.143449 41 42 43 41 H 0.000000 42 H 6.566351 0.000000 43 H 6.792012 1.783697 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3365185 0.0579525 0.0550112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2814.1002963355 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2814.0556136169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= -0.046804 0.022879 -0.011566 Rot= 0.999998 -0.000394 0.000156 0.001714 Ang= -0.20 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 3.22D-15 for 3434. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3255 2746. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 400. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3255 2746. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.59115060 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000972925 -0.000428534 -0.000806281 2 9 0.000398517 0.000457703 0.000455191 3 9 -0.000075010 0.000078045 0.000453962 4 8 0.000134746 -0.000857110 0.000956422 5 1 -0.000258310 0.000065428 0.000089410 6 7 0.000414531 0.000193200 0.000765943 7 7 0.000324478 -0.000087832 -0.000119928 8 7 -0.000374318 -0.000049258 0.000861689 9 7 0.000265919 -0.000154015 0.000221949 10 7 0.000045533 -0.000874962 0.000156682 11 6 -0.000558834 0.000201963 -0.000429330 12 6 -0.000060267 -0.000308049 -0.000718572 13 6 0.000442030 -0.000161791 -0.000274929 14 6 0.000387934 0.001230723 -0.001035608 15 6 -0.000093338 -0.000835971 0.000104747 16 6 -0.000188298 0.000166746 0.000252815 17 6 -0.000327092 -0.000522888 -0.000179363 18 6 0.000048540 0.000834933 -0.000031960 19 6 -0.000024269 -0.001452395 -0.000068250 20 6 -0.000106340 0.000836453 -0.000456606 21 6 -0.000371450 0.000019652 0.000578145 22 6 -0.000675213 0.000625195 -0.000089822 23 6 -0.000885936 0.000173330 0.000276287 24 6 0.000569510 -0.000037525 -0.000522905 25 6 0.000162945 -0.000279497 -0.000023603 26 6 -0.000118798 0.000164079 0.000209054 27 6 0.000137436 -0.000077029 -0.000589940 28 6 -0.000038165 -0.000771357 0.000589889 29 6 0.000054463 -0.000174409 -0.000186130 30 6 -0.000142371 0.000297318 0.000313279 31 6 -0.000071521 0.001783571 -0.000516428 32 1 0.000043373 0.000030240 -0.000017841 33 1 -0.000025553 -0.000053392 -0.000033040 34 1 0.000069972 -0.000023323 -0.000323990 35 1 0.000062729 0.000036610 0.000020251 36 1 -0.000024660 0.000074473 0.000001343 37 1 -0.000085351 0.000071882 0.000040935 38 1 0.000043926 -0.000091353 -0.000045005 39 1 -0.000011679 -0.000025051 0.000071470 40 1 -0.000029498 0.000076902 0.000065848 41 1 0.000041546 -0.000029825 -0.000040695 42 1 -0.000114971 -0.000022835 0.000062885 43 1 0.000040188 -0.000100043 -0.000037971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001783571 RMS 0.000435851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001895864 RMS 0.000301521 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= -1.47D-04 DEPred=-2.22D-04 R= 6.64D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 4.0433D-01 3.8359D-01 Trust test= 6.64D-01 RLast= 1.28D-01 DXMaxT set to 3.84D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00248 0.00838 0.01134 0.01165 0.01211 Eigenvalues --- 0.01382 0.01425 0.01545 0.01575 0.01690 Eigenvalues --- 0.01730 0.01791 0.01829 0.01894 0.02029 Eigenvalues --- 0.02062 0.02065 0.02093 0.02124 0.02132 Eigenvalues --- 0.02154 0.02166 0.02166 0.02187 0.02197 Eigenvalues --- 0.02200 0.02203 0.02231 0.02246 0.02268 Eigenvalues --- 0.02304 0.02401 0.02442 0.02509 0.02529 Eigenvalues --- 0.02861 0.03636 0.04566 0.05505 0.06717 Eigenvalues --- 0.07081 0.07801 0.09201 0.11809 0.12685 Eigenvalues --- 0.15978 0.15990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16010 0.16082 Eigenvalues --- 0.16200 0.17213 0.18963 0.22001 0.22028 Eigenvalues --- 0.22881 0.23024 0.23445 0.23526 0.23703 Eigenvalues --- 0.23740 0.23980 0.24443 0.24862 0.24946 Eigenvalues --- 0.24970 0.24995 0.24998 0.24999 0.25726 Eigenvalues --- 0.26999 0.27173 0.27918 0.29630 0.34261 Eigenvalues --- 0.34393 0.34713 0.34891 0.34998 0.35251 Eigenvalues --- 0.35298 0.35313 0.35378 0.35485 0.35531 Eigenvalues --- 0.35731 0.35766 0.35828 0.35953 0.37502 Eigenvalues --- 0.40171 0.40992 0.41540 0.42314 0.42446 Eigenvalues --- 0.43521 0.43623 0.44380 0.45324 0.45474 Eigenvalues --- 0.46212 0.46516 0.46664 0.46734 0.47981 Eigenvalues --- 0.48437 0.48906 0.51365 0.51759 0.51977 Eigenvalues --- 0.53389 0.53876 0.54188 0.55663 0.56736 Eigenvalues --- 0.59479 0.63118 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.49585789D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.76406 0.23594 Iteration 1 RMS(Cart)= 0.01080973 RMS(Int)= 0.00016550 Iteration 2 RMS(Cart)= 0.00017088 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35580 0.00023 -0.00071 0.00199 0.00128 3.35708 R2 3.18013 0.00044 -0.00090 0.00232 0.00142 3.18155 R3 2.55403 -0.00075 0.00053 -0.00169 -0.00116 2.55287 R4 2.59949 0.00027 0.00004 0.00067 0.00071 2.60020 R5 1.82681 0.00024 -0.00051 0.00138 0.00087 1.82767 R6 2.66232 0.00072 -0.00020 0.00123 0.00103 2.66335 R7 2.56886 -0.00002 0.00018 -0.00048 -0.00030 2.56857 R8 2.49676 -0.00036 -0.00005 0.00002 -0.00003 2.49672 R9 2.55346 0.00028 -0.00035 0.00119 0.00084 2.55430 R10 2.49526 -0.00009 -0.00005 0.00007 0.00002 2.49528 R11 2.54290 0.00034 -0.00010 0.00043 0.00033 2.54323 R12 2.72038 -0.00033 0.00019 -0.00077 -0.00059 2.71979 R13 2.53829 -0.00040 0.00007 -0.00042 -0.00035 2.53794 R14 2.52721 -0.00044 0.00005 -0.00079 -0.00074 2.52647 R15 2.19778 -0.00019 0.00010 -0.00029 -0.00019 2.19759 R16 2.04377 0.00004 -0.00016 0.00045 0.00029 2.04406 R17 2.04000 0.00003 -0.00018 0.00046 0.00028 2.04029 R18 2.92835 0.00007 0.00007 -0.00000 0.00007 2.92842 R19 2.05506 -0.00004 -0.00024 0.00054 0.00030 2.05536 R20 2.06429 0.00006 -0.00018 0.00045 0.00027 2.06456 R21 2.95212 -0.00025 0.00161 -0.00419 -0.00257 2.94955 R22 2.78865 -0.00010 -0.00067 0.00169 0.00102 2.78967 R23 2.64021 0.00010 -0.00001 0.00010 0.00010 2.64031 R24 2.63628 0.00021 0.00050 -0.00067 -0.00017 2.63611 R25 2.62339 0.00010 -0.00013 0.00038 0.00026 2.62365 R26 2.04739 0.00003 -0.00015 0.00041 0.00027 2.04766 R27 2.64098 0.00011 0.00007 -0.00012 -0.00006 2.64093 R28 2.62010 -0.00073 0.00054 -0.00168 -0.00114 2.61896 R29 2.06130 -0.00003 -0.00000 -0.00001 -0.00001 2.06129 R30 2.59081 -0.00065 0.00028 -0.00113 -0.00085 2.58996 R31 2.61108 -0.00091 -0.00026 -0.00057 -0.00083 2.61025 R32 2.04999 0.00007 -0.00003 0.00002 -0.00001 2.04998 R33 2.65773 -0.00013 0.00036 -0.00068 -0.00032 2.65741 R34 2.04546 -0.00002 -0.00002 0.00001 -0.00001 2.04544 R35 2.77598 -0.00001 0.00006 -0.00019 -0.00012 2.77586 R36 2.64938 -0.00010 0.00013 -0.00041 -0.00027 2.64911 R37 2.65046 0.00021 0.00007 0.00014 0.00021 2.65066 R38 2.62123 -0.00020 0.00001 -0.00027 -0.00025 2.62098 R39 2.04991 0.00010 -0.00020 0.00057 0.00038 2.05028 R40 2.64869 0.00017 0.00009 0.00001 0.00010 2.64880 R41 2.04981 0.00007 -0.00012 0.00036 0.00024 2.05005 R42 2.65069 -0.00007 0.00009 -0.00026 -0.00017 2.65052 R43 2.70215 -0.00001 -0.00015 0.00031 0.00016 2.70231 R44 2.61904 -0.00021 -0.00006 -0.00012 -0.00018 2.61885 R45 2.05008 0.00009 -0.00011 0.00038 0.00027 2.05034 R46 2.04961 0.00002 -0.00009 0.00021 0.00012 2.04973 A1 1.55224 -0.00049 -0.00016 -0.00049 -0.00063 1.55162 A2 1.90622 -0.00021 0.00124 -0.00334 -0.00210 1.90412 A3 1.78605 0.00041 -0.00105 0.00348 0.00242 1.78848 A4 1.78393 0.00021 -0.00130 0.00393 0.00262 1.78656 A5 1.91770 -0.00022 0.00084 -0.00239 -0.00155 1.91615 A6 2.11234 -0.00036 -0.00020 -0.00014 -0.00033 2.11201 A7 2.24561 0.00059 -0.00053 0.00239 0.00186 2.24748 A8 1.95552 -0.00030 -0.00051 0.00035 -0.00015 1.95537 A9 2.01192 -0.00028 0.00141 -0.00440 -0.00299 2.00893 A10 2.15040 0.00016 -0.00064 0.00209 0.00145 2.15185 A11 2.12085 0.00012 -0.00078 0.00229 0.00151 2.12236 A12 1.92506 -0.00011 0.00011 -0.00062 -0.00051 1.92455 A13 2.21998 0.00000 -0.00001 0.00011 0.00010 2.22008 A14 2.13815 0.00011 -0.00010 0.00051 0.00041 2.13855 A15 1.92985 -0.00011 -0.00014 -0.00011 -0.00025 1.92960 A16 1.88069 0.00004 -0.00006 -0.00025 -0.00031 1.88039 A17 1.91616 0.00006 -0.00007 0.00089 0.00082 1.91698 A18 1.93094 -0.00012 0.00040 -0.00199 -0.00159 1.92935 A19 1.88964 0.00011 0.00024 0.00032 0.00056 1.89020 A20 1.91675 0.00002 -0.00038 0.00117 0.00079 1.91753 A21 1.82829 0.00003 -0.00037 0.00124 0.00087 1.82917 A22 1.95600 0.00042 0.00123 -0.00171 -0.00048 1.95552 A23 1.96591 -0.00061 -0.00120 -0.00124 -0.00244 1.96348 A24 1.90625 -0.00003 0.00066 -0.00066 -0.00000 1.90625 A25 1.93879 0.00031 -0.00061 0.00193 0.00132 1.94011 A26 1.86906 -0.00010 0.00031 0.00047 0.00078 1.86984 A27 2.08301 0.00081 -0.00072 0.00218 0.00147 2.08447 A28 2.12993 -0.00065 0.00130 -0.00305 -0.00175 2.12819 A29 2.06600 -0.00016 -0.00048 0.00052 0.00004 2.06605 A30 2.07153 -0.00008 0.00022 -0.00060 -0.00039 2.07114 A31 2.13369 0.00026 -0.00020 0.00090 0.00070 2.13439 A32 2.07664 -0.00018 0.00007 -0.00065 -0.00058 2.07606 A33 2.06517 0.00006 -0.00023 0.00048 0.00025 2.06541 A34 2.09097 -0.00017 0.00036 -0.00124 -0.00088 2.09009 A35 2.12613 0.00012 -0.00014 0.00089 0.00075 2.12689 A36 2.08092 -0.00039 0.00068 -0.00207 -0.00139 2.07953 A37 2.05976 0.00025 -0.00045 0.00149 0.00104 2.06080 A38 2.14164 0.00013 -0.00021 0.00057 0.00037 2.14200 A39 2.07092 0.00068 -0.00119 0.00301 0.00182 2.07273 A40 2.04724 -0.00004 0.00038 -0.00078 -0.00040 2.04684 A41 2.08790 0.00022 -0.00132 0.00256 0.00124 2.08914 A42 2.14694 -0.00016 0.00090 -0.00161 -0.00071 2.14624 A43 2.22500 -0.00153 -0.00140 -0.00058 -0.00198 2.22302 A44 2.04501 0.00076 0.00084 0.00012 0.00096 2.04596 A45 2.01317 0.00077 0.00057 0.00046 0.00102 2.01419 A46 1.96782 0.00050 0.00057 -0.00027 0.00032 1.96814 A47 2.19663 -0.00106 -0.00088 -0.00015 -0.00104 2.19559 A48 2.11732 0.00055 0.00021 0.00046 0.00066 2.11798 A49 1.95155 0.00002 0.00031 -0.00056 -0.00021 1.95134 A50 2.10083 0.00009 -0.00050 0.00140 0.00091 2.10174 A51 2.23058 -0.00010 0.00024 -0.00089 -0.00064 2.22993 A52 1.99746 0.00028 -0.00022 0.00095 0.00075 1.99821 A53 2.10024 -0.00021 0.00021 -0.00080 -0.00059 2.09965 A54 2.18542 -0.00007 -0.00003 -0.00013 -0.00016 2.18526 A55 2.12019 0.00009 -0.00026 0.00069 0.00043 2.12062 A56 2.07901 -0.00003 0.00003 -0.00015 -0.00011 2.07889 A57 2.08398 -0.00005 0.00023 -0.00054 -0.00031 2.08367 A58 2.10329 -0.00003 -0.00015 0.00021 0.00006 2.10335 A59 2.10825 -0.00002 0.00026 -0.00059 -0.00033 2.10792 A60 2.07158 0.00005 -0.00010 0.00037 0.00027 2.07185 A61 2.08712 0.00012 -0.00021 0.00070 0.00050 2.08762 A62 2.10123 -0.00003 -0.00019 0.00033 0.00014 2.10137 A63 2.09483 -0.00009 0.00039 -0.00104 -0.00064 2.09419 A64 2.10127 -0.00012 0.00044 -0.00117 -0.00072 2.10055 A65 2.09032 0.00043 -0.00005 0.00098 0.00093 2.09125 A66 2.09159 -0.00031 -0.00039 0.00019 -0.00020 2.09139 A67 2.08619 0.00004 -0.00034 0.00077 0.00043 2.08662 A68 2.09437 -0.00007 0.00042 -0.00108 -0.00067 2.09371 A69 2.10262 0.00004 -0.00008 0.00031 0.00023 2.10285 A70 2.10451 0.00004 0.00003 0.00002 0.00005 2.10456 A71 2.08019 -0.00008 0.00034 -0.00094 -0.00060 2.07960 A72 2.09848 0.00004 -0.00037 0.00092 0.00055 2.09903 A73 3.16353 -0.00190 -0.00730 -0.04061 -0.04791 3.11562 A74 3.14428 -0.00018 -0.00120 -0.00262 -0.00382 3.14046 D1 -0.01726 0.00043 0.00620 -0.00126 0.00493 -0.01233 D2 3.06741 0.00029 0.00437 -0.00050 0.00387 3.07128 D3 0.01135 -0.00045 -0.00664 0.00186 -0.00478 0.00657 D4 3.13175 -0.00014 -0.00145 -0.00068 -0.00212 3.12962 D5 -2.88914 -0.00010 -0.00406 0.00779 0.00372 -2.88542 D6 -0.82439 0.00010 -0.00286 0.00685 0.00400 -0.82039 D7 1.28470 -0.00016 -0.00242 0.00533 0.00291 1.28760 D8 -0.00056 0.00029 0.00203 0.00100 0.00302 0.00247 D9 3.13616 -0.00002 0.00020 -0.00102 -0.00082 3.13534 D10 -0.00800 -0.00020 -0.00135 -0.00064 -0.00199 -0.01000 D11 3.13252 -0.00010 0.00033 -0.00247 -0.00215 3.13038 D12 -0.01310 0.00011 0.00083 0.00044 0.00128 -0.01182 D13 -3.03402 0.00003 -0.00004 0.00134 0.00130 -3.03273 D14 0.00850 -0.00025 -0.00181 -0.00091 -0.00271 0.00578 D15 -3.12831 0.00005 -0.00001 0.00107 0.00106 -3.12725 D16 0.01396 0.00006 0.00038 0.00010 0.00048 0.01444 D17 -3.12662 -0.00003 -0.00121 0.00184 0.00062 -3.12600 D18 3.02306 0.00006 0.00138 -0.00115 0.00024 3.02330 D19 -0.11752 -0.00003 -0.00021 0.00059 0.00038 -0.11714 D20 1.75866 -0.00012 0.00085 -0.00364 -0.00278 1.75587 D21 -0.35363 0.00007 0.00048 -0.00097 -0.00049 -0.35413 D22 -2.44066 -0.00001 0.00101 -0.00274 -0.00173 -2.44239 D23 -1.23744 -0.00014 -0.00031 -0.00215 -0.00246 -1.23991 D24 2.93345 0.00004 -0.00068 0.00051 -0.00017 2.93328 D25 0.84643 -0.00003 -0.00015 -0.00126 -0.00141 0.84502 D26 0.01842 -0.00028 -0.00391 0.00027 -0.00365 0.01477 D27 -3.06918 -0.00009 -0.00213 -0.00044 -0.00257 -3.07175 D28 -0.00983 -0.00006 -0.00124 0.00119 -0.00005 -0.00987 D29 -3.13973 0.00004 0.00118 -0.00083 0.00035 -3.13938 D30 1.19435 0.00049 0.00882 0.00020 0.00902 1.20337 D31 -0.90386 -0.00001 0.00724 0.00186 0.00910 -0.89477 D32 -2.96163 -0.00005 0.00682 0.00053 0.00735 -2.95428 D33 -3.00664 0.00039 0.00892 -0.00146 0.00746 -2.99919 D34 1.17832 -0.00011 0.00734 0.00020 0.00754 1.18586 D35 -0.87945 -0.00016 0.00692 -0.00113 0.00579 -0.87366 D36 -0.90546 0.00041 0.00884 -0.00103 0.00781 -0.89764 D37 -3.00367 -0.00008 0.00727 0.00063 0.00789 -2.99578 D38 1.22174 -0.00013 0.00685 -0.00070 0.00615 1.22789 D39 -0.06521 -0.00046 -0.00060 -0.00337 -0.00396 -0.06918 D40 -3.10635 -0.00048 -0.00186 0.00067 -0.00119 -3.10754 D41 1.95271 -0.00020 0.00008 -0.00325 -0.00317 1.94954 D42 -1.08842 -0.00022 -0.00118 0.00078 -0.00040 -1.08882 D43 -2.22942 0.00010 -0.00010 -0.00103 -0.00114 -2.23055 D44 1.01263 0.00008 -0.00136 0.00300 0.00164 1.01427 D45 0.13790 -0.00015 -0.00241 0.00241 0.00000 0.13791 D46 -3.00911 -0.00014 -0.00246 0.00259 0.00013 -3.00898 D47 -1.90697 -0.00001 -0.00077 0.00037 -0.00040 -1.90737 D48 1.22921 0.00001 -0.00083 0.00055 -0.00028 1.22893 D49 2.29603 -0.00009 -0.00141 -0.00021 -0.00163 2.29440 D50 -0.85099 -0.00007 -0.00147 -0.00004 -0.00151 -0.85249 D51 -3.07066 0.00007 -0.00147 0.00452 0.00305 -3.06760 D52 0.01481 -0.00010 0.00064 -0.00287 -0.00223 0.01258 D53 -0.02584 0.00006 -0.00015 0.00042 0.00027 -0.02557 D54 3.05963 -0.00011 0.00196 -0.00697 -0.00501 3.05462 D55 0.02448 -0.00025 0.00225 -0.00896 -0.00671 0.01777 D56 3.11526 -0.00002 0.00121 -0.00479 -0.00358 3.11168 D57 -3.01759 -0.00032 0.00101 -0.00506 -0.00405 -3.02164 D58 0.07319 -0.00009 -0.00002 -0.00089 -0.00092 0.07227 D59 3.13688 -0.00007 0.00034 -0.00239 -0.00205 3.13482 D60 -0.05064 0.00001 0.00005 0.00093 0.00099 -0.04966 D61 0.04954 0.00008 -0.00169 0.00470 0.00301 0.05255 D62 -3.13798 0.00016 -0.00198 0.00803 0.00605 -3.13193 D63 -3.10521 0.00002 0.00001 0.00134 0.00135 -3.10386 D64 0.07979 0.00004 -0.00047 0.00148 0.00100 0.08080 D65 0.08297 -0.00007 0.00032 -0.00208 -0.00176 0.08121 D66 -3.01521 -0.00005 -0.00016 -0.00195 -0.00211 -3.01732 D67 -0.03630 0.00005 -0.00052 0.00167 0.00115 -0.03515 D68 3.05975 0.00003 -0.00002 0.00155 0.00153 3.06128 D69 3.04819 0.00026 -0.00064 0.00399 0.00335 3.05154 D70 -0.04146 0.00003 0.00037 -0.00018 0.00019 -0.04127 D71 0.07296 -0.00002 0.00131 -0.00378 -0.00247 0.07049 D72 -3.13008 -0.00018 -0.00066 -0.00298 -0.00364 -3.13372 D73 -3.06330 -0.00004 0.00136 -0.00395 -0.00259 -3.06589 D74 0.01685 -0.00020 -0.00061 -0.00315 -0.00376 0.01309 D75 -0.00361 0.00040 0.00609 -0.00219 0.00390 0.00029 D76 3.12564 0.00029 0.00354 -0.00007 0.00347 3.12911 D77 -3.12206 0.00005 0.00042 0.00055 0.00097 -3.12109 D78 0.00719 -0.00006 -0.00212 0.00267 0.00055 0.00774 D79 -2.97350 -0.00008 -0.00126 0.00019 -0.00107 -2.97457 D80 0.16507 -0.00006 -0.00106 0.00006 -0.00099 0.16408 D81 0.18112 0.00004 0.00143 -0.00207 -0.00064 0.18048 D82 -2.96350 0.00005 0.00164 -0.00219 -0.00055 -2.96406 D83 -3.14007 0.00001 -0.00005 0.00032 0.00027 -3.13980 D84 0.01417 0.00002 -0.00022 0.00082 0.00060 0.01478 D85 0.00456 -0.00000 -0.00026 0.00044 0.00018 0.00474 D86 -3.12439 0.00000 -0.00043 0.00095 0.00052 -3.12387 D87 3.14011 -0.00001 -0.00001 -0.00027 -0.00027 3.13984 D88 0.00153 -0.00002 0.00017 -0.00082 -0.00066 0.00087 D89 -0.00444 -0.00000 0.00019 -0.00039 -0.00019 -0.00463 D90 3.14016 -0.00001 0.00037 -0.00094 -0.00058 3.13959 D91 -0.00158 0.00000 0.00014 -0.00022 -0.00007 -0.00165 D92 -3.13887 0.00000 0.00002 0.00003 0.00004 -3.13883 D93 3.12763 -0.00000 0.00031 -0.00072 -0.00041 3.12722 D94 -0.00967 -0.00000 0.00018 -0.00047 -0.00029 -0.00996 D95 -0.00157 -0.00000 0.00004 -0.00007 -0.00003 -0.00160 D96 -3.14140 0.00000 -0.00005 0.00017 0.00011 -3.14129 D97 3.13575 0.00000 0.00017 -0.00031 -0.00014 3.13560 D98 -0.00408 0.00000 0.00007 -0.00008 -0.00000 -0.00409 D99 0.00168 -0.00000 -0.00011 0.00013 0.00002 0.00170 D100 3.14127 0.00000 -0.00014 0.00031 0.00018 3.14145 D101 3.14151 -0.00001 -0.00001 -0.00011 -0.00012 3.14139 D102 -0.00209 0.00000 -0.00004 0.00008 0.00004 -0.00205 D103 0.00135 0.00000 -0.00001 0.00010 0.00009 0.00144 D104 3.13990 0.00001 -0.00018 0.00066 0.00048 3.14038 D105 -3.13823 -0.00000 0.00002 -0.00008 -0.00007 -3.13830 D106 0.00032 0.00001 -0.00016 0.00048 0.00032 0.00064 Item Value Threshold Converged? Maximum Force 0.001896 0.000002 NO RMS Force 0.000302 0.000001 NO Maximum Displacement 0.083152 0.000006 NO RMS Displacement 0.010812 0.000004 NO Predicted change in Energy=-7.504514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178935 5.332489 7.762307 2 9 0 -0.107504 7.425818 1.276824 3 9 0 2.991153 10.128213 4.850706 4 8 0 2.672665 5.904419 5.067290 5 1 0 1.723279 5.729443 5.008521 6 7 0 4.859142 6.184736 1.566308 7 7 0 4.828904 8.199907 2.592047 8 7 0 4.677861 7.204547 3.493973 9 7 0 1.860915 7.715284 8.775873 10 7 0 -0.059457 9.129332 15.995129 11 6 0 4.937436 7.537146 1.455145 12 6 0 4.687642 6.014658 2.865250 13 6 0 4.388908 7.492221 4.874263 14 6 0 2.879985 7.294906 5.166913 15 6 0 2.044355 8.088655 4.114350 16 6 0 1.284615 7.390057 3.172599 17 6 0 0.618677 8.108493 2.188744 18 6 0 0.641411 9.505354 2.152351 19 6 0 1.426228 10.191718 3.065406 20 6 0 2.124037 9.476951 4.003796 21 6 0 2.521256 7.825688 6.496890 22 6 0 2.175999 7.103474 7.622567 23 6 0 1.771871 5.492488 9.388108 24 6 0 1.641167 6.841377 9.763513 25 6 0 1.280019 7.315617 11.106046 26 6 0 1.237267 6.444666 12.203679 27 6 0 0.891512 6.914158 13.462128 28 6 0 0.584891 8.270918 13.635039 29 6 0 0.628281 9.151925 12.544528 30 6 0 0.974892 8.672084 11.291468 31 6 0 0.228203 8.759839 14.930661 32 1 0 5.085917 8.047861 0.513270 33 1 0 4.567306 5.079273 3.390861 34 1 0 1.242874 6.307514 3.150491 35 1 0 0.003167 10.010422 1.426147 36 1 0 2.529933 8.903453 6.619962 37 1 0 1.625733 4.615447 10.005391 38 1 0 1.484948 5.394585 12.089101 39 1 0 0.861495 6.239038 14.310770 40 1 0 0.389593 10.200902 12.685564 41 1 0 1.010980 9.342973 10.439932 42 1 0 4.683709 8.521255 5.067038 43 1 0 4.954798 6.816702 5.520051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.188277 0.000000 3 F 5.668870 5.447683 0.000000 4 O 2.798927 4.940813 4.241318 0.000000 5 H 2.819315 4.489434 4.580566 0.967164 0.000000 6 N 6.804429 5.127539 5.461471 4.137165 4.678649 7 N 6.478890 5.166928 3.492454 4.005678 4.646229 8 N 5.288469 5.278677 3.637792 2.861200 3.633090 9 N 2.608862 7.758493 4.744112 4.206157 4.260921 10 N 9.338403 14.816639 11.597507 11.716750 11.637996 11 C 7.228426 5.049318 4.693770 4.565367 5.121043 12 C 5.544379 5.244797 4.872519 2.986849 3.669116 13 C 4.229566 5.758793 2.983743 2.346032 3.198592 14 C 3.328457 4.906630 2.853064 1.409383 1.952878 15 C 4.574074 3.622349 2.366102 2.464499 2.543327 16 C 5.108700 2.352283 3.636731 2.779147 2.514095 17 C 6.419128 1.350920 4.098042 4.166874 3.851125 18 C 7.158798 2.377371 3.631854 5.058616 4.856505 19 C 6.799967 3.633395 2.374936 4.893064 4.876047 20 C 5.595176 4.077168 1.375968 3.767625 3.900500 21 C 2.816826 5.858273 2.869206 2.399574 2.691886 22 C 1.776492 6.751796 4.182910 2.865981 2.987667 23 C 1.683606 8.547675 6.600349 4.432898 4.386262 24 C 2.563349 8.684660 6.063120 4.898611 4.883962 25 C 3.990167 9.927285 7.068802 6.355904 6.316031 26 C 4.674340 11.052928 8.408974 7.299334 7.246934 27 C 6.053684 12.236890 9.428427 8.640913 8.576646 28 C 6.757538 12.406413 9.295383 9.130468 9.064868 29 C 6.313656 11.422871 8.107478 8.404456 8.348881 30 C 5.005755 10.149771 6.904277 7.020170 6.978155 31 C 8.181527 13.722959 10.540960 10.555326 10.481766 32 H 8.268757 5.285979 5.246832 5.581866 6.073687 33 H 4.987783 5.641744 5.487003 2.661004 3.335871 34 H 4.805802 2.566078 4.532654 2.425058 2.004302 35 H 8.170921 2.591278 4.546376 6.102737 5.841144 36 H 3.765625 6.139105 2.200688 3.380143 3.649900 37 H 2.419009 9.332212 7.669794 5.209832 5.120470 38 H 4.382535 11.116076 8.778966 7.139778 7.092499 39 H 6.740908 13.123687 10.447676 9.425191 9.355972 40 H 7.151338 11.751917 8.255810 9.039374 8.983855 41 H 4.961630 9.428099 5.981399 6.591671 6.562408 42 H 4.868943 6.206563 2.343898 3.300323 4.069618 43 H 3.864715 6.633468 3.907688 2.499077 3.447683 6 7 8 9 10 6 N 0.000000 7 N 2.261409 0.000000 8 N 2.188326 1.351676 0.000000 9 N 7.956744 6.876302 6.007870 0.000000 10 N 15.525919 14.296941 13.506512 7.602961 0.000000 11 C 1.359228 1.320446 2.082024 7.942907 15.456880 12 C 1.321208 2.206787 1.345818 6.768898 14.304890 13 C 3.587925 2.429594 1.439253 4.654360 12.088911 14 C 4.256042 3.353691 2.457488 3.773568 11.369068 15 C 4.247406 3.175452 2.846378 4.680048 12.110406 16 C 4.100026 3.681695 3.413475 5.642214 13.009570 17 C 4.697852 4.230487 4.358637 6.714762 13.860673 18 C 5.399926 4.408244 4.835968 6.968686 13.865609 19 C 5.485262 3.971093 4.436212 6.239480 13.058088 20 C 4.925529 3.307595 3.456264 5.093665 12.193464 21 C 5.698164 4.551162 3.748902 2.375290 9.928551 22 C 6.687422 5.791909 4.828542 1.343021 8.899504 23 C 8.437476 7.928557 6.790931 2.307289 7.761000 24 C 8.830669 7.964747 6.975710 1.336950 6.852730 25 C 10.251616 9.266323 8.336745 2.434519 5.383948 26 C 11.240071 10.409812 9.395428 3.708538 4.823279 27 C 12.561237 11.632492 10.666999 4.852064 3.496775 28 C 12.972110 11.830654 10.987755 5.054548 2.592699 29 C 12.133660 10.844512 10.104648 4.217355 3.518543 30 C 10.763505 9.526609 8.755944 2.833500 4.837705 31 C 14.376463 13.180341 12.369973 6.452772 1.162913 32 H 2.152104 2.100116 3.124465 8.875914 16.350303 33 H 2.153186 3.231856 2.130644 6.578105 14.024175 34 H 3.949950 4.092997 3.566761 5.831699 13.215273 35 H 6.183527 5.284413 5.831089 7.920692 14.595735 36 H 6.193227 4.690879 4.155921 2.550938 9.728809 37 H 9.172553 8.835515 7.643133 3.343055 7.687132 38 H 11.078750 10.452077 9.345955 4.062569 5.620550 39 H 13.356850 12.526525 11.510862 5.814914 3.469729 40 H 12.639000 11.206719 10.576045 4.860943 3.507582 41 H 10.174676 8.801843 8.140345 2.478075 5.661422 42 H 4.212506 2.499985 2.051411 4.730034 11.928561 43 H 4.005074 3.240728 2.081372 4.580386 11.841380 11 12 13 14 15 11 C 0.000000 12 C 2.090159 0.000000 13 C 3.463130 2.511686 0.000000 14 C 4.250765 3.194419 1.549654 0.000000 15 C 3.968054 3.584506 2.535770 1.560834 0.000000 16 C 4.039107 3.683311 3.541572 2.555689 1.397191 17 C 4.417724 4.625828 4.669737 3.826869 2.396020 18 C 4.776586 5.391212 5.050271 4.357164 2.797272 19 C 4.687033 5.303274 4.397354 3.862805 2.430070 20 C 4.263061 4.455989 3.134726 2.585657 1.394969 21 C 5.598247 4.600203 2.496446 1.476230 2.443988 22 C 6.771315 5.488710 3.549827 2.561734 3.646299 23 C 8.782558 7.163942 5.587720 4.721770 5.884459 24 C 8.965404 7.586205 5.646100 4.782164 5.799250 25 C 10.323065 9.011943 6.966456 6.150905 7.075706 26 C 11.419971 9.964750 8.046773 7.275816 8.294053 27 C 12.685632 11.292189 9.290714 8.538711 9.491545 28 C 12.955033 11.743578 9.582699 8.827753 9.633627 29 C 12.006279 10.954875 8.702293 7.933971 8.614157 30 C 10.665041 9.583714 7.363973 6.560196 7.279777 31 C 14.326947 13.152824 10.956709 10.222953 10.988243 32 H 1.081667 3.134381 4.451159 5.204754 4.713867 33 H 3.150418 1.079672 2.838067 3.303096 3.993132 34 H 4.246879 3.468942 3.777890 2.778674 2.178041 35 H 5.519506 6.323089 6.120912 5.444579 3.884079 36 H 5.859880 5.205642 2.914589 2.195748 2.679136 37 H 9.623430 7.893966 6.499188 5.671289 6.851480 38 H 11.383816 9.783719 8.055244 7.312594 8.436089 39 H 13.548634 12.070198 10.151886 9.423337 10.430111 40 H 12.405676 11.508103 9.184111 8.436645 8.981399 41 H 9.970179 9.053802 6.768483 5.957557 6.531015 42 H 3.752148 3.336302 1.087649 2.183421 2.839180 43 H 4.128293 2.786148 1.092520 2.158294 3.473404 16 17 18 19 20 16 C 0.000000 17 C 1.388378 0.000000 18 C 2.434974 1.397519 0.000000 19 C 2.807285 2.400104 1.385894 0.000000 20 C 2.398051 2.726389 2.372095 1.370549 0.000000 21 C 3.573509 4.718040 5.022958 4.309555 3.016615 22 C 4.547407 5.741232 6.168245 5.555819 4.328002 23 C 6.516958 7.746236 8.350881 7.885353 6.707517 24 C 6.623317 7.747786 8.125643 7.492371 6.352460 25 C 7.933798 8.976876 9.239666 8.540798 7.471659 26 C 9.080551 10.171031 10.523879 9.878468 8.787445 27 C 10.308027 11.339755 11.605512 10.914218 9.876592 28 C 10.522746 11.447497 11.548989 10.775642 9.827732 29 C 9.558661 10.408222 10.398193 9.569307 8.676810 30 C 8.225300 9.127108 9.183083 8.377415 7.421489 31 C 11.884626 12.764528 12.806707 12.011238 11.113272 32 H 4.685577 4.771491 4.956260 4.950035 4.795707 33 H 4.020376 5.119857 6.044564 6.009109 5.068020 34 H 1.083573 2.134972 3.403560 3.889460 3.398516 35 H 3.399782 2.139565 1.090789 2.178334 3.380378 36 H 3.965539 4.890864 4.887571 3.938612 2.708870 37 H 7.382538 8.620643 9.303242 8.904942 7.739617 38 H 9.139258 10.302076 10.786518 10.219736 9.079994 39 H 11.205478 12.267735 12.591442 11.933181 10.877123 40 H 9.959840 10.705787 10.559156 9.675853 8.882876 41 H 7.530132 8.352242 8.297406 7.434812 6.533046 42 H 4.052450 4.997943 5.079766 4.172309 2.931853 43 H 4.394259 5.618565 6.097177 5.465055 4.170032 21 22 23 24 25 21 C 0.000000 22 C 1.381284 0.000000 23 C 3.790059 2.423990 0.000000 24 C 3.523387 2.222249 1.406240 0.000000 25 C 4.800538 3.603112 2.552847 1.468921 0.000000 26 C 6.010265 4.722481 3.019914 2.504980 1.401849 27 C 7.211206 5.982158 4.403841 3.774524 2.421410 28 C 7.409515 6.328062 5.212007 4.260049 2.791345 29 C 6.474271 5.551332 4.966112 3.754813 2.421987 30 C 5.108386 4.167017 3.790486 2.475895 1.402671 31 C 8.789723 7.742461 6.616524 5.690025 4.221347 32 H 6.513874 7.739612 9.812012 9.944290 11.279537 33 H 4.623476 5.265271 6.629644 7.230352 8.679376 34 H 3.890693 4.637212 6.312841 6.646480 8.019258 35 H 6.068465 7.181028 9.323779 9.068493 10.128809 36 H 1.084803 2.090553 4.457799 3.863156 4.920209 37 H 4.839131 3.488685 1.082403 2.239086 2.936304 38 H 6.185226 4.831954 2.717953 2.743350 2.167661 39 H 8.144261 6.870752 5.061494 4.652768 3.406529 40 H 6.963140 6.198326 5.912112 4.625065 3.407727 41 H 4.486722 3.782879 4.063437 2.666957 2.150875 42 H 2.684119 3.850902 6.026930 5.842597 7.036213 43 H 2.809696 3.496361 5.181354 5.384025 6.704943 26 27 28 29 30 26 C 0.000000 27 C 1.386962 0.000000 28 C 2.410308 1.401682 0.000000 29 C 2.795764 2.432876 1.402594 0.000000 30 C 2.421231 2.794463 2.409431 1.385838 0.000000 31 C 3.716809 2.450124 1.430003 2.451005 3.716043 32 H 12.411607 13.658376 13.874070 12.877913 11.552477 33 H 9.519412 10.876979 11.445060 10.765316 9.393259 34 H 9.054228 10.335440 10.687078 9.834446 8.481657 35 H 11.418967 12.459568 12.345903 11.168983 10.002997 36 H 6.236546 7.311426 7.307160 6.227239 4.928961 37 H 2.886073 4.215707 5.255489 5.293559 4.305101 38 H 1.084963 2.132246 3.387229 3.880580 3.411506 39 H 2.150191 1.084842 2.159088 3.414515 3.879273 40 H 3.880731 3.414331 2.159741 1.084995 2.150201 41 H 3.400322 3.879057 3.396993 2.147622 1.084669 42 H 8.192792 9.350993 9.501244 8.529777 7.247179 43 H 7.656979 8.921680 9.330801 8.574106 7.251989 31 32 33 34 35 31 C 0.000000 32 H 15.230413 0.000000 33 H 12.866288 4.166773 0.000000 34 H 12.075424 4.975211 3.552211 0.000000 35 H 13.564162 5.524431 7.000550 4.268696 0.000000 36 H 8.624750 6.675086 5.403918 4.520248 5.880956 37 H 6.586909 10.670272 7.253964 7.071019 10.263620 38 H 4.580263 12.409944 9.233619 8.988369 11.713249 39 H 2.672033 14.542647 11.589759 11.167003 13.452642 40 H 2.672671 13.223305 11.405081 10.334610 11.267656 41 H 4.595589 10.808379 8.973071 7.899603 9.094476 42 H 10.825873 4.595941 3.830190 4.518091 6.114015 43 H 10.708691 5.157597 2.775295 4.433110 7.174855 36 37 38 39 40 36 H 0.000000 37 H 5.537662 0.000000 38 H 6.581461 2.229063 0.000000 39 H 8.308509 4.664376 2.457155 0.000000 40 H 6.561704 6.317331 4.965506 4.308172 0.000000 41 H 4.134316 4.787092 4.305133 4.963884 2.482947 42 H 2.682611 6.999564 8.325714 10.259845 8.905200 43 H 3.382943 6.003871 7.564039 9.714194 9.145407 41 42 43 41 H 0.000000 42 H 6.559890 0.000000 43 H 6.792715 1.784436 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3384644 0.0578797 0.0550019 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2814.9313175958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2814.8865836460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.009949 -0.003994 0.000735 Rot= 1.000000 -0.000008 -0.000036 -0.000375 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3214 1771. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2161. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2236 1653. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.59117385 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000470061 -0.000285612 -0.000252798 2 9 0.000085045 0.000104246 0.000221063 3 9 -0.000111483 0.000103305 0.000028231 4 8 -0.000124180 -0.000683325 0.000528211 5 1 0.000155827 0.000009300 0.000039710 6 7 0.000056493 -0.000620589 0.000178075 7 7 0.000121193 0.000765109 0.000245527 8 7 0.000002655 0.000108205 -0.000445035 9 7 0.000066039 0.000029808 -0.000084800 10 7 -0.000103270 0.001001310 -0.000304199 11 6 -0.000255679 -0.000407379 0.001052225 12 6 0.000000985 -0.000029990 -0.000813255 13 6 0.000247222 0.000041435 -0.000100294 14 6 0.000189184 0.000748232 -0.000466210 15 6 -0.000176557 -0.000459566 -0.000094296 16 6 -0.000021553 0.000202132 0.000028698 17 6 -0.000070893 -0.000390688 -0.000219342 18 6 0.000053346 0.000577686 -0.000002633 19 6 0.000128781 -0.000707129 0.000106986 20 6 -0.000300770 0.000684477 -0.000031278 21 6 -0.000060027 0.000009332 0.000179594 22 6 -0.000307594 0.000279552 0.000038711 23 6 -0.000460610 0.000131999 0.000008188 24 6 0.000383515 -0.000147269 -0.000137515 25 6 0.000054761 -0.000021189 0.000010548 26 6 -0.000074144 0.000051864 0.000159310 27 6 0.000036345 -0.000220893 0.000140365 28 6 -0.000150732 0.001310506 -0.000388229 29 6 0.000099279 -0.000191655 -0.000275353 30 6 -0.000081524 0.000265608 0.000074447 31 6 0.000224523 -0.002173866 0.000664507 32 1 -0.000028249 -0.000030790 0.000138200 33 1 0.000027066 0.000014085 -0.000084850 34 1 -0.000008252 0.000051538 -0.000156714 35 1 0.000028837 -0.000021981 0.000041231 36 1 -0.000013389 0.000019693 0.000009379 37 1 -0.000042054 0.000031732 -0.000011866 38 1 -0.000021127 0.000030716 0.000047569 39 1 0.000001265 -0.000001497 -0.000005098 40 1 0.000005565 0.000007701 -0.000024205 41 1 0.000004408 -0.000033137 0.000012590 42 1 -0.000009192 -0.000139255 0.000052412 43 1 -0.000021118 -0.000013757 -0.000107810 ------------------------------------------------------------------- Cartesian Forces: Max 0.002173866 RMS 0.000358881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002308290 RMS 0.000246353 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= -2.32D-05 DEPred=-7.50D-05 R= 3.10D-01 Trust test= 3.10D-01 RLast= 5.84D-02 DXMaxT set to 3.84D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00252 0.00873 0.01139 0.01161 0.01210 Eigenvalues --- 0.01303 0.01428 0.01575 0.01683 0.01709 Eigenvalues --- 0.01778 0.01793 0.01826 0.02012 0.02021 Eigenvalues --- 0.02062 0.02065 0.02106 0.02124 0.02129 Eigenvalues --- 0.02133 0.02166 0.02166 0.02181 0.02187 Eigenvalues --- 0.02197 0.02200 0.02241 0.02261 0.02266 Eigenvalues --- 0.02339 0.02441 0.02493 0.02517 0.02651 Eigenvalues --- 0.02992 0.04497 0.05489 0.06687 0.06851 Eigenvalues --- 0.07118 0.07851 0.09177 0.12024 0.12718 Eigenvalues --- 0.15430 0.15989 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16017 0.16037 Eigenvalues --- 0.16185 0.17187 0.18877 0.21282 0.22048 Eigenvalues --- 0.22114 0.22994 0.23405 0.23465 0.23621 Eigenvalues --- 0.23734 0.23989 0.24324 0.24875 0.24943 Eigenvalues --- 0.24965 0.24996 0.24998 0.25490 0.25803 Eigenvalues --- 0.26949 0.27426 0.27919 0.31082 0.33805 Eigenvalues --- 0.34353 0.34399 0.34890 0.35004 0.35224 Eigenvalues --- 0.35279 0.35307 0.35355 0.35378 0.35533 Eigenvalues --- 0.35731 0.35778 0.35873 0.35953 0.37162 Eigenvalues --- 0.40202 0.40985 0.41543 0.42307 0.42602 Eigenvalues --- 0.43365 0.43590 0.44278 0.45319 0.45432 Eigenvalues --- 0.45861 0.46517 0.46611 0.46677 0.47948 Eigenvalues --- 0.48416 0.49382 0.51034 0.51656 0.52169 Eigenvalues --- 0.53322 0.53880 0.54204 0.55719 0.56489 Eigenvalues --- 0.59615 0.64165 1.26126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.49228113D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67947 0.22966 0.09087 Iteration 1 RMS(Cart)= 0.00793169 RMS(Int)= 0.00006328 Iteration 2 RMS(Cart)= 0.00006885 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35708 0.00016 -0.00069 0.00160 0.00091 3.35799 R2 3.18155 0.00011 -0.00080 0.00156 0.00076 3.18232 R3 2.55287 -0.00025 0.00058 -0.00128 -0.00071 2.55216 R4 2.60020 -0.00000 -0.00021 0.00075 0.00054 2.60074 R5 1.82767 -0.00016 -0.00047 0.00084 0.00037 1.82804 R6 2.66335 0.00062 -0.00041 0.00142 0.00102 2.66436 R7 2.56857 0.00016 0.00016 -0.00024 -0.00007 2.56850 R8 2.49672 -0.00087 -0.00001 -0.00045 -0.00046 2.49626 R9 2.55430 -0.00045 -0.00040 0.00058 0.00018 2.55447 R10 2.49528 -0.00015 -0.00003 -0.00004 -0.00006 2.49522 R11 2.54323 0.00040 -0.00014 0.00055 0.00040 2.54363 R12 2.71979 -0.00024 0.00026 -0.00076 -0.00050 2.71930 R13 2.53794 -0.00019 0.00014 -0.00039 -0.00025 2.53769 R14 2.52647 -0.00004 0.00026 -0.00073 -0.00048 2.52599 R15 2.19759 0.00007 0.00010 -0.00018 -0.00008 2.19750 R16 2.04406 -0.00014 -0.00015 0.00018 0.00002 2.04408 R17 2.04029 -0.00006 -0.00016 0.00026 0.00010 2.04038 R18 2.92842 0.00008 0.00000 0.00012 0.00013 2.92855 R19 2.05536 -0.00013 -0.00019 0.00026 0.00007 2.05543 R20 2.06456 -0.00007 -0.00016 0.00022 0.00006 2.06462 R21 2.94955 0.00033 0.00145 -0.00235 -0.00090 2.94865 R22 2.78967 -0.00009 -0.00059 0.00122 0.00063 2.79030 R23 2.64031 0.00008 -0.00003 0.00013 0.00009 2.64040 R24 2.63611 0.00041 0.00025 0.00009 0.00034 2.63645 R25 2.62365 0.00000 -0.00013 0.00027 0.00013 2.62379 R26 2.04766 -0.00005 -0.00014 0.00026 0.00012 2.04778 R27 2.64093 0.00019 0.00004 0.00003 0.00007 2.64100 R28 2.61896 -0.00031 0.00057 -0.00130 -0.00073 2.61823 R29 2.06129 -0.00005 0.00000 -0.00005 -0.00004 2.06125 R30 2.58996 -0.00045 0.00038 -0.00107 -0.00069 2.58927 R31 2.61025 -0.00033 0.00017 -0.00086 -0.00069 2.60956 R32 2.04998 0.00002 -0.00001 -0.00007 -0.00008 2.04991 R33 2.65741 -0.00007 0.00024 -0.00038 -0.00014 2.65727 R34 2.04544 -0.00003 -0.00001 -0.00003 -0.00003 2.04541 R35 2.77586 0.00011 0.00006 -0.00002 0.00005 2.77590 R36 2.64911 0.00012 0.00014 -0.00018 -0.00005 2.64906 R37 2.65066 0.00012 -0.00004 0.00024 0.00020 2.65086 R38 2.62098 -0.00015 0.00009 -0.00034 -0.00025 2.62073 R39 2.05028 -0.00004 -0.00020 0.00035 0.00015 2.05043 R40 2.64880 0.00004 0.00000 0.00007 0.00007 2.64887 R41 2.05005 -0.00000 -0.00012 0.00025 0.00012 2.05017 R42 2.65052 0.00012 0.00009 -0.00007 0.00002 2.65054 R43 2.70231 -0.00010 -0.00011 0.00010 -0.00000 2.70231 R44 2.61885 -0.00014 0.00003 -0.00023 -0.00020 2.61866 R45 2.05034 0.00000 -0.00013 0.00027 0.00014 2.05048 R46 2.04973 -0.00003 -0.00007 0.00011 0.00003 2.04976 A1 1.55162 -0.00022 0.00014 -0.00072 -0.00058 1.55104 A2 1.90412 0.00003 0.00115 -0.00219 -0.00103 1.90308 A3 1.78848 -0.00052 -0.00118 0.00171 0.00053 1.78901 A4 1.78656 -0.00083 -0.00134 0.00165 0.00030 1.78686 A5 1.91615 0.00041 0.00082 -0.00106 -0.00024 1.91591 A6 2.11201 -0.00041 0.00003 -0.00072 -0.00069 2.11132 A7 2.24748 -0.00001 -0.00080 0.00176 0.00096 2.24843 A8 1.95537 -0.00016 -0.00015 -0.00014 -0.00029 1.95508 A9 2.00893 0.00084 0.00150 -0.00192 -0.00042 2.00852 A10 2.15185 -0.00038 -0.00071 0.00098 0.00027 2.15212 A11 2.12236 -0.00046 -0.00079 0.00092 0.00013 2.12249 A12 1.92455 0.00009 0.00020 -0.00038 -0.00018 1.92438 A13 2.22008 -0.00011 -0.00004 -0.00009 -0.00012 2.21995 A14 2.13855 0.00003 -0.00017 0.00047 0.00030 2.13885 A15 1.92960 -0.00007 0.00003 -0.00029 -0.00026 1.92934 A16 1.88039 0.00007 0.00008 0.00018 0.00025 1.88064 A17 1.91698 -0.00004 -0.00029 0.00033 0.00004 1.91702 A18 1.92935 0.00005 0.00067 -0.00126 -0.00059 1.92875 A19 1.89020 0.00001 -0.00009 0.00022 0.00013 1.89033 A20 1.91753 -0.00001 -0.00040 0.00083 0.00043 1.91796 A21 1.82917 -0.00023 -0.00042 0.00026 -0.00016 1.82901 A22 1.95552 0.00029 0.00063 -0.00049 0.00013 1.95565 A23 1.96348 -0.00022 0.00032 -0.00299 -0.00267 1.96081 A24 1.90625 0.00023 0.00025 0.00058 0.00083 1.90708 A25 1.94011 0.00013 -0.00066 0.00143 0.00077 1.94088 A26 1.86984 -0.00017 -0.00013 0.00129 0.00115 1.87099 A27 2.08447 0.00034 -0.00075 0.00135 0.00060 2.08508 A28 2.12819 -0.00012 0.00106 -0.00144 -0.00038 2.12781 A29 2.06605 -0.00021 -0.00020 -0.00014 -0.00034 2.06571 A30 2.07114 0.00010 0.00021 -0.00019 0.00002 2.07116 A31 2.13439 0.00008 -0.00030 0.00070 0.00041 2.13479 A32 2.07606 -0.00019 0.00021 -0.00081 -0.00059 2.07547 A33 2.06541 -0.00002 -0.00017 0.00021 0.00004 2.06545 A34 2.09009 0.00005 0.00042 -0.00084 -0.00042 2.08968 A35 2.12689 -0.00003 -0.00030 0.00072 0.00042 2.12731 A36 2.07953 -0.00017 0.00071 -0.00161 -0.00091 2.07862 A37 2.06080 0.00009 -0.00051 0.00114 0.00064 2.06144 A38 2.14200 0.00008 -0.00020 0.00047 0.00028 2.14228 A39 2.07273 0.00037 -0.00104 0.00223 0.00119 2.07392 A40 2.04684 0.00017 0.00027 -0.00009 0.00019 2.04703 A41 2.08914 -0.00011 -0.00091 0.00099 0.00009 2.08922 A42 2.14624 -0.00006 0.00057 -0.00084 -0.00027 2.14596 A43 2.22302 -0.00065 0.00009 -0.00206 -0.00197 2.22105 A44 2.04596 0.00033 0.00002 0.00106 0.00107 2.04704 A45 2.01419 0.00031 -0.00011 0.00100 0.00089 2.01508 A46 1.96814 0.00023 0.00012 0.00031 0.00043 1.96858 A47 2.19559 -0.00045 -0.00001 -0.00101 -0.00102 2.19457 A48 2.11798 0.00021 -0.00013 0.00065 0.00052 2.11850 A49 1.95134 0.00008 0.00019 -0.00017 0.00002 1.95135 A50 2.10174 -0.00002 -0.00048 0.00096 0.00048 2.10223 A51 2.22993 -0.00006 0.00030 -0.00074 -0.00044 2.22950 A52 1.99821 0.00008 -0.00032 0.00078 0.00046 1.99867 A53 2.09965 -0.00003 0.00027 -0.00058 -0.00031 2.09934 A54 2.18526 -0.00005 0.00004 -0.00022 -0.00018 2.18509 A55 2.12062 -0.00000 -0.00024 0.00044 0.00020 2.12082 A56 2.07889 0.00001 0.00005 -0.00009 -0.00004 2.07885 A57 2.08367 -0.00001 0.00019 -0.00035 -0.00016 2.08351 A58 2.10335 0.00007 -0.00008 0.00023 0.00015 2.10350 A59 2.10792 0.00001 0.00021 -0.00032 -0.00011 2.10780 A60 2.07185 -0.00008 -0.00013 0.00008 -0.00004 2.07181 A61 2.08762 -0.00007 -0.00024 0.00036 0.00012 2.08774 A62 2.10137 0.00003 -0.00012 0.00025 0.00013 2.10150 A63 2.09419 0.00004 0.00036 -0.00061 -0.00025 2.09394 A64 2.10055 0.00003 0.00040 -0.00072 -0.00032 2.10022 A65 2.09125 -0.00052 -0.00032 -0.00004 -0.00036 2.09089 A66 2.09139 0.00049 -0.00008 0.00077 0.00068 2.09207 A67 2.08662 0.00004 -0.00027 0.00057 0.00030 2.08692 A68 2.09371 0.00001 0.00037 -0.00069 -0.00031 2.09339 A69 2.10285 -0.00005 -0.00011 0.00012 0.00001 2.10287 A70 2.10456 -0.00006 -0.00001 -0.00009 -0.00009 2.10446 A71 2.07960 0.00001 0.00032 -0.00061 -0.00029 2.07930 A72 2.09903 0.00005 -0.00032 0.00070 0.00038 2.09941 A73 3.11562 0.00231 0.01255 0.01814 0.03068 3.14630 A74 3.14046 0.00007 0.00076 -0.00085 -0.00009 3.14037 D1 -0.01233 0.00021 0.00081 0.00519 0.00600 -0.00633 D2 3.07128 0.00015 0.00044 0.00419 0.00463 3.07591 D3 0.00657 -0.00024 -0.00103 -0.00530 -0.00632 0.00024 D4 3.12962 -0.00007 0.00012 -0.00240 -0.00227 3.12735 D5 -2.88542 -0.00015 -0.00276 0.00462 0.00187 -2.88356 D6 -0.82039 0.00014 -0.00238 0.00521 0.00283 -0.81756 D7 1.28760 -0.00004 -0.00187 0.00438 0.00251 1.29012 D8 0.00247 0.00006 -0.00019 0.00210 0.00192 0.00439 D9 3.13534 0.00001 0.00034 -0.00066 -0.00032 3.13502 D10 -0.01000 -0.00004 0.00012 -0.00133 -0.00121 -0.01121 D11 3.13038 -0.00001 0.00082 -0.00188 -0.00107 3.12931 D12 -0.01182 0.00002 -0.00009 0.00098 0.00089 -0.01092 D13 -3.03273 0.00001 -0.00043 0.00105 0.00062 -3.03211 D14 0.00578 -0.00005 0.00017 -0.00194 -0.00177 0.00402 D15 -3.12725 -0.00000 -0.00034 0.00077 0.00043 -3.12682 D16 0.01444 0.00002 -0.00001 0.00023 0.00023 0.01466 D17 -3.12600 -0.00001 -0.00067 0.00076 0.00009 -3.12591 D18 3.02330 0.00000 0.00046 -0.00008 0.00037 3.02367 D19 -0.11714 -0.00003 -0.00020 0.00044 0.00024 -0.11690 D20 1.75587 0.00008 0.00122 -0.00150 -0.00028 1.75560 D21 -0.35413 0.00002 0.00034 0.00010 0.00044 -0.35368 D22 -2.44239 0.00002 0.00094 -0.00119 -0.00025 -2.44263 D23 -1.23991 0.00004 0.00067 -0.00116 -0.00049 -1.24039 D24 2.93328 -0.00002 -0.00021 0.00044 0.00023 2.93351 D25 0.84502 -0.00002 0.00039 -0.00085 -0.00046 0.84456 D26 0.01477 -0.00012 -0.00034 -0.00355 -0.00389 0.01088 D27 -3.07175 -0.00003 0.00001 -0.00254 -0.00253 -3.07429 D28 -0.00987 -0.00007 -0.00046 -0.00055 -0.00102 -0.01089 D29 -3.13938 0.00001 0.00034 0.00022 0.00056 -3.13882 D30 1.20337 0.00018 0.00051 0.00482 0.00533 1.20870 D31 -0.89477 -0.00015 -0.00013 0.00496 0.00484 -0.88993 D32 -2.95428 -0.00016 0.00027 0.00217 0.00244 -2.95185 D33 -2.99919 0.00025 0.00104 0.00406 0.00510 -2.99409 D34 1.18586 -0.00008 0.00041 0.00420 0.00461 1.19047 D35 -0.87366 -0.00009 0.00081 0.00140 0.00221 -0.87145 D36 -0.89764 0.00027 0.00090 0.00445 0.00535 -0.89229 D37 -2.99578 -0.00006 0.00027 0.00459 0.00486 -2.99092 D38 1.22789 -0.00007 0.00067 0.00179 0.00246 1.23035 D39 -0.06918 -0.00024 0.00104 -0.01026 -0.00922 -0.07839 D40 -3.10754 -0.00028 -0.00033 -0.00756 -0.00789 -3.11543 D41 1.94954 -0.00021 0.00105 -0.00987 -0.00882 1.94071 D42 -1.08882 -0.00026 -0.00033 -0.00718 -0.00750 -1.09632 D43 -2.23055 -0.00003 0.00032 -0.00708 -0.00676 -2.23731 D44 1.01427 -0.00007 -0.00105 -0.00438 -0.00543 1.00884 D45 0.13791 -0.00018 -0.00093 0.00025 -0.00068 0.13723 D46 -3.00898 -0.00017 -0.00099 0.00027 -0.00072 -3.00970 D47 -1.90737 0.00017 -0.00017 0.00091 0.00074 -1.90663 D48 1.22893 0.00018 -0.00023 0.00093 0.00070 1.22963 D49 2.29440 -0.00008 -0.00002 -0.00140 -0.00142 2.29298 D50 -0.85249 -0.00007 -0.00008 -0.00138 -0.00146 -0.85395 D51 -3.06760 0.00001 -0.00154 0.00322 0.00167 -3.06593 D52 0.01258 -0.00004 0.00096 -0.00232 -0.00136 0.01122 D53 -0.02557 0.00006 -0.00015 0.00054 0.00039 -0.02518 D54 3.05462 0.00000 0.00236 -0.00501 -0.00265 3.05197 D55 0.01777 -0.00005 0.00302 -0.00564 -0.00262 0.01515 D56 3.11168 -0.00001 0.00162 -0.00409 -0.00248 3.10920 D57 -3.02164 -0.00012 0.00169 -0.00305 -0.00137 -3.02301 D58 0.07227 -0.00008 0.00028 -0.00151 -0.00122 0.07105 D59 3.13482 0.00002 0.00079 -0.00135 -0.00056 3.13426 D60 -0.04966 -0.00000 -0.00030 0.00109 0.00079 -0.04887 D61 0.05255 0.00006 -0.00162 0.00395 0.00233 0.05489 D62 -3.13193 0.00004 -0.00270 0.00639 0.00369 -3.12824 D63 -3.10386 -0.00006 -0.00043 0.00056 0.00013 -3.10372 D64 0.08080 -0.00002 -0.00050 0.00049 -0.00002 0.08078 D65 0.08121 -0.00003 0.00069 -0.00194 -0.00125 0.07997 D66 -3.01732 0.00000 0.00061 -0.00201 -0.00140 -3.01871 D67 -0.03515 0.00001 -0.00057 0.00102 0.00045 -0.03470 D68 3.06128 -0.00003 -0.00050 0.00111 0.00062 3.06190 D69 3.05154 0.00009 -0.00132 0.00225 0.00093 3.05247 D70 -0.04127 0.00004 0.00008 0.00071 0.00079 -0.04048 D71 0.07049 0.00000 0.00130 -0.00278 -0.00148 0.06900 D72 -3.13372 -0.00007 0.00091 -0.00388 -0.00297 -3.13669 D73 -3.06589 -0.00001 0.00135 -0.00280 -0.00145 -3.06734 D74 0.01309 -0.00008 0.00097 -0.00390 -0.00293 0.01016 D75 0.00029 0.00023 0.00110 0.00461 0.00570 0.00599 D76 3.12911 0.00015 0.00025 0.00379 0.00404 3.13315 D77 -3.12109 0.00004 -0.00015 0.00142 0.00128 -3.11981 D78 0.00774 -0.00004 -0.00099 0.00060 -0.00039 0.00735 D79 -2.97457 -0.00006 -0.00014 -0.00156 -0.00171 -2.97628 D80 0.16408 -0.00005 -0.00009 -0.00139 -0.00148 0.16260 D81 0.18048 0.00003 0.00076 -0.00071 0.00004 0.18052 D82 -2.96406 0.00004 0.00081 -0.00054 0.00027 -2.96379 D83 -3.13980 0.00000 -0.00011 0.00031 0.00020 -3.13961 D84 0.01478 0.00000 -0.00028 0.00064 0.00037 0.01514 D85 0.00474 -0.00001 -0.00016 0.00013 -0.00003 0.00471 D86 -3.12387 -0.00001 -0.00033 0.00047 0.00014 -3.12373 D87 3.13984 -0.00001 0.00008 -0.00031 -0.00022 3.13962 D88 0.00087 -0.00001 0.00027 -0.00070 -0.00042 0.00045 D89 -0.00463 0.00000 0.00014 -0.00014 -0.00000 -0.00464 D90 3.13959 0.00000 0.00033 -0.00053 -0.00020 3.13939 D91 -0.00165 0.00001 0.00008 -0.00001 0.00007 -0.00158 D92 -3.13883 -0.00000 -0.00001 0.00001 0.00000 -3.13883 D93 3.12722 0.00001 0.00025 -0.00035 -0.00009 3.12712 D94 -0.00996 -0.00000 0.00016 -0.00033 -0.00016 -0.01012 D95 -0.00160 -0.00000 0.00003 -0.00011 -0.00008 -0.00168 D96 -3.14129 -0.00001 -0.00006 -0.00009 -0.00014 -3.14143 D97 3.13560 0.00000 0.00011 -0.00013 -0.00002 3.13559 D98 -0.00409 -0.00000 0.00003 -0.00010 -0.00008 -0.00416 D99 0.00170 0.00000 -0.00005 0.00010 0.00006 0.00176 D100 3.14145 -0.00000 -0.00011 0.00017 0.00006 3.14151 D101 3.14139 0.00001 0.00003 0.00008 0.00011 3.14150 D102 -0.00205 0.00001 -0.00003 0.00015 0.00012 -0.00193 D103 0.00144 -0.00000 -0.00003 0.00002 -0.00001 0.00143 D104 3.14038 -0.00000 -0.00022 0.00041 0.00019 3.14056 D105 -3.13830 0.00000 0.00003 -0.00005 -0.00002 -3.13832 D106 0.00064 0.00000 -0.00016 0.00034 0.00018 0.00082 Item Value Threshold Converged? Maximum Force 0.002308 0.000002 NO RMS Force 0.000246 0.000001 NO Maximum Displacement 0.045978 0.000006 NO RMS Displacement 0.007930 0.000004 NO Predicted change in Energy=-4.746151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178002 5.335520 7.760005 2 9 0 -0.091944 7.417009 1.266613 3 9 0 2.975933 10.131517 4.857509 4 8 0 2.671601 5.906066 5.075126 5 1 0 1.721870 5.732201 5.015405 6 7 0 4.854733 6.189802 1.565518 7 7 0 4.826955 8.202935 2.594531 8 7 0 4.675679 7.206186 3.495024 9 7 0 1.863367 7.717471 8.778361 10 7 0 -0.057530 9.153662 15.987460 11 6 0 4.932824 7.542332 1.456161 12 6 0 4.683854 6.017275 2.863972 13 6 0 4.388517 7.492819 4.875629 14 6 0 2.879439 7.297413 5.169120 15 6 0 2.043337 8.087168 4.114637 16 6 0 1.290951 7.385869 3.168923 17 6 0 0.626329 8.102064 2.182448 18 6 0 0.643519 9.499042 2.146038 19 6 0 1.420727 10.187415 3.063494 20 6 0 2.116786 9.476081 4.005253 21 6 0 2.520601 7.830087 6.498682 22 6 0 2.175676 7.107250 7.623614 23 6 0 1.764485 5.493431 9.384800 24 6 0 1.640548 6.841949 9.763537 25 6 0 1.280960 7.314404 11.107145 26 6 0 1.232979 6.440949 12.202538 27 6 0 0.888617 6.908769 13.461845 28 6 0 0.588482 8.266566 13.638277 29 6 0 0.637181 9.150032 12.549967 30 6 0 0.982370 8.671968 11.295951 31 6 0 0.233122 8.753150 14.935141 32 1 0 5.081102 8.054589 0.515077 33 1 0 4.563004 5.080821 3.387666 34 1 0 1.255971 6.303087 3.143843 35 1 0 0.007482 10.002027 1.416495 36 1 0 2.529031 8.907848 6.621450 37 1 0 1.613606 4.615888 10.000194 38 1 0 1.475695 5.389905 12.085428 39 1 0 0.854555 6.231628 14.308804 40 1 0 0.403551 10.199853 12.693734 41 1 0 1.022713 9.344736 10.446068 42 1 0 4.684331 8.521439 5.069273 43 1 0 4.953989 6.815777 5.520241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.186751 0.000000 3 F 5.662399 5.447473 0.000000 4 O 2.788860 4.942155 4.241982 0.000000 5 H 2.810381 4.492431 4.577291 0.967359 0.000000 6 N 6.801937 5.105389 5.468475 4.142936 4.682515 7 N 6.474653 5.155251 3.502397 4.009303 4.648301 8 N 5.284680 5.266924 3.647337 2.864152 3.634443 9 N 2.609547 7.767875 4.736930 4.200997 4.256895 10 N 9.341671 14.822971 11.577301 11.707863 11.630075 11 C 7.224785 5.029904 4.701326 4.570274 5.123965 12 C 5.542132 5.226764 4.880387 2.991778 3.671959 13 C 4.226102 5.753718 2.993067 2.346356 3.198487 14 C 3.324714 4.906422 2.852816 1.409921 1.952814 15 C 4.569291 3.622123 2.366635 2.464642 2.541770 16 C 5.105764 2.352053 3.637180 2.780219 2.515910 17 C 6.416432 1.350545 4.098204 4.168108 3.852545 18 C 7.155849 2.376796 3.632114 5.059856 4.856459 19 C 6.794966 3.632094 2.374928 4.892984 4.873353 20 C 5.589827 4.076569 1.376253 3.767951 3.897820 21 C 2.816234 5.862642 2.863103 2.398159 2.690577 22 C 1.776974 6.756442 4.175876 2.860695 2.983195 23 C 1.684010 8.547013 6.593619 4.423394 4.376121 24 C 2.563655 8.690796 6.055875 4.890822 4.876772 25 C 3.990490 9.936370 7.061657 6.348429 6.309283 26 C 4.674520 11.059049 8.402835 7.290798 7.238523 27 C 6.053809 12.245141 9.422186 8.632583 8.568603 28 C 6.758083 12.419452 9.288694 9.123535 9.058779 29 C 6.314140 11.438928 8.099814 8.398537 8.344324 30 C 5.006429 10.164482 6.896239 7.014440 6.973833 31 C 8.182012 13.737525 10.534779 10.548552 10.475861 32 H 8.265005 5.266092 5.253768 5.587119 6.077078 33 H 4.987029 5.623627 5.494430 2.665700 3.338544 34 H 4.805755 2.565480 4.533410 2.427239 2.011397 35 H 8.168694 2.591268 4.546322 6.104097 5.841462 36 H 3.765774 6.145437 2.192847 3.379665 3.649057 37 H 2.419682 9.329020 7.663244 5.200020 5.109403 38 H 4.382405 11.118156 8.773620 7.130284 7.082584 39 H 6.741016 13.130108 10.442048 9.416393 9.347135 40 H 7.152069 11.771526 8.247923 9.034591 8.980791 41 H 4.962201 9.445686 5.972109 6.587131 6.559826 42 H 4.865368 6.204257 2.357079 3.300196 4.069266 43 H 3.861839 6.626935 3.917404 2.496997 3.446097 6 7 8 9 10 6 N 0.000000 7 N 2.261049 0.000000 8 N 2.188170 1.351769 0.000000 9 N 7.956579 6.874466 6.007010 0.000000 10 N 15.521185 14.287498 13.500255 7.597604 0.000000 11 C 1.359190 1.320413 2.082325 7.941464 15.448581 12 C 1.320964 2.206849 1.346031 6.769476 14.301873 13 C 3.587763 2.428970 1.438989 4.653834 12.082985 14 C 4.256118 3.352804 2.457112 3.772992 11.362566 15 C 4.242871 3.173744 2.844165 4.681815 12.104337 16 C 4.086811 3.674349 3.405144 5.648311 13.009934 17 C 4.681533 4.221995 4.350021 6.721923 13.861885 18 C 5.387243 4.402518 4.830658 6.974936 13.863466 19 C 5.478799 3.969947 4.434936 6.241495 13.049244 20 C 4.924256 3.309993 3.458424 5.093083 12.182154 21 C 5.698668 4.549800 3.749077 2.375200 9.921467 22 C 6.687270 5.789773 4.827531 1.342888 8.895444 23 C 8.436571 7.926404 6.789554 2.307358 7.766090 24 C 8.829711 7.962419 6.974163 1.336697 6.853080 25 C 10.250816 9.264349 8.335479 2.434111 5.384412 26 C 11.239500 10.408412 9.394603 3.708353 4.832169 27 C 12.560636 11.631160 10.666200 4.851717 3.509056 28 C 12.971713 11.829329 10.987045 5.054267 2.592862 29 C 12.132964 10.842597 10.103465 4.216726 3.506992 30 C 10.762791 9.524470 8.754628 2.832928 4.829459 31 C 14.376260 13.179404 12.369547 6.452617 1.162868 32 H 2.152232 2.100173 3.124778 8.874082 16.340383 33 H 2.152943 3.232077 2.131055 6.580240 14.024698 34 H 3.931289 4.082045 3.554338 5.840994 13.221556 35 H 6.168558 5.277482 5.824866 7.928466 14.595785 36 H 6.193473 4.689716 4.156717 2.551935 9.719715 37 H 9.172015 8.833819 7.642197 3.342914 7.696196 38 H 11.078187 10.450895 9.345257 4.062578 5.634048 39 H 13.356441 12.525582 11.510369 5.814743 3.491141 40 H 12.638461 11.204823 10.574941 4.860393 3.486509 41 H 10.173601 8.799011 8.138463 2.477082 5.648934 42 H 4.212110 2.499227 2.051397 4.728799 11.920224 43 H 4.005188 3.240390 2.081197 4.580430 11.838230 11 12 13 14 15 11 C 0.000000 12 C 2.090387 0.000000 13 C 3.462872 2.512213 0.000000 14 C 4.249993 3.195055 1.549722 0.000000 15 C 3.964022 3.580635 2.536184 1.560358 0.000000 16 C 4.027564 3.671217 3.538247 2.555759 1.397240 17 C 4.403032 4.612410 4.666739 3.826771 2.396139 18 C 4.764743 5.381675 5.049811 4.357239 2.797902 19 C 4.681326 5.298856 4.399142 3.861815 2.429728 20 C 4.262315 4.455974 3.138733 2.585116 1.395148 21 C 5.597200 4.601855 2.497431 1.476564 2.444902 22 C 6.769685 5.489371 3.549190 2.560465 3.645638 23 C 8.780643 7.163681 5.587103 4.719049 5.880464 24 C 8.963376 7.585894 5.645052 4.780268 5.798524 25 C 10.321315 9.011777 6.965668 6.149436 7.076267 26 C 11.418692 9.964781 8.046580 7.274155 8.293423 27 C 12.684378 11.292187 9.290507 8.537195 9.491697 28 C 12.953832 11.743808 9.582429 8.826911 9.635793 29 C 12.004573 10.954827 8.701399 7.933273 8.617526 30 C 10.663190 9.583666 7.362932 6.559445 7.282782 31 C 14.326066 13.153218 10.956711 10.222393 10.991075 32 H 1.081680 3.134607 4.450805 5.203917 4.710192 33 H 3.150637 1.079725 2.839403 3.304732 3.989402 34 H 4.231223 3.451145 3.771921 2.779583 2.178378 35 H 5.505512 6.312043 6.120064 5.444746 3.884759 36 H 5.858589 5.207429 2.916828 2.196713 2.682075 37 H 9.621943 7.894047 6.499080 5.668526 6.846477 38 H 11.382706 9.783718 8.055308 7.310567 8.433918 39 H 13.547718 12.070363 10.152059 9.421777 10.429635 40 H 12.404022 11.508221 9.183177 8.436467 8.986281 41 H 9.967751 9.053404 6.766685 5.956940 6.535302 42 H 3.751664 3.336794 1.087687 2.183082 2.841615 43 H 4.128569 2.786816 1.092552 2.158475 3.473335 16 17 18 19 20 16 C 0.000000 17 C 1.388449 0.000000 18 C 2.435357 1.397558 0.000000 19 C 2.806532 2.399167 1.385509 0.000000 20 C 2.398007 2.726170 2.372281 1.370183 0.000000 21 C 3.577243 4.721452 5.025371 4.308972 3.014889 22 C 4.550235 5.744250 6.170252 5.554463 4.325201 23 C 6.514804 7.744303 8.348721 7.881025 6.702622 24 C 6.626235 7.751737 8.128991 7.492065 6.350062 25 C 7.938550 8.983271 9.245561 8.542484 7.470497 26 C 9.083085 10.174946 10.527705 9.878936 8.785706 27 C 10.311825 11.345375 11.611075 10.915968 9.875557 28 C 10.529789 11.457072 11.558268 10.779996 9.828214 29 C 9.567846 10.420355 10.409783 9.575138 8.678000 30 C 8.233945 9.138243 9.193463 8.382247 7.422114 31 C 11.892533 12.775355 12.817407 12.016801 11.114552 32 H 4.674968 4.756825 4.943543 4.943857 4.794699 33 H 4.008419 5.106649 6.035285 6.004689 5.067910 34 H 1.083637 2.134724 3.403651 3.888651 3.398665 35 H 3.400379 2.139980 1.090766 2.178126 3.380450 36 H 3.971046 4.896356 4.892236 3.940137 2.708750 37 H 7.378561 8.616571 9.299141 8.899265 7.733951 38 H 9.139041 10.302729 10.787446 10.218337 9.077283 39 H 11.208018 12.271884 12.595769 11.934228 10.875793 40 H 9.971359 10.720889 10.573674 9.683817 8.885309 41 H 7.540952 8.365929 8.310120 7.441164 6.534397 42 H 4.051652 4.997701 5.082241 4.177289 2.938669 43 H 4.389937 5.614627 6.096335 5.466945 4.173983 21 22 23 24 25 21 C 0.000000 22 C 1.380919 0.000000 23 C 3.789637 2.423895 0.000000 24 C 3.522809 2.221715 1.406166 0.000000 25 C 4.800059 3.602557 2.552687 1.468945 0.000000 26 C 6.010128 4.722201 3.019923 2.505123 1.401825 27 C 7.210952 5.981710 4.403705 3.774566 2.421381 28 C 7.409278 6.327667 5.212037 4.260280 2.791553 29 C 6.473606 5.550575 4.965866 3.754755 2.421924 30 C 5.107710 4.166339 3.790422 2.475977 1.402777 31 C 8.789678 7.742153 6.616429 5.690257 4.221553 32 H 6.512303 7.737586 9.809763 9.941927 11.277449 33 H 4.626910 5.267732 6.630805 7.231462 8.680499 34 H 3.896917 4.643370 6.313768 6.652715 8.027301 35 H 6.071385 7.183948 9.322466 9.073373 10.136752 36 H 1.084764 2.090776 4.458573 3.863942 4.921199 37 H 4.838833 3.488688 1.082385 2.238768 2.935640 38 H 6.185309 4.831877 2.717998 2.743499 2.167639 39 H 8.144249 6.870505 5.061495 4.652927 3.406589 40 H 6.962496 6.197639 5.911987 4.625120 3.407774 41 H 4.485497 3.781787 4.063135 2.666741 2.150804 42 H 2.683823 3.849407 6.026451 5.841354 7.035322 43 H 2.812036 3.496877 5.182311 5.383784 6.704719 26 27 28 29 30 26 C 0.000000 27 C 1.386829 0.000000 28 C 2.410311 1.401722 0.000000 29 C 2.795499 2.432694 1.402605 0.000000 30 C 2.421188 2.794416 2.409562 1.385734 0.000000 31 C 3.716599 2.449902 1.430000 2.451496 3.716405 32 H 12.410021 13.656816 13.872524 12.875830 11.550238 33 H 9.520556 10.878032 11.446432 10.766537 9.394586 34 H 9.059773 10.342290 10.697380 9.846988 8.493722 35 H 11.424615 12.467361 12.358047 11.183766 10.016142 36 H 6.238099 7.312884 7.308408 6.227765 4.929377 37 H 2.885488 4.214966 5.254900 5.292751 4.304560 38 H 1.085043 2.132165 3.387280 3.880394 3.411537 39 H 2.150204 1.084906 2.159022 3.414358 3.879289 40 H 3.880539 3.414165 2.159620 1.085070 2.150176 41 H 3.400202 3.879024 3.397234 2.147775 1.084686 42 H 8.192908 9.351118 9.500987 8.528501 7.245598 43 H 7.657643 8.922161 9.330859 8.573250 7.251070 31 32 33 34 35 31 C 0.000000 32 H 15.229219 0.000000 33 H 12.867713 4.166952 0.000000 34 H 12.086511 4.960826 3.534098 0.000000 35 H 13.578085 5.508782 6.989746 4.269029 0.000000 36 H 8.626273 6.672998 5.407452 4.527606 5.886169 37 H 6.586074 10.668441 7.255387 7.069943 10.260117 38 H 4.579986 12.408566 9.234613 8.990780 11.715521 39 H 2.671433 14.541451 11.590867 11.172404 13.459014 40 H 2.673182 13.221244 11.406508 10.349484 11.285925 41 H 4.596216 10.805535 8.974167 7.913819 9.110209 42 H 10.826001 4.595223 3.831498 4.514646 6.116195 43 H 10.708890 5.157759 2.776836 4.425546 7.173621 36 37 38 39 40 36 H 0.000000 37 H 5.538487 0.000000 38 H 6.583350 2.228525 0.000000 39 H 8.310321 4.663786 2.457176 0.000000 40 H 6.561979 6.316649 4.965393 4.307977 0.000000 41 H 4.133711 4.786435 4.305041 4.963915 2.483261 42 H 2.684006 6.999762 8.326361 10.260573 8.903625 43 H 3.386716 6.005634 7.565270 9.715216 9.144257 41 42 43 41 H 0.000000 42 H 6.557072 0.000000 43 H 6.790753 1.784761 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3392776 0.0578700 0.0550074 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4167980085 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.3720475210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.010797 -0.006399 0.004618 Rot= 1.000000 0.000159 -0.000009 -0.000394 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2403 1950. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3186 975. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59121451 A.U. after 10 cycles NFock= 10 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 -0.000123215 -0.000187830 0.000142912 2 9 -0.000081804 -0.000101686 0.000048125 3 9 -0.000024058 -0.000012717 -0.000193718 4 8 -0.000225218 -0.000444532 0.000055796 5 1 0.000277261 -0.000003865 -0.000064835 6 7 -0.000155612 -0.000718747 -0.000153656 7 7 -0.000082949 0.000807502 0.000295732 8 7 0.000179587 0.000143139 -0.000774724 9 7 -0.000094753 0.000112261 -0.000229651 10 7 0.000021712 -0.000107500 0.000204887 11 6 0.000033702 -0.000469767 0.001233199 12 6 0.000028085 0.000100099 -0.000534536 13 6 0.000009523 0.000108827 -0.000009964 14 6 -0.000057691 0.000450556 -0.000012939 15 6 -0.000104784 -0.000146309 -0.000156532 16 6 0.000092486 0.000154575 -0.000076101 17 6 0.000053753 -0.000222332 -0.000201707 18 6 0.000023373 0.000333446 0.000008024 19 6 0.000131819 -0.000226681 0.000170162 20 6 -0.000175128 0.000402814 0.000170873 21 6 0.000156679 -0.000033002 -0.000067620 22 6 0.000142489 0.000070358 0.000102919 23 6 0.000086084 0.000087758 -0.000050855 24 6 0.000037657 -0.000196748 0.000112400 25 6 -0.000015805 0.000020607 0.000056854 26 6 0.000017827 -0.000151631 0.000030803 27 6 0.000014162 -0.000109738 0.000090119 28 6 0.000040261 -0.000179168 0.000132443 29 6 -0.000019074 0.000192384 -0.000035377 30 6 -0.000023149 0.000082443 0.000067424 31 6 -0.000041941 0.000233635 -0.000416284 32 1 -0.000050750 -0.000047093 0.000147008 33 1 0.000046676 0.000053515 -0.000067377 34 1 -0.000027699 0.000056465 0.000010918 35 1 0.000007567 -0.000048977 0.000035137 36 1 -0.000036715 -0.000014553 0.000002535 37 1 -0.000006335 0.000005154 -0.000023972 38 1 -0.000034891 0.000077511 0.000036165 39 1 0.000011109 -0.000002257 -0.000060122 40 1 0.000015125 -0.000029845 -0.000036532 41 1 -0.000023897 -0.000000966 0.000058562 42 1 0.000027090 -0.000090846 0.000022281 43 1 -0.000048560 0.000053745 -0.000068778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233199 RMS 0.000216225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955926 RMS 0.000158229 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= -4.07D-05 DEPred=-4.75D-05 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 6.4513D-01 1.2709D-01 Trust test= 8.57D-01 RLast= 4.24D-02 DXMaxT set to 3.84D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00256 0.00788 0.01130 0.01161 0.01204 Eigenvalues --- 0.01332 0.01446 0.01575 0.01685 0.01708 Eigenvalues --- 0.01784 0.01795 0.01833 0.02017 0.02022 Eigenvalues --- 0.02062 0.02065 0.02103 0.02124 0.02132 Eigenvalues --- 0.02162 0.02166 0.02167 0.02174 0.02191 Eigenvalues --- 0.02197 0.02200 0.02242 0.02256 0.02287 Eigenvalues --- 0.02330 0.02445 0.02494 0.02518 0.02691 Eigenvalues --- 0.03243 0.04625 0.05497 0.06626 0.07052 Eigenvalues --- 0.07801 0.08401 0.09169 0.11804 0.12640 Eigenvalues --- 0.15649 0.15988 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16015 0.16078 Eigenvalues --- 0.16160 0.17314 0.18980 0.21961 0.22061 Eigenvalues --- 0.22570 0.23002 0.23434 0.23521 0.23611 Eigenvalues --- 0.23742 0.24035 0.24393 0.24937 0.24959 Eigenvalues --- 0.24995 0.24996 0.25359 0.25501 0.25891 Eigenvalues --- 0.26883 0.27908 0.29463 0.31940 0.33876 Eigenvalues --- 0.34335 0.34394 0.34897 0.35003 0.35239 Eigenvalues --- 0.35279 0.35308 0.35371 0.35411 0.35543 Eigenvalues --- 0.35730 0.35790 0.35921 0.36126 0.37019 Eigenvalues --- 0.40102 0.41026 0.41545 0.42204 0.42329 Eigenvalues --- 0.43228 0.43428 0.44256 0.45331 0.45390 Eigenvalues --- 0.46309 0.46523 0.46668 0.46975 0.47887 Eigenvalues --- 0.48547 0.49286 0.50956 0.51575 0.52190 Eigenvalues --- 0.53687 0.53888 0.54139 0.55646 0.56476 Eigenvalues --- 0.59794 0.65199 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.96916320D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06009 0.05773 -0.01436 -0.10346 Iteration 1 RMS(Cart)= 0.00586290 RMS(Int)= 0.00000808 Iteration 2 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35799 0.00017 0.00052 0.00014 0.00066 3.35865 R2 3.18232 -0.00006 0.00061 -0.00032 0.00029 3.18260 R3 2.55216 0.00006 -0.00041 0.00020 -0.00022 2.55194 R4 2.60074 -0.00014 0.00010 -0.00059 -0.00049 2.60025 R5 1.82804 -0.00027 0.00035 -0.00059 -0.00024 1.82780 R6 2.66436 0.00044 0.00027 0.00070 0.00097 2.66534 R7 2.56850 0.00019 -0.00012 0.00034 0.00022 2.56872 R8 2.49626 -0.00072 -0.00001 -0.00078 -0.00079 2.49547 R9 2.55447 -0.00056 0.00026 -0.00078 -0.00052 2.55395 R10 2.49522 -0.00011 0.00002 -0.00018 -0.00016 2.49506 R11 2.54363 0.00025 0.00011 0.00027 0.00037 2.54400 R12 2.71930 -0.00011 -0.00018 -0.00010 -0.00028 2.71902 R13 2.53769 0.00002 -0.00009 -0.00011 -0.00020 2.53749 R14 2.52599 0.00022 -0.00014 0.00049 0.00035 2.52634 R15 2.19750 0.00014 -0.00007 0.00013 0.00006 2.19757 R16 2.04408 -0.00016 0.00010 -0.00036 -0.00026 2.04382 R17 2.04038 -0.00008 0.00012 -0.00024 -0.00012 2.04026 R18 2.92855 -0.00004 -0.00002 -0.00011 -0.00012 2.92843 R19 2.05543 -0.00007 0.00015 -0.00025 -0.00010 2.05533 R20 2.06462 -0.00010 0.00011 -0.00030 -0.00018 2.06444 R21 2.94865 0.00027 -0.00107 0.00194 0.00087 2.94952 R22 2.79030 0.00003 0.00045 -0.00041 0.00004 2.79035 R23 2.64040 -0.00001 0.00002 -0.00007 -0.00005 2.64035 R24 2.63645 0.00022 -0.00022 0.00071 0.00049 2.63694 R25 2.62379 -0.00003 0.00009 -0.00009 0.00001 2.62380 R26 2.04778 -0.00006 0.00010 -0.00017 -0.00007 2.04771 R27 2.64100 0.00021 -0.00003 0.00054 0.00050 2.64151 R28 2.61823 0.00001 -0.00041 -0.00003 -0.00045 2.61779 R29 2.06125 -0.00005 -0.00000 -0.00013 -0.00013 2.06112 R30 2.58927 -0.00022 -0.00026 -0.00031 -0.00057 2.58870 R31 2.60956 0.00019 -0.00002 0.00027 0.00024 2.60980 R32 2.04991 -0.00001 0.00001 -0.00008 -0.00007 2.04984 R33 2.65727 -0.00006 -0.00021 -0.00015 -0.00036 2.65691 R34 2.04541 -0.00002 0.00001 -0.00006 -0.00005 2.04536 R35 2.77590 0.00014 -0.00004 0.00031 0.00027 2.77617 R36 2.64906 0.00009 -0.00009 0.00024 0.00015 2.64921 R37 2.65086 0.00011 0.00001 0.00021 0.00022 2.65108 R38 2.62073 -0.00003 -0.00005 -0.00007 -0.00012 2.62060 R39 2.05043 -0.00009 0.00014 -0.00027 -0.00013 2.05031 R40 2.64887 0.00008 -0.00002 0.00019 0.00017 2.64904 R41 2.05017 -0.00005 0.00009 -0.00015 -0.00006 2.05011 R42 2.65054 0.00007 -0.00006 0.00016 0.00010 2.65064 R43 2.70231 -0.00014 0.00008 -0.00034 -0.00025 2.70206 R44 2.61866 -0.00009 -0.00000 -0.00018 -0.00018 2.61848 R45 2.05048 -0.00004 0.00009 -0.00013 -0.00003 2.05045 R46 2.04976 -0.00005 0.00006 -0.00014 -0.00009 2.04967 A1 1.55104 0.00003 -0.00004 -0.00016 -0.00020 1.55084 A2 1.90308 0.00011 -0.00085 0.00107 0.00021 1.90329 A3 1.78901 -0.00069 0.00078 -0.00240 -0.00162 1.78739 A4 1.78686 -0.00091 0.00090 -0.00303 -0.00213 1.78473 A5 1.91591 0.00050 -0.00056 0.00164 0.00108 1.91699 A6 2.11132 -0.00030 0.00001 -0.00087 -0.00086 2.11046 A7 2.24843 -0.00021 0.00051 -0.00083 -0.00032 2.24811 A8 1.95508 0.00003 0.00019 -0.00021 -0.00002 1.95506 A9 2.00852 0.00096 -0.00100 0.00335 0.00235 2.01087 A10 2.15212 -0.00045 0.00047 -0.00152 -0.00105 2.15107 A11 2.12249 -0.00051 0.00053 -0.00181 -0.00128 2.12121 A12 1.92438 0.00015 -0.00012 0.00043 0.00032 1.92469 A13 2.21995 -0.00011 0.00001 -0.00031 -0.00030 2.21965 A14 2.13885 -0.00004 0.00011 -0.00013 -0.00002 2.13884 A15 1.92934 -0.00007 0.00001 -0.00018 -0.00017 1.92917 A16 1.88064 0.00005 0.00000 0.00073 0.00073 1.88138 A17 1.91702 -0.00002 0.00013 -0.00068 -0.00054 1.91647 A18 1.92875 0.00008 -0.00040 0.00100 0.00060 1.92935 A19 1.89033 -0.00002 -0.00003 -0.00047 -0.00050 1.88983 A20 1.91796 -0.00003 0.00028 -0.00041 -0.00012 1.91784 A21 1.82901 -0.00014 0.00025 -0.00128 -0.00103 1.82798 A22 1.95565 0.00005 -0.00059 0.00086 0.00028 1.95593 A23 1.96081 0.00007 0.00008 -0.00043 -0.00036 1.96046 A24 1.90708 0.00009 -0.00024 0.00064 0.00040 1.90748 A25 1.94088 -0.00008 0.00047 -0.00057 -0.00010 1.94078 A26 1.87099 0.00001 0.00003 0.00076 0.00079 1.87178 A27 2.08508 0.00003 0.00052 -0.00064 -0.00012 2.08496 A28 2.12781 0.00004 -0.00080 0.00095 0.00014 2.12795 A29 2.06571 -0.00007 0.00020 -0.00025 -0.00005 2.06566 A30 2.07116 0.00014 -0.00014 0.00072 0.00057 2.07174 A31 2.13479 -0.00006 0.00019 -0.00044 -0.00025 2.13454 A32 2.07547 -0.00008 -0.00013 -0.00017 -0.00031 2.07516 A33 2.06545 -0.00005 0.00013 -0.00022 -0.00009 2.06536 A34 2.08968 0.00017 -0.00029 0.00070 0.00042 2.09009 A35 2.12731 -0.00013 0.00018 -0.00056 -0.00038 2.12693 A36 2.07862 -0.00003 -0.00052 -0.00017 -0.00069 2.07794 A37 2.06144 -0.00001 0.00036 -0.00008 0.00028 2.06172 A38 2.14228 0.00005 0.00015 0.00024 0.00039 2.14267 A39 2.07392 0.00014 0.00081 0.00069 0.00150 2.07542 A40 2.04703 0.00012 -0.00020 0.00099 0.00079 2.04781 A41 2.08922 -0.00008 0.00073 -0.00069 0.00003 2.08926 A42 2.14596 -0.00005 -0.00049 -0.00047 -0.00096 2.14500 A43 2.22105 0.00028 0.00026 0.00021 0.00048 2.22153 A44 2.04704 -0.00013 -0.00019 0.00017 -0.00002 2.04702 A45 2.01508 -0.00016 -0.00007 -0.00038 -0.00046 2.01462 A46 1.96858 -0.00007 -0.00019 0.00019 0.00000 1.96858 A47 2.19457 0.00021 0.00020 0.00011 0.00032 2.19489 A48 2.11850 -0.00014 0.00002 -0.00033 -0.00031 2.11819 A49 1.95135 0.00007 -0.00016 0.00032 0.00015 1.95151 A50 2.10223 -0.00005 0.00035 -0.00048 -0.00013 2.10210 A51 2.22950 -0.00002 -0.00021 0.00017 -0.00004 2.22946 A52 1.99867 -0.00005 0.00021 -0.00016 0.00005 1.99872 A53 2.09934 0.00008 -0.00018 0.00019 0.00001 2.09935 A54 2.18509 -0.00003 -0.00002 -0.00004 -0.00006 2.18503 A55 2.12082 -0.00005 0.00018 -0.00029 -0.00011 2.12071 A56 2.07885 0.00004 -0.00003 0.00016 0.00013 2.07898 A57 2.08351 0.00001 -0.00015 0.00013 -0.00001 2.08350 A58 2.10350 -0.00002 0.00008 -0.00007 0.00001 2.10351 A59 2.10780 0.00004 -0.00016 0.00026 0.00010 2.10790 A60 2.07181 -0.00002 0.00007 -0.00018 -0.00011 2.07170 A61 2.08774 -0.00005 0.00016 -0.00026 -0.00010 2.08763 A62 2.10150 -0.00002 0.00011 -0.00019 -0.00008 2.10142 A63 2.09394 0.00006 -0.00026 0.00045 0.00019 2.09413 A64 2.10022 0.00009 -0.00030 0.00047 0.00017 2.10040 A65 2.09089 0.00003 0.00011 -0.00016 -0.00005 2.09084 A66 2.09207 -0.00012 0.00019 -0.00031 -0.00012 2.09195 A67 2.08692 -0.00007 0.00022 -0.00035 -0.00014 2.08679 A68 2.09339 0.00007 -0.00028 0.00047 0.00019 2.09358 A69 2.10287 -0.00000 0.00006 -0.00012 -0.00005 2.10281 A70 2.10446 0.00003 -0.00001 0.00008 0.00007 2.10453 A71 2.07930 0.00003 -0.00024 0.00030 0.00006 2.07937 A72 2.09941 -0.00006 0.00025 -0.00038 -0.00013 2.09928 A73 3.14630 -0.00039 -0.00060 -0.00443 -0.00503 3.14127 A74 3.14037 0.00007 0.00007 0.00261 0.00268 3.14305 D1 -0.00633 -0.00006 -0.00178 0.00048 -0.00129 -0.00763 D2 3.07591 -0.00004 -0.00118 0.00009 -0.00109 3.07482 D3 0.00024 0.00004 0.00197 -0.00124 0.00073 0.00097 D4 3.12735 0.00001 0.00025 -0.00021 0.00004 3.12739 D5 -2.88356 -0.00002 0.00233 -0.00060 0.00173 -2.88182 D6 -0.81756 0.00003 0.00189 -0.00016 0.00174 -0.81582 D7 1.29012 0.00013 0.00156 0.00114 0.00270 1.29282 D8 0.00439 -0.00008 -0.00042 -0.00130 -0.00172 0.00266 D9 3.13502 0.00003 -0.00020 0.00067 0.00047 3.13549 D10 -0.01121 0.00005 0.00028 0.00077 0.00106 -0.01015 D11 3.12931 0.00004 -0.00046 0.00135 0.00089 3.13020 D12 -0.01092 -0.00004 -0.00016 -0.00069 -0.00085 -0.01177 D13 -3.03211 -0.00001 0.00021 -0.00026 -0.00005 -3.03216 D14 0.00402 0.00008 0.00037 0.00125 0.00162 0.00564 D15 -3.12682 -0.00003 0.00016 -0.00069 -0.00053 -3.12735 D16 0.01466 0.00000 -0.00010 -0.00004 -0.00013 0.01453 D17 -3.12591 0.00001 0.00061 -0.00058 0.00003 -3.12588 D18 3.02367 -0.00004 -0.00056 -0.00050 -0.00106 3.02261 D19 -0.11690 -0.00003 0.00015 -0.00104 -0.00089 -0.11780 D20 1.75560 0.00008 -0.00072 0.00191 0.00120 1.75679 D21 -0.35368 -0.00000 -0.00024 0.00035 0.00010 -0.35358 D22 -2.44263 0.00001 -0.00066 0.00079 0.00013 -2.44251 D23 -1.24039 0.00007 -0.00018 0.00226 0.00207 -1.23832 D24 2.93351 -0.00002 0.00029 0.00069 0.00098 2.93450 D25 0.84456 -0.00001 -0.00013 0.00113 0.00101 0.84557 D26 0.01088 0.00006 0.00105 0.00046 0.00151 0.01239 D27 -3.07429 0.00003 0.00048 0.00081 0.00129 -3.07300 D28 -0.01089 -0.00003 0.00048 -0.00144 -0.00097 -0.01186 D29 -3.13882 -0.00003 -0.00044 -0.00031 -0.00075 -3.13957 D30 1.20870 -0.00004 -0.00248 -0.00144 -0.00393 1.20477 D31 -0.88993 -0.00007 -0.00181 -0.00207 -0.00388 -0.89382 D32 -2.95185 -0.00008 -0.00198 -0.00307 -0.00505 -2.95689 D33 -2.99409 0.00003 -0.00273 -0.00002 -0.00274 -2.99683 D34 1.19047 0.00000 -0.00205 -0.00064 -0.00270 1.18777 D35 -0.87145 -0.00002 -0.00222 -0.00164 -0.00386 -0.87531 D36 -0.89229 0.00004 -0.00264 -0.00021 -0.00285 -0.89514 D37 -2.99092 0.00001 -0.00196 -0.00084 -0.00280 -2.99372 D38 1.23035 -0.00001 -0.00213 -0.00183 -0.00396 1.22638 D39 -0.07839 0.00003 -0.00076 -0.00408 -0.00484 -0.08323 D40 -3.11543 0.00003 0.00020 -0.00468 -0.00448 -3.11991 D41 1.94071 -0.00005 -0.00094 -0.00475 -0.00569 1.93502 D42 -1.09632 -0.00005 0.00002 -0.00535 -0.00534 -1.10166 D43 -2.23731 -0.00009 -0.00050 -0.00462 -0.00512 -2.24243 D44 1.00884 -0.00009 0.00046 -0.00522 -0.00476 1.00408 D45 0.13723 -0.00006 0.00102 0.00049 0.00151 0.13873 D46 -3.00970 -0.00007 0.00105 -0.00022 0.00083 -3.00887 D47 -1.90663 0.00013 0.00034 0.00276 0.00310 -1.90353 D48 1.22963 0.00011 0.00037 0.00205 0.00242 1.23205 D49 2.29298 0.00006 0.00034 0.00183 0.00218 2.29515 D50 -0.85395 0.00004 0.00038 0.00112 0.00150 -0.85245 D51 -3.06593 -0.00000 0.00110 -0.00092 0.00018 -3.06575 D52 0.01122 0.00002 -0.00063 0.00114 0.00052 0.01174 D53 -0.02518 0.00001 0.00012 -0.00027 -0.00015 -0.02533 D54 3.05197 0.00003 -0.00161 0.00180 0.00019 3.05216 D55 0.01515 0.00010 -0.00193 0.00470 0.00277 0.01791 D56 3.10920 -0.00000 -0.00110 0.00051 -0.00059 3.10861 D57 -3.02301 0.00009 -0.00100 0.00413 0.00312 -3.01988 D58 0.07105 -0.00001 -0.00017 -0.00006 -0.00023 0.07082 D59 3.13426 0.00006 -0.00043 0.00199 0.00156 3.13582 D60 -0.04887 -0.00000 0.00014 -0.00013 0.00001 -0.04885 D61 0.05489 0.00003 0.00124 0.00000 0.00124 0.05613 D62 -3.12824 -0.00003 0.00180 -0.00211 -0.00031 -3.12855 D63 -3.10372 -0.00006 0.00016 -0.00133 -0.00117 -3.10489 D64 0.08078 -0.00004 0.00032 -0.00107 -0.00075 0.08003 D65 0.07997 0.00001 -0.00042 0.00084 0.00041 0.08038 D66 -3.01871 0.00003 -0.00026 0.00109 0.00083 -3.01788 D67 -0.03470 -0.00002 0.00039 -0.00114 -0.00075 -0.03545 D68 3.06190 -0.00004 0.00022 -0.00142 -0.00120 3.06070 D69 3.05247 -0.00008 0.00073 -0.00347 -0.00274 3.04973 D70 -0.04048 0.00002 -0.00009 0.00077 0.00067 -0.03981 D71 0.06900 -0.00002 -0.00095 0.00027 -0.00068 0.06832 D72 -3.13669 0.00001 -0.00032 -0.00013 -0.00044 -3.13713 D73 -3.06734 -0.00000 -0.00099 0.00097 -0.00002 -3.06735 D74 0.01016 0.00002 -0.00035 0.00057 0.00022 0.01038 D75 0.00599 -0.00001 -0.00187 0.00183 -0.00004 0.00595 D76 3.13315 -0.00002 -0.00090 0.00063 -0.00027 3.13288 D77 -3.11981 0.00002 0.00001 0.00070 0.00071 -3.11910 D78 0.00735 0.00001 0.00097 -0.00049 0.00048 0.00783 D79 -2.97628 -0.00001 0.00032 -0.00104 -0.00072 -2.97700 D80 0.16260 -0.00001 0.00026 -0.00091 -0.00065 0.16195 D81 0.18052 -0.00001 -0.00070 0.00022 -0.00048 0.18004 D82 -2.96379 -0.00001 -0.00077 0.00035 -0.00041 -2.96420 D83 -3.13961 -0.00000 0.00007 -0.00010 -0.00004 -3.13964 D84 0.01514 -0.00001 0.00019 -0.00028 -0.00009 0.01506 D85 0.00471 -0.00000 0.00013 -0.00024 -0.00010 0.00461 D86 -3.12373 -0.00001 0.00026 -0.00041 -0.00015 -3.12388 D87 3.13962 0.00001 -0.00004 0.00012 0.00008 3.13969 D88 0.00045 0.00001 -0.00018 0.00026 0.00009 0.00054 D89 -0.00464 0.00001 -0.00011 0.00025 0.00014 -0.00449 D90 3.13939 0.00001 -0.00024 0.00039 0.00015 3.13954 D91 -0.00158 0.00000 -0.00007 0.00012 0.00005 -0.00153 D92 -3.13883 -0.00000 -0.00000 -0.00006 -0.00006 -3.13889 D93 3.12712 0.00000 -0.00019 0.00029 0.00010 3.12723 D94 -0.01012 0.00000 -0.00012 0.00011 -0.00001 -0.01013 D95 -0.00168 -0.00000 -0.00003 -0.00002 -0.00004 -0.00172 D96 -3.14143 -0.00000 0.00003 -0.00020 -0.00017 3.14159 D97 3.13559 0.00000 -0.00009 0.00016 0.00007 3.13566 D98 -0.00416 -0.00000 -0.00004 -0.00002 -0.00005 -0.00422 D99 0.00176 0.00000 0.00005 0.00003 0.00008 0.00184 D100 3.14151 -0.00000 0.00008 -0.00012 -0.00004 3.14147 D101 3.14150 0.00001 -0.00000 0.00021 0.00021 -3.14147 D102 -0.00193 0.00000 0.00003 0.00006 0.00009 -0.00184 D103 0.00143 -0.00000 0.00001 -0.00015 -0.00013 0.00129 D104 3.14056 -0.00001 0.00015 -0.00029 -0.00014 3.14042 D105 -3.13832 -0.00000 -0.00002 0.00000 -0.00001 -3.13833 D106 0.00082 -0.00000 0.00012 -0.00014 -0.00002 0.00080 Item Value Threshold Converged? Maximum Force 0.000956 0.000002 NO RMS Force 0.000158 0.000001 NO Maximum Displacement 0.025744 0.000006 NO RMS Displacement 0.005862 0.000004 NO Predicted change in Energy=-9.816955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177996 5.336137 7.759597 2 9 0 -0.082127 7.419560 1.255393 3 9 0 2.965203 10.137113 4.861700 4 8 0 2.669478 5.908600 5.073227 5 1 0 1.720212 5.733948 5.010559 6 7 0 4.855021 6.179864 1.572207 7 7 0 4.828527 8.198151 2.594918 8 7 0 4.675125 7.204058 3.497572 9 7 0 1.859964 7.718047 8.777578 10 7 0 -0.051230 9.146817 15.991787 11 6 0 4.935911 7.532111 1.459959 12 6 0 4.682651 6.012689 2.870740 13 6 0 4.385636 7.495657 4.876497 14 6 0 2.876201 7.300580 5.168022 15 6 0 2.040858 8.090668 4.112502 16 6 0 1.294885 7.389331 3.161786 17 6 0 0.631139 8.105234 2.174504 18 6 0 0.642994 9.502632 2.142055 19 6 0 1.414458 10.190511 3.064361 20 6 0 2.109558 9.480409 4.007317 21 6 0 2.516222 7.831834 6.497869 22 6 0 2.172925 7.108191 7.622937 23 6 0 1.766674 5.494032 9.385107 24 6 0 1.640491 6.842239 9.763504 25 6 0 1.281670 7.314376 11.107586 26 6 0 1.236429 6.440855 12.203141 27 6 0 0.892854 6.908148 13.462787 28 6 0 0.590674 8.265561 13.639386 29 6 0 0.636582 9.149166 12.550997 30 6 0 0.980963 8.671551 11.296692 31 6 0 0.235925 8.751603 14.936472 32 1 0 5.085713 8.040966 0.517430 33 1 0 4.560072 5.078344 3.397654 34 1 0 1.264057 6.306531 3.133780 35 1 0 0.007374 10.005427 1.412121 36 1 0 2.522816 8.909498 6.621277 37 1 0 1.618006 4.616429 10.000904 38 1 0 1.480625 5.390240 12.085893 39 1 0 0.860889 6.230929 14.309725 40 1 0 0.401369 10.198600 12.694862 41 1 0 1.019025 9.344347 10.446784 42 1 0 4.681447 8.524652 5.067834 43 1 0 4.949736 6.820361 5.523973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.193989 0.000000 3 F 5.662762 5.447638 0.000000 4 O 2.790314 4.942690 4.244116 0.000000 5 H 2.815143 4.493438 4.578212 0.967231 0.000000 6 N 6.794272 5.100259 5.481970 4.136100 4.674198 7 N 6.472275 5.149277 3.517080 4.005690 4.644269 8 N 5.281064 5.263578 3.658893 2.860685 3.630684 9 N 2.609774 7.774578 4.733660 4.201383 4.259884 10 N 9.341289 14.837307 11.574039 11.709109 11.634992 11 C 7.218991 5.023467 4.716096 4.563794 5.116724 12 C 5.534613 5.224150 4.891260 2.985741 3.665047 13 C 4.224863 5.751443 2.999190 2.345773 3.197824 14 C 3.326077 4.906579 2.854413 1.410435 1.953315 15 C 4.572477 3.622226 2.367203 2.465679 2.542331 16 C 5.112276 2.351894 3.637304 2.781309 2.517769 17 C 6.422923 1.350431 4.098464 4.169248 3.853867 18 C 7.160496 2.377217 3.632036 5.061173 4.857128 19 C 6.796557 3.631845 2.374466 4.893402 4.872589 20 C 5.591000 4.077213 1.375994 3.769283 3.897955 21 C 2.816888 5.865573 2.862332 2.398316 2.691998 22 C 1.777323 6.762235 4.174506 2.861224 2.986304 23 C 1.684161 8.556750 6.592108 4.424842 4.381368 24 C 2.563766 8.699924 6.052995 4.891747 4.881102 25 C 3.990721 9.946693 7.057848 6.349464 6.313779 26 C 4.674616 11.070214 8.399270 7.291954 7.243411 27 C 6.053856 12.256941 9.418044 8.633666 8.573414 28 C 6.758182 12.431076 9.283796 9.124460 9.063199 29 C 6.314479 11.449836 8.094677 8.399462 8.348423 30 C 5.006887 10.174740 6.891604 7.015447 6.977928 31 C 8.181967 13.749452 10.529465 10.549334 10.480129 32 H 8.259534 5.257119 5.269068 5.580364 6.069360 33 H 4.976674 5.623218 5.502562 2.659176 3.331078 34 H 4.814056 2.565030 4.533538 2.427965 2.014505 35 H 8.173391 2.592158 4.545953 6.105284 5.841926 36 H 3.766110 6.148037 2.190629 3.379846 3.650028 37 H 2.419715 9.339805 7.661874 5.201663 5.114962 38 H 4.382475 11.129244 8.770732 7.131588 7.087728 39 H 6.740890 13.142211 10.437988 9.417419 9.352001 40 H 7.152397 11.782117 8.242296 9.035360 8.984485 41 H 4.962855 9.455105 5.967349 6.588131 6.563474 42 H 4.866157 6.200610 2.363899 3.300269 4.069426 43 H 3.857911 6.625667 3.921457 2.496809 3.445825 6 7 8 9 10 6 N 0.000000 7 N 2.262768 0.000000 8 N 2.188233 1.351495 0.000000 9 N 7.953222 6.875183 6.005646 0.000000 10 N 15.517680 14.289440 13.498820 7.598609 0.000000 11 C 1.359307 1.320330 2.080263 7.939998 15.448393 12 C 1.320548 2.207623 1.346229 6.765097 14.296652 13 C 3.587473 2.428014 1.438843 4.652624 12.081464 14 C 4.254600 3.352324 2.456797 3.773050 11.363640 15 C 4.245443 3.175801 2.846679 4.683428 12.108248 16 C 4.082174 3.669081 3.401927 5.653714 13.019589 17 C 4.680918 4.219413 4.349305 6.727593 13.873277 18 C 5.395061 4.407430 4.835179 6.978246 13.871684 19 C 5.490836 3.980671 4.442806 6.241186 13.052045 20 C 4.935679 3.321423 3.467528 5.091523 12.182274 21 C 5.697467 4.551260 3.749233 2.375014 9.922472 22 C 6.683320 5.789750 4.825850 1.342782 8.896095 23 C 8.429096 7.924258 6.785745 2.307387 7.765039 24 C 8.824358 7.961828 6.971501 1.336884 6.853065 25 C 10.245945 9.264273 8.333067 2.434401 5.384225 26 C 11.232946 10.407171 9.391168 3.708706 4.830541 27 C 12.554483 11.630314 10.662957 4.852053 3.506961 28 C 12.967328 11.829802 10.984804 5.054508 2.592767 29 C 12.130367 10.844369 10.102365 4.217043 3.508864 30 C 10.760225 9.526213 8.753665 2.833329 4.830653 31 C 14.371968 13.179995 12.367289 6.452730 1.162902 32 H 2.151621 2.099240 3.122538 8.873543 16.342178 33 H 2.152347 3.232591 2.131169 6.572837 14.015304 34 H 3.917854 4.071124 3.545884 5.848071 13.233501 35 H 6.177398 5.282876 5.829638 7.931844 14.605043 36 H 6.195417 4.694027 4.159146 2.551189 9.720519 37 H 9.163270 8.830900 7.637743 3.342918 7.694247 38 H 11.070124 10.448512 9.340986 4.062946 5.631559 39 H 13.349160 12.523930 11.506434 5.815009 3.487649 40 H 12.637195 11.207604 10.574612 4.860634 3.490102 41 H 10.172853 8.802152 8.138763 2.477556 5.650797 42 H 4.212786 2.498709 2.051763 4.730072 11.921329 43 H 4.004455 3.239191 2.080609 4.575858 11.832040 11 12 13 14 15 11 C 0.000000 12 C 2.088800 0.000000 13 C 3.460760 2.512065 0.000000 14 C 4.248028 3.193655 1.549657 0.000000 15 C 3.966019 3.583161 2.536870 1.560820 0.000000 16 C 4.021651 3.668353 3.536140 2.556056 1.397216 17 C 4.401149 4.612835 4.665683 3.827391 2.396530 18 C 4.772562 5.387904 5.050989 4.358064 2.798273 19 C 4.694872 5.307803 4.401588 3.861837 2.429057 20 C 4.274713 4.465165 3.142490 2.585852 1.395408 21 C 5.596898 4.599866 2.497313 1.476587 2.446005 22 C 6.767281 5.484727 3.548120 2.560902 3.647719 23 C 8.775295 7.156040 5.585072 4.720007 5.883711 24 C 8.960166 7.579782 5.643192 4.780744 5.801094 25 C 10.318797 9.005925 6.963758 6.149889 7.078855 26 C 11.414594 9.957584 8.044242 7.274674 8.296230 27 C 12.680832 11.285205 9.288114 8.537610 9.494424 28 C 12.952122 11.738119 9.580329 8.827164 9.638212 29 C 12.004591 10.950595 8.699853 7.933566 8.619779 30 C 10.663079 9.579599 7.361619 6.559885 7.285149 31 C 14.324574 13.147506 10.954479 10.222482 10.993314 32 H 1.081543 3.132799 4.448475 5.201742 4.711491 33 H 3.149109 1.079660 2.839156 3.302720 3.991433 34 H 4.217373 3.441268 3.767671 2.779439 2.178179 35 H 5.514532 6.318840 6.121277 5.445471 3.885025 36 H 5.861691 5.207967 2.917756 2.196691 2.682670 37 H 9.615479 7.885482 6.496866 5.669609 6.849993 38 H 11.377042 9.775452 8.052779 7.311222 8.436891 39 H 13.543093 12.062499 10.149343 9.422122 10.432368 40 H 12.405453 11.504981 9.181890 8.436624 8.988225 41 H 9.969414 9.050887 6.766079 5.957467 6.537506 42 H 3.750553 3.337241 1.087633 2.183416 2.841428 43 H 4.125892 2.786272 1.092455 2.157976 3.473831 16 17 18 19 20 16 C 0.000000 17 C 1.388453 0.000000 18 C 2.435335 1.397825 0.000000 19 C 2.805423 2.398710 1.385273 0.000000 20 C 2.398171 2.726909 2.372869 1.369882 0.000000 21 C 3.580074 4.724381 5.027292 4.308854 3.014304 22 C 4.555421 5.749489 6.173662 5.554870 4.324828 23 C 6.522612 7.752458 8.354240 7.882436 6.702939 24 C 6.633358 7.759309 8.133830 7.492699 6.349304 25 C 7.946164 8.991585 9.250790 8.543023 7.469331 26 C 9.091157 10.183815 10.533380 9.879723 8.784804 27 C 10.320067 11.354596 11.616917 10.916650 9.874351 28 C 10.537732 11.466074 11.563810 10.780316 9.826475 29 C 9.575367 10.428874 10.414943 9.575268 8.676050 30 C 8.241319 9.146442 9.198495 8.382508 7.420443 31 C 11.900438 12.784436 12.822904 12.016923 11.112520 32 H 4.667721 4.753236 4.951123 4.958378 4.807161 33 H 4.007211 5.108295 6.041055 6.011674 5.074927 34 H 1.083601 2.134509 3.403572 3.887511 3.398742 35 H 3.400437 2.140337 1.090697 2.178081 3.380808 36 H 3.973261 4.898885 4.893768 3.939684 2.707307 37 H 7.386943 8.625439 9.305221 8.900980 7.734533 38 H 9.147161 10.311569 10.793206 10.219345 9.076807 39 H 11.216363 12.281262 12.601735 11.934947 10.874645 40 H 9.978472 10.729068 10.578491 9.683644 8.882969 41 H 7.547807 8.373558 8.314745 7.441273 6.532573 42 H 4.048553 4.995224 5.081902 4.178781 2.941561 43 H 4.388803 5.614279 6.097538 5.468619 4.176447 21 22 23 24 25 21 C 0.000000 22 C 1.381046 0.000000 23 C 3.789892 2.424003 0.000000 24 C 3.522865 2.221766 1.405976 0.000000 25 C 4.800142 3.602724 2.552609 1.469088 0.000000 26 C 6.010226 4.722354 3.019760 2.505235 1.401902 27 C 7.211005 5.981843 4.403494 3.774652 2.421399 28 C 7.409259 6.327771 5.211836 4.260331 2.791458 29 C 6.473697 5.550829 4.965880 3.754978 2.421988 30 C 5.107920 4.166695 3.790531 2.476293 1.402893 31 C 8.789525 7.742130 6.616088 5.690174 4.221324 32 H 6.512424 7.735801 9.805028 9.939637 11.276083 33 H 4.622809 5.260396 6.620080 7.222141 8.671263 34 H 3.900201 4.649864 6.323912 6.661977 8.037266 35 H 6.073192 7.187338 9.328254 9.078460 10.142368 36 H 1.084727 2.090563 4.458241 3.863373 4.920551 37 H 4.839098 3.488773 1.082356 2.238547 2.935436 38 H 6.185455 4.832040 2.717874 2.743601 2.167710 39 H 8.144208 6.870529 5.061159 4.652914 3.406554 40 H 6.962535 6.197859 5.911979 4.625305 3.407803 41 H 4.485892 3.782326 4.063380 2.667140 2.150912 42 H 2.685740 3.850662 6.026559 5.841854 7.035756 43 H 2.809545 3.492732 5.176813 5.378216 6.698917 26 27 28 29 30 26 C 0.000000 27 C 1.386764 0.000000 28 C 2.410260 1.401810 0.000000 29 C 2.795669 2.432940 1.402660 0.000000 30 C 2.421346 2.794516 2.409433 1.385638 0.000000 31 C 3.716405 2.449823 1.429866 2.451342 3.716112 32 H 12.406981 13.654508 13.872330 12.877484 11.551584 33 H 9.509976 10.867546 11.437113 10.758673 9.387010 34 H 9.070398 10.353170 10.707894 9.856890 8.503329 35 H 11.430786 12.473803 12.364197 11.189443 10.021569 36 H 6.237483 7.312211 7.307645 6.227109 4.928837 37 H 2.885131 4.214552 5.254534 5.292624 4.304522 38 H 1.084975 2.131984 3.387156 3.880496 3.411671 39 H 2.150069 1.084874 2.159189 3.414608 3.879359 40 H 3.880691 3.414432 2.159769 1.085051 2.150043 41 H 3.400341 3.879079 3.397053 2.147572 1.084641 42 H 8.192861 9.351030 9.501214 8.529284 7.246644 43 H 7.651402 8.915759 9.324696 8.567712 7.245851 31 32 33 34 35 31 C 0.000000 32 H 15.229386 0.000000 33 H 12.858281 4.165227 0.000000 34 H 12.097065 4.945564 3.527292 0.000000 35 H 13.584270 5.518071 6.996109 4.269098 0.000000 36 H 8.625385 6.676805 5.405543 4.530183 5.887599 37 H 6.585563 10.662491 7.243757 7.080898 10.266578 38 H 4.579721 12.403722 9.223110 9.001490 11.721767 39 H 2.671552 14.537977 11.579538 11.183471 13.465642 40 H 2.673199 13.224534 11.399557 10.358896 11.291270 41 H 4.595855 10.808738 8.968168 7.922651 9.115131 42 H 10.826089 4.593860 3.831615 4.509899 6.115872 43 H 10.702563 5.154982 2.776274 4.422814 7.174881 36 37 38 39 40 36 H 0.000000 37 H 5.538140 0.000000 38 H 6.582808 2.228191 0.000000 39 H 8.309571 4.663237 2.456880 0.000000 40 H 6.561307 6.316506 4.965477 4.308290 0.000000 41 H 4.133399 4.786522 4.305196 4.963939 2.482962 42 H 2.687188 6.999576 8.326041 10.260136 8.904647 43 H 3.385042 6.000054 7.559019 9.708530 9.139026 41 42 43 41 H 0.000000 42 H 6.558838 0.000000 43 H 6.786388 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): 0.3392613 0.0578671 0.0549799 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1234989055 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0787541971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= -0.002198 0.002096 -0.001718 Rot= 1.000000 -0.000055 0.000004 0.000073 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2976 2884. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2891 1768. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59122278 A.U. after 10 cycles NFock= 10 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 -0.000070027 -0.000036174 0.000115099 2 9 -0.000042105 -0.000083324 -0.000040971 3 9 0.000030689 -0.000032001 -0.000029376 4 8 -0.000187950 -0.000160259 0.000078205 5 1 0.000138824 0.000009071 -0.000017054 6 7 0.000092140 -0.000056196 -0.000085458 7 7 0.000033888 0.000002178 -0.000006975 8 7 0.000001924 0.000025403 -0.000037031 9 7 -0.000005365 0.000058568 -0.000034447 10 7 -0.000079073 0.000034920 0.000050140 11 6 -0.000086230 0.000067935 0.000004253 12 6 -0.000078149 0.000016488 0.000047168 13 6 -0.000027099 -0.000049560 0.000078965 14 6 -0.000206533 0.000232876 -0.000002301 15 6 0.000104562 -0.000082662 -0.000016736 16 6 0.000083285 0.000081597 -0.000032121 17 6 -0.000023321 -0.000000252 -0.000057778 18 6 -0.000028864 0.000015962 0.000016406 19 6 0.000047933 0.000049513 0.000105087 20 6 0.000039700 0.000001836 -0.000060500 21 6 0.000093935 -0.000072321 -0.000042132 22 6 0.000093378 -0.000017002 -0.000062411 23 6 0.000061508 0.000001436 -0.000135490 24 6 -0.000025897 -0.000016897 0.000118842 25 6 -0.000024369 0.000035180 0.000019808 26 6 0.000030415 -0.000066604 -0.000042926 27 6 -0.000023974 -0.000011448 0.000111035 28 6 -0.000051723 -0.000008138 -0.000021337 29 6 -0.000027402 0.000084864 0.000016452 30 6 0.000032748 -0.000032767 -0.000022742 31 6 0.000152263 -0.000068727 -0.000069169 32 1 -0.000003050 -0.000007958 0.000003523 33 1 0.000024661 0.000051665 0.000007485 34 1 -0.000016533 0.000014972 0.000050476 35 1 0.000008603 -0.000026743 -0.000004585 36 1 -0.000043602 0.000001151 -0.000000493 37 1 -0.000000483 -0.000009715 -0.000008512 38 1 -0.000017856 0.000035372 0.000018210 39 1 0.000002228 0.000004544 -0.000029186 40 1 0.000007351 -0.000023143 -0.000017151 41 1 -0.000009992 0.000003106 0.000017947 42 1 0.000003409 -0.000011488 -0.000008465 43 1 -0.000003848 0.000044746 0.000026246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232876 RMS 0.000061867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206887 RMS 0.000045036 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= -8.27D-06 DEPred=-9.82D-06 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 6.4513D-01 6.2947D-02 Trust test= 8.42D-01 RLast= 2.10D-02 DXMaxT set to 3.84D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00271 0.00797 0.01102 0.01161 0.01218 Eigenvalues --- 0.01313 0.01454 0.01574 0.01700 0.01751 Eigenvalues --- 0.01793 0.01799 0.01836 0.02013 0.02022 Eigenvalues --- 0.02064 0.02066 0.02105 0.02125 0.02132 Eigenvalues --- 0.02162 0.02166 0.02166 0.02184 0.02197 Eigenvalues --- 0.02200 0.02215 0.02237 0.02271 0.02297 Eigenvalues --- 0.02344 0.02447 0.02491 0.02519 0.02785 Eigenvalues --- 0.03231 0.04944 0.05500 0.06644 0.06928 Eigenvalues --- 0.07843 0.08438 0.09167 0.11646 0.12695 Eigenvalues --- 0.15647 0.15987 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16027 0.16071 Eigenvalues --- 0.16126 0.17353 0.18762 0.21990 0.22053 Eigenvalues --- 0.22847 0.22975 0.23437 0.23554 0.23581 Eigenvalues --- 0.23719 0.24039 0.24313 0.24930 0.24978 Eigenvalues --- 0.24991 0.24998 0.25358 0.25533 0.25893 Eigenvalues --- 0.27019 0.27900 0.29671 0.32494 0.34310 Eigenvalues --- 0.34411 0.34462 0.34892 0.35028 0.35246 Eigenvalues --- 0.35295 0.35311 0.35375 0.35491 0.35554 Eigenvalues --- 0.35731 0.35770 0.35934 0.36000 0.36727 Eigenvalues --- 0.40063 0.40994 0.41545 0.41736 0.42312 Eigenvalues --- 0.43288 0.43357 0.44281 0.45344 0.45385 Eigenvalues --- 0.46258 0.46518 0.46668 0.46802 0.47964 Eigenvalues --- 0.48461 0.49371 0.50988 0.51457 0.52144 Eigenvalues --- 0.53415 0.53859 0.54230 0.55788 0.56564 Eigenvalues --- 0.59869 0.65424 1.26185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.67403087D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81037 0.34531 -0.08467 -0.14219 0.07118 Iteration 1 RMS(Cart)= 0.00616261 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00001771 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35865 0.00003 -0.00011 0.00043 0.00032 3.35898 R2 3.18260 -0.00010 -0.00011 -0.00007 -0.00017 3.18243 R3 2.55194 0.00009 0.00001 0.00004 0.00004 2.55199 R4 2.60025 -0.00001 0.00024 -0.00020 0.00004 2.60029 R5 1.82780 -0.00014 0.00001 -0.00022 -0.00021 1.82759 R6 2.66534 0.00015 -0.00001 0.00059 0.00057 2.66591 R7 2.56872 0.00004 -0.00002 0.00012 0.00010 2.56882 R8 2.49547 0.00008 0.00006 -0.00018 -0.00012 2.49535 R9 2.55395 0.00002 0.00008 -0.00017 -0.00009 2.55386 R10 2.49506 -0.00001 0.00001 -0.00005 -0.00004 2.49502 R11 2.54400 -0.00004 -0.00001 0.00007 0.00005 2.54406 R12 2.71902 0.00004 -0.00001 -0.00002 -0.00003 2.71899 R13 2.53749 0.00007 -0.00000 0.00009 0.00009 2.53758 R14 2.52634 0.00010 -0.00018 0.00029 0.00011 2.52646 R15 2.19757 0.00008 -0.00001 0.00006 0.00005 2.19762 R16 2.04382 -0.00001 0.00003 -0.00010 -0.00007 2.04375 R17 2.04026 -0.00004 0.00000 -0.00011 -0.00011 2.04016 R18 2.92843 -0.00004 0.00007 -0.00015 -0.00008 2.92834 R19 2.05533 -0.00001 -0.00002 -0.00003 -0.00005 2.05528 R20 2.06444 -0.00001 0.00001 -0.00008 -0.00007 2.06437 R21 2.94952 -0.00009 -0.00000 -0.00044 -0.00044 2.94908 R22 2.79035 -0.00007 -0.00004 0.00002 -0.00002 2.79032 R23 2.64035 -0.00005 0.00003 -0.00011 -0.00008 2.64027 R24 2.63694 -0.00004 0.00010 -0.00015 -0.00005 2.63689 R25 2.62380 0.00001 0.00000 0.00004 0.00004 2.62383 R26 2.04771 -0.00002 0.00001 -0.00005 -0.00004 2.04767 R27 2.64151 0.00005 -0.00007 0.00025 0.00019 2.64169 R28 2.61779 0.00011 0.00005 0.00004 0.00009 2.61788 R29 2.06112 -0.00001 0.00002 -0.00007 -0.00006 2.06106 R30 2.58870 -0.00003 0.00002 -0.00023 -0.00021 2.58849 R31 2.60980 0.00002 -0.00029 0.00030 0.00001 2.60981 R32 2.04984 0.00000 -0.00001 0.00004 0.00003 2.04987 R33 2.65691 0.00003 0.00013 -0.00011 0.00002 2.65693 R34 2.04536 0.00000 -0.00000 -0.00000 -0.00000 2.04535 R35 2.77617 0.00003 -0.00003 0.00016 0.00012 2.77630 R36 2.64921 0.00003 -0.00001 0.00008 0.00007 2.64928 R37 2.65108 -0.00001 0.00002 0.00003 0.00005 2.65114 R38 2.62060 0.00004 -0.00003 0.00004 0.00001 2.62061 R39 2.05031 -0.00004 0.00002 -0.00012 -0.00010 2.05020 R40 2.64904 -0.00000 0.00001 0.00002 0.00004 2.64908 R41 2.05011 -0.00003 0.00001 -0.00007 -0.00006 2.05006 R42 2.65064 0.00003 -0.00000 0.00008 0.00007 2.65072 R43 2.70206 -0.00005 0.00002 -0.00016 -0.00014 2.70191 R44 2.61848 0.00001 -0.00003 -0.00002 -0.00005 2.61843 R45 2.05045 -0.00003 0.00001 -0.00006 -0.00005 2.05040 R46 2.04967 -0.00001 0.00000 -0.00004 -0.00004 2.04963 A1 1.55084 0.00003 -0.00015 0.00010 -0.00004 1.55079 A2 1.90329 0.00003 0.00002 0.00009 0.00012 1.90341 A3 1.78739 -0.00004 0.00024 -0.00065 -0.00041 1.78699 A4 1.78473 0.00002 0.00024 -0.00065 -0.00040 1.78433 A5 1.91699 -0.00000 -0.00010 0.00027 0.00017 1.91716 A6 2.11046 -0.00004 -0.00003 -0.00030 -0.00033 2.11013 A7 2.24811 0.00004 0.00018 -0.00007 0.00011 2.24822 A8 1.95506 -0.00000 -0.00021 0.00025 0.00004 1.95510 A9 2.01087 0.00000 -0.00030 0.00079 0.00050 2.01137 A10 2.15107 -0.00001 0.00015 -0.00039 -0.00024 2.15082 A11 2.12121 0.00000 0.00014 -0.00039 -0.00026 2.12095 A12 1.92469 0.00002 -0.00009 0.00023 0.00014 1.92483 A13 2.21965 0.00002 0.00004 -0.00002 0.00002 2.21968 A14 2.13884 -0.00004 0.00005 -0.00021 -0.00016 2.13868 A15 1.92917 -0.00003 -0.00007 -0.00012 -0.00018 1.92898 A16 1.88138 -0.00004 -0.00014 -0.00027 -0.00041 1.88097 A17 1.91647 0.00007 0.00015 0.00053 0.00068 1.91715 A18 1.92935 -0.00001 -0.00020 -0.00008 -0.00028 1.92907 A19 1.88983 0.00002 0.00023 0.00007 0.00029 1.89012 A20 1.91784 -0.00002 0.00003 -0.00013 -0.00010 1.91774 A21 1.82798 0.00014 0.00012 0.00004 0.00016 1.82814 A22 1.95593 0.00000 0.00031 0.00026 0.00056 1.95649 A23 1.96046 -0.00010 -0.00088 0.00067 -0.00021 1.96025 A24 1.90748 -0.00019 0.00025 -0.00092 -0.00067 1.90682 A25 1.94078 -0.00008 0.00005 -0.00075 -0.00070 1.94008 A26 1.87178 0.00021 0.00018 0.00061 0.00078 1.87256 A27 2.08496 0.00001 0.00000 0.00049 0.00050 2.08545 A28 2.12795 -0.00002 0.00018 -0.00068 -0.00049 2.12746 A29 2.06566 0.00001 -0.00018 0.00012 -0.00006 2.06559 A30 2.07174 0.00006 -0.00007 0.00027 0.00020 2.07194 A31 2.13454 -0.00006 0.00010 -0.00021 -0.00010 2.13444 A32 2.07516 0.00000 -0.00005 -0.00001 -0.00006 2.07510 A33 2.06536 -0.00002 -0.00003 -0.00006 -0.00009 2.06527 A34 2.09009 0.00009 -0.00010 0.00040 0.00030 2.09040 A35 2.12693 -0.00008 0.00015 -0.00039 -0.00024 2.12669 A36 2.07794 0.00002 0.00010 -0.00012 -0.00002 2.07792 A37 2.06172 -0.00003 -0.00002 -0.00008 -0.00010 2.06162 A38 2.14267 0.00002 -0.00007 0.00020 0.00013 2.14280 A39 2.07542 -0.00002 -0.00033 0.00042 0.00009 2.07550 A40 2.04781 -0.00003 -0.00003 -0.00021 -0.00024 2.04757 A41 2.08926 0.00003 -0.00030 0.00054 0.00024 2.08950 A42 2.14500 0.00001 0.00036 -0.00036 -0.00000 2.14500 A43 2.22153 -0.00002 -0.00096 0.00105 0.00009 2.22162 A44 2.04702 0.00002 0.00049 -0.00052 -0.00003 2.04699 A45 2.01462 0.00000 0.00047 -0.00053 -0.00006 2.01456 A46 1.96858 -0.00003 0.00026 -0.00035 -0.00009 1.96849 A47 2.19489 0.00002 -0.00056 0.00072 0.00016 2.19505 A48 2.11819 0.00001 0.00025 -0.00031 -0.00006 2.11813 A49 1.95151 0.00005 0.00005 0.00012 0.00018 1.95169 A50 2.10210 -0.00004 0.00001 -0.00010 -0.00008 2.10202 A51 2.22946 -0.00001 -0.00003 -0.00008 -0.00011 2.22935 A52 1.99872 -0.00005 0.00005 -0.00015 -0.00010 1.99861 A53 2.09935 0.00005 -0.00003 0.00020 0.00017 2.09952 A54 2.18503 -0.00000 -0.00004 -0.00003 -0.00007 2.18496 A55 2.12071 -0.00002 0.00000 -0.00006 -0.00005 2.12066 A56 2.07898 0.00001 -0.00003 0.00006 0.00004 2.07901 A57 2.08350 0.00001 0.00002 -0.00001 0.00002 2.08351 A58 2.10351 -0.00000 -0.00002 0.00002 0.00000 2.10352 A59 2.10790 0.00002 0.00002 0.00008 0.00010 2.10800 A60 2.07170 -0.00001 0.00000 -0.00010 -0.00010 2.07160 A61 2.08763 -0.00003 0.00001 -0.00010 -0.00008 2.08755 A62 2.10142 -0.00000 -0.00001 -0.00003 -0.00004 2.10138 A63 2.09413 0.00003 -0.00000 0.00012 0.00012 2.09425 A64 2.10040 0.00003 -0.00000 0.00012 0.00012 2.10052 A65 2.09084 -0.00003 0.00000 -0.00011 -0.00010 2.09073 A66 2.09195 -0.00000 -0.00000 -0.00002 -0.00002 2.09193 A67 2.08679 -0.00002 0.00000 -0.00009 -0.00009 2.08670 A68 2.09358 0.00003 -0.00001 0.00013 0.00012 2.09370 A69 2.10281 -0.00000 0.00000 -0.00004 -0.00003 2.10278 A70 2.10453 0.00001 -0.00002 0.00005 0.00003 2.10456 A71 2.07937 0.00001 0.00000 0.00005 0.00005 2.07942 A72 2.09928 -0.00002 0.00001 -0.00010 -0.00009 2.09920 A73 3.14127 0.00005 0.00013 0.00077 0.00090 3.14217 A74 3.14305 -0.00011 -0.00115 -0.00274 -0.00389 3.13916 D1 -0.00763 -0.00001 0.00340 -0.00447 -0.00107 -0.00870 D2 3.07482 -0.00001 0.00252 -0.00327 -0.00075 3.07407 D3 0.00097 0.00001 -0.00347 0.00427 0.00081 0.00178 D4 3.12739 0.00000 -0.00095 0.00115 0.00020 3.12759 D5 -2.88182 0.00004 -0.00100 0.00259 0.00159 -2.88024 D6 -0.81582 -0.00010 -0.00047 0.00164 0.00118 -0.81464 D7 1.29282 0.00010 -0.00065 0.00310 0.00245 1.29527 D8 0.00266 0.00005 0.00145 -0.00051 0.00095 0.00361 D9 3.13549 0.00001 -0.00014 0.00041 0.00027 3.13576 D10 -0.01015 -0.00004 -0.00094 0.00018 -0.00076 -0.01091 D11 3.13020 -0.00000 -0.00039 0.00043 0.00005 3.13024 D12 -0.01177 0.00001 0.00064 -0.00045 0.00020 -0.01158 D13 -3.03216 0.00002 0.00018 0.00037 0.00056 -3.03160 D14 0.00564 -0.00004 -0.00132 0.00060 -0.00072 0.00491 D15 -3.12735 0.00000 0.00024 -0.00030 -0.00006 -3.12741 D16 0.01453 0.00002 0.00021 0.00018 0.00038 0.01491 D17 -3.12588 -0.00002 -0.00031 -0.00006 -0.00037 -3.12626 D18 3.02261 0.00000 0.00069 -0.00074 -0.00005 3.02257 D19 -0.11780 -0.00003 0.00017 -0.00098 -0.00081 -0.11861 D20 1.75679 -0.00006 -0.00021 -0.00097 -0.00118 1.75561 D21 -0.35358 -0.00000 0.00016 -0.00064 -0.00048 -0.35406 D22 -2.44251 -0.00000 0.00012 -0.00063 -0.00051 -2.44301 D23 -1.23832 -0.00005 -0.00074 -0.00000 -0.00074 -1.23906 D24 2.93450 0.00001 -0.00037 0.00033 -0.00004 2.93446 D25 0.84557 0.00001 -0.00041 0.00034 -0.00007 0.84550 D26 0.01239 0.00001 -0.00233 0.00337 0.00103 0.01343 D27 -3.07300 0.00001 -0.00146 0.00218 0.00072 -3.07228 D28 -0.01186 -0.00001 -0.00035 -0.00006 -0.00041 -0.01227 D29 -3.13957 -0.00001 0.00061 -0.00125 -0.00064 -3.14021 D30 1.20477 0.00010 0.00488 0.00222 0.00710 1.21186 D31 -0.89382 0.00011 0.00432 0.00236 0.00668 -0.88713 D32 -2.95689 0.00002 0.00392 0.00265 0.00656 -2.95033 D33 -2.99683 0.00002 0.00453 0.00176 0.00630 -2.99053 D34 1.18777 0.00004 0.00398 0.00191 0.00589 1.19366 D35 -0.87531 -0.00005 0.00357 0.00219 0.00576 -0.86954 D36 -0.89514 0.00001 0.00460 0.00160 0.00620 -0.88894 D37 -2.99372 0.00003 0.00404 0.00174 0.00578 -2.98794 D38 1.22638 -0.00006 0.00364 0.00203 0.00566 1.23205 D39 -0.08323 0.00002 -0.00098 0.00102 0.00004 -0.08319 D40 -3.11991 0.00004 -0.00102 0.00175 0.00073 -3.11918 D41 1.93502 0.00008 -0.00050 0.00066 0.00016 1.93518 D42 -1.10166 0.00010 -0.00054 0.00139 0.00085 -1.10081 D43 -2.24243 -0.00000 -0.00019 -0.00041 -0.00060 -2.24303 D44 1.00408 0.00002 -0.00024 0.00032 0.00008 1.00416 D45 0.13873 0.00002 -0.00112 0.00277 0.00165 0.14039 D46 -3.00887 0.00000 -0.00100 0.00183 0.00083 -3.00804 D47 -1.90353 -0.00004 -0.00073 0.00278 0.00204 -1.90149 D48 1.23205 -0.00006 -0.00062 0.00184 0.00122 1.23327 D49 2.29515 0.00010 -0.00118 0.00395 0.00277 2.29793 D50 -0.85245 0.00009 -0.00106 0.00301 0.00195 -0.85050 D51 -3.06575 -0.00001 -0.00000 0.00007 0.00007 -3.06568 D52 0.01174 0.00003 -0.00027 0.00109 0.00081 0.01255 D53 -0.02533 -0.00003 0.00006 -0.00068 -0.00062 -0.02595 D54 3.05216 0.00001 -0.00021 0.00033 0.00012 3.05228 D55 0.01791 0.00003 -0.00073 0.00077 0.00004 0.01795 D56 3.10861 0.00001 -0.00016 0.00016 -0.00001 3.10860 D57 -3.01988 0.00005 -0.00079 0.00147 0.00068 -3.01920 D58 0.07082 0.00003 -0.00022 0.00086 0.00064 0.07145 D59 3.13582 0.00002 -0.00043 0.00124 0.00081 3.13664 D60 -0.04885 0.00001 0.00021 0.00001 0.00022 -0.04863 D61 0.05613 -0.00002 -0.00017 0.00027 0.00010 0.05622 D62 -3.12855 -0.00003 0.00047 -0.00096 -0.00050 -3.12905 D63 -3.10489 0.00000 0.00034 -0.00074 -0.00040 -3.10529 D64 0.08003 -0.00001 0.00007 -0.00076 -0.00069 0.07934 D65 0.08038 0.00001 -0.00030 0.00051 0.00021 0.08059 D66 -3.01788 -0.00000 -0.00057 0.00049 -0.00008 -3.01796 D67 -0.03545 -0.00001 0.00014 -0.00037 -0.00023 -0.03568 D68 3.06070 0.00000 0.00043 -0.00035 0.00007 3.06077 D69 3.04973 -0.00003 0.00071 -0.00097 -0.00027 3.04947 D70 -0.03981 -0.00001 0.00012 -0.00033 -0.00021 -0.04001 D71 0.06832 -0.00004 0.00012 -0.00185 -0.00174 0.06659 D72 -3.13713 -0.00003 -0.00084 -0.00055 -0.00139 -3.13852 D73 -3.06735 -0.00002 0.00000 -0.00093 -0.00093 -3.06828 D74 0.01038 -0.00002 -0.00095 0.00037 -0.00058 0.00980 D75 0.00595 -0.00000 0.00301 -0.00343 -0.00042 0.00553 D76 3.13288 -0.00000 0.00199 -0.00218 -0.00019 3.13270 D77 -3.11910 0.00000 0.00026 -0.00003 0.00024 -3.11886 D78 0.00783 0.00001 -0.00075 0.00123 0.00048 0.00830 D79 -2.97700 -0.00000 -0.00059 0.00001 -0.00058 -2.97757 D80 0.16195 -0.00001 -0.00050 -0.00026 -0.00075 0.16120 D81 0.18004 -0.00001 0.00048 -0.00131 -0.00082 0.17922 D82 -2.96420 -0.00001 0.00057 -0.00157 -0.00100 -2.96520 D83 -3.13964 -0.00001 0.00004 -0.00025 -0.00021 -3.13985 D84 0.01506 -0.00001 0.00005 -0.00032 -0.00027 0.01479 D85 0.00461 -0.00000 -0.00005 0.00002 -0.00003 0.00458 D86 -3.12388 -0.00000 -0.00004 -0.00005 -0.00009 -3.12397 D87 3.13969 0.00000 -0.00007 0.00028 0.00021 3.13991 D88 0.00054 0.00001 -0.00008 0.00032 0.00024 0.00078 D89 -0.00449 0.00000 0.00002 0.00003 0.00004 -0.00445 D90 3.13954 0.00000 0.00001 0.00006 0.00007 3.13960 D91 -0.00153 -0.00000 0.00004 -0.00009 -0.00005 -0.00158 D92 -3.13889 0.00000 0.00002 -0.00002 0.00000 -3.13889 D93 3.12723 0.00000 0.00003 -0.00002 0.00001 3.12724 D94 -0.01013 0.00000 0.00001 0.00005 0.00006 -0.01007 D95 -0.00172 0.00000 0.00001 0.00012 0.00012 -0.00160 D96 3.14159 0.00001 0.00000 0.00024 0.00025 -3.14135 D97 3.13566 0.00000 0.00002 0.00005 0.00007 3.13573 D98 -0.00422 0.00001 0.00002 0.00017 0.00019 -0.00402 D99 0.00184 -0.00000 -0.00004 -0.00007 -0.00011 0.00173 D100 3.14147 -0.00000 -0.00001 -0.00002 -0.00003 3.14145 D101 -3.14147 -0.00001 -0.00003 -0.00020 -0.00023 3.14148 D102 -0.00184 -0.00000 -0.00001 -0.00014 -0.00015 -0.00199 D103 0.00129 0.00000 0.00003 0.00000 0.00003 0.00132 D104 3.14042 0.00000 0.00003 -0.00003 0.00000 3.14043 D105 -3.13833 -0.00000 -0.00000 -0.00005 -0.00005 -3.13839 D106 0.00080 -0.00000 0.00001 -0.00009 -0.00008 0.00072 Item Value Threshold Converged? Maximum Force 0.000207 0.000002 NO RMS Force 0.000045 0.000001 NO Maximum Displacement 0.037251 0.000006 NO RMS Displacement 0.006166 0.000004 NO Predicted change in Energy=-2.311979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173879 5.333561 7.761665 2 9 0 -0.077363 7.416490 1.249927 3 9 0 2.967506 10.131280 4.860623 4 8 0 2.665944 5.903906 5.074696 5 1 0 1.716919 5.729636 5.009105 6 7 0 4.853023 6.193432 1.567783 7 7 0 4.827390 8.206031 2.602499 8 7 0 4.673112 7.206626 3.499044 9 7 0 1.856866 7.716537 8.777758 10 7 0 -0.048245 9.151130 15.992529 11 6 0 4.934184 7.546375 1.463788 12 6 0 4.679855 6.018947 2.865183 13 6 0 4.383167 7.490507 4.879467 14 6 0 2.873206 7.296179 5.168521 15 6 0 2.040973 8.086232 4.110867 16 6 0 1.296231 7.385589 3.158741 17 6 0 0.635437 8.101820 2.169691 18 6 0 0.649346 9.499287 2.136784 19 6 0 1.420111 10.186383 3.060332 20 6 0 2.112206 9.475764 4.004947 21 6 0 2.512197 7.828416 6.497683 22 6 0 2.169346 7.105669 7.623469 23 6 0 1.764812 5.493090 9.387489 24 6 0 1.638612 6.841609 9.764816 25 6 0 1.281262 7.314774 11.108998 26 6 0 1.236772 6.441902 12.205150 27 6 0 0.894844 6.910119 13.464906 28 6 0 0.593653 8.267846 13.640942 29 6 0 0.638723 9.150836 12.551969 30 6 0 0.981445 8.672244 11.297611 31 6 0 0.240919 8.754844 14.938137 32 1 0 5.084397 8.060678 0.524330 33 1 0 4.556820 5.081714 3.386722 34 1 0 1.263644 6.302843 3.131467 35 1 0 0.015994 10.002619 1.405296 36 1 0 2.518294 8.906209 6.620148 37 1 0 1.616802 4.616058 10.004253 38 1 0 1.480196 5.391113 12.088350 39 1 0 0.863475 6.233403 14.312229 40 1 0 0.404266 10.200474 12.695393 41 1 0 1.018848 9.344522 10.447293 42 1 0 4.680036 8.518090 5.076510 43 1 0 4.945894 6.811218 5.523889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197876 0.000000 3 F 5.662508 5.447792 0.000000 4 O 2.790559 4.943936 4.243520 0.000000 5 H 2.818203 4.494035 4.578262 0.967119 0.000000 6 N 6.803040 5.089755 5.468511 4.143137 4.678990 7 N 6.473732 5.148731 3.502125 4.010411 4.647507 8 N 5.284361 5.260189 3.649190 2.865045 3.633299 9 N 2.609888 7.778143 4.733756 4.201536 4.262640 10 N 9.341242 14.844330 11.574748 11.709414 11.638644 11 C 7.223509 5.017789 4.699793 4.569604 5.120607 12 C 5.543032 5.214719 4.881107 2.991826 3.668663 13 C 4.223794 5.751118 2.996354 2.346119 3.197866 14 C 3.326457 4.906701 2.853330 1.410739 1.953578 15 C 4.574187 3.622275 2.367027 2.466192 2.542713 16 C 5.115466 2.351868 3.637085 2.782514 2.518533 17 C 6.426525 1.350454 4.098581 4.170472 3.854754 18 C 7.163571 2.377533 3.632159 5.062090 4.858004 19 C 6.798572 3.632120 2.374556 4.893810 4.873234 20 C 5.592367 4.077371 1.376016 3.769504 3.898469 21 C 2.817164 5.866383 2.861897 2.398389 2.693178 22 C 1.777494 6.765083 4.174290 2.861308 2.988821 23 C 1.684069 8.562301 6.591797 4.425041 4.385030 24 C 2.563851 8.705078 6.053016 4.892026 4.884608 25 C 3.990816 9.952763 7.058209 6.349858 6.317528 26 C 4.674521 11.076718 8.399346 7.292142 7.247132 27 C 6.053794 12.264066 9.418359 8.633938 8.577290 28 C 6.758183 12.438340 9.284479 9.124865 9.067129 29 C 6.314690 11.456740 8.095759 8.400107 8.352360 30 C 5.007156 10.181058 6.892607 7.016117 6.981774 31 C 8.181887 13.757165 10.530202 10.549695 10.484090 32 H 8.263613 5.252165 5.250911 5.586271 6.073457 33 H 4.988182 5.611837 5.495127 2.664708 3.334211 34 H 4.817340 2.564898 4.533218 2.429349 2.014833 35 H 8.176796 2.592473 4.546126 6.106241 5.842856 36 H 3.766363 6.147843 2.190552 3.379948 3.650791 37 H 2.419576 9.346167 7.661527 5.201902 5.118748 38 H 4.382319 11.135509 8.770480 7.131641 7.091287 39 H 6.740680 13.149472 10.438067 9.417509 9.355761 40 H 7.152625 11.789029 8.243701 9.036078 8.988352 41 H 4.963316 9.461000 5.968847 6.589049 6.567236 42 H 4.861286 6.203959 2.362573 3.300081 4.069408 43 H 3.856835 6.623157 3.921321 2.494627 3.443995 6 7 8 9 10 6 N 0.000000 7 N 2.263150 0.000000 8 N 2.188310 1.351446 0.000000 9 N 7.954906 6.870039 6.004670 0.000000 10 N 15.519140 14.281385 13.496647 7.598713 0.000000 11 C 1.359359 1.320308 2.079870 7.936813 15.442933 12 C 1.320485 2.207738 1.346257 6.768280 14.300095 13 C 3.587536 2.427734 1.438827 4.650802 12.078710 14 C 4.254532 3.351290 2.456590 3.773093 11.363752 15 C 4.237640 3.170750 2.841864 4.685129 12.110852 16 C 4.074697 3.667645 3.398700 5.656606 13.024242 17 C 4.668218 4.215525 4.344119 6.731038 13.879457 18 C 5.378042 4.398346 4.827291 6.981320 13.877663 19 C 5.473229 3.967487 4.433219 6.243385 13.056399 20 C 4.921945 3.309276 3.458780 5.093113 12.185035 21 C 5.697065 4.546996 3.748067 2.375019 9.922578 22 C 6.686226 5.786721 4.825962 1.342828 8.896224 23 C 8.436547 7.923101 6.787355 2.307371 7.764985 24 C 8.828585 7.957936 6.971464 1.336944 6.853014 25 C 10.249374 9.259045 8.332331 2.434629 5.384112 26 C 11.237997 10.402673 9.390927 3.708939 4.830676 27 C 12.558756 11.624810 10.662158 4.852335 3.507196 28 C 12.969448 11.822672 10.982998 5.054721 2.592718 29 C 12.130907 10.836492 10.100084 4.217317 3.508472 30 C 10.761188 9.519119 8.751804 2.833619 4.830306 31 C 14.373542 13.172126 12.365038 6.452879 1.162928 32 H 2.151497 2.099039 3.122097 8.868735 16.333962 33 H 2.152253 3.232580 2.131054 6.579917 14.024020 34 H 3.916723 4.074582 3.546324 5.850730 13.237852 35 H 6.158990 5.273572 5.821521 7.935248 14.612205 36 H 6.191649 4.686543 4.156093 2.551095 9.720527 37 H 9.172528 8.830728 7.640014 3.342886 7.694069 38 H 11.077094 10.445518 9.341679 4.063189 5.631738 39 H 13.354362 12.518853 11.505888 5.815229 3.488233 40 H 12.636120 11.198587 10.571613 4.860849 3.489556 41 H 10.172314 8.794428 8.136486 2.477894 5.650286 42 H 4.212496 2.497964 2.051434 4.723559 11.912887 43 H 4.005129 3.239455 2.081046 4.577047 11.832542 11 12 13 14 15 11 C 0.000000 12 C 2.088451 0.000000 13 C 3.460290 2.512141 0.000000 14 C 4.246797 3.193849 1.549612 0.000000 15 C 3.958428 3.576185 2.536042 1.560586 0.000000 16 C 4.016643 3.660983 3.535687 2.556181 1.397171 17 C 4.391588 4.602106 4.664983 3.827486 2.396651 18 C 4.756745 5.374786 5.049645 4.357828 2.798276 19 C 4.676249 5.294481 4.399625 3.861247 2.428935 20 C 4.259530 4.454376 3.140588 2.585269 1.395382 21 C 5.593360 4.600867 2.496665 1.476575 2.446510 22 C 6.766108 5.488615 3.546639 2.560953 3.649158 23 C 8.777582 7.163412 5.582806 4.720101 5.885863 24 C 8.959049 7.584910 5.640947 4.780876 5.803285 25 C 10.316374 9.010555 6.961305 6.150114 7.081394 26 C 11.413482 9.963367 8.041455 7.274740 8.298672 27 C 12.678641 11.290466 9.285204 8.537737 9.497099 28 C 12.947734 11.741872 9.577479 8.827367 9.641060 29 C 11.998878 10.953233 8.697405 7.933976 8.622754 30 C 10.658133 9.582487 7.359401 6.560339 7.288024 31 C 14.319401 13.150875 10.951421 10.222624 10.996227 32 H 1.081505 3.132398 4.447925 5.200225 4.703864 33 H 3.148751 1.079604 2.839141 3.303516 3.985097 34 H 4.219051 3.438313 3.767953 2.779748 2.178060 35 H 5.497741 6.304959 6.119867 5.445213 3.884996 36 H 5.854377 5.206572 2.917522 2.196675 2.682665 37 H 9.619321 7.894093 6.494510 5.669735 6.852301 38 H 11.377896 9.782577 8.050012 7.311210 8.439098 39 H 13.541677 12.068372 10.146208 9.422096 10.434906 40 H 12.398119 11.506470 9.179558 8.437084 8.991268 41 H 9.963261 9.052669 6.764371 5.958170 6.540514 42 H 3.749744 3.337017 1.087605 2.183156 2.843171 43 H 4.126138 2.786967 1.092417 2.158126 3.472875 16 17 18 19 20 16 C 0.000000 17 C 1.388472 0.000000 18 C 2.435277 1.397924 0.000000 19 C 2.805259 2.398824 1.385323 0.000000 20 C 2.398064 2.727037 2.372877 1.369771 0.000000 21 C 3.580950 4.725303 5.027868 4.309065 3.014544 22 C 4.557903 5.752293 6.176043 5.556471 4.326004 23 C 6.526747 7.757420 8.358624 7.885349 6.704784 24 C 6.637271 7.764046 8.138105 7.495690 6.351311 25 C 7.950587 8.997096 9.255919 8.546722 7.471807 26 C 9.095691 10.189571 10.538721 9.883443 8.787151 27 C 10.324932 11.360868 11.622839 10.920850 9.877010 28 C 10.542700 11.472528 11.570012 10.784856 9.829418 29 C 9.580248 10.435140 10.421018 9.579881 8.679189 30 C 8.245955 9.152269 9.204077 8.386764 7.423423 31 C 11.905576 12.791220 12.829484 12.021733 11.115579 32 H 4.663268 4.743643 4.933486 4.937299 4.790729 33 H 3.998906 5.097003 6.028734 6.000259 5.066163 34 H 1.083580 2.134473 3.403529 3.887342 3.398596 35 H 3.400356 2.140339 1.090667 2.178177 3.380809 36 H 3.973294 4.898853 4.893390 3.939181 2.707135 37 H 7.391489 8.630989 9.310153 8.904226 7.736526 38 H 9.151487 10.317042 10.798197 10.222688 9.078834 39 H 11.221190 12.287563 12.607668 11.939057 10.877146 40 H 9.983332 10.735371 10.584703 9.688475 8.886288 41 H 7.552308 8.379141 8.320159 7.445599 6.535785 42 H 4.050992 4.998165 5.084407 4.180345 2.942641 43 H 4.386783 5.612159 6.095778 5.467357 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.381052 0.000000 23 C 3.789896 2.424010 0.000000 24 C 3.522939 2.221885 1.405989 0.000000 25 C 4.800340 3.602962 2.552635 1.469154 0.000000 26 C 6.010350 4.722508 3.019649 2.505289 1.401939 27 C 7.211193 5.982055 4.403424 3.774726 2.421438 28 C 7.409457 6.327989 5.211789 4.260334 2.791395 29 C 6.474032 5.551184 4.965996 3.755068 2.422013 30 C 5.108283 4.167084 3.790679 2.476400 1.402922 31 C 8.789667 7.742286 6.615964 5.690103 4.221187 32 H 6.507773 7.733521 9.806516 9.937109 11.271887 33 H 4.626330 5.267489 6.631270 7.231406 8.680402 34 H 3.900983 4.652194 6.328087 6.665747 8.041475 35 H 6.073762 7.189917 9.333254 9.083306 10.148263 36 H 1.084745 2.090541 4.458171 3.863334 4.920639 37 H 4.839113 3.488782 1.082354 2.238499 2.935322 38 H 6.185551 4.832163 2.717730 2.743692 2.167758 39 H 8.144292 6.870638 5.060982 4.652926 3.406552 40 H 6.962876 6.198205 5.912088 4.625351 3.407790 41 H 4.486434 3.782869 4.063641 2.667295 2.150952 42 H 2.682333 3.845192 6.019443 5.834472 7.027842 43 H 2.811734 3.493445 5.175340 5.378150 6.698996 26 27 28 29 30 26 C 0.000000 27 C 1.386769 0.000000 28 C 2.410223 1.401830 0.000000 29 C 2.795760 2.433077 1.402699 0.000000 30 C 2.421414 2.794593 2.409382 1.385613 0.000000 31 C 3.716268 2.449702 1.429792 2.451297 3.715997 32 H 12.404282 13.650445 13.865612 12.869211 11.544341 33 H 9.520372 10.877634 11.445835 10.766197 9.394539 34 H 9.074788 10.357836 10.712572 9.861413 8.507621 35 H 11.437038 12.480790 12.371505 11.196502 10.027955 36 H 6.237575 7.312364 7.307755 6.227289 4.929026 37 H 2.884800 4.214268 5.254321 5.292609 4.304543 38 H 1.084921 2.131882 3.387048 3.880533 3.411721 39 H 2.150025 1.084843 2.159257 3.414739 3.879405 40 H 3.880757 3.414565 2.159857 1.085026 2.149981 41 H 3.400405 3.879134 3.396971 2.147480 1.084619 42 H 8.184384 9.342293 9.492663 8.521448 7.239160 43 H 7.650701 8.915186 9.324715 8.568515 7.246802 31 32 33 34 35 31 C 0.000000 32 H 15.221662 0.000000 33 H 12.866782 4.164836 0.000000 34 H 12.101890 4.948263 3.521550 0.000000 35 H 13.592105 5.498722 6.982868 4.269033 0.000000 36 H 8.625444 6.667744 5.407161 4.530184 5.887130 37 H 6.585272 10.665766 7.256188 7.085560 10.272277 38 H 4.579495 12.403363 9.234699 9.005771 11.727639 39 H 2.671516 14.534830 11.590249 11.188137 13.472718 40 H 2.673282 13.214277 11.405996 10.363336 11.298503 41 H 4.595713 10.800100 8.974433 7.926731 9.121212 42 H 10.817279 4.592937 3.831350 4.512455 6.118409 43 H 10.702455 5.155184 2.776696 4.420531 7.172988 36 37 38 39 40 36 H 0.000000 37 H 5.538072 0.000000 38 H 6.582916 2.227742 0.000000 39 H 8.309658 4.662827 2.456712 0.000000 40 H 6.561466 6.316500 4.965489 4.308444 0.000000 41 H 4.133702 4.786670 4.305271 4.963964 2.482804 42 H 2.684508 6.992275 8.317624 10.251071 8.897191 43 H 3.388807 5.997937 7.557772 9.707468 9.140236 41 42 43 41 H 0.000000 42 H 6.552298 0.000000 43 H 6.788169 1.784444 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398883 0.0578324 0.0549758 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.4064477295 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.3616575043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.000929 -0.001413 0.001003 Rot= 1.000000 0.000038 0.000009 -0.000025 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= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3379. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1918 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3379. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3138 3017. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59122330 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000020459 0.000035908 0.000052871 2 9 -0.000007882 -0.000038658 -0.000050757 3 9 -0.000032474 0.000018805 -0.000044051 4 8 -0.000037311 0.000005695 -0.000038468 5 1 0.000023967 0.000017521 0.000013178 6 7 -0.000038486 0.000106534 -0.000058480 7 7 0.000026496 -0.000201452 -0.000109965 8 7 0.000092547 -0.000083435 0.000105385 9 7 0.000039157 0.000031172 0.000019314 10 7 0.000078317 0.000010028 0.000040793 11 6 0.000059143 0.000141788 -0.000214399 12 6 -0.000025625 0.000024691 0.000198205 13 6 -0.000013384 0.000012011 0.000016629 14 6 -0.000179917 0.000056395 0.000080608 15 6 0.000036633 -0.000065866 -0.000013560 16 6 0.000058619 0.000032890 0.000011843 17 6 -0.000030050 0.000073713 0.000018584 18 6 0.000001066 -0.000072719 0.000010180 19 6 -0.000013470 0.000078232 0.000032581 20 6 0.000032469 -0.000003959 0.000019676 21 6 0.000008146 -0.000079693 0.000002661 22 6 0.000005472 -0.000044373 -0.000053495 23 6 -0.000014546 -0.000012673 -0.000100513 24 6 -0.000009949 0.000010934 0.000084132 25 6 -0.000005345 0.000027895 -0.000006149 26 6 0.000006374 -0.000020201 -0.000053899 27 6 -0.000006519 0.000034800 0.000050303 28 6 0.000080788 -0.000028360 -0.000002227 29 6 -0.000008837 0.000033158 0.000043295 30 6 0.000022770 -0.000066690 -0.000038794 31 6 -0.000158168 -0.000008610 -0.000051882 32 1 0.000006124 0.000004328 -0.000030663 33 1 0.000002037 0.000004603 0.000035848 34 1 -0.000013105 -0.000010158 0.000048766 35 1 -0.000001281 -0.000003926 -0.000012006 36 1 -0.000026510 -0.000014683 0.000007987 37 1 -0.000000482 -0.000012325 -0.000005759 38 1 -0.000007571 0.000003182 0.000002177 39 1 0.000003013 0.000002533 -0.000006924 40 1 0.000005937 -0.000010193 -0.000001995 41 1 -0.000003960 0.000006103 -0.000001308 42 1 0.000033443 -0.000002850 -0.000014278 43 1 -0.000008109 0.000007902 0.000014557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214399 RMS 0.000055485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207347 RMS 0.000046935 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= -5.22D-07 DEPred=-2.31D-06 R= 2.26D-01 Trust test= 2.26D-01 RLast= 2.07D-02 DXMaxT set to 3.84D-01 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00370 0.00667 0.01049 0.01161 0.01224 Eigenvalues --- 0.01327 0.01453 0.01569 0.01690 0.01783 Eigenvalues --- 0.01792 0.01833 0.01983 0.02020 0.02052 Eigenvalues --- 0.02063 0.02084 0.02122 0.02132 0.02143 Eigenvalues --- 0.02148 0.02166 0.02167 0.02182 0.02197 Eigenvalues --- 0.02199 0.02204 0.02239 0.02284 0.02326 Eigenvalues --- 0.02341 0.02461 0.02493 0.02521 0.02890 Eigenvalues --- 0.03242 0.05448 0.05501 0.06406 0.07161 Eigenvalues --- 0.07863 0.08450 0.09210 0.11629 0.12752 Eigenvalues --- 0.15766 0.15951 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16020 0.16069 Eigenvalues --- 0.16218 0.17320 0.19469 0.22038 0.22322 Eigenvalues --- 0.22700 0.22951 0.23292 0.23451 0.23572 Eigenvalues --- 0.23708 0.24022 0.24819 0.24872 0.24955 Eigenvalues --- 0.24992 0.25049 0.25482 0.25596 0.25894 Eigenvalues --- 0.27007 0.28393 0.29340 0.32766 0.34361 Eigenvalues --- 0.34426 0.34871 0.34902 0.35092 0.35240 Eigenvalues --- 0.35300 0.35312 0.35375 0.35516 0.35640 Eigenvalues --- 0.35731 0.35801 0.35951 0.37060 0.37325 Eigenvalues --- 0.40606 0.40920 0.41323 0.41560 0.42314 Eigenvalues --- 0.43224 0.43591 0.44305 0.45327 0.45477 Eigenvalues --- 0.46199 0.46522 0.46694 0.46733 0.48183 Eigenvalues --- 0.48474 0.49577 0.51273 0.51313 0.52264 Eigenvalues --- 0.53188 0.53847 0.54222 0.55795 0.56580 Eigenvalues --- 0.60161 0.68261 1.26125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.57971304D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59891 0.55553 -0.15749 -0.01406 0.01665 RFO-DIIS coefs: 0.00046 Iteration 1 RMS(Cart)= 0.00352916 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35898 -0.00004 -0.00005 -0.00000 -0.00006 3.35892 R2 3.18243 -0.00007 0.00009 -0.00026 -0.00017 3.18226 R3 2.55199 0.00006 -0.00003 0.00012 0.00009 2.55208 R4 2.60029 -0.00004 -0.00011 0.00016 0.00005 2.60035 R5 1.82759 -0.00003 0.00003 -0.00009 -0.00006 1.82753 R6 2.66591 -0.00002 -0.00010 0.00011 0.00001 2.66592 R7 2.56882 -0.00001 0.00000 0.00000 0.00001 2.56882 R8 2.49535 0.00021 -0.00007 0.00022 0.00015 2.49551 R9 2.55386 0.00012 -0.00006 0.00013 0.00008 2.55394 R10 2.49502 0.00001 -0.00001 0.00002 0.00001 2.49503 R11 2.54406 -0.00012 0.00003 -0.00013 -0.00010 2.54396 R12 2.71899 0.00010 -0.00002 0.00013 0.00011 2.71910 R13 2.53758 0.00003 -0.00006 0.00014 0.00009 2.53766 R14 2.52646 0.00003 0.00002 -0.00001 0.00002 2.52647 R15 2.19762 0.00002 -0.00001 0.00002 0.00001 2.19763 R16 2.04375 0.00003 -0.00002 0.00005 0.00003 2.04378 R17 2.04016 0.00001 0.00002 -0.00002 -0.00000 2.04015 R18 2.92834 0.00014 0.00001 0.00020 0.00022 2.92856 R19 2.05528 0.00000 -0.00000 -0.00000 -0.00000 2.05527 R20 2.06437 -0.00000 -0.00000 0.00001 0.00000 2.06437 R21 2.94908 -0.00003 0.00036 -0.00058 -0.00022 2.94886 R22 2.79032 -0.00006 -0.00000 -0.00007 -0.00007 2.79025 R23 2.64027 -0.00006 0.00002 -0.00009 -0.00006 2.64021 R24 2.63689 0.00005 0.00010 -0.00010 -0.00001 2.63688 R25 2.62383 0.00001 -0.00002 0.00003 0.00001 2.62384 R26 2.04767 0.00001 0.00000 0.00000 0.00000 2.04767 R27 2.64169 -0.00004 0.00000 -0.00007 -0.00006 2.64163 R28 2.61788 0.00005 -0.00008 0.00022 0.00014 2.61802 R29 2.06106 0.00001 0.00000 0.00000 0.00001 2.06107 R30 2.58849 0.00003 0.00001 0.00004 0.00005 2.58854 R31 2.60981 -0.00004 0.00005 -0.00010 -0.00005 2.60976 R32 2.04987 -0.00001 -0.00002 0.00002 -0.00001 2.04987 R33 2.65693 0.00003 -0.00006 0.00015 0.00009 2.65702 R34 2.04535 0.00001 -0.00001 0.00002 0.00001 2.04537 R35 2.77630 -0.00003 -0.00001 -0.00002 -0.00003 2.77627 R36 2.64928 -0.00001 -0.00000 -0.00001 -0.00001 2.64927 R37 2.65114 -0.00004 0.00001 -0.00006 -0.00005 2.65108 R38 2.62061 0.00004 -0.00002 0.00008 0.00006 2.62067 R39 2.05020 -0.00001 0.00001 -0.00004 -0.00002 2.05018 R40 2.64908 -0.00002 0.00001 -0.00004 -0.00003 2.64904 R41 2.05006 -0.00001 0.00001 -0.00003 -0.00002 2.05004 R42 2.65072 -0.00001 -0.00001 0.00001 0.00000 2.65072 R43 2.70191 0.00001 0.00001 -0.00001 0.00000 2.70192 R44 2.61843 0.00004 -0.00001 0.00005 0.00004 2.61847 R45 2.05040 -0.00001 0.00001 -0.00003 -0.00002 2.05038 R46 2.04963 0.00001 0.00000 0.00000 0.00000 2.04964 A1 1.55079 0.00001 -0.00000 0.00004 0.00003 1.55083 A2 1.90341 -0.00002 0.00003 -0.00008 -0.00005 1.90336 A3 1.78699 0.00010 -0.00013 0.00029 0.00016 1.78714 A4 1.78433 0.00019 -0.00022 0.00052 0.00031 1.78463 A5 1.91716 -0.00010 0.00013 -0.00030 -0.00017 1.91699 A6 2.11013 0.00019 0.00001 0.00028 0.00028 2.11042 A7 2.24822 -0.00009 -0.00013 0.00001 -0.00012 2.24810 A8 1.95510 -0.00002 -0.00002 0.00003 0.00001 1.95512 A9 2.01137 -0.00019 0.00022 -0.00052 -0.00030 2.01106 A10 2.15082 0.00008 -0.00009 0.00021 0.00012 2.15094 A11 2.12095 0.00011 -0.00012 0.00031 0.00019 2.12114 A12 1.92483 -0.00001 0.00000 0.00002 0.00002 1.92485 A13 2.21968 0.00004 -0.00006 0.00016 0.00010 2.21978 A14 2.13868 -0.00003 0.00005 -0.00017 -0.00012 2.13856 A15 1.92898 0.00011 0.00005 0.00016 0.00021 1.92920 A16 1.88097 -0.00002 0.00028 -0.00027 0.00001 1.88098 A17 1.91715 -0.00005 -0.00037 0.00026 -0.00011 1.91704 A18 1.92907 0.00003 0.00023 -0.00005 0.00019 1.92926 A19 1.89012 -0.00007 -0.00020 -0.00000 -0.00021 1.88991 A20 1.91774 0.00001 0.00000 -0.00010 -0.00009 1.91765 A21 1.82814 -0.00001 -0.00024 0.00018 -0.00006 1.82809 A22 1.95649 -0.00005 -0.00017 0.00007 -0.00010 1.95639 A23 1.96025 -0.00003 0.00008 -0.00040 -0.00032 1.95993 A24 1.90682 0.00005 0.00033 -0.00022 0.00011 1.90693 A25 1.94008 -0.00002 0.00024 -0.00036 -0.00012 1.93995 A26 1.87256 0.00006 -0.00021 0.00068 0.00047 1.87303 A27 2.08545 -0.00014 -0.00025 0.00014 -0.00011 2.08534 A28 2.12746 0.00015 0.00025 -0.00006 0.00019 2.12765 A29 2.06559 -0.00001 0.00002 -0.00007 -0.00005 2.06554 A30 2.07194 0.00004 0.00001 0.00005 0.00006 2.07200 A31 2.13444 -0.00005 -0.00001 -0.00009 -0.00010 2.13434 A32 2.07510 0.00001 -0.00001 0.00008 0.00007 2.07517 A33 2.06527 -0.00000 0.00002 -0.00003 -0.00001 2.06526 A34 2.09040 0.00002 -0.00004 0.00012 0.00008 2.09048 A35 2.12669 -0.00002 0.00002 -0.00009 -0.00007 2.12663 A36 2.07792 0.00002 -0.00007 0.00021 0.00014 2.07805 A37 2.06162 -0.00002 0.00006 -0.00018 -0.00012 2.06150 A38 2.14280 -0.00000 0.00000 -0.00001 -0.00001 2.14279 A39 2.07550 -0.00002 0.00016 -0.00037 -0.00021 2.07529 A40 2.04757 0.00006 0.00022 -0.00026 -0.00003 2.04754 A41 2.08950 -0.00005 -0.00012 0.00003 -0.00008 2.08942 A42 2.14500 -0.00001 -0.00013 0.00026 0.00013 2.14513 A43 2.22162 -0.00011 0.00007 -0.00033 -0.00026 2.22136 A44 2.04699 0.00007 -0.00001 0.00015 0.00015 2.04713 A45 2.01456 0.00004 -0.00006 0.00017 0.00011 2.01467 A46 1.96849 0.00001 0.00003 -0.00005 -0.00002 1.96847 A47 2.19505 -0.00006 0.00000 -0.00009 -0.00009 2.19496 A48 2.11813 0.00005 -0.00004 0.00015 0.00011 2.11824 A49 1.95169 0.00002 -0.00004 0.00010 0.00006 1.95175 A50 2.10202 -0.00002 -0.00000 -0.00004 -0.00004 2.10197 A51 2.22935 0.00000 0.00005 -0.00006 -0.00001 2.22935 A52 1.99861 -0.00002 0.00003 -0.00011 -0.00008 1.99853 A53 2.09952 -0.00000 -0.00006 0.00011 0.00005 2.09957 A54 2.18496 0.00003 0.00002 0.00001 0.00003 2.18499 A55 2.12066 0.00001 -0.00001 0.00003 0.00002 2.12068 A56 2.07901 -0.00001 0.00001 -0.00004 -0.00003 2.07898 A57 2.08351 0.00001 -0.00000 0.00001 0.00001 2.08352 A58 2.10352 -0.00001 -0.00000 -0.00001 -0.00001 2.10351 A59 2.10800 0.00001 -0.00002 0.00005 0.00003 2.10803 A60 2.07160 -0.00000 0.00002 -0.00004 -0.00002 2.07158 A61 2.08755 -0.00000 0.00001 -0.00002 -0.00001 2.08754 A62 2.10138 -0.00000 -0.00000 -0.00000 -0.00000 2.10138 A63 2.09425 0.00000 -0.00001 0.00002 0.00002 2.09426 A64 2.10052 0.00000 -0.00001 0.00003 0.00002 2.10054 A65 2.09073 0.00001 0.00002 -0.00003 -0.00001 2.09073 A66 2.09193 -0.00001 -0.00001 -0.00000 -0.00001 2.09191 A67 2.08670 -0.00001 0.00001 -0.00003 -0.00002 2.08668 A68 2.09370 0.00000 -0.00001 0.00003 0.00002 2.09372 A69 2.10278 0.00000 0.00000 0.00000 0.00000 2.10278 A70 2.10456 0.00001 -0.00000 0.00001 0.00001 2.10457 A71 2.07942 0.00000 0.00000 0.00002 0.00002 2.07944 A72 2.09920 -0.00001 0.00000 -0.00003 -0.00003 2.09917 A73 3.14217 -0.00003 -0.00043 0.00012 -0.00030 3.14187 A74 3.13916 0.00015 0.00204 0.00071 0.00275 3.14191 D1 -0.00870 0.00003 0.00014 0.00059 0.00073 -0.00796 D2 3.07407 0.00003 0.00006 0.00077 0.00083 3.07491 D3 0.00178 -0.00003 -0.00013 -0.00059 -0.00072 0.00106 D4 3.12759 -0.00001 -0.00004 -0.00019 -0.00023 3.12737 D5 -2.88024 -0.00003 -0.00045 0.00035 -0.00010 -2.88034 D6 -0.81464 -0.00000 -0.00029 0.00024 -0.00005 -0.81469 D7 1.29527 0.00002 -0.00063 0.00089 0.00026 1.29553 D8 0.00361 -0.00002 -0.00070 0.00070 0.00000 0.00361 D9 3.13576 -0.00001 -0.00002 -0.00004 -0.00006 3.13570 D10 -0.01091 0.00002 0.00050 -0.00040 0.00011 -0.01080 D11 3.13024 0.00001 0.00016 -0.00015 0.00001 3.13026 D12 -0.01158 0.00000 -0.00023 0.00040 0.00017 -0.01141 D13 -3.03160 0.00002 -0.00025 0.00053 0.00027 -3.03133 D14 0.00491 0.00001 0.00059 -0.00070 -0.00011 0.00481 D15 -3.12741 -0.00000 -0.00008 0.00003 -0.00004 -3.12745 D16 0.01491 -0.00002 -0.00018 -0.00000 -0.00019 0.01473 D17 -3.12626 -0.00001 0.00014 -0.00024 -0.00010 -3.12636 D18 3.02257 -0.00001 -0.00015 -0.00012 -0.00026 3.02230 D19 -0.11861 0.00000 0.00018 -0.00035 -0.00017 -0.11878 D20 1.75561 0.00006 0.00071 -0.00014 0.00057 1.75619 D21 -0.35406 -0.00003 0.00022 -0.00001 0.00021 -0.35385 D22 -2.44301 0.00001 0.00025 0.00012 0.00038 -2.44263 D23 -1.23906 0.00007 0.00066 0.00003 0.00069 -1.23837 D24 2.93446 -0.00002 0.00017 0.00016 0.00033 2.93478 D25 0.84550 0.00002 0.00021 0.00029 0.00050 0.84600 D26 0.01343 -0.00002 -0.00012 -0.00042 -0.00054 0.01289 D27 -3.07228 -0.00002 -0.00004 -0.00058 -0.00062 -3.07290 D28 -0.01227 0.00001 0.00002 -0.00003 -0.00002 -0.01229 D29 -3.14021 0.00001 0.00013 0.00003 0.00016 -3.14005 D30 1.21186 -0.00006 -0.00361 0.00007 -0.00353 1.20833 D31 -0.88713 -0.00002 -0.00344 -0.00000 -0.00344 -0.89057 D32 -2.95033 -0.00011 -0.00353 -0.00049 -0.00402 -2.95435 D33 -2.99053 0.00000 -0.00308 -0.00019 -0.00326 -2.99379 D34 1.19366 0.00004 -0.00291 -0.00027 -0.00317 1.19048 D35 -0.86954 -0.00005 -0.00300 -0.00075 -0.00375 -0.87329 D36 -0.88894 -0.00002 -0.00306 -0.00034 -0.00339 -0.89234 D37 -2.98794 0.00002 -0.00289 -0.00041 -0.00330 -2.99124 D38 1.23205 -0.00007 -0.00298 -0.00090 -0.00388 1.22817 D39 -0.08319 -0.00000 -0.00067 0.00095 0.00028 -0.08291 D40 -3.11918 -0.00001 -0.00094 0.00089 -0.00006 -3.11924 D41 1.93518 -0.00001 -0.00086 0.00109 0.00023 1.93541 D42 -1.10081 -0.00002 -0.00114 0.00102 -0.00011 -1.10093 D43 -2.24303 0.00003 -0.00051 0.00093 0.00042 -2.24261 D44 1.00416 0.00002 -0.00078 0.00087 0.00008 1.00424 D45 0.14039 0.00001 -0.00043 0.00079 0.00036 0.14075 D46 -3.00804 0.00000 -0.00021 0.00041 0.00020 -3.00784 D47 -1.90149 0.00005 -0.00034 0.00105 0.00072 -1.90077 D48 1.23327 0.00005 -0.00012 0.00067 0.00056 1.23382 D49 2.29793 -0.00004 -0.00075 0.00110 0.00036 2.29828 D50 -0.85050 -0.00004 -0.00052 0.00072 0.00020 -0.85031 D51 -3.06568 -0.00002 -0.00006 -0.00025 -0.00031 -3.06599 D52 0.01255 -0.00000 -0.00020 0.00036 0.00015 0.01270 D53 -0.02595 0.00000 0.00022 -0.00019 0.00003 -0.02592 D54 3.05228 0.00002 0.00008 0.00042 0.00050 3.05277 D55 0.01795 0.00000 0.00054 -0.00039 0.00015 0.01810 D56 3.10860 0.00001 -0.00002 0.00051 0.00049 3.10910 D57 -3.01920 -0.00000 0.00028 -0.00046 -0.00018 -3.01938 D58 0.07145 0.00001 -0.00027 0.00043 0.00016 0.07162 D59 3.13664 -0.00002 -0.00005 -0.00007 -0.00012 3.13652 D60 -0.04863 -0.00001 -0.00010 0.00003 -0.00008 -0.04871 D61 0.05622 -0.00003 0.00009 -0.00066 -0.00057 0.05566 D62 -3.12905 -0.00002 0.00003 -0.00055 -0.00052 -3.12957 D63 -3.10529 0.00001 -0.00004 0.00004 0.00000 -3.10529 D64 0.07934 0.00000 0.00014 -0.00024 -0.00010 0.07924 D65 0.08059 -0.00000 0.00001 -0.00005 -0.00004 0.08055 D66 -3.01796 -0.00000 0.00020 -0.00034 -0.00014 -3.01810 D67 -0.03568 0.00001 -0.00005 0.00026 0.00021 -0.03546 D68 3.06077 0.00001 -0.00024 0.00055 0.00031 3.06108 D69 3.04947 -0.00000 -0.00038 0.00044 0.00007 3.04953 D70 -0.04001 -0.00002 0.00018 -0.00047 -0.00028 -0.04030 D71 0.06659 -0.00002 0.00064 -0.00134 -0.00070 0.06589 D72 -3.13852 -0.00002 0.00056 -0.00115 -0.00060 -3.13912 D73 -3.06828 -0.00002 0.00042 -0.00096 -0.00054 -3.06882 D74 0.00980 -0.00002 0.00034 -0.00078 -0.00044 0.00936 D75 0.00553 0.00002 0.00009 0.00050 0.00059 0.00612 D76 3.13270 0.00001 -0.00003 0.00044 0.00040 3.13310 D77 -3.11886 -0.00000 -0.00001 0.00006 0.00006 -3.11881 D78 0.00830 -0.00000 -0.00013 -0.00000 -0.00013 0.00817 D79 -2.97757 -0.00001 0.00014 -0.00061 -0.00047 -2.97804 D80 0.16120 -0.00001 0.00022 -0.00074 -0.00052 0.16067 D81 0.17922 -0.00000 0.00027 -0.00054 -0.00027 0.17895 D82 -2.96520 -0.00000 0.00035 -0.00067 -0.00033 -2.96552 D83 -3.13985 -0.00000 0.00007 -0.00015 -0.00008 -3.13993 D84 0.01479 -0.00000 0.00008 -0.00020 -0.00012 0.01467 D85 0.00458 -0.00000 -0.00001 -0.00002 -0.00003 0.00455 D86 -3.12397 -0.00000 0.00000 -0.00007 -0.00007 -3.12404 D87 3.13991 0.00000 -0.00007 0.00013 0.00007 3.13997 D88 0.00078 0.00000 -0.00007 0.00016 0.00009 0.00086 D89 -0.00445 0.00000 0.00001 0.00000 0.00001 -0.00444 D90 3.13960 0.00000 0.00001 0.00003 0.00003 3.13964 D91 -0.00158 0.00000 0.00003 0.00001 0.00004 -0.00153 D92 -3.13889 -0.00000 -0.00001 -0.00000 -0.00001 -3.13890 D93 3.12724 0.00000 0.00002 0.00006 0.00008 3.12732 D94 -0.01007 0.00000 -0.00002 0.00005 0.00003 -0.01004 D95 -0.00160 -0.00000 -0.00006 0.00001 -0.00005 -0.00165 D96 -3.14135 -0.00001 -0.00013 0.00003 -0.00009 -3.14144 D97 3.13573 -0.00000 -0.00001 0.00002 0.00001 3.13574 D98 -0.00402 -0.00000 -0.00009 0.00005 -0.00004 -0.00406 D99 0.00173 0.00000 0.00006 -0.00003 0.00003 0.00176 D100 3.14145 0.00000 0.00000 0.00001 0.00002 3.14146 D101 3.14148 0.00001 0.00013 -0.00005 0.00008 3.14156 D102 -0.00199 0.00000 0.00007 -0.00001 0.00006 -0.00193 D103 0.00132 -0.00000 -0.00003 0.00002 -0.00001 0.00131 D104 3.14043 -0.00000 -0.00003 -0.00000 -0.00004 3.14039 D105 -3.13839 0.00000 0.00002 -0.00002 0.00000 -3.13838 D106 0.00072 -0.00000 0.00002 -0.00004 -0.00002 0.00070 Item Value Threshold Converged? Maximum Force 0.000207 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.021309 0.000006 NO RMS Displacement 0.003530 0.000004 NO Predicted change in Energy=-1.272991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174563 5.335740 7.760045 2 9 0 -0.078016 7.416498 1.249431 3 9 0 2.965067 10.134708 4.859154 4 8 0 2.665820 5.907105 5.074443 5 1 0 1.716914 5.732412 5.008717 6 7 0 4.856079 6.185869 1.572650 7 7 0 4.828694 8.201991 2.599976 8 7 0 4.674005 7.205872 3.500162 9 7 0 1.856841 7.717962 8.777660 10 7 0 -0.045315 9.147518 15.994224 11 6 0 4.936722 7.538450 1.463634 12 6 0 4.681943 6.015970 2.870611 13 6 0 4.382450 7.494433 4.879337 14 6 0 2.872382 7.299504 5.168041 15 6 0 2.040010 8.088749 4.110063 16 6 0 1.295662 7.387318 3.158256 17 6 0 0.634301 8.102717 2.168977 18 6 0 0.647238 9.500149 2.135653 19 6 0 1.417508 10.188257 3.058968 20 6 0 2.110273 9.478288 4.003620 21 6 0 2.511092 7.831312 6.497255 22 6 0 2.169139 7.107891 7.622847 23 6 0 1.764922 5.494072 9.385748 24 6 0 1.638765 6.842341 9.764154 25 6 0 1.281445 7.314490 11.108687 26 6 0 1.236609 6.440745 12.204125 27 6 0 0.894795 6.908084 13.464274 28 6 0 0.594038 8.265754 13.641361 29 6 0 0.639462 9.149611 12.553107 30 6 0 0.982082 8.671882 11.298367 31 6 0 0.241320 8.751820 14.938912 32 1 0 5.087507 8.049402 0.522422 33 1 0 4.558929 5.080620 3.395521 34 1 0 1.263497 6.304539 3.131706 35 1 0 0.013561 10.002705 1.403906 36 1 0 2.516307 8.909077 6.619977 37 1 0 1.616991 4.616559 10.001858 38 1 0 1.479620 5.389965 12.086506 39 1 0 0.863146 6.230699 14.311039 40 1 0 0.405354 10.199203 12.697344 41 1 0 1.019719 9.344837 10.448592 42 1 0 4.678307 8.522941 5.073037 43 1 0 4.945252 6.817942 5.526630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.196650 0.000000 3 F 5.663052 5.447855 0.000000 4 O 2.789310 4.943443 4.243645 0.000000 5 H 2.817197 4.493346 4.578260 0.967089 0.000000 6 N 6.796846 5.095509 5.474519 4.139746 4.676168 7 N 6.471949 5.149444 3.508900 4.008430 4.645861 8 N 5.281213 5.262305 3.653136 2.863209 3.631971 9 N 2.609880 7.778739 4.735347 4.200889 4.262266 10 N 9.341264 14.846091 11.576991 11.708635 11.638288 11 C 7.219851 5.020792 4.707179 4.566862 5.118257 12 C 5.536807 5.219857 4.885280 2.988892 3.666511 13 C 4.222938 5.751352 2.996737 2.346166 3.197896 14 C 3.325930 4.906530 2.853485 1.410746 1.953527 15 C 4.573788 3.622316 2.367026 2.466017 2.542498 16 C 5.114480 2.351905 3.637047 2.782110 2.518010 17 C 6.425621 1.350503 4.098599 4.170074 3.854156 18 C 7.163017 2.377601 3.632142 5.061732 4.857422 19 C 6.798543 3.632309 2.374548 4.893740 4.872958 20 C 5.592456 4.077394 1.376045 3.769435 3.898273 21 C 2.817050 5.866449 2.862709 2.398106 2.692925 22 C 1.777463 6.765012 4.175299 2.860584 2.988331 23 C 1.683978 8.561063 6.592867 4.423750 4.383777 24 C 2.563860 8.705028 6.054567 4.891104 4.883874 25 C 3.990804 9.953064 7.060091 6.348963 6.316822 26 C 4.674467 11.076356 8.401281 7.291076 7.246125 27 C 6.053784 12.264063 9.420468 8.632946 8.576393 28 C 6.758174 12.439166 9.286654 9.124012 9.066488 29 C 6.314713 11.458253 8.097887 8.399428 8.352004 30 C 5.007153 10.182383 6.894603 7.015426 6.981415 31 C 8.181880 13.758160 10.532460 10.548856 10.483462 32 H 8.260290 5.254687 5.259324 5.583449 6.070930 33 H 4.979895 5.618121 5.497856 2.661901 3.332309 34 H 4.815614 2.564970 4.533167 2.428722 2.013973 35 H 8.176246 2.592434 4.546158 6.105838 5.842215 36 H 3.766336 6.148258 2.191815 3.379774 3.650533 37 H 2.419469 9.344394 7.662551 5.200478 5.117281 38 H 4.382253 11.134418 8.772329 7.130465 7.090040 39 H 6.740645 13.149050 10.440187 9.416425 9.354699 40 H 7.152643 11.791175 8.245818 9.035510 8.988180 41 H 4.963347 9.462985 5.970770 6.588560 6.567186 42 H 4.862819 6.202161 2.361933 3.300410 4.069526 43 H 3.855099 6.624646 3.920152 2.495978 3.445109 6 7 8 9 10 6 N 0.000000 7 N 2.262939 0.000000 8 N 2.188346 1.351486 0.000000 9 N 7.953295 6.872406 6.004218 0.000000 10 N 15.516985 14.284812 13.496057 7.598725 0.000000 11 C 1.359361 1.320314 2.080162 7.938064 15.444994 12 C 1.320565 2.207593 1.346204 6.765442 14.296250 13 C 3.587596 2.428015 1.438887 4.650332 12.078017 14 C 4.254653 3.352103 2.456915 3.773033 11.363729 15 C 4.241423 3.173318 2.844184 4.685882 12.112095 16 C 4.078504 3.668471 3.400445 5.657026 13.025305 17 C 4.674754 4.217647 4.346906 6.731814 13.881316 18 C 5.386628 4.402883 4.831195 6.982520 13.880344 19 C 5.481972 3.973929 4.437797 6.244902 13.059243 20 C 4.928396 3.314960 3.462667 5.094549 12.187311 21 C 5.697209 4.549447 3.748591 2.375107 9.922702 22 C 6.683910 5.787877 4.824986 1.342873 8.896282 23 C 8.430796 7.922513 6.784773 2.307360 7.765087 24 C 8.825124 7.959255 6.970110 1.336953 6.853009 25 C 10.246356 9.261145 8.331322 2.434658 5.384120 26 C 11.233601 10.404073 9.389360 3.708994 4.830610 27 C 12.554843 11.626810 10.660893 4.852400 3.507067 28 C 12.967062 11.825759 10.982414 5.054735 2.592728 29 C 12.129883 10.840317 10.100073 4.217302 3.508590 30 C 10.760004 9.522564 8.751656 2.833572 4.830408 31 C 14.371398 13.175571 12.364613 6.452891 1.162935 32 H 2.151579 2.099166 3.122413 8.871077 16.337942 33 H 2.152378 3.232433 2.130936 6.574517 14.016634 34 H 3.918084 4.073535 3.546791 5.850352 13.237820 35 H 6.168200 5.278130 5.825487 7.936622 14.615477 36 H 6.194022 4.691216 4.158102 2.551322 9.720867 37 H 9.165477 8.829395 7.636880 3.342887 7.694238 38 H 11.071364 10.445957 9.339535 4.063291 5.631598 39 H 13.349610 12.520406 11.504290 5.815297 3.488014 40 H 12.636242 11.203197 10.572113 4.860792 3.489779 41 H 10.172467 8.798588 8.136931 2.477803 5.650421 42 H 4.212626 2.498331 2.051493 4.725769 11.915327 43 H 4.005175 3.239519 2.081019 4.573567 11.828068 11 12 13 14 15 11 C 0.000000 12 C 2.088646 0.000000 13 C 3.460662 2.512077 0.000000 14 C 4.247496 3.193768 1.549726 0.000000 15 C 3.961989 3.579451 2.536143 1.560471 0.000000 16 C 4.018943 3.664728 3.535795 2.555971 1.397138 17 C 4.396218 4.607625 4.665263 3.827341 2.396670 18 C 4.764403 5.381311 5.050000 4.357692 2.798242 19 C 4.685235 5.300942 4.400149 3.861313 2.429041 20 C 4.266534 4.459242 3.140915 2.585301 1.395379 21 C 5.595247 4.600066 2.496623 1.476537 2.446810 22 C 6.766151 5.485455 3.546126 2.560730 3.649440 23 C 8.774946 7.157401 5.582171 4.719651 5.885650 24 C 8.958779 7.580551 5.640432 4.780698 5.803730 25 C 10.316892 9.006411 6.960849 6.150007 7.082065 26 C 11.412885 9.958175 8.041088 7.274593 8.299109 27 C 12.678718 11.285568 9.284863 8.537654 9.497723 28 C 12.949321 11.738039 9.577060 8.827324 9.641982 29 C 12.001612 10.950438 8.696915 7.933980 8.623918 30 C 10.660479 9.579661 7.358861 6.560301 7.289099 31 C 14.321390 13.147163 10.951029 10.222605 10.997224 32 H 1.081521 3.132622 4.448348 5.201048 4.707436 33 H 3.148944 1.079603 2.838899 3.302986 3.988028 34 H 4.218718 3.440525 3.768013 2.779411 2.177971 35 H 5.505781 6.311819 6.120231 5.445077 3.884972 36 H 5.858745 5.207475 2.917796 2.196733 2.683182 37 H 9.615578 7.887139 6.493854 5.669214 6.851883 38 H 11.375981 9.776475 8.049751 7.311038 8.439260 39 H 13.541051 12.062865 10.145912 9.421985 10.435386 40 H 12.401981 11.504492 9.179015 8.437114 8.992636 41 H 9.966715 9.050913 6.763768 5.958185 6.541842 42 H 3.750172 3.337004 1.087603 2.183390 2.841911 43 H 4.126396 2.786921 1.092418 2.158073 3.473046 16 17 18 19 20 16 C 0.000000 17 C 1.388476 0.000000 18 C 2.435205 1.397889 0.000000 19 C 2.805345 2.398953 1.385395 0.000000 20 C 2.397995 2.727014 2.372815 1.369799 0.000000 21 C 3.580966 4.725463 5.028175 4.309633 3.015195 22 C 4.557808 5.752400 6.176438 5.557211 4.326783 23 C 6.525813 7.756617 8.358334 7.885697 6.705262 24 C 6.637214 7.764291 8.138864 7.496909 6.352503 25 C 7.950777 8.997695 9.257142 8.548394 7.473350 26 C 9.095451 10.189657 10.539518 9.884861 8.788529 27 C 10.324938 11.361282 11.624016 10.922599 9.878629 28 C 10.543217 11.473613 11.571858 10.787084 9.831341 29 C 9.581205 10.436770 10.423353 9.582423 8.681304 30 C 8.246808 9.153724 9.206165 8.389082 7.425391 31 C 11.906190 12.792459 12.831532 12.024137 11.117615 32 H 4.665197 4.748161 4.941980 4.947490 4.798372 33 H 4.003256 5.102958 6.034967 6.005809 5.070028 34 H 1.083582 2.134520 3.403501 3.887451 3.398520 35 H 3.400261 2.140235 1.090671 2.178239 3.380788 36 H 3.973567 4.899343 4.894073 3.940108 2.708171 37 H 7.390213 8.629774 9.309514 8.904344 7.736833 38 H 9.150786 10.316538 10.798423 10.223693 9.079931 39 H 11.220936 12.287656 12.608567 11.940632 10.878651 40 H 9.984665 10.737513 10.587564 9.691381 8.888605 41 H 7.553609 8.381135 8.322729 7.448231 6.537949 42 H 4.049483 4.996413 5.082586 4.178823 2.941282 43 H 4.387812 5.613269 6.096383 5.467482 4.175417 21 22 23 24 25 21 C 0.000000 22 C 1.381024 0.000000 23 C 3.789835 2.423968 0.000000 24 C 3.523017 2.221938 1.406035 0.000000 25 C 4.800463 3.603022 2.552683 1.469140 0.000000 26 C 6.010520 4.722585 3.019695 2.505288 1.401936 27 C 7.211388 5.982152 4.403513 3.774745 2.421456 28 C 7.409594 6.328041 5.211855 4.260316 2.791392 29 C 6.474122 5.551216 4.966064 3.755045 2.422016 30 C 5.108336 4.167087 3.790703 2.476340 1.402893 31 C 8.789811 7.742338 6.616035 5.690087 4.221185 32 H 6.510308 7.734297 9.804480 9.937828 11.273651 33 H 4.623927 5.262244 6.622706 7.224300 8.673235 34 H 3.900571 4.651442 6.326241 6.664790 8.040681 35 H 6.074110 7.190389 9.332997 9.084214 10.149720 36 H 1.084742 2.090585 4.458288 3.863591 4.920987 37 H 4.839039 3.488739 1.082361 2.238545 2.935387 38 H 6.185776 4.832282 2.717780 2.743727 2.167763 39 H 8.144502 6.870735 5.061059 4.652940 3.406558 40 H 6.962912 6.198199 5.912136 4.625303 3.407776 41 H 4.486425 3.782846 4.063663 2.667238 2.150939 42 H 2.683947 3.847054 6.021738 5.836936 7.030512 43 H 2.809656 3.490702 5.172999 5.374947 6.695476 26 27 28 29 30 26 C 0.000000 27 C 1.386801 0.000000 28 C 2.410228 1.401814 0.000000 29 C 2.795770 2.433077 1.402699 0.000000 30 C 2.421395 2.794594 2.409386 1.385636 0.000000 31 C 3.716279 2.449684 1.429793 2.451290 3.716005 32 H 12.404813 13.651848 13.868837 12.873731 11.548289 33 H 9.512059 10.869466 11.438649 10.760125 9.388608 34 H 9.073481 10.356745 10.712021 9.861372 8.507518 35 H 11.438013 12.482216 12.373733 11.199295 10.030428 36 H 6.238029 7.312843 7.308134 6.227555 4.929244 37 H 2.884845 4.214378 5.254431 5.292731 4.304613 38 H 1.084910 2.131889 3.387033 3.880532 3.411699 39 H 2.150042 1.084833 2.159244 3.414734 3.879396 40 H 3.880754 3.414557 2.159861 1.085013 2.149991 41 H 3.400395 3.879138 3.396970 2.147485 1.084621 42 H 8.187384 9.345351 9.495451 8.523875 7.241478 43 H 7.647565 8.911819 9.320841 8.564338 7.242704 31 32 33 34 35 31 C 0.000000 32 H 15.225443 0.000000 33 H 12.859601 4.165064 0.000000 34 H 12.101411 4.947318 3.525258 0.000000 35 H 13.594594 5.507933 6.989550 4.268965 0.000000 36 H 8.625832 6.673102 5.406154 4.530032 5.887882 37 H 6.585390 10.662486 7.246657 7.083306 10.271628 38 H 4.579485 12.402317 9.225565 9.003976 11.727942 39 H 2.671506 14.535435 11.581452 11.186743 13.473823 40 H 2.673285 13.220171 11.400701 10.363698 11.301940 41 H 4.595710 10.805272 8.969691 7.927147 9.124225 42 H 10.820108 4.593450 3.831173 4.511208 6.116541 43 H 10.698501 5.155466 2.776537 4.422054 7.173643 36 37 38 39 40 36 H 0.000000 37 H 5.538195 0.000000 38 H 6.583450 2.227731 0.000000 39 H 8.310180 4.662915 2.456710 0.000000 40 H 6.561626 6.316615 4.965475 4.308435 0.000000 41 H 4.133758 4.786744 4.305263 4.963957 2.482795 42 H 2.686330 6.994624 8.320810 10.254293 8.899328 43 H 3.386448 5.995921 7.555242 9.704344 9.135794 41 42 43 41 H 0.000000 42 H 6.554187 0.000000 43 H 6.783857 1.784385 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3396617 0.0578355 0.0549700 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.2305644297 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1857952485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= -0.000954 0.000755 -0.000654 Rot= 1.000000 -0.000018 -0.000014 0.000023 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3290 223. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 55. Iteration 1 A^-1*A deviation from orthogonality is 5.33D-15 for 2534 366. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59122468 A.U. after 9 cycles NFock= 9 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 -0.000028762 0.000009629 0.000036385 2 9 0.000006204 -0.000011901 -0.000024790 3 9 -0.000031075 0.000003572 -0.000027129 4 8 0.000002940 0.000018910 -0.000021314 5 1 -0.000002045 0.000008844 0.000006582 6 7 -0.000031511 0.000033109 -0.000023451 7 7 -0.000032604 -0.000045294 -0.000048197 8 7 0.000043661 -0.000028119 0.000028472 9 7 0.000007055 0.000016638 0.000010106 10 7 -0.000016328 -0.000004708 -0.000000933 11 6 0.000051067 0.000061402 -0.000053575 12 6 -0.000019723 -0.000006397 0.000079482 13 6 0.000008742 -0.000020502 0.000019399 14 6 -0.000127613 0.000038199 0.000018129 15 6 0.000039702 -0.000060280 -0.000038903 16 6 0.000037046 0.000010622 0.000002671 17 6 -0.000032242 0.000049627 0.000023636 18 6 -0.000003640 -0.000039079 0.000002128 19 6 -0.000011619 0.000022700 -0.000003679 20 6 0.000044932 0.000016628 0.000033550 21 6 0.000027177 -0.000039419 0.000003369 22 6 0.000034995 -0.000024188 -0.000009404 23 6 0.000032028 -0.000006626 -0.000044207 24 6 -0.000028990 0.000011193 0.000033499 25 6 0.000001955 0.000015507 -0.000010258 26 6 0.000006673 -0.000006279 -0.000024206 27 6 -0.000008920 0.000016532 0.000015464 28 6 -0.000007677 -0.000018090 -0.000020603 29 6 -0.000008951 0.000010300 0.000019735 30 6 0.000017085 -0.000029187 -0.000015644 31 6 0.000030697 0.000011586 0.000014940 32 1 0.000004437 0.000002176 -0.000011492 33 1 0.000005173 -0.000002105 0.000013986 34 1 -0.000005203 -0.000006517 0.000022010 35 1 0.000000865 0.000004207 -0.000008449 36 1 -0.000019160 -0.000003815 0.000006759 37 1 0.000002497 -0.000006835 -0.000003699 38 1 -0.000003647 -0.000003634 0.000000994 39 1 -0.000000266 -0.000001899 -0.000002736 40 1 0.000000649 -0.000002787 -0.000000949 41 1 -0.000001078 0.000004252 -0.000000521 42 1 0.000005541 0.000001468 0.000002133 43 1 0.000009932 0.000000558 0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127613 RMS 0.000026055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073104 RMS 0.000017116 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= -1.38D-06 DEPred=-1.27D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 6.4513D-01 3.4434D-02 Trust test= 1.09D+00 RLast= 1.15D-02 DXMaxT set to 3.84D-01 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00362 0.00625 0.01007 0.01162 0.01226 Eigenvalues --- 0.01341 0.01454 0.01560 0.01686 0.01783 Eigenvalues --- 0.01792 0.01833 0.01966 0.02021 0.02060 Eigenvalues --- 0.02061 0.02092 0.02112 0.02123 0.02133 Eigenvalues --- 0.02164 0.02166 0.02167 0.02185 0.02197 Eigenvalues --- 0.02200 0.02233 0.02248 0.02281 0.02328 Eigenvalues --- 0.02439 0.02493 0.02507 0.02826 0.02978 Eigenvalues --- 0.03288 0.05480 0.05539 0.06257 0.07109 Eigenvalues --- 0.07994 0.08455 0.09193 0.11921 0.12801 Eigenvalues --- 0.15744 0.15876 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16007 0.16023 0.16067 Eigenvalues --- 0.16160 0.17091 0.19552 0.22030 0.22323 Eigenvalues --- 0.22765 0.23007 0.23305 0.23561 0.23697 Eigenvalues --- 0.23838 0.24008 0.24735 0.24930 0.24966 Eigenvalues --- 0.25028 0.25031 0.25480 0.25894 0.25925 Eigenvalues --- 0.26913 0.28054 0.29657 0.33283 0.33978 Eigenvalues --- 0.34383 0.34553 0.34894 0.35020 0.35255 Eigenvalues --- 0.35298 0.35311 0.35377 0.35539 0.35691 Eigenvalues --- 0.35730 0.35825 0.35980 0.36157 0.37118 Eigenvalues --- 0.40391 0.41015 0.41544 0.41886 0.42316 Eigenvalues --- 0.43148 0.43458 0.44234 0.45315 0.45400 Eigenvalues --- 0.46198 0.46531 0.46557 0.46778 0.47908 Eigenvalues --- 0.48476 0.49372 0.51332 0.51466 0.52258 Eigenvalues --- 0.53450 0.53845 0.54352 0.55736 0.56535 Eigenvalues --- 0.59917 0.66653 1.26167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-8.44109773D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61878 -0.31589 -0.06764 -0.20040 -0.03174 RFO-DIIS coefs: -0.00414 0.00103 Iteration 1 RMS(Cart)= 0.00362392 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35892 -0.00001 0.00025 -0.00016 0.00009 3.35900 R2 3.18226 -0.00004 -0.00006 -0.00021 -0.00027 3.18199 R3 2.55208 0.00002 -0.00001 0.00009 0.00008 2.55216 R4 2.60035 -0.00003 -0.00005 0.00010 0.00005 2.60040 R5 1.82753 -0.00000 -0.00014 0.00007 -0.00007 1.82746 R6 2.66592 -0.00003 0.00045 -0.00028 0.00017 2.66609 R7 2.56882 0.00001 0.00008 -0.00001 0.00007 2.56889 R8 2.49551 0.00007 -0.00014 0.00025 0.00011 2.49562 R9 2.55394 0.00005 -0.00010 0.00018 0.00008 2.55402 R10 2.49503 -0.00001 -0.00004 0.00001 -0.00004 2.49500 R11 2.54396 -0.00004 0.00006 -0.00013 -0.00008 2.54388 R12 2.71910 0.00002 -0.00002 0.00007 0.00005 2.71915 R13 2.53766 0.00001 0.00002 0.00009 0.00012 2.53778 R14 2.52647 0.00000 0.00011 -0.00011 0.00000 2.52648 R15 2.19763 0.00000 0.00004 -0.00002 0.00002 2.19765 R16 2.04378 0.00001 -0.00006 0.00008 0.00002 2.04380 R17 2.04015 0.00001 -0.00006 0.00006 0.00000 2.04015 R18 2.92856 0.00004 0.00008 0.00021 0.00030 2.92886 R19 2.05527 0.00000 -0.00004 0.00004 -0.00000 2.05527 R20 2.06437 0.00001 -0.00006 0.00007 0.00000 2.06437 R21 2.94886 -0.00002 -0.00010 -0.00032 -0.00042 2.94844 R22 2.79025 -0.00002 -0.00002 -0.00000 -0.00002 2.79023 R23 2.64021 -0.00003 -0.00007 -0.00005 -0.00012 2.64009 R24 2.63688 0.00003 0.00011 0.00000 0.00011 2.63700 R25 2.62384 0.00001 0.00002 0.00003 0.00005 2.62389 R26 2.04767 0.00001 -0.00002 0.00004 0.00002 2.04769 R27 2.64163 -0.00003 0.00014 -0.00023 -0.00010 2.64153 R28 2.61802 0.00001 -0.00002 0.00014 0.00013 2.61814 R29 2.06107 0.00001 -0.00004 0.00006 0.00001 2.06108 R30 2.58854 0.00003 -0.00019 0.00020 0.00001 2.58855 R31 2.60976 -0.00001 -0.00000 -0.00009 -0.00009 2.60967 R32 2.04987 -0.00000 -0.00001 -0.00001 -0.00002 2.04985 R33 2.65702 0.00002 -0.00003 0.00015 0.00012 2.65714 R34 2.04537 0.00000 -0.00001 0.00002 0.00002 2.04538 R35 2.77627 -0.00003 0.00009 -0.00015 -0.00006 2.77621 R36 2.64927 -0.00001 0.00005 -0.00006 -0.00001 2.64926 R37 2.65108 -0.00002 0.00004 -0.00009 -0.00005 2.65103 R38 2.62067 0.00001 0.00000 0.00006 0.00007 2.62074 R39 2.05018 0.00000 -0.00007 0.00004 -0.00003 2.05016 R40 2.64904 -0.00001 0.00003 -0.00007 -0.00003 2.64901 R41 2.05004 -0.00000 -0.00004 0.00001 -0.00003 2.05001 R42 2.65072 -0.00000 0.00005 -0.00004 0.00001 2.65073 R43 2.70192 0.00001 -0.00010 0.00010 -0.00000 2.70192 R44 2.61847 0.00002 -0.00004 0.00008 0.00004 2.61852 R45 2.05038 -0.00000 -0.00003 0.00000 -0.00003 2.05035 R46 2.04964 0.00000 -0.00003 0.00003 0.00000 2.04964 A1 1.55083 0.00000 -0.00006 0.00006 0.00000 1.55083 A2 1.90336 -0.00002 0.00001 -0.00023 -0.00022 1.90314 A3 1.78714 0.00004 -0.00039 0.00047 0.00009 1.78723 A4 1.78463 0.00005 -0.00042 0.00056 0.00014 1.78477 A5 1.91699 -0.00002 0.00019 -0.00024 -0.00005 1.91693 A6 2.11042 0.00004 -0.00015 0.00028 0.00013 2.11054 A7 2.24810 -0.00003 -0.00008 -0.00008 -0.00016 2.24795 A8 1.95512 -0.00001 0.00000 0.00000 0.00000 1.95512 A9 2.01106 -0.00006 0.00050 -0.00065 -0.00016 2.01091 A10 2.15094 0.00003 -0.00024 0.00028 0.00004 2.15099 A11 2.12114 0.00003 -0.00026 0.00038 0.00012 2.12126 A12 1.92485 -0.00002 0.00012 -0.00014 -0.00002 1.92483 A13 2.21978 0.00002 -0.00001 0.00015 0.00015 2.21992 A14 2.13856 -0.00000 -0.00012 -0.00001 -0.00012 2.13843 A15 1.92920 0.00001 0.00003 0.00004 0.00007 1.92927 A16 1.88098 0.00000 0.00007 -0.00011 -0.00005 1.88094 A17 1.91704 -0.00001 0.00001 -0.00000 0.00001 1.91704 A18 1.92926 0.00000 0.00015 -0.00009 0.00006 1.92932 A19 1.88991 0.00000 -0.00015 0.00016 0.00001 1.88993 A20 1.91765 -0.00000 -0.00010 -0.00000 -0.00010 1.91754 A21 1.82809 0.00001 -0.00023 0.00000 -0.00023 1.82786 A22 1.95639 -0.00003 0.00018 -0.00038 -0.00020 1.95620 A23 1.95993 -0.00001 -0.00045 -0.00010 -0.00055 1.95938 A24 1.90693 -0.00000 -0.00001 -0.00003 -0.00003 1.90690 A25 1.93995 -0.00004 -0.00028 -0.00024 -0.00052 1.93943 A26 1.87303 0.00006 0.00076 0.00070 0.00146 1.87449 A27 2.08534 -0.00006 0.00008 -0.00024 -0.00017 2.08518 A28 2.12765 0.00006 -0.00001 0.00034 0.00033 2.12798 A29 2.06554 -0.00001 -0.00008 -0.00006 -0.00014 2.06540 A30 2.07200 0.00002 0.00023 -0.00006 0.00018 2.07218 A31 2.13434 -0.00002 -0.00014 -0.00006 -0.00020 2.13414 A32 2.07517 0.00001 -0.00007 0.00013 0.00006 2.07524 A33 2.06526 -0.00000 -0.00005 0.00003 -0.00003 2.06523 A34 2.09048 0.00000 0.00022 -0.00008 0.00014 2.09062 A35 2.12663 0.00000 -0.00019 0.00010 -0.00009 2.12653 A36 2.07805 0.00000 -0.00012 0.00018 0.00006 2.07812 A37 2.06150 -0.00000 -0.00002 -0.00007 -0.00008 2.06141 A38 2.14279 -0.00000 0.00013 -0.00010 0.00003 2.14282 A39 2.07529 0.00000 0.00029 -0.00036 -0.00007 2.07522 A40 2.04754 0.00004 0.00010 -0.00000 0.00009 2.04764 A41 2.08942 -0.00002 0.00003 -0.00018 -0.00015 2.08926 A42 2.14513 -0.00001 -0.00016 0.00023 0.00007 2.14520 A43 2.22136 0.00000 -0.00010 -0.00008 -0.00018 2.22118 A44 2.04713 0.00001 0.00012 0.00008 0.00020 2.04733 A45 2.01467 -0.00001 -0.00002 0.00000 -0.00002 2.01465 A46 1.96847 0.00000 -0.00002 -0.00002 -0.00004 1.96844 A47 2.19496 0.00001 0.00003 0.00003 0.00006 2.19502 A48 2.11824 -0.00001 -0.00000 0.00000 0.00000 2.11824 A49 1.95175 0.00001 0.00013 -0.00000 0.00013 1.95187 A50 2.10197 -0.00001 -0.00006 -0.00002 -0.00008 2.10189 A51 2.22935 0.00000 -0.00006 0.00002 -0.00005 2.22930 A52 1.99853 -0.00001 -0.00005 -0.00004 -0.00010 1.99844 A53 2.09957 -0.00001 0.00007 -0.00002 0.00005 2.09962 A54 2.18499 0.00001 -0.00002 0.00007 0.00005 2.18504 A55 2.12068 -0.00000 -0.00002 0.00002 -0.00001 2.12067 A56 2.07898 -0.00000 0.00002 -0.00004 -0.00002 2.07897 A57 2.08352 0.00001 0.00000 0.00002 0.00002 2.08355 A58 2.10351 -0.00000 0.00000 -0.00003 -0.00002 2.10349 A59 2.10803 0.00000 0.00007 0.00001 0.00007 2.10810 A60 2.07158 -0.00000 -0.00007 0.00002 -0.00005 2.07153 A61 2.08754 0.00000 -0.00005 0.00004 -0.00001 2.08753 A62 2.10138 -0.00000 -0.00003 0.00000 -0.00003 2.10135 A63 2.09426 0.00000 0.00008 -0.00004 0.00004 2.09430 A64 2.10054 0.00000 0.00008 -0.00004 0.00003 2.10058 A65 2.09073 0.00000 -0.00006 0.00003 -0.00003 2.09070 A66 2.09191 -0.00000 -0.00002 0.00002 -0.00000 2.09191 A67 2.08668 -0.00000 -0.00006 0.00002 -0.00004 2.08663 A68 2.09372 0.00000 0.00008 -0.00004 0.00004 2.09377 A69 2.10278 0.00000 -0.00002 0.00002 -0.00000 2.10278 A70 2.10457 0.00000 0.00003 -0.00001 0.00002 2.10459 A71 2.07944 0.00000 0.00003 -0.00000 0.00003 2.07947 A72 2.09917 -0.00000 -0.00006 0.00001 -0.00005 2.09912 A73 3.14187 -0.00000 -0.00021 0.00011 -0.00010 3.14177 A74 3.14191 -0.00003 0.00113 -0.00323 -0.00210 3.13981 D1 -0.00796 -0.00000 0.00008 -0.00016 -0.00008 -0.00805 D2 3.07491 -0.00000 0.00022 0.00010 0.00033 3.07523 D3 0.00106 0.00001 -0.00029 0.00037 0.00008 0.00115 D4 3.12737 0.00000 -0.00016 0.00017 0.00001 3.12738 D5 -2.88034 -0.00001 0.00089 -0.00058 0.00031 -2.88003 D6 -0.81469 -0.00003 0.00083 -0.00080 0.00003 -0.81466 D7 1.29553 0.00003 0.00163 -0.00024 0.00139 1.29692 D8 0.00361 -0.00002 -0.00003 -0.00088 -0.00091 0.00271 D9 3.13570 -0.00000 0.00014 -0.00015 -0.00001 3.13569 D10 -0.01080 0.00001 0.00003 0.00040 0.00043 -0.01037 D11 3.13026 0.00001 0.00019 0.00027 0.00046 3.13071 D12 -0.01141 -0.00001 0.00000 -0.00064 -0.00064 -0.01205 D13 -3.03133 -0.00000 0.00035 -0.00033 0.00002 -3.03131 D14 0.00481 0.00002 0.00002 0.00096 0.00097 0.00578 D15 -3.12745 0.00000 -0.00015 0.00024 0.00009 -3.12736 D16 0.01473 -0.00000 -0.00002 0.00015 0.00013 0.01486 D17 -3.12636 0.00000 -0.00017 0.00027 0.00010 -3.12625 D18 3.02230 -0.00001 -0.00040 -0.00017 -0.00057 3.02173 D19 -0.11878 -0.00000 -0.00055 -0.00004 -0.00060 -0.11938 D20 1.75619 -0.00000 0.00026 -0.00030 -0.00004 1.75615 D21 -0.35385 -0.00001 0.00003 -0.00015 -0.00012 -0.35397 D22 -2.44263 0.00000 0.00010 -0.00008 0.00003 -2.44261 D23 -1.23837 0.00001 0.00066 0.00008 0.00075 -1.23762 D24 2.93478 0.00000 0.00043 0.00024 0.00066 2.93545 D25 0.84600 0.00001 0.00050 0.00031 0.00081 0.84681 D26 0.01289 0.00000 0.00017 -0.00011 0.00006 0.01295 D27 -3.07290 -0.00000 0.00003 -0.00036 -0.00033 -3.07323 D28 -0.01229 0.00000 -0.00040 0.00040 -0.00000 -0.01229 D29 -3.14005 -0.00000 -0.00024 0.00003 -0.00022 -3.14026 D30 1.20833 -0.00001 -0.00071 -0.00002 -0.00073 1.20761 D31 -0.89057 0.00002 -0.00079 0.00044 -0.00035 -0.89093 D32 -2.95435 -0.00003 -0.00155 -0.00026 -0.00181 -2.95616 D33 -2.99379 -0.00000 -0.00052 -0.00018 -0.00070 -2.99450 D34 1.19048 0.00003 -0.00060 0.00027 -0.00033 1.19016 D35 -0.87329 -0.00002 -0.00136 -0.00043 -0.00178 -0.87507 D36 -0.89234 -0.00000 -0.00064 -0.00014 -0.00078 -0.89312 D37 -2.99124 0.00003 -0.00073 0.00032 -0.00041 -2.99165 D38 1.22817 -0.00003 -0.00148 -0.00038 -0.00187 1.22630 D39 -0.08291 0.00001 -0.00129 0.00017 -0.00112 -0.08403 D40 -3.11924 0.00000 -0.00115 -0.00024 -0.00140 -3.12064 D41 1.93541 0.00000 -0.00147 -0.00007 -0.00154 1.93387 D42 -1.10093 -0.00000 -0.00134 -0.00048 -0.00181 -1.10274 D43 -2.24261 -0.00001 -0.00137 0.00004 -0.00132 -2.24393 D44 1.00424 -0.00001 -0.00123 -0.00037 -0.00160 1.00264 D45 0.14075 0.00001 0.00104 0.00069 0.00173 0.14248 D46 -3.00784 0.00000 0.00053 0.00032 0.00085 -3.00699 D47 -1.90077 0.00002 0.00181 0.00090 0.00271 -1.89806 D48 1.23382 0.00001 0.00130 0.00053 0.00183 1.23566 D49 2.29828 0.00001 0.00151 0.00064 0.00215 2.30043 D50 -0.85031 -0.00000 0.00100 0.00027 0.00127 -0.84904 D51 -3.06599 -0.00001 -0.00007 -0.00035 -0.00042 -3.06641 D52 0.01270 -0.00000 0.00041 -0.00009 0.00032 0.01302 D53 -0.02592 -0.00000 -0.00019 0.00007 -0.00012 -0.02604 D54 3.05277 0.00001 0.00029 0.00033 0.00062 3.05339 D55 0.01810 -0.00000 0.00065 -0.00051 0.00014 0.01824 D56 3.10910 0.00000 0.00007 0.00034 0.00041 3.10950 D57 -3.01938 -0.00000 0.00077 -0.00091 -0.00013 -3.01952 D58 0.07162 0.00000 0.00019 -0.00006 0.00013 0.07175 D59 3.13652 -0.00001 0.00051 -0.00087 -0.00036 3.13616 D60 -0.04871 0.00000 0.00005 0.00017 0.00022 -0.04849 D61 0.05566 -0.00002 0.00005 -0.00111 -0.00106 0.05460 D62 -3.12957 -0.00001 -0.00041 -0.00007 -0.00048 -3.13005 D63 -3.10529 0.00001 -0.00039 0.00065 0.00026 -3.10503 D64 0.07924 0.00001 -0.00044 0.00037 -0.00008 0.07917 D65 0.08055 -0.00000 0.00009 -0.00040 -0.00031 0.08023 D66 -3.01810 -0.00001 0.00003 -0.00069 -0.00066 -3.01876 D67 -0.03546 0.00000 -0.00010 0.00040 0.00031 -0.03516 D68 3.06108 0.00001 -0.00004 0.00070 0.00066 3.06174 D69 3.04953 0.00000 -0.00064 0.00069 0.00005 3.04958 D70 -0.04030 -0.00000 -0.00005 -0.00018 -0.00023 -0.04053 D71 0.06589 -0.00002 -0.00117 -0.00096 -0.00213 0.06376 D72 -3.13912 -0.00001 -0.00101 -0.00067 -0.00168 -3.14080 D73 -3.06882 -0.00001 -0.00067 -0.00059 -0.00126 -3.07008 D74 0.00936 -0.00001 -0.00051 -0.00031 -0.00082 0.00854 D75 0.00612 -0.00001 0.00046 -0.00053 -0.00006 0.00605 D76 3.13310 -0.00000 0.00030 -0.00014 0.00016 3.13326 D77 -3.11881 -0.00000 0.00032 -0.00031 0.00001 -3.11880 D78 0.00817 0.00000 0.00016 0.00008 0.00024 0.00841 D79 -2.97804 -0.00001 -0.00070 -0.00057 -0.00128 -2.97931 D80 0.16067 -0.00001 -0.00076 -0.00060 -0.00136 0.15931 D81 0.17895 -0.00001 -0.00052 -0.00099 -0.00151 0.17744 D82 -2.96552 -0.00001 -0.00059 -0.00101 -0.00160 -2.96712 D83 -3.13993 -0.00000 -0.00011 -0.00002 -0.00013 -3.14006 D84 0.01467 -0.00000 -0.00016 -0.00011 -0.00028 0.01439 D85 0.00455 -0.00000 -0.00005 0.00000 -0.00005 0.00450 D86 -3.12404 -0.00000 -0.00010 -0.00009 -0.00019 -3.12423 D87 3.13997 0.00000 0.00012 0.00003 0.00014 3.14011 D88 0.00086 0.00000 0.00013 0.00001 0.00014 0.00100 D89 -0.00444 0.00000 0.00005 0.00000 0.00006 -0.00438 D90 3.13964 0.00000 0.00007 -0.00001 0.00006 3.13969 D91 -0.00153 -0.00000 0.00003 -0.00007 -0.00004 -0.00158 D92 -3.13890 -0.00000 -0.00002 0.00000 -0.00002 -3.13892 D93 3.12732 0.00000 0.00008 0.00002 0.00010 3.12742 D94 -0.01004 0.00000 0.00003 0.00009 0.00012 -0.00992 D95 -0.00165 0.00000 -0.00000 0.00013 0.00012 -0.00152 D96 -3.14144 0.00000 -0.00003 0.00022 0.00019 -3.14125 D97 3.13574 0.00000 0.00004 0.00006 0.00010 3.13584 D98 -0.00406 0.00000 0.00002 0.00015 0.00017 -0.00389 D99 0.00176 -0.00000 0.00001 -0.00012 -0.00012 0.00164 D100 3.14146 -0.00000 -0.00001 -0.00003 -0.00003 3.14143 D101 3.14156 -0.00000 0.00003 -0.00021 -0.00018 3.14137 D102 -0.00193 -0.00000 0.00002 -0.00012 -0.00010 -0.00203 D103 0.00131 0.00000 -0.00003 0.00006 0.00002 0.00133 D104 3.14039 0.00000 -0.00005 0.00007 0.00003 3.14042 D105 -3.13838 -0.00000 -0.00002 -0.00004 -0.00006 -3.13844 D106 0.00070 -0.00000 -0.00004 -0.00002 -0.00006 0.00064 Item Value Threshold Converged? Maximum Force 0.000073 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.013849 0.000006 NO RMS Displacement 0.003623 0.000004 NO Predicted change in Energy=-4.201977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172460 5.337094 7.759095 2 9 0 -0.072184 7.414190 1.242575 3 9 0 2.958983 10.137522 4.858605 4 8 0 2.662806 5.909203 5.074609 5 1 0 1.714036 5.734588 5.007281 6 7 0 4.857653 6.183581 1.576811 7 7 0 4.829680 8.200956 2.601444 8 7 0 4.673574 7.206071 3.502813 9 7 0 1.854919 7.718908 8.777869 10 7 0 -0.041200 9.144696 15.996815 11 6 0 4.939598 7.535986 1.466141 12 6 0 4.681792 6.015392 2.874821 13 6 0 4.379737 7.496392 4.881159 14 6 0 2.869070 7.301765 5.167767 15 6 0 2.038505 8.089930 4.107893 16 6 0 1.297182 7.387463 3.154583 17 6 0 0.636840 8.101712 2.163753 18 6 0 0.648065 9.499101 2.130152 19 6 0 1.415323 10.188505 3.055106 20 6 0 2.107092 9.479599 4.001290 21 6 0 2.506886 7.833269 6.496848 22 6 0 2.166476 7.109337 7.622520 23 6 0 1.764242 5.494740 9.385074 24 6 0 1.637933 6.842854 9.764222 25 6 0 1.281838 7.314323 11.109283 26 6 0 1.236743 6.439787 12.204071 27 6 0 0.896238 6.906569 13.464819 28 6 0 0.597146 8.264432 13.643108 29 6 0 0.642747 9.149065 12.555485 30 6 0 0.984040 8.671864 11.300157 31 6 0 0.246023 8.749930 14.941304 32 1 0 5.091970 8.045636 0.524467 33 1 0 4.557719 5.080836 3.400896 34 1 0 1.266165 6.304626 3.128599 35 1 0 0.015655 10.000600 1.396577 36 1 0 2.510794 8.911018 6.619684 37 1 0 1.617098 4.616915 10.000945 38 1 0 1.478381 5.388807 12.085539 39 1 0 0.864371 6.228566 14.311064 40 1 0 0.409905 10.198797 12.700636 41 1 0 1.021821 9.345430 10.450869 42 1 0 4.675321 8.525139 5.073999 43 1 0 4.941559 6.820806 5.530252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.198457 0.000000 3 F 5.663529 5.447952 0.000000 4 O 2.788228 4.942634 4.244179 0.000000 5 H 2.817913 4.492734 4.577971 0.967051 0.000000 6 N 6.793190 5.092092 5.478026 4.138505 4.674616 7 N 6.470230 5.147212 3.513484 4.007994 4.645240 8 N 5.278691 5.260628 3.656693 2.862796 3.631467 9 N 2.609937 7.783780 4.735956 4.200220 4.263181 10 N 9.341207 14.855410 11.577846 11.707888 11.639568 11 C 7.217579 5.018244 4.711649 4.566316 5.117515 12 C 5.532898 5.217389 4.888295 2.987749 3.665215 13 C 4.221037 5.750274 2.999103 2.346155 3.197784 14 C 3.325685 4.906195 2.853976 1.410834 1.953434 15 C 4.574639 3.622386 2.367167 2.465737 2.542010 16 C 5.115824 2.351947 3.637045 2.781489 2.517588 17 C 6.427215 1.350545 4.098670 4.169498 3.853476 18 C 7.164571 2.377689 3.632131 5.061262 4.856513 19 C 6.799776 3.632461 2.374467 4.893570 4.872124 20 C 5.593364 4.077459 1.376070 3.769424 3.897643 21 C 2.817090 5.868101 2.863182 2.397729 2.692932 22 C 1.777508 6.768178 4.175787 2.859811 2.988999 23 C 1.683835 8.564872 6.593311 4.422591 4.384646 24 C 2.563897 8.710304 6.055171 4.890250 4.884930 25 C 3.990790 9.959683 7.060754 6.348128 6.317974 26 C 4.674325 11.082290 8.402097 7.290022 7.246993 27 C 6.053699 12.271054 9.421300 8.631983 8.577429 28 C 6.758146 12.447656 9.287316 9.123225 9.067804 29 C 6.314784 11.467469 8.098392 8.398860 8.353544 30 C 5.007209 10.190795 6.895081 7.014841 6.982891 31 C 8.181854 13.767376 10.533109 10.548092 10.484854 32 H 8.258303 5.251942 5.264064 5.582918 6.070172 33 H 4.974839 5.615949 5.500085 2.660489 3.330824 34 H 4.816532 2.565033 4.533171 2.427740 2.013698 35 H 8.178125 2.592480 4.546159 6.105313 5.841279 36 H 3.766385 6.150250 2.192393 3.379535 3.650257 37 H 2.419293 9.348126 7.662990 5.199260 5.118132 38 H 4.382070 11.138954 8.773315 7.129293 7.090616 39 H 6.740484 13.155541 10.441088 9.415332 9.355551 40 H 7.152732 11.801424 8.246151 9.035069 8.989863 41 H 4.963504 9.472023 5.971049 6.588222 6.568866 42 H 4.861859 6.201034 2.364739 3.300506 4.069500 43 H 3.851889 6.623738 3.922030 2.496267 3.445326 6 7 8 9 10 6 N 0.000000 7 N 2.262843 0.000000 8 N 2.188344 1.351529 0.000000 9 N 7.951658 6.872394 6.002836 0.000000 10 N 15.514621 14.284679 13.493978 7.598771 0.000000 11 C 1.359398 1.320296 2.080299 7.937889 15.444636 12 C 1.320623 2.207554 1.346164 6.763073 14.292862 13 C 3.587560 2.428159 1.438911 4.648502 12.075570 14 C 4.254381 3.352394 2.457125 3.772976 11.363729 15 C 4.241242 3.173700 2.844454 4.688287 12.115452 16 C 4.076230 3.666916 3.399146 5.660589 13.030811 17 C 4.673221 4.216791 4.346318 6.736229 13.888885 18 C 5.386974 4.403771 4.831864 6.986968 13.888305 19 C 5.484014 3.976681 4.439770 6.248373 13.065176 20 C 4.930255 3.317677 3.464714 5.096993 12.190978 21 C 5.696870 4.550245 3.748621 2.375121 9.922800 22 C 6.682069 5.787529 4.823576 1.342935 8.896366 23 C 8.426901 7.920741 6.781878 2.307345 7.765109 24 C 8.822411 7.958459 6.967948 1.336954 6.852968 25 C 10.243683 9.260487 8.329105 2.434667 5.384112 26 C 11.230106 10.402950 9.386741 3.709064 4.830587 27 C 12.551503 11.625846 10.658308 4.852470 3.506994 28 C 12.964466 11.825258 10.980118 5.054715 2.592737 29 C 12.128099 10.840306 10.098201 4.217237 3.508640 30 C 10.758246 9.522515 8.749845 2.833459 4.830454 31 C 14.368818 13.175106 12.362273 6.452866 1.162945 32 H 2.151646 2.099227 3.122573 8.871521 16.338632 33 H 2.152508 3.232372 2.130829 6.570874 14.011501 34 H 3.914266 4.070945 3.544443 5.853296 13.242590 35 H 6.168230 5.278755 5.825962 7.941818 14.625414 36 H 6.194935 4.693365 4.159249 2.551286 9.721001 37 H 9.160877 8.827154 7.633577 3.342878 7.694232 38 H 11.067271 10.444493 9.336750 4.063475 5.631510 39 H 13.345767 12.519153 11.501471 5.815372 3.487926 40 H 12.635026 11.203546 10.570489 4.860660 3.489902 41 H 10.171519 8.799039 8.135580 2.477611 5.650470 42 H 4.212655 2.498489 2.051480 4.724757 11.913745 43 H 4.005345 3.239636 2.081047 4.569568 11.822745 11 12 13 14 15 11 C 0.000000 12 C 2.088792 0.000000 13 C 3.460832 2.511969 0.000000 14 C 4.247821 3.193480 1.549884 0.000000 15 C 3.962581 3.579265 2.536059 1.560248 0.000000 16 C 4.017474 3.662845 3.534838 2.555599 1.397075 17 C 4.395502 4.606516 4.664760 3.827122 2.396765 18 C 4.765710 5.381609 5.050175 4.357551 2.798311 19 C 4.688410 5.302565 4.401102 3.861345 2.429142 20 C 4.269391 4.460801 3.142005 2.585390 1.395439 21 C 5.595934 4.599344 2.496299 1.476526 2.447930 22 C 6.765592 5.483081 3.544488 2.560562 3.651101 23 C 8.772632 7.153081 5.579666 4.719286 5.887178 24 C 8.957655 7.577177 5.638166 4.780555 5.806007 25 C 10.315936 9.002959 6.958424 6.149885 7.084743 26 C 11.411220 9.954063 8.038649 7.274413 8.301440 27 C 12.677271 11.281518 9.282342 8.537524 9.500378 28 C 12.948593 11.734501 9.574426 8.827218 9.645118 29 C 12.001604 10.947558 8.694349 7.933940 8.627382 30 C 10.660419 9.576872 7.356359 6.560237 7.292407 31 C 14.320731 13.143582 10.948309 10.222504 11.000518 32 H 1.081531 3.132779 4.448562 5.201428 4.708136 33 H 3.149106 1.079603 2.838620 3.302407 3.987596 34 H 4.215937 3.437232 3.766445 2.778812 2.177805 35 H 5.506758 6.311887 6.120342 5.444957 3.885076 36 H 5.860786 5.207867 2.918319 2.196843 2.684462 37 H 9.612641 7.882241 6.491207 5.668815 6.853282 38 H 11.373742 9.771989 8.047538 7.310882 8.441128 39 H 13.539161 12.058432 10.143387 9.421808 10.437814 40 H 12.402522 11.502023 9.176425 8.437085 8.996382 41 H 9.967367 9.048815 6.761377 5.958194 6.545478 42 H 3.750321 3.336953 1.087602 2.183570 2.841754 43 H 4.126558 2.787021 1.092420 2.158223 3.472968 16 17 18 19 20 16 C 0.000000 17 C 1.388505 0.000000 18 C 2.435124 1.397838 0.000000 19 C 2.805296 2.399010 1.385461 0.000000 20 C 2.397895 2.727042 2.372825 1.369801 0.000000 21 C 3.582298 4.727033 5.029736 4.310943 3.016297 22 C 4.560206 5.755235 6.179211 5.559386 4.328392 23 C 6.528366 7.759820 8.361498 7.888071 6.706845 24 C 6.640786 7.768786 8.143372 7.500345 6.354835 25 C 7.955051 9.003250 9.262814 8.552690 7.476165 26 C 9.099175 10.194600 10.544657 9.888799 8.791109 27 C 10.329229 11.367046 11.630025 10.927153 9.881550 28 C 10.548378 11.480577 11.579083 10.792463 9.834695 29 C 9.586891 10.444380 10.431209 9.588248 8.684919 30 C 8.252158 9.160758 9.213370 8.394466 7.428805 31 C 11.911676 12.799950 12.839334 12.029898 11.121147 32 H 4.663810 4.747482 4.943590 4.951137 4.801462 33 H 4.001537 5.101912 6.035002 6.006871 5.071011 34 H 1.083593 2.134595 3.403471 3.887436 3.398412 35 H 3.400203 2.140142 1.090677 2.178324 3.380840 36 H 3.975047 4.901224 4.896070 3.941858 2.709658 37 H 7.392628 8.632861 9.312580 8.906627 7.738324 38 H 9.153657 10.320362 10.802484 10.226915 9.082122 39 H 11.224858 12.292990 12.614190 11.944926 10.881407 40 H 9.990895 10.745937 10.596293 9.697794 8.892486 41 H 7.559448 8.388763 8.330525 7.454055 6.541628 42 H 4.048492 4.995813 5.082679 4.179749 2.942363 43 H 4.387071 5.612900 6.096559 5.468280 4.176255 21 22 23 24 25 21 C 0.000000 22 C 1.380976 0.000000 23 C 3.789735 2.423904 0.000000 24 C 3.523030 2.221995 1.406100 0.000000 25 C 4.800480 3.603071 2.552742 1.469107 0.000000 26 C 6.010612 4.722639 3.019622 2.505250 1.401930 27 C 7.211489 5.982230 4.403522 3.774730 2.421466 28 C 7.409592 6.328074 5.211925 4.260267 2.791376 29 C 6.474057 5.551250 4.966220 3.755017 2.422027 30 C 5.108236 4.167092 3.790827 2.476277 1.402866 31 C 8.789801 7.742369 6.616112 5.690037 4.221168 32 H 6.511304 7.734179 9.802611 9.937310 11.273431 33 H 4.622414 5.258799 6.617040 7.219541 8.668281 34 H 3.901441 4.653326 6.328308 6.667788 8.044318 35 H 6.075880 7.193594 9.336830 9.089589 10.156572 36 H 1.084733 2.090523 4.458214 3.863587 4.921003 37 H 4.838942 3.488681 1.082371 2.238588 2.935443 38 H 6.186007 4.832415 2.717618 2.743760 2.167791 39 H 8.144624 6.870797 5.060993 4.652904 3.406545 40 H 6.962761 6.198190 5.912303 4.625249 3.407765 41 H 4.486239 3.782844 4.063855 2.667202 2.150933 42 H 2.684267 3.846265 6.020221 5.835581 7.028973 43 H 2.808384 3.487395 5.168506 5.370376 6.690494 26 27 28 29 30 26 C 0.000000 27 C 1.386835 0.000000 28 C 2.410237 1.401797 0.000000 29 C 2.795802 2.433091 1.402704 0.000000 30 C 2.421381 2.794590 2.409380 1.385659 0.000000 31 C 3.716279 2.449647 1.429793 2.451292 3.716008 32 H 12.403817 13.651166 13.869032 12.874724 11.549144 33 H 9.506394 10.863806 11.433474 10.755649 9.384294 34 H 9.076527 10.360339 10.716498 9.866391 8.512213 35 H 11.444316 12.489632 12.382646 11.208906 10.039133 36 H 6.238234 7.313034 7.308120 6.227359 4.928995 37 H 2.884666 4.214330 5.254525 5.292959 4.304802 38 H 1.084896 2.131878 3.387007 3.880551 3.411695 39 H 2.150045 1.084820 2.159242 3.414746 3.879380 40 H 3.880772 3.414566 2.159880 1.084999 2.150000 41 H 3.400393 3.879137 3.396954 2.147478 1.084624 42 H 8.185991 9.343826 9.493635 8.521946 7.239621 43 H 7.642690 8.906701 9.315387 8.558883 7.237415 31 32 33 34 35 31 C 0.000000 32 H 15.225781 0.000000 33 H 12.854337 4.165249 0.000000 34 H 12.106205 4.944633 3.522234 0.000000 35 H 13.604295 5.509214 6.989400 4.268946 0.000000 36 H 8.625804 6.675554 5.405625 4.531010 5.890140 37 H 6.585500 10.659948 7.240381 7.085243 10.275399 38 H 4.579438 12.400610 9.219554 9.006139 11.732949 39 H 2.671485 14.534256 11.575399 11.189940 13.480821 40 H 2.673325 13.221835 11.396624 10.369264 11.312668 41 H 4.595703 10.806898 8.966128 7.932329 9.133555 42 H 10.818175 4.593665 3.830969 4.509723 6.116609 43 H 10.692870 5.155648 2.776506 4.420736 7.173764 36 37 38 39 40 36 H 0.000000 37 H 5.538135 0.000000 38 H 6.583875 2.227238 0.000000 39 H 8.310450 4.662740 2.456658 0.000000 40 H 6.561256 6.316886 4.965480 4.308451 0.000000 41 H 4.133248 4.787029 4.305283 4.963943 2.482766 42 H 2.687605 6.992978 8.319777 10.252851 8.897218 43 H 3.385922 5.991350 7.550895 9.699323 9.130231 41 42 43 41 H 0.000000 42 H 6.552227 0.000000 43 H 6.778684 1.784320 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3398275 0.0578178 0.0549555 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1495285313 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1047615536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.000613 -0.000214 -0.000249 Rot= 1.000000 0.000001 -0.000007 -0.000035 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 2998. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3189 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2998. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2337 1818. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59122491 A.U. after 10 cycles NFock= 10 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 -0.000003158 0.000014074 -0.000006360 2 9 0.000001028 0.000012310 0.000003124 3 9 -0.000011737 -0.000046656 -0.000008568 4 8 0.000041152 0.000039773 -0.000021240 5 1 -0.000045913 -0.000005396 0.000016117 6 7 0.000071981 -0.000000086 0.000016034 7 7 0.000065069 0.000016163 0.000021374 8 7 -0.000026169 0.000019289 0.000000998 9 7 -0.000011822 -0.000008260 0.000014910 10 7 0.000064852 0.000005412 -0.000009014 11 6 -0.000106451 -0.000011591 0.000002522 12 6 -0.000016987 -0.000010188 -0.000014292 13 6 0.000005729 0.000012209 -0.000008053 14 6 -0.000059734 -0.000062689 0.000016999 15 6 0.000013218 0.000050679 -0.000032728 16 6 -0.000009319 -0.000038145 -0.000010474 17 6 0.000012187 0.000034067 0.000024551 18 6 -0.000012911 -0.000020864 -0.000011971 19 6 -0.000027305 -0.000014090 -0.000041843 20 6 0.000064486 -0.000010908 0.000064931 21 6 0.000023327 0.000000109 -0.000004044 22 6 0.000015814 -0.000015160 0.000005178 23 6 0.000004167 -0.000010472 0.000019775 24 6 -0.000000323 0.000018692 -0.000021409 25 6 0.000010683 -0.000001567 -0.000010694 26 6 -0.000016186 0.000009743 0.000012415 27 6 0.000011672 0.000001714 -0.000024604 28 6 0.000053304 0.000013393 -0.000002448 29 6 0.000011147 -0.000017731 -0.000000432 30 6 -0.000007152 0.000009973 0.000006079 31 6 -0.000124343 -0.000014732 0.000013505 32 1 0.000003219 0.000000289 0.000000188 33 1 -0.000001020 -0.000008913 -0.000006703 34 1 0.000008022 0.000001846 -0.000007445 35 1 0.000003903 0.000013452 -0.000002915 36 1 -0.000006641 0.000009365 0.000001101 37 1 0.000004785 0.000000008 -0.000003058 38 1 -0.000001094 -0.000009987 -0.000001699 39 1 0.000001006 -0.000004129 0.000005908 40 1 0.000000206 0.000006269 0.000002754 41 1 0.000000883 0.000000205 -0.000000889 42 1 -0.000010541 0.000026079 0.000009193 43 1 0.000006965 -0.000003549 -0.000006772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124343 RMS 0.000026376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109226 RMS 0.000018611 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= -2.31D-07 DEPred=-4.20D-07 R= 5.49D-01 Trust test= 5.49D-01 RLast= 9.14D-03 DXMaxT set to 3.84D-01 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00333 0.00385 0.00964 0.01162 0.01245 Eigenvalues --- 0.01348 0.01485 0.01546 0.01693 0.01791 Eigenvalues --- 0.01798 0.01835 0.01906 0.02023 0.02060 Eigenvalues --- 0.02064 0.02106 0.02123 0.02131 0.02139 Eigenvalues --- 0.02165 0.02166 0.02168 0.02197 0.02200 Eigenvalues --- 0.02212 0.02258 0.02281 0.02296 0.02358 Eigenvalues --- 0.02449 0.02503 0.02510 0.02833 0.03277 Eigenvalues --- 0.04426 0.05398 0.05519 0.06120 0.07353 Eigenvalues --- 0.08008 0.08455 0.09226 0.11970 0.12890 Eigenvalues --- 0.15672 0.15789 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16056 0.16073 Eigenvalues --- 0.16197 0.16767 0.19301 0.22040 0.22326 Eigenvalues --- 0.22806 0.23019 0.23547 0.23559 0.23696 Eigenvalues --- 0.24009 0.24149 0.24795 0.24962 0.24981 Eigenvalues --- 0.25054 0.25171 0.25619 0.25894 0.26473 Eigenvalues --- 0.26864 0.28407 0.29654 0.33196 0.34225 Eigenvalues --- 0.34383 0.34839 0.34900 0.35093 0.35271 Eigenvalues --- 0.35305 0.35343 0.35384 0.35539 0.35727 Eigenvalues --- 0.35763 0.35874 0.36106 0.36360 0.37285 Eigenvalues --- 0.40427 0.41047 0.41560 0.42295 0.42543 Eigenvalues --- 0.43232 0.43887 0.44325 0.45388 0.45482 Eigenvalues --- 0.46373 0.46518 0.46698 0.46926 0.48118 Eigenvalues --- 0.48638 0.49591 0.51496 0.52090 0.52242 Eigenvalues --- 0.53840 0.54072 0.55482 0.55753 0.56824 Eigenvalues --- 0.59934 0.66501 1.26378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.71621807D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76100 0.91127 -0.23428 -0.32344 -0.09088 RFO-DIIS coefs: -0.02035 -0.00954 0.00620 Iteration 1 RMS(Cart)= 0.00163821 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35900 -0.00001 0.00016 -0.00011 0.00005 3.35905 R2 3.18199 0.00001 -0.00009 0.00005 -0.00005 3.18194 R3 2.55216 -0.00001 0.00003 -0.00003 -0.00000 2.55216 R4 2.60040 -0.00004 0.00000 -0.00003 -0.00003 2.60037 R5 1.82746 0.00004 -0.00014 0.00015 0.00001 1.82747 R6 2.66609 -0.00003 0.00035 -0.00028 0.00008 2.66617 R7 2.56889 -0.00000 0.00006 -0.00003 0.00002 2.56891 R8 2.49562 -0.00002 -0.00008 0.00008 -0.00000 2.49561 R9 2.55402 -0.00001 -0.00007 0.00008 0.00001 2.55403 R10 2.49500 0.00000 -0.00002 0.00001 -0.00002 2.49498 R11 2.54388 0.00002 0.00002 -0.00002 0.00001 2.54389 R12 2.71915 -0.00002 0.00001 -0.00004 -0.00002 2.71912 R13 2.53778 -0.00000 0.00004 -0.00002 0.00002 2.53780 R14 2.52648 -0.00003 0.00009 -0.00010 -0.00001 2.52646 R15 2.19765 -0.00002 0.00003 -0.00003 -0.00000 2.19765 R16 2.04380 0.00000 -0.00005 0.00005 -0.00000 2.04380 R17 2.04015 0.00000 -0.00006 0.00006 0.00000 2.04016 R18 2.92886 -0.00001 0.00003 0.00004 0.00007 2.92893 R19 2.05527 0.00002 -0.00004 0.00006 0.00002 2.05529 R20 2.06437 0.00000 -0.00006 0.00005 -0.00000 2.06437 R21 2.94844 -0.00002 -0.00013 -0.00003 -0.00016 2.94828 R22 2.79023 -0.00000 -0.00005 0.00004 -0.00000 2.79023 R23 2.64009 0.00001 -0.00005 0.00003 -0.00002 2.64006 R24 2.63700 -0.00006 0.00002 -0.00004 -0.00001 2.63698 R25 2.62389 0.00001 0.00001 0.00002 0.00003 2.62392 R26 2.04769 -0.00000 -0.00003 0.00003 0.00000 2.04770 R27 2.64153 -0.00002 0.00012 -0.00014 -0.00002 2.64151 R28 2.61814 -0.00001 0.00004 -0.00004 -0.00000 2.61814 R29 2.06108 0.00001 -0.00004 0.00004 0.00000 2.06108 R30 2.58855 0.00003 -0.00014 0.00013 -0.00001 2.58854 R31 2.60967 -0.00001 -0.00001 -0.00002 -0.00003 2.60964 R32 2.04985 0.00001 0.00000 0.00000 0.00001 2.04986 R33 2.65714 0.00001 0.00000 0.00002 0.00003 2.65717 R34 2.04538 -0.00000 -0.00000 0.00000 -0.00000 2.04538 R35 2.77621 -0.00001 0.00008 -0.00010 -0.00002 2.77619 R36 2.64926 -0.00000 0.00005 -0.00005 0.00000 2.64926 R37 2.65103 0.00001 0.00003 -0.00003 0.00000 2.65104 R38 2.62074 -0.00002 0.00001 -0.00001 -0.00000 2.62074 R39 2.05016 0.00001 -0.00007 0.00007 -0.00000 2.05016 R40 2.64901 0.00000 0.00003 -0.00003 -0.00000 2.64901 R41 2.05001 0.00001 -0.00004 0.00004 -0.00000 2.05001 R42 2.65073 -0.00001 0.00004 -0.00004 0.00000 2.65073 R43 2.70192 0.00002 -0.00009 0.00010 0.00000 2.70192 R44 2.61852 -0.00000 -0.00003 0.00003 -0.00000 2.61852 R45 2.05035 0.00001 -0.00003 0.00003 0.00000 2.05035 R46 2.04964 0.00000 -0.00003 0.00003 -0.00000 2.04964 A1 1.55083 -0.00000 -0.00004 0.00002 -0.00002 1.55081 A2 1.90314 -0.00001 0.00009 -0.00018 -0.00009 1.90306 A3 1.78723 -0.00000 -0.00029 0.00028 -0.00001 1.78722 A4 1.78477 -0.00002 -0.00027 0.00024 -0.00002 1.78475 A5 1.91693 0.00001 0.00011 -0.00008 0.00002 1.91696 A6 2.11054 -0.00003 -0.00010 0.00007 -0.00004 2.11050 A7 2.24795 0.00002 -0.00002 0.00001 -0.00001 2.24794 A8 1.95512 0.00000 0.00000 -0.00001 -0.00000 1.95512 A9 2.01091 0.00001 0.00034 -0.00032 0.00002 2.01092 A10 2.15099 -0.00001 -0.00017 0.00015 -0.00002 2.15097 A11 2.12126 -0.00001 -0.00017 0.00017 -0.00000 2.12126 A12 1.92483 -0.00001 0.00011 -0.00013 -0.00001 1.92481 A13 2.21992 -0.00001 0.00001 0.00001 0.00002 2.21994 A14 2.13843 0.00001 -0.00012 0.00011 -0.00000 2.13843 A15 1.92927 -0.00001 0.00002 -0.00004 -0.00002 1.92924 A16 1.88094 0.00001 -0.00007 0.00005 -0.00002 1.88091 A17 1.91704 0.00000 0.00016 -0.00011 0.00005 1.91709 A18 1.92932 -0.00002 0.00005 -0.00015 -0.00010 1.92922 A19 1.88993 0.00002 -0.00006 0.00016 0.00010 1.89002 A20 1.91754 0.00000 -0.00009 0.00009 -0.00000 1.91754 A21 1.82786 0.00004 -0.00004 0.00009 0.00005 1.82790 A22 1.95620 0.00000 0.00029 -0.00024 0.00005 1.95625 A23 1.95938 0.00000 -0.00032 0.00025 -0.00007 1.95932 A24 1.90690 -0.00005 -0.00013 -0.00011 -0.00023 1.90666 A25 1.93943 -0.00004 -0.00027 -0.00005 -0.00032 1.93911 A26 1.87449 0.00004 0.00044 0.00005 0.00049 1.87498 A27 2.08518 0.00006 0.00017 -0.00009 0.00008 2.08526 A28 2.12798 -0.00009 -0.00013 0.00003 -0.00010 2.12787 A29 2.06540 0.00003 -0.00006 0.00006 0.00000 2.06541 A30 2.07218 -0.00003 0.00016 -0.00014 0.00002 2.07219 A31 2.13414 0.00002 -0.00009 0.00005 -0.00003 2.13410 A32 2.07524 0.00001 -0.00004 0.00007 0.00002 2.07526 A33 2.06523 0.00000 -0.00006 0.00004 -0.00001 2.06522 A34 2.09062 -0.00002 0.00020 -0.00018 0.00002 2.09064 A35 2.12653 0.00002 -0.00016 0.00016 0.00000 2.12654 A36 2.07812 -0.00001 -0.00002 -0.00002 -0.00004 2.07808 A37 2.06141 0.00002 -0.00007 0.00010 0.00004 2.06145 A38 2.14282 -0.00001 0.00009 -0.00008 0.00001 2.14284 A39 2.07522 0.00001 0.00009 -0.00002 0.00006 2.07529 A40 2.04764 -0.00004 -0.00005 0.00002 -0.00003 2.04761 A41 2.08926 0.00005 0.00006 0.00001 0.00007 2.08933 A42 2.14520 -0.00001 -0.00003 -0.00001 -0.00004 2.14516 A43 2.22118 0.00004 -0.00013 0.00015 0.00002 2.22120 A44 2.04733 -0.00002 0.00009 -0.00005 0.00003 2.04736 A45 2.01465 -0.00002 0.00004 -0.00009 -0.00006 2.01459 A46 1.96844 0.00000 -0.00002 0.00001 -0.00000 1.96843 A47 2.19502 0.00002 -0.00001 0.00007 0.00006 2.19508 A48 2.11824 -0.00003 0.00003 -0.00009 -0.00005 2.11819 A49 1.95187 -0.00001 0.00011 -0.00008 0.00003 1.95190 A50 2.10189 0.00000 -0.00006 0.00003 -0.00002 2.10187 A51 2.22930 0.00001 -0.00005 0.00004 -0.00001 2.22929 A52 1.99844 0.00001 -0.00006 0.00005 -0.00001 1.99843 A53 2.09962 -0.00001 0.00009 -0.00009 -0.00000 2.09962 A54 2.18504 0.00000 -0.00003 0.00005 0.00001 2.18505 A55 2.12067 -0.00000 -0.00002 0.00001 -0.00001 2.12066 A56 2.07897 0.00001 0.00001 0.00000 0.00001 2.07898 A57 2.08355 -0.00000 0.00001 -0.00001 0.00000 2.08355 A58 2.10349 0.00000 0.00000 -0.00001 -0.00000 2.10348 A59 2.10810 -0.00000 0.00006 -0.00003 0.00002 2.10813 A60 2.07153 -0.00000 -0.00006 0.00004 -0.00002 2.07151 A61 2.08753 0.00001 -0.00005 0.00006 0.00000 2.08753 A62 2.10135 -0.00000 -0.00002 0.00001 -0.00001 2.10133 A63 2.09430 -0.00000 0.00008 -0.00007 0.00001 2.09431 A64 2.10058 -0.00000 0.00008 -0.00007 0.00001 2.10058 A65 2.09070 0.00000 -0.00006 0.00005 -0.00001 2.09069 A66 2.09191 0.00000 -0.00002 0.00003 0.00000 2.09192 A67 2.08663 0.00000 -0.00006 0.00005 -0.00001 2.08662 A68 2.09377 -0.00000 0.00008 -0.00007 0.00001 2.09378 A69 2.10278 -0.00000 -0.00002 0.00002 -0.00000 2.10278 A70 2.10459 -0.00000 0.00002 -0.00002 0.00000 2.10460 A71 2.07947 0.00000 0.00004 -0.00003 0.00001 2.07948 A72 2.09912 0.00000 -0.00006 0.00005 -0.00001 2.09911 A73 3.14177 0.00001 0.00001 0.00003 0.00004 3.14181 A74 3.13981 0.00011 0.00091 0.00109 0.00200 3.14181 D1 -0.00805 -0.00000 0.00022 -0.00039 -0.00017 -0.00822 D2 3.07523 -0.00001 0.00026 -0.00037 -0.00010 3.07513 D3 0.00115 0.00000 -0.00040 0.00055 0.00015 0.00129 D4 3.12738 0.00000 -0.00016 0.00024 0.00008 3.12746 D5 -2.88003 -0.00000 0.00070 -0.00076 -0.00006 -2.88008 D6 -0.81466 -0.00004 0.00068 -0.00096 -0.00028 -0.81494 D7 1.29692 0.00001 0.00123 -0.00090 0.00034 1.29726 D8 0.00271 0.00005 0.00055 -0.00003 0.00052 0.00322 D9 3.13569 -0.00000 0.00013 -0.00017 -0.00004 3.13564 D10 -0.01037 -0.00003 -0.00031 -0.00001 -0.00032 -0.01069 D11 3.13071 -0.00002 -0.00000 -0.00011 -0.00011 3.13060 D12 -0.01205 0.00002 0.00030 -0.00006 0.00024 -0.01181 D13 -3.03131 0.00002 0.00043 -0.00001 0.00042 -3.03089 D14 0.00578 -0.00004 -0.00053 0.00006 -0.00048 0.00530 D15 -3.12736 0.00000 -0.00012 0.00019 0.00007 -3.12729 D16 0.01486 0.00000 0.00001 0.00004 0.00006 0.01492 D17 -3.12625 -0.00001 -0.00028 0.00014 -0.00014 -3.12639 D18 3.02173 0.00000 -0.00013 -0.00001 -0.00014 3.02159 D19 -0.11938 -0.00001 -0.00043 0.00008 -0.00035 -0.11973 D20 1.75615 -0.00002 0.00002 -0.00032 -0.00029 1.75585 D21 -0.35397 0.00001 -0.00000 -0.00014 -0.00015 -0.35412 D22 -2.44261 -0.00000 0.00006 -0.00022 -0.00016 -2.44277 D23 -1.23762 -0.00002 0.00017 -0.00025 -0.00008 -1.23770 D24 2.93545 0.00000 0.00014 -0.00007 0.00007 2.93552 D25 0.84681 -0.00000 0.00021 -0.00015 0.00006 0.84687 D26 0.01295 0.00000 0.00004 0.00010 0.00014 0.01309 D27 -3.07323 0.00000 -0.00000 0.00007 0.00007 -3.07316 D28 -0.01229 -0.00000 -0.00036 0.00033 -0.00002 -0.01231 D29 -3.14026 -0.00000 -0.00016 -0.00000 -0.00016 -3.14043 D30 1.20761 0.00001 0.00084 -0.00006 0.00078 1.20839 D31 -0.89093 0.00001 0.00059 0.00023 0.00081 -0.89011 D32 -2.95616 0.00002 0.00029 0.00027 0.00055 -2.95560 D33 -2.99450 -0.00000 0.00080 -0.00012 0.00068 -2.99382 D34 1.19016 -0.00000 0.00054 0.00017 0.00071 1.19087 D35 -0.87507 0.00001 0.00024 0.00021 0.00045 -0.87462 D36 -0.89312 0.00000 0.00068 -0.00000 0.00067 -0.89245 D37 -2.99165 -0.00000 0.00042 0.00028 0.00071 -2.99095 D38 1.22630 0.00001 0.00012 0.00033 0.00045 1.22674 D39 -0.08403 0.00000 -0.00033 -0.00016 -0.00048 -0.08451 D40 -3.12064 0.00001 -0.00014 -0.00013 -0.00026 -3.12090 D41 1.93387 0.00002 -0.00028 -0.00026 -0.00054 1.93333 D42 -1.10274 0.00003 -0.00009 -0.00023 -0.00032 -1.10306 D43 -2.24393 -0.00003 -0.00042 -0.00035 -0.00077 -2.24470 D44 1.00264 -0.00002 -0.00023 -0.00032 -0.00055 1.00209 D45 0.14248 0.00001 0.00064 0.00032 0.00096 0.14344 D46 -3.00699 0.00001 0.00031 0.00022 0.00053 -3.00647 D47 -1.89806 -0.00002 0.00108 0.00008 0.00116 -1.89690 D48 1.23566 -0.00003 0.00074 -0.00002 0.00072 1.23638 D49 2.30043 0.00004 0.00111 0.00021 0.00133 2.30176 D50 -0.84904 0.00004 0.00078 0.00011 0.00089 -0.84815 D51 -3.06641 0.00001 -0.00005 0.00009 0.00004 -3.06637 D52 0.01302 0.00000 0.00042 -0.00026 0.00016 0.01318 D53 -0.02604 -0.00001 -0.00024 0.00006 -0.00017 -0.02621 D54 3.05339 -0.00001 0.00023 -0.00029 -0.00006 3.05333 D55 0.01824 -0.00000 0.00038 -0.00046 -0.00009 0.01815 D56 3.10950 -0.00000 0.00012 -0.00023 -0.00011 3.10939 D57 -3.01952 0.00000 0.00055 -0.00042 0.00012 -3.01939 D58 0.07175 0.00000 0.00030 -0.00020 0.00010 0.07185 D59 3.13616 0.00000 0.00053 -0.00059 -0.00006 3.13610 D60 -0.04849 0.00000 0.00002 0.00015 0.00017 -0.04832 D61 0.05460 0.00000 0.00008 -0.00025 -0.00017 0.05443 D62 -3.13005 0.00001 -0.00043 0.00049 0.00006 -3.12999 D63 -3.10503 0.00000 -0.00036 0.00050 0.00014 -3.10489 D64 0.07917 -0.00000 -0.00044 0.00039 -0.00006 0.07911 D65 0.08023 -0.00000 0.00016 -0.00025 -0.00009 0.08014 D66 -3.01876 -0.00001 0.00008 -0.00037 -0.00029 -3.01905 D67 -0.03516 -0.00000 -0.00011 0.00013 0.00002 -0.03514 D68 3.06174 0.00000 -0.00003 0.00026 0.00022 3.06196 D69 3.04958 -0.00000 -0.00038 0.00033 -0.00005 3.04953 D70 -0.04053 0.00000 -0.00012 0.00010 -0.00002 -0.04055 D71 0.06376 -0.00000 -0.00081 0.00008 -0.00073 0.06303 D72 -3.14080 -0.00000 -0.00076 0.00010 -0.00066 -3.14146 D73 -3.07008 0.00000 -0.00047 0.00017 -0.00030 -3.07038 D74 0.00854 0.00000 -0.00042 0.00020 -0.00023 0.00831 D75 0.00605 -0.00000 0.00053 -0.00064 -0.00011 0.00595 D76 3.13326 0.00000 0.00032 -0.00028 0.00004 3.13330 D77 -3.11880 -0.00000 0.00027 -0.00030 -0.00003 -3.11883 D78 0.00841 -0.00000 0.00006 0.00005 0.00011 0.00852 D79 -2.97931 -0.00001 -0.00042 -0.00025 -0.00067 -2.97998 D80 0.15931 -0.00001 -0.00050 -0.00018 -0.00068 0.15863 D81 0.17744 -0.00001 -0.00020 -0.00062 -0.00082 0.17662 D82 -2.96712 -0.00001 -0.00027 -0.00056 -0.00083 -2.96795 D83 -3.14006 -0.00000 -0.00011 0.00006 -0.00006 -3.14012 D84 0.01439 -0.00000 -0.00014 0.00003 -0.00011 0.01428 D85 0.00450 -0.00000 -0.00004 -0.00001 -0.00004 0.00446 D86 -3.12423 -0.00000 -0.00006 -0.00003 -0.00010 -3.12432 D87 3.14011 0.00000 0.00011 -0.00004 0.00007 3.14018 D88 0.00100 -0.00000 0.00013 -0.00010 0.00003 0.00104 D89 -0.00438 0.00000 0.00003 0.00002 0.00005 -0.00433 D90 3.13969 0.00000 0.00006 -0.00004 0.00002 3.13971 D91 -0.00158 0.00000 0.00003 -0.00001 0.00002 -0.00155 D92 -3.13892 -0.00000 -0.00001 -0.00001 -0.00002 -3.13894 D93 3.12742 0.00000 0.00005 0.00002 0.00007 3.12749 D94 -0.00992 -0.00000 0.00002 0.00001 0.00003 -0.00989 D95 -0.00152 -0.00000 -0.00001 0.00000 -0.00001 -0.00153 D96 -3.14125 -0.00001 -0.00002 -0.00003 -0.00006 -3.14131 D97 3.13584 -0.00000 0.00002 0.00001 0.00003 3.13587 D98 -0.00389 -0.00000 0.00001 -0.00003 -0.00002 -0.00391 D99 0.00164 0.00000 0.00001 0.00001 0.00002 0.00166 D100 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D101 3.14137 0.00001 0.00002 0.00005 0.00007 3.14144 D102 -0.00203 0.00000 0.00001 0.00004 0.00005 -0.00198 D103 0.00133 -0.00000 -0.00002 -0.00002 -0.00004 0.00129 D104 3.14042 -0.00000 -0.00004 0.00004 -0.00001 3.14041 D105 -3.13844 -0.00000 -0.00001 -0.00001 -0.00002 -3.13847 D106 0.00064 0.00000 -0.00004 0.00005 0.00001 0.00065 Item Value Threshold Converged? Maximum Force 0.000109 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.007128 0.000006 NO RMS Displacement 0.001638 0.000004 NO Predicted change in Energy=-3.449905D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171601 5.336747 7.759425 2 9 0 -0.069078 7.413611 1.239033 3 9 0 2.957359 10.136964 4.858994 4 8 0 2.661240 5.908777 5.074654 5 1 0 1.712499 5.734216 5.006724 6 7 0 4.857985 6.185272 1.577356 7 7 0 4.829363 8.202048 2.603187 8 7 0 4.672966 7.206588 3.503879 9 7 0 1.853637 7.718653 8.777928 10 7 0 -0.037428 9.145358 15.997956 11 6 0 4.939486 7.537783 1.467501 12 6 0 4.681532 6.016281 2.875180 13 6 0 4.378324 7.496079 4.882215 14 6 0 2.867423 7.301395 5.167759 15 6 0 2.037935 8.089397 4.107045 16 6 0 1.297924 7.386928 3.152738 17 6 0 0.638616 8.101178 2.161199 18 6 0 0.649737 9.498560 2.127694 19 6 0 1.415816 10.187937 3.053645 20 6 0 2.106531 9.479073 4.000624 21 6 0 2.504752 7.832910 6.496701 22 6 0 2.165018 7.108992 7.622567 23 6 0 1.764133 5.494554 9.385551 24 6 0 1.637410 6.842693 9.764522 25 6 0 1.281825 7.314263 11.109673 26 6 0 1.236775 6.439724 12.204461 27 6 0 0.896819 6.906606 13.465318 28 6 0 0.598217 8.264562 13.643714 29 6 0 0.643764 9.149199 12.556091 30 6 0 0.984496 8.671894 11.300650 31 6 0 0.247592 8.750135 14.942019 32 1 0 5.092181 8.048007 0.526192 33 1 0 4.557445 5.081396 3.400668 34 1 0 1.267108 6.304086 3.126642 35 1 0 0.018322 10.000071 1.393268 36 1 0 2.508054 8.910679 6.619404 37 1 0 1.617629 4.616778 10.001645 38 1 0 1.477969 5.388651 12.085853 39 1 0 0.864970 6.228591 14.311553 40 1 0 0.411304 10.199005 12.701320 41 1 0 1.022220 9.345464 10.451362 42 1 0 4.673755 8.524741 5.075812 43 1 0 4.939774 6.820156 5.531276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.200662 0.000000 3 F 5.663215 5.447944 0.000000 4 O 2.788362 4.942788 4.244027 0.000000 5 H 2.818886 4.493315 4.577739 0.967055 0.000000 6 N 6.793720 5.089128 5.476988 4.139231 4.675264 7 N 6.469964 5.145607 3.512402 4.008491 4.645646 8 N 5.278523 5.259217 3.656057 2.863336 3.631913 9 N 2.609967 7.786194 4.735449 4.200251 4.263788 10 N 9.341237 14.860207 11.577067 11.707979 11.640674 11 C 7.217621 5.015309 4.710287 4.566795 5.117851 12 C 5.533297 5.215152 4.887569 2.988449 3.665815 13 C 4.220270 5.749692 2.998993 2.346260 3.197856 14 C 3.325770 4.906172 2.853748 1.410874 1.953416 15 C 4.575460 3.622387 2.367129 2.465741 2.542088 16 C 5.117434 2.351951 3.636996 2.781604 2.518054 17 C 6.429017 1.350544 4.098670 4.169634 3.853926 18 C 7.166112 2.377694 3.632173 5.061350 4.856806 19 C 6.800708 3.632439 2.374498 4.893544 4.872184 20 C 5.593898 4.077474 1.376055 3.769384 3.897622 21 C 2.817142 5.868857 2.862797 2.397705 2.692993 22 C 1.777534 6.770043 4.175375 2.859827 2.989551 23 C 1.683810 8.567917 6.592835 4.422693 4.385684 24 C 2.563912 8.713324 6.054642 4.890326 4.885796 25 C 3.990793 9.963149 7.060173 6.348198 6.318861 26 C 4.674270 11.085771 8.401540 7.290072 7.247860 27 C 6.053655 12.274854 9.420713 8.632038 8.578324 28 C 6.758143 12.451727 9.286697 9.123299 9.068730 29 C 6.314830 11.471539 8.097758 8.398954 8.354474 30 C 5.007264 10.194578 6.894457 7.014934 6.983798 31 C 8.181851 13.771652 10.532498 10.548170 10.485790 32 H 8.258353 5.248733 5.262546 5.583394 6.070507 33 H 4.975562 5.613965 5.499615 2.661275 3.331562 34 H 4.818354 2.565055 4.533095 2.427884 2.014406 35 H 8.179925 2.592528 4.546200 6.105433 5.841645 36 H 3.766410 6.150708 2.191961 3.379517 3.650145 37 H 2.419254 9.351504 7.662518 5.199387 5.119268 38 H 4.381985 11.142141 8.772831 7.129345 7.091437 39 H 6.740404 13.159312 10.440515 9.415369 9.356418 40 H 7.152798 11.805643 8.245503 9.035170 8.990787 41 H 4.963609 9.475758 5.970412 6.588338 6.569755 42 H 4.860644 6.200802 2.364802 3.300528 4.069502 43 H 3.850706 6.623001 3.922136 2.496164 3.445247 6 7 8 9 10 6 N 0.000000 7 N 2.262860 0.000000 8 N 2.188335 1.351535 0.000000 9 N 7.951453 6.871393 6.002202 0.000000 10 N 15.513892 14.282692 13.492538 7.598711 0.000000 11 C 1.359410 1.320287 2.080278 7.937098 15.443059 12 C 1.320621 2.207581 1.346168 6.762951 14.292199 13 C 3.587532 2.428126 1.438899 4.647598 12.073884 14 C 4.254299 3.352225 2.457126 3.772955 11.363604 15 C 4.240012 3.172751 2.843686 4.689197 12.116762 16 C 4.074289 3.665717 3.398048 5.662299 13.033605 17 C 4.670614 4.215197 4.345004 6.738228 13.892558 18 C 5.384245 4.401853 4.830465 6.988781 13.891764 19 C 5.481723 3.974792 4.438489 6.249518 13.067290 20 C 4.928677 3.316239 3.463746 5.097614 12.191960 21 C 5.696698 4.549673 3.748388 2.375080 9.922653 22 C 6.682058 5.786854 4.823165 1.342946 8.896330 23 C 8.427153 7.920013 6.781330 2.307343 7.765171 24 C 8.822357 7.957457 6.967257 1.336947 6.852959 25 C 10.243466 9.259238 8.328237 2.434652 5.384111 26 C 11.230016 10.401775 9.385926 3.709084 4.830595 27 C 12.551286 11.624498 10.657370 4.852477 3.507005 28 C 12.964030 11.823694 10.979032 5.054698 2.592739 29 C 12.127536 10.838663 10.097066 4.217199 3.508628 30 C 10.757771 9.521009 8.748804 2.833407 4.830443 31 C 14.368314 13.173450 12.361129 6.452856 1.162944 32 H 2.151646 2.099217 3.122555 8.870615 16.336846 33 H 2.152518 3.232396 2.130831 6.571197 14.011434 34 H 3.912646 4.070125 3.543541 5.855087 13.245578 35 H 6.165137 5.276638 5.824426 7.943958 14.629783 36 H 6.194535 4.692614 4.158998 2.551160 9.720688 37 H 9.161262 8.826470 7.633031 3.342874 7.694348 38 H 11.067412 10.443562 9.336122 4.063545 5.631503 39 H 13.345629 12.517858 11.500571 5.815389 3.487952 40 H 12.634302 11.201757 10.569259 4.860604 3.489891 41 H 10.170934 8.797477 8.134510 2.477529 5.650450 42 H 4.212630 2.498443 2.051463 4.723189 11.911072 43 H 4.005402 3.239679 2.081070 4.568621 11.820765 11 12 13 14 15 11 C 0.000000 12 C 2.088796 0.000000 13 C 3.460768 2.511957 0.000000 14 C 4.247497 3.193498 1.549922 0.000000 15 C 3.961120 3.578256 2.535811 1.560164 0.000000 16 C 4.015439 3.661218 3.534384 2.555573 1.397062 17 C 4.392734 4.604534 4.664278 3.827093 2.396779 18 C 4.762609 5.379626 5.049720 4.357484 2.798332 19 C 4.685661 5.300894 4.400708 3.861188 2.429106 20 C 4.267430 4.459618 3.141738 2.585236 1.395432 21 C 5.595344 4.599340 2.496055 1.476524 2.448297 22 C 6.765085 5.483115 3.543739 2.560561 3.651881 23 C 8.772295 7.153205 5.578542 4.719289 5.888192 24 C 8.956975 7.577115 5.637060 4.780540 5.807042 25 C 10.315033 9.002757 6.957197 6.149847 7.085854 26 C 11.410439 9.953951 8.037444 7.274384 8.302495 27 C 12.676322 11.281301 9.281056 8.537483 9.501495 28 C 12.947393 11.734120 9.573068 8.827163 9.646322 29 C 12.000279 10.947090 8.692992 7.933882 8.628630 30 C 10.659220 9.576476 7.355060 6.560185 7.293626 31 C 14.319438 13.143150 10.946929 10.222451 11.001752 32 H 1.081531 3.132777 4.448501 5.201070 4.706660 33 H 3.149115 1.079604 2.838619 3.302602 3.986850 34 H 4.214394 3.435747 3.765972 2.778812 2.177774 35 H 5.503292 6.309689 6.119832 5.444907 3.885112 36 H 5.859932 5.207760 2.918360 2.196864 2.684671 37 H 9.612420 7.882424 6.490021 5.668828 6.854345 38 H 11.373226 9.772064 8.046472 7.310895 8.442095 39 H 13.538291 12.058269 10.142120 9.421767 10.438890 40 H 12.401017 11.501437 9.175045 8.437014 8.997662 41 H 9.966065 9.048346 6.760108 5.958142 6.546735 42 H 3.750281 3.336947 1.087615 2.183544 2.841757 43 H 4.126651 2.787068 1.092418 2.158327 3.472762 16 17 18 19 20 16 C 0.000000 17 C 1.388521 0.000000 18 C 2.435129 1.397828 0.000000 19 C 2.805240 2.398972 1.385461 0.000000 20 C 2.397880 2.727060 2.372866 1.369798 0.000000 21 C 3.582935 4.727685 5.030278 4.311215 3.016427 22 C 4.561631 5.756812 6.180594 5.560239 4.328877 23 C 6.530420 7.762251 8.363638 7.889373 6.707538 24 C 6.642826 7.771222 8.145568 7.501709 6.355556 25 C 7.957283 9.006006 9.265346 8.554270 7.476972 26 C 9.101353 10.197320 10.547148 9.890328 8.791874 27 C 10.331549 11.369994 11.632755 10.928834 9.882379 28 C 10.550849 11.483749 11.582060 10.794323 9.835610 29 C 9.589399 10.447591 10.434249 9.590178 8.685880 30 C 8.254565 9.163783 9.216212 8.396280 7.429729 31 C 11.914222 12.803258 12.842460 12.031852 11.122100 32 H 4.661776 4.744504 4.940063 4.948028 4.799348 33 H 4.000177 5.100253 6.033405 6.005583 5.070157 34 H 1.083594 2.134625 3.403485 3.887383 3.398385 35 H 3.400240 2.140158 1.090679 2.178333 3.380882 36 H 3.975425 4.901600 4.896366 3.941955 2.709668 37 H 7.394827 8.635514 9.314919 8.908044 7.739069 38 H 9.155658 10.322842 10.804733 10.228284 9.082817 39 H 11.227126 12.295891 12.616872 11.946562 10.882204 40 H 9.993463 10.749265 10.599483 9.699835 8.893492 41 H 7.561865 8.391794 8.333405 7.455931 6.542599 42 H 4.048341 4.995670 5.082563 4.179659 2.942349 43 H 4.386541 5.612343 6.096116 5.467988 4.176123 21 22 23 24 25 21 C 0.000000 22 C 1.380960 0.000000 23 C 3.789707 2.423888 0.000000 24 C 3.522991 2.221994 1.406114 0.000000 25 C 4.800422 3.603064 2.552755 1.469098 0.000000 26 C 6.010595 4.722638 3.019554 2.505233 1.401930 27 C 7.211456 5.982226 4.403478 3.774712 2.421462 28 C 7.409521 6.328066 5.211934 4.260254 2.791372 29 C 6.473955 5.551244 4.966284 3.755018 2.422032 30 C 5.108130 4.167084 3.790901 2.476280 1.402868 31 C 8.789736 7.742367 6.616120 5.690027 4.221166 32 H 6.510610 7.733601 9.802259 9.936547 11.272412 33 H 4.622747 5.259209 6.617561 7.219931 8.668571 34 H 3.902097 4.654832 6.330586 6.669983 8.046704 35 H 6.076508 7.195194 9.339386 9.092216 10.159652 36 H 1.084737 2.090475 4.458127 3.863464 4.920843 37 H 4.838917 3.488664 1.082370 2.238596 2.935458 38 H 6.186057 4.832446 2.717487 2.743763 2.167806 39 H 8.144608 6.870791 5.060909 4.652878 3.406536 40 H 6.962631 6.198179 5.912388 4.625252 3.407769 41 H 4.486097 3.782840 4.063975 2.667222 2.150940 42 H 2.683679 3.845006 6.018454 5.833753 7.026942 43 H 2.808389 3.486574 5.166948 5.369031 6.689039 26 27 28 29 30 26 C 0.000000 27 C 1.386834 0.000000 28 C 2.410236 1.401797 0.000000 29 C 2.795811 2.433095 1.402705 0.000000 30 C 2.421384 2.794587 2.409374 1.385659 0.000000 31 C 3.716275 2.449641 1.429795 2.451297 3.716008 32 H 12.402931 13.650086 13.867660 12.873209 11.547782 33 H 9.506770 10.864104 11.433636 10.755728 9.384421 34 H 9.078883 10.362835 10.719127 9.869029 8.514739 35 H 11.447384 12.493025 12.386351 11.212661 10.042598 36 H 6.238159 7.312928 7.307933 6.227096 4.928723 37 H 2.884542 4.214251 5.254541 5.293056 4.304908 38 H 1.084895 2.131865 3.386999 3.880560 3.411707 39 H 2.150036 1.084820 2.159247 3.414752 3.879376 40 H 3.880781 3.414573 2.159887 1.084999 2.149999 41 H 3.400398 3.879133 3.396945 2.147470 1.084623 42 H 8.183994 9.341703 9.491399 8.519703 7.237464 43 H 7.641226 8.905166 9.313812 8.557346 7.235941 31 32 33 34 35 31 C 0.000000 32 H 15.224293 0.000000 33 H 12.854464 4.165254 0.000000 34 H 12.108910 4.943156 3.520848 0.000000 35 H 13.608217 5.505127 6.987607 4.269000 0.000000 36 H 8.625624 6.674515 5.405892 4.531408 5.890504 37 H 6.585509 10.659740 7.240945 7.087703 10.278219 38 H 4.579420 12.400019 9.220088 9.008326 11.735721 39 H 2.671484 14.533265 11.575744 11.192392 13.484175 40 H 2.673342 13.220104 11.396602 10.371945 11.316627 41 H 4.595700 10.805415 8.966180 7.934827 9.137035 42 H 10.815903 4.593626 3.830961 4.509525 6.116436 43 H 10.691281 5.155746 2.776500 4.420076 7.173260 36 37 38 39 40 36 H 0.000000 37 H 5.538050 0.000000 38 H 6.583906 2.226929 0.000000 39 H 8.310384 4.662589 2.456625 0.000000 40 H 6.560933 6.317018 4.965489 4.308464 0.000000 41 H 4.132874 4.787194 4.305303 4.963940 2.482752 42 H 2.687356 6.991131 8.317980 10.250759 8.894943 43 H 3.386380 5.989635 7.549555 9.697796 9.128702 41 42 43 41 H 0.000000 42 H 6.550102 0.000000 43 H 6.777291 1.784327 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3399976 0.0578081 0.0549503 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1918730777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1470975789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.000023 -0.000173 0.000096 Rot= 1.000000 0.000004 -0.000003 -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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2527 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3075 3052. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59122520 A.U. after 8 cycles NFock= 8 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 0.000010822 0.000026062 -0.000024558 2 9 -0.000006031 0.000011441 0.000002622 3 9 -0.000011090 -0.000024547 -0.000007139 4 8 0.000042946 0.000056313 -0.000032660 5 1 -0.000045696 -0.000005611 0.000023496 6 7 0.000010579 0.000008854 0.000008275 7 7 0.000015568 -0.000000023 0.000014552 8 7 -0.000004135 0.000015952 0.000009357 9 7 -0.000010782 -0.000013836 0.000017386 10 7 -0.000006317 -0.000009884 -0.000022181 11 6 -0.000023773 -0.000022591 -0.000000479 12 6 0.000007897 0.000000219 -0.000010177 13 6 0.000016331 0.000021956 -0.000013951 14 6 -0.000037313 -0.000092388 0.000028975 15 6 -0.000002429 0.000067903 -0.000029857 16 6 -0.000018752 -0.000044004 -0.000006336 17 6 0.000028732 0.000031897 0.000025652 18 6 -0.000009275 -0.000023824 -0.000013526 19 6 -0.000025664 -0.000001612 -0.000034279 20 6 0.000042866 -0.000024514 0.000053642 21 6 0.000009440 0.000007842 0.000001952 22 6 0.000003734 -0.000018834 -0.000000470 23 6 -0.000010590 -0.000012449 0.000028789 24 6 0.000007425 0.000018137 -0.000025360 25 6 0.000007351 -0.000004475 -0.000008448 26 6 -0.000010721 0.000013335 0.000016797 27 6 0.000004716 -0.000000557 -0.000027209 28 6 -0.000009552 0.000000834 -0.000009521 29 6 0.000003815 -0.000022179 -0.000002252 30 6 0.000000223 0.000012096 0.000007776 31 6 0.000014595 0.000015636 0.000037640 32 1 0.000000258 0.000000517 -0.000000775 33 1 -0.000002973 -0.000009875 -0.000006861 34 1 0.000008867 0.000001828 -0.000004276 35 1 0.000003826 0.000012026 -0.000000719 36 1 -0.000003340 0.000003522 0.000000722 37 1 0.000004712 0.000000732 -0.000003095 38 1 0.000000081 -0.000008467 -0.000001923 39 1 -0.000001399 -0.000003358 0.000006555 40 1 -0.000001885 0.000005407 0.000002997 41 1 0.000002324 -0.000000819 -0.000001362 42 1 -0.000006620 0.000017818 0.000005296 43 1 0.000001227 -0.000006480 -0.000005067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092388 RMS 0.000020214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048708 RMS 0.000010733 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= -2.82D-07 DEPred=-3.45D-07 R= 8.18D-01 Trust test= 8.18D-01 RLast= 4.57D-03 DXMaxT set to 3.84D-01 ITU= 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00293 0.00477 0.00957 0.01163 0.01230 Eigenvalues --- 0.01342 0.01500 0.01552 0.01714 0.01792 Eigenvalues --- 0.01808 0.01835 0.01954 0.02022 0.02061 Eigenvalues --- 0.02064 0.02120 0.02124 0.02131 0.02164 Eigenvalues --- 0.02166 0.02167 0.02189 0.02197 0.02200 Eigenvalues --- 0.02251 0.02260 0.02296 0.02312 0.02388 Eigenvalues --- 0.02451 0.02499 0.02538 0.02982 0.03256 Eigenvalues --- 0.05384 0.05521 0.06058 0.06693 0.07221 Eigenvalues --- 0.07911 0.08454 0.09231 0.11946 0.12862 Eigenvalues --- 0.15638 0.15791 0.15998 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16009 0.16066 0.16079 Eigenvalues --- 0.16206 0.16594 0.19077 0.22040 0.22345 Eigenvalues --- 0.22777 0.23008 0.23550 0.23689 0.23756 Eigenvalues --- 0.24001 0.24239 0.24803 0.24955 0.25000 Eigenvalues --- 0.25041 0.25230 0.25599 0.25894 0.26329 Eigenvalues --- 0.26820 0.28338 0.30185 0.33075 0.34343 Eigenvalues --- 0.34387 0.34843 0.34905 0.35019 0.35268 Eigenvalues --- 0.35305 0.35354 0.35385 0.35539 0.35731 Eigenvalues --- 0.35766 0.35866 0.36032 0.36253 0.37226 Eigenvalues --- 0.40384 0.41038 0.41560 0.42286 0.42458 Eigenvalues --- 0.43207 0.44092 0.44449 0.45413 0.45475 Eigenvalues --- 0.46338 0.46507 0.46743 0.47035 0.48152 Eigenvalues --- 0.48664 0.49678 0.51423 0.51672 0.52197 Eigenvalues --- 0.53839 0.54089 0.55190 0.55886 0.56910 Eigenvalues --- 0.60186 0.67088 1.26437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.71078312D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15138 -0.02753 0.32057 -0.26195 -0.16628 RFO-DIIS coefs: -0.01667 -0.00094 0.00239 -0.00096 Iteration 1 RMS(Cart)= 0.00156114 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35905 -0.00002 0.00006 -0.00007 -0.00001 3.35904 R2 3.18194 0.00002 -0.00014 0.00011 -0.00003 3.18191 R3 2.55216 -0.00000 0.00005 -0.00004 0.00001 2.55217 R4 2.60037 -0.00002 0.00002 -0.00007 -0.00005 2.60032 R5 1.82747 0.00004 -0.00007 0.00011 0.00003 1.82750 R6 2.66617 -0.00005 0.00016 -0.00015 0.00001 2.66618 R7 2.56891 -0.00002 0.00004 -0.00003 0.00001 2.56892 R8 2.49561 -0.00001 0.00005 -0.00004 0.00001 2.49562 R9 2.55403 -0.00001 0.00002 -0.00001 0.00001 2.55404 R10 2.49498 0.00001 -0.00001 0.00001 -0.00001 2.49497 R11 2.54389 0.00002 -0.00004 0.00004 0.00000 2.54389 R12 2.71912 -0.00001 0.00004 -0.00006 -0.00001 2.71911 R13 2.53780 -0.00000 0.00007 -0.00005 0.00002 2.53782 R14 2.52646 -0.00003 0.00003 -0.00005 -0.00002 2.52644 R15 2.19765 -0.00002 0.00002 -0.00002 -0.00000 2.19764 R16 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04016 0.00001 -0.00002 0.00003 0.00001 2.04016 R18 2.92893 0.00002 0.00013 0.00000 0.00013 2.92906 R19 2.05529 0.00002 -0.00001 0.00004 0.00004 2.05533 R20 2.06437 0.00000 -0.00002 0.00001 -0.00000 2.06437 R21 2.94828 0.00001 -0.00024 0.00012 -0.00012 2.94816 R22 2.79023 -0.00000 -0.00004 0.00001 -0.00002 2.79020 R23 2.64006 0.00001 -0.00006 0.00004 -0.00002 2.64005 R24 2.63698 -0.00005 0.00001 -0.00005 -0.00004 2.63694 R25 2.62392 0.00000 0.00002 0.00000 0.00003 2.62395 R26 2.04770 -0.00000 -0.00000 0.00000 0.00000 2.04770 R27 2.64151 -0.00002 -0.00000 -0.00004 -0.00004 2.64147 R28 2.61814 -0.00001 0.00009 -0.00008 0.00000 2.61814 R29 2.06108 0.00000 -0.00001 0.00001 0.00001 2.06109 R30 2.58854 0.00003 -0.00002 0.00005 0.00002 2.58857 R31 2.60964 -0.00001 -0.00003 -0.00001 -0.00004 2.60960 R32 2.04986 0.00000 0.00000 0.00000 0.00001 2.04986 R33 2.65717 0.00001 0.00006 -0.00002 0.00003 2.65720 R34 2.04538 -0.00000 0.00001 -0.00001 -0.00000 2.04538 R35 2.77619 -0.00000 0.00000 -0.00002 -0.00001 2.77618 R36 2.64926 0.00000 0.00001 -0.00001 0.00000 2.64927 R37 2.65104 0.00001 -0.00002 0.00002 0.00000 2.65104 R38 2.62074 -0.00001 0.00003 -0.00004 -0.00001 2.62073 R39 2.05016 0.00001 -0.00003 0.00004 0.00000 2.05016 R40 2.64901 -0.00000 -0.00001 0.00000 -0.00001 2.64901 R41 2.05001 0.00001 -0.00002 0.00003 0.00000 2.05002 R42 2.65073 -0.00001 0.00002 -0.00002 -0.00001 2.65072 R43 2.70192 0.00001 -0.00003 0.00004 0.00002 2.70194 R44 2.61852 -0.00000 0.00001 -0.00001 0.00000 2.61852 R45 2.05035 0.00001 -0.00002 0.00003 0.00000 2.05035 R46 2.04964 0.00000 -0.00001 0.00001 0.00000 2.04964 A1 1.55081 -0.00000 0.00000 -0.00001 -0.00000 1.55081 A2 1.90306 -0.00001 -0.00004 -0.00005 -0.00009 1.90296 A3 1.78722 0.00000 -0.00002 0.00002 0.00000 1.78723 A4 1.78475 -0.00000 0.00004 -0.00003 0.00001 1.78476 A5 1.91696 -0.00000 -0.00003 0.00003 -0.00001 1.91695 A6 2.11050 0.00000 0.00006 -0.00005 0.00002 2.11052 A7 2.24794 0.00000 -0.00006 0.00002 -0.00003 2.24791 A8 1.95512 0.00000 0.00001 -0.00002 -0.00000 1.95511 A9 2.01092 0.00001 -0.00002 0.00002 -0.00001 2.01092 A10 2.15097 -0.00000 -0.00001 -0.00000 -0.00001 2.15095 A11 2.12126 -0.00000 0.00003 -0.00002 0.00001 2.12127 A12 1.92481 -0.00000 0.00003 -0.00004 -0.00000 1.92481 A13 2.21994 -0.00001 0.00006 -0.00007 -0.00000 2.21994 A14 2.13843 0.00001 -0.00010 0.00010 0.00000 2.13843 A15 1.92924 0.00001 0.00006 -0.00003 0.00003 1.92928 A16 1.88091 0.00001 -0.00007 0.00010 0.00004 1.88095 A17 1.91709 -0.00001 0.00007 -0.00011 -0.00004 1.91706 A18 1.92922 -0.00001 0.00004 -0.00010 -0.00007 1.92915 A19 1.89002 0.00000 -0.00003 0.00006 0.00003 1.89005 A20 1.91754 0.00001 -0.00007 0.00008 0.00000 1.91754 A21 1.82790 0.00002 -0.00003 0.00011 0.00008 1.82799 A22 1.95625 -0.00000 0.00004 -0.00001 0.00003 1.95628 A23 1.95932 0.00000 -0.00025 0.00018 -0.00007 1.95925 A24 1.90666 -0.00002 -0.00011 -0.00013 -0.00024 1.90643 A25 1.93911 -0.00002 -0.00030 -0.00004 -0.00034 1.93877 A26 1.87498 0.00001 0.00062 -0.00012 0.00049 1.87547 A27 2.08526 0.00002 0.00003 -0.00000 0.00003 2.08529 A28 2.12787 -0.00004 0.00002 -0.00011 -0.00009 2.12778 A29 2.06541 0.00002 -0.00005 0.00009 0.00004 2.06544 A30 2.07219 -0.00003 0.00010 -0.00012 -0.00002 2.07217 A31 2.13410 0.00001 -0.00010 0.00006 -0.00004 2.13406 A32 2.07526 0.00002 0.00003 0.00004 0.00006 2.07533 A33 2.06522 0.00000 -0.00003 0.00002 -0.00001 2.06521 A34 2.09064 -0.00002 0.00012 -0.00013 -0.00001 2.09063 A35 2.12654 0.00002 -0.00009 0.00012 0.00002 2.12656 A36 2.07808 -0.00001 0.00005 -0.00008 -0.00004 2.07804 A37 2.06145 0.00001 -0.00007 0.00013 0.00005 2.06150 A38 2.14284 -0.00001 0.00003 -0.00004 -0.00001 2.14283 A39 2.07529 0.00000 -0.00005 0.00010 0.00005 2.07534 A40 2.04761 -0.00002 -0.00004 0.00002 -0.00002 2.04759 A41 2.08933 0.00002 0.00000 0.00007 0.00007 2.08940 A42 2.14516 -0.00001 0.00004 -0.00009 -0.00005 2.14510 A43 2.22120 -0.00001 -0.00010 0.00005 -0.00005 2.22115 A44 2.04736 0.00000 0.00008 -0.00001 0.00007 2.04743 A45 2.01459 0.00000 0.00001 -0.00004 -0.00002 2.01457 A46 1.96843 0.00001 -0.00003 0.00004 0.00001 1.96844 A47 2.19508 -0.00001 0.00002 -0.00001 0.00001 2.19509 A48 2.11819 0.00000 0.00002 -0.00004 -0.00002 2.11817 A49 1.95190 -0.00001 0.00008 -0.00007 0.00001 1.95192 A50 2.10187 0.00000 -0.00005 0.00002 -0.00003 2.10184 A51 2.22929 0.00001 -0.00003 0.00005 0.00002 2.22931 A52 1.99843 0.00000 -0.00007 0.00005 -0.00001 1.99841 A53 2.09962 -0.00001 0.00006 -0.00007 -0.00001 2.09961 A54 2.18505 0.00000 0.00001 0.00001 0.00002 2.18507 A55 2.12066 0.00000 -0.00000 0.00000 -0.00000 2.12065 A56 2.07898 0.00000 -0.00001 0.00002 0.00001 2.07899 A57 2.08355 -0.00001 0.00001 -0.00002 -0.00001 2.08354 A58 2.10348 0.00000 -0.00001 0.00001 0.00000 2.10348 A59 2.10813 -0.00000 0.00004 -0.00002 0.00002 2.10815 A60 2.07151 -0.00000 -0.00004 0.00002 -0.00002 2.07149 A61 2.08753 0.00001 -0.00002 0.00003 0.00001 2.08754 A62 2.10133 -0.00000 -0.00002 0.00001 -0.00001 2.10133 A63 2.09431 -0.00000 0.00004 -0.00004 0.00000 2.09432 A64 2.10058 -0.00001 0.00004 -0.00004 -0.00000 2.10058 A65 2.09069 0.00000 -0.00003 0.00003 -0.00000 2.09068 A66 2.09192 0.00000 -0.00001 0.00001 0.00000 2.09192 A67 2.08662 0.00001 -0.00003 0.00003 -0.00000 2.08662 A68 2.09378 -0.00000 0.00004 -0.00004 0.00000 2.09378 A69 2.10278 -0.00000 -0.00001 0.00000 -0.00000 2.10278 A70 2.10460 -0.00000 0.00002 -0.00001 0.00000 2.10460 A71 2.07948 -0.00000 0.00002 -0.00002 0.00001 2.07948 A72 2.09911 0.00000 -0.00004 0.00003 -0.00001 2.09910 A73 3.14181 0.00000 0.00003 -0.00001 0.00001 3.14183 A74 3.14181 -0.00002 0.00061 -0.00086 -0.00025 3.14155 D1 -0.00822 0.00000 0.00004 -0.00003 0.00001 -0.00821 D2 3.07513 0.00000 0.00021 -0.00016 0.00005 3.07518 D3 0.00129 -0.00000 -0.00009 0.00006 -0.00003 0.00126 D4 3.12746 0.00000 -0.00004 0.00012 0.00008 3.12754 D5 -2.88008 -0.00001 0.00031 -0.00091 -0.00059 -2.88068 D6 -0.81494 -0.00003 0.00019 -0.00100 -0.00081 -0.81575 D7 1.29726 -0.00001 0.00083 -0.00103 -0.00020 1.29706 D8 0.00322 0.00001 0.00010 0.00019 0.00029 0.00351 D9 3.13564 -0.00000 0.00002 -0.00007 -0.00005 3.13560 D10 -0.01069 -0.00000 -0.00006 -0.00008 -0.00014 -0.01083 D11 3.13060 -0.00001 0.00007 -0.00015 -0.00008 3.13052 D12 -0.01181 0.00001 0.00005 0.00015 0.00020 -0.01161 D13 -3.03089 0.00001 0.00029 0.00010 0.00039 -3.03050 D14 0.00530 -0.00001 -0.00009 -0.00021 -0.00031 0.00500 D15 -3.12729 -0.00000 -0.00002 0.00004 0.00002 -3.12727 D16 0.01492 -0.00000 0.00001 -0.00005 -0.00004 0.01488 D17 -3.12639 -0.00000 -0.00012 0.00003 -0.00009 -3.12648 D18 3.02159 -0.00000 -0.00024 -0.00000 -0.00024 3.02134 D19 -0.11973 0.00000 -0.00037 0.00007 -0.00029 -0.12002 D20 1.75585 -0.00000 0.00001 -0.00018 -0.00017 1.75568 D21 -0.35412 0.00000 -0.00003 -0.00010 -0.00013 -0.35425 D22 -2.44277 -0.00000 0.00006 -0.00019 -0.00013 -2.44290 D23 -1.23770 -0.00000 0.00029 -0.00023 0.00006 -1.23764 D24 2.93552 0.00000 0.00025 -0.00015 0.00010 2.93561 D25 0.84687 -0.00000 0.00034 -0.00024 0.00009 0.84696 D26 0.01309 -0.00000 0.00003 -0.00001 0.00002 0.01311 D27 -3.07316 0.00000 -0.00014 0.00012 -0.00002 -3.07318 D28 -0.01231 -0.00000 -0.00010 0.00006 -0.00004 -0.01235 D29 -3.14043 -0.00000 -0.00011 -0.00000 -0.00012 -3.14054 D30 1.20839 -0.00001 -0.00036 -0.00020 -0.00056 1.20783 D31 -0.89011 -0.00001 -0.00034 -0.00018 -0.00052 -0.89063 D32 -2.95560 -0.00000 -0.00085 0.00007 -0.00078 -2.95638 D33 -2.99382 -0.00000 -0.00038 -0.00016 -0.00053 -2.99435 D34 1.19087 -0.00000 -0.00036 -0.00014 -0.00050 1.19037 D35 -0.87462 0.00000 -0.00087 0.00011 -0.00075 -0.87538 D36 -0.89245 -0.00000 -0.00047 -0.00008 -0.00055 -0.89300 D37 -2.99095 -0.00000 -0.00045 -0.00007 -0.00052 -2.99147 D38 1.22674 0.00000 -0.00096 0.00019 -0.00077 1.22597 D39 -0.08451 -0.00000 -0.00014 -0.00028 -0.00042 -0.08493 D40 -3.12090 0.00000 -0.00016 -0.00005 -0.00022 -3.12112 D41 1.93333 0.00001 -0.00023 -0.00023 -0.00045 1.93288 D42 -1.10306 0.00001 -0.00025 0.00000 -0.00024 -1.10330 D43 -2.24470 -0.00001 -0.00028 -0.00042 -0.00070 -2.24540 D44 1.00209 -0.00001 -0.00030 -0.00019 -0.00049 1.00160 D45 0.14344 0.00001 0.00086 0.00014 0.00100 0.14444 D46 -3.00647 0.00001 0.00045 0.00014 0.00059 -3.00587 D47 -1.89690 -0.00001 0.00126 -0.00009 0.00116 -1.89574 D48 1.23638 -0.00001 0.00085 -0.00009 0.00076 1.23713 D49 2.30176 0.00002 0.00118 0.00017 0.00134 2.30310 D50 -0.84815 0.00002 0.00077 0.00017 0.00093 -0.84721 D51 -3.06637 0.00001 -0.00017 0.00025 0.00008 -3.06628 D52 0.01318 0.00000 0.00029 -0.00012 0.00017 0.01335 D53 -0.02621 -0.00000 -0.00014 0.00002 -0.00013 -0.02634 D54 3.05333 -0.00001 0.00031 -0.00035 -0.00004 3.05329 D55 0.01815 -0.00000 0.00012 -0.00022 -0.00009 0.01806 D56 3.10939 -0.00000 0.00024 -0.00037 -0.00012 3.10927 D57 -3.01939 -0.00000 0.00010 0.00001 0.00011 -3.01928 D58 0.07185 -0.00000 0.00022 -0.00014 0.00008 0.07193 D59 3.13610 0.00000 0.00007 -0.00007 -0.00000 3.13610 D60 -0.04832 0.00000 0.00006 0.00008 0.00013 -0.04819 D61 0.05443 0.00001 -0.00037 0.00028 -0.00008 0.05435 D62 -3.12999 0.00001 -0.00038 0.00043 0.00005 -3.12994 D63 -3.10489 -0.00000 -0.00004 0.00008 0.00004 -3.10485 D64 0.07911 -0.00000 -0.00020 0.00007 -0.00013 0.07898 D65 0.08014 -0.00000 -0.00002 -0.00007 -0.00010 0.08004 D66 -3.01905 -0.00000 -0.00018 -0.00008 -0.00027 -3.01931 D67 -0.03514 0.00000 0.00008 -0.00003 0.00005 -0.03509 D68 3.06196 0.00000 0.00025 -0.00002 0.00023 3.06219 D69 3.04953 -0.00000 -0.00007 -0.00001 -0.00008 3.04945 D70 -0.04055 0.00000 -0.00019 0.00014 -0.00004 -0.04060 D71 0.06303 0.00000 -0.00101 0.00034 -0.00067 0.06236 D72 -3.14146 -0.00000 -0.00082 0.00020 -0.00062 3.14111 D73 -3.07038 0.00000 -0.00061 0.00034 -0.00027 -3.07065 D74 0.00831 0.00000 -0.00042 0.00020 -0.00022 0.00809 D75 0.00595 0.00000 0.00013 -0.00008 0.00005 0.00600 D76 3.13330 0.00000 0.00015 -0.00002 0.00013 3.13343 D77 -3.11883 -0.00000 0.00007 -0.00014 -0.00007 -3.11891 D78 0.00852 -0.00000 0.00009 -0.00008 0.00001 0.00853 D79 -2.97998 -0.00001 -0.00058 -0.00037 -0.00094 -2.98093 D80 0.15863 -0.00001 -0.00065 -0.00030 -0.00094 0.15769 D81 0.17662 -0.00001 -0.00059 -0.00043 -0.00103 0.17559 D82 -2.96795 -0.00001 -0.00066 -0.00036 -0.00103 -2.96898 D83 -3.14012 0.00000 -0.00010 0.00006 -0.00004 -3.14016 D84 0.01428 -0.00000 -0.00015 0.00004 -0.00011 0.01417 D85 0.00446 -0.00000 -0.00003 -0.00001 -0.00004 0.00442 D86 -3.12432 -0.00000 -0.00009 -0.00003 -0.00011 -3.12443 D87 3.14018 -0.00000 0.00010 -0.00005 0.00005 3.14022 D88 0.00104 -0.00000 0.00011 -0.00010 0.00001 0.00105 D89 -0.00433 0.00000 0.00003 0.00002 0.00005 -0.00428 D90 3.13971 -0.00000 0.00004 -0.00003 0.00001 3.13973 D91 -0.00155 -0.00000 0.00001 -0.00001 0.00000 -0.00155 D92 -3.13894 0.00000 -0.00001 -0.00000 -0.00001 -3.13895 D93 3.12749 0.00000 0.00006 0.00001 0.00007 3.12756 D94 -0.00989 0.00000 0.00004 0.00001 0.00006 -0.00984 D95 -0.00153 0.00000 0.00001 0.00002 0.00003 -0.00150 D96 -3.14131 0.00000 0.00002 0.00003 0.00004 -3.14127 D97 3.13587 0.00000 0.00003 0.00001 0.00005 3.13592 D98 -0.00391 0.00000 0.00004 0.00002 0.00006 -0.00385 D99 0.00166 -0.00000 -0.00002 -0.00001 -0.00003 0.00163 D100 3.14143 -0.00000 -0.00000 -0.00001 -0.00001 3.14142 D101 3.14144 -0.00000 -0.00002 -0.00002 -0.00004 3.14140 D102 -0.00198 -0.00000 -0.00000 -0.00001 -0.00002 -0.00200 D103 0.00129 0.00000 -0.00001 -0.00000 -0.00001 0.00128 D104 3.14041 0.00000 -0.00002 0.00004 0.00002 3.14043 D105 -3.13847 -0.00000 -0.00002 -0.00001 -0.00003 -3.13850 D106 0.00065 0.00000 -0.00003 0.00003 0.00000 0.00065 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.006278 0.000006 NO RMS Displacement 0.001561 0.000004 NO Predicted change in Energy=-1.141030D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171438 5.337030 7.759330 2 9 0 -0.066560 7.413551 1.235711 3 9 0 2.955209 10.137367 4.859193 4 8 0 2.659790 5.909291 5.074488 5 1 0 1.711055 5.734625 5.006515 6 7 0 4.859030 6.184256 1.579287 7 7 0 4.829099 8.201677 2.603801 8 7 0 4.672566 7.206741 3.505055 9 7 0 1.852517 7.718777 8.777930 10 7 0 -0.035528 9.144625 15.998905 11 6 0 4.939870 7.536740 1.468576 12 6 0 4.681947 6.016029 2.877128 13 6 0 4.376797 7.496985 4.882984 14 6 0 2.865693 7.301957 5.167586 15 6 0 2.037044 8.089712 4.106125 16 6 0 1.298332 7.387095 3.150935 17 6 0 0.639885 8.101254 2.158740 18 6 0 0.650701 9.498620 2.125294 19 6 0 1.415573 10.188111 3.052160 20 6 0 2.105445 9.479388 3.999877 21 6 0 2.502576 7.833358 6.496436 22 6 0 2.163775 7.109262 7.622444 23 6 0 1.764537 5.494634 9.385599 24 6 0 1.637223 6.842720 9.764627 25 6 0 1.282072 7.314127 11.109941 26 6 0 1.236916 6.439363 12.204547 27 6 0 0.897422 6.906099 13.465579 28 6 0 0.599391 8.264128 13.644349 29 6 0 0.645005 9.148981 12.556909 30 6 0 0.985268 8.671823 11.301283 31 6 0 0.249292 8.749554 14.942860 32 1 0 5.092856 8.046408 0.527010 33 1 0 4.557997 5.081426 3.403157 34 1 0 1.267871 6.304244 3.124779 35 1 0 0.020136 10.000050 1.390076 36 1 0 2.505052 8.911139 6.619085 37 1 0 1.618866 4.616770 10.001763 38 1 0 1.477603 5.388202 12.085663 39 1 0 0.865482 6.227898 14.311665 40 1 0 0.412979 10.198847 12.702420 41 1 0 1.023056 9.345574 10.452143 42 1 0 4.671680 8.525897 5.076192 43 1 0 4.938043 6.821669 5.532852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.202651 0.000000 3 F 5.662891 5.447925 0.000000 4 O 2.788252 4.942873 4.243848 0.000000 5 H 2.819224 4.494182 4.577528 0.967071 0.000000 6 N 6.792192 5.088286 5.478085 4.138683 4.675234 7 N 6.469067 5.143956 3.513567 4.008144 4.645597 8 N 5.277340 5.258518 3.656717 2.863173 3.632087 9 N 2.609977 7.788523 4.735188 4.200168 4.263853 10 N 9.341257 14.864370 11.576840 11.707904 11.640932 11 C 7.216406 5.013356 4.711520 4.566175 5.117605 12 C 5.531689 5.214944 4.888316 2.988126 3.666016 13 C 4.219286 5.749172 2.998850 2.346392 3.198023 14 C 3.325667 4.906140 2.853536 1.410880 1.953373 15 C 4.576158 3.622378 2.367072 2.465719 2.542323 16 C 5.118826 2.351959 3.636947 2.781641 2.518765 17 C 6.430645 1.350549 4.098649 4.169689 3.854629 18 C 7.167554 2.377674 3.632211 5.061370 4.857309 19 C 6.801600 3.632408 2.374536 4.893484 4.872407 20 C 5.594369 4.077488 1.376030 3.769307 3.897707 21 C 2.817127 5.869577 2.862499 2.397642 2.692778 22 C 1.777528 6.771806 4.175086 2.859728 2.989594 23 C 1.683794 8.570638 6.592498 4.422568 4.385982 24 C 2.563924 8.716142 6.054343 4.890229 4.885996 25 C 3.990800 9.966399 7.059881 6.348099 6.319071 26 C 4.674231 11.088889 8.401309 7.289945 7.247974 27 C 6.053625 12.278291 9.420481 8.631916 8.578468 28 C 6.758157 12.455572 9.286435 9.123213 9.068978 29 C 6.314882 11.475520 8.097455 8.398903 8.354803 30 C 5.007323 10.198301 6.894129 7.014883 6.984125 31 C 8.181875 13.775726 10.532254 10.548098 10.486063 32 H 8.257231 5.246174 5.263977 5.582708 6.070164 33 H 4.973654 5.614549 5.500137 2.661183 3.332042 34 H 4.819854 2.565122 4.533005 2.427918 2.015393 35 H 8.181641 2.592551 4.546237 6.105487 5.842233 36 H 3.766393 6.151153 2.191688 3.379470 3.649803 37 H 2.419218 9.354481 7.662169 5.199248 5.119629 38 H 4.381916 11.144862 8.772671 7.129214 7.091463 39 H 6.740346 13.162639 10.440313 9.415227 9.356502 40 H 7.152873 11.809880 8.245176 9.035142 8.991175 41 H 4.963714 9.479588 5.970028 6.588332 6.570172 42 H 4.859971 6.199801 2.364360 3.300657 4.069565 43 H 3.849085 6.622824 3.921645 2.496591 3.445598 6 7 8 9 10 6 N 0.000000 7 N 2.262855 0.000000 8 N 2.188339 1.351539 0.000000 9 N 7.950745 6.871178 6.001506 0.000000 10 N 15.512765 14.282246 13.491399 7.598700 0.000000 11 C 1.359413 1.320284 2.080288 7.936721 15.442485 12 C 1.320626 2.207582 1.346170 6.761988 14.290686 13 C 3.587510 2.428135 1.438892 4.646696 12.072573 14 C 4.254238 3.352230 2.457207 3.772910 11.363537 15 C 4.240199 3.172551 2.843748 4.690139 12.118028 16 C 4.073754 3.664589 3.397555 5.663939 13.036044 17 C 4.670315 4.213986 4.344564 6.740211 13.895862 18 C 5.384531 4.401140 4.830305 6.990692 13.895082 19 C 5.482482 3.974809 4.438658 6.250838 13.069536 20 C 4.929441 3.316604 3.464085 5.098383 12.193133 21 C 5.696559 4.549832 3.748316 2.375062 9.922615 22 C 6.681302 5.786544 4.822492 1.342958 8.896332 23 C 8.425556 7.919116 6.780026 2.307339 7.765209 24 C 8.821191 7.956900 6.966208 1.336936 6.852962 25 C 10.242295 9.258701 8.327141 2.434630 5.384121 26 C 11.228578 10.401146 9.384761 3.709120 4.830601 27 C 12.549874 11.623890 10.656178 4.852495 3.507012 28 C 12.962875 11.823198 10.977892 5.054678 2.592746 29 C 12.126656 10.838282 10.096019 4.217138 3.508630 30 C 10.756916 9.520623 8.747789 2.833325 4.830447 31 C 14.367169 13.172971 12.359977 6.452844 1.162942 32 H 2.151644 2.099224 3.122569 8.870447 16.336644 33 H 2.152524 3.232403 2.130839 6.569888 14.009387 34 H 3.911441 4.068662 3.542747 5.856691 13.248009 35 H 6.165305 5.275736 5.824158 7.946207 14.633958 36 H 6.194891 4.693296 4.159360 2.551106 9.720601 37 H 9.159355 8.825360 7.631530 3.342874 7.694427 38 H 11.065790 10.442886 9.334973 4.063649 5.631495 39 H 13.344055 12.517193 11.499341 5.815426 3.487965 40 H 12.633622 11.201468 10.568269 4.860518 3.489893 41 H 10.170359 8.797211 8.133607 2.477390 5.650447 42 H 4.212687 2.498522 2.051499 4.722498 11.909924 43 H 4.005399 3.239695 2.081038 4.566815 11.818240 11 12 13 14 15 11 C 0.000000 12 C 2.088805 0.000000 13 C 3.460754 2.511932 0.000000 14 C 4.247353 3.193522 1.549989 0.000000 15 C 3.960914 3.578562 2.535602 1.560102 0.000000 16 C 4.014165 3.661098 3.533980 2.555534 1.397052 17 C 4.391454 4.604619 4.663814 3.827043 2.396768 18 C 4.762060 5.380022 5.049276 4.357415 2.798332 19 C 4.685955 5.301519 4.400332 3.861057 2.429063 20 C 4.267942 4.460245 3.141471 2.585097 1.395410 21 C 5.595334 4.599102 2.495812 1.476511 2.448678 22 C 6.764580 5.482187 3.542942 2.560498 3.652649 23 C 8.771100 7.151456 5.577352 4.719174 5.889103 24 C 8.956205 7.575711 5.635935 4.780463 5.808054 25 C 10.314309 9.001300 6.955987 6.149763 7.086956 26 C 11.409522 9.952296 8.036336 7.274325 8.303511 27 C 12.675455 11.279634 9.279877 8.537416 9.502581 28 C 12.946749 11.732615 9.571772 8.827084 9.647537 29 C 11.999846 10.945795 8.691633 7.933791 8.629923 30 C 10.658772 9.575232 7.353725 6.560089 7.294888 31 C 14.318826 13.141631 10.945608 10.222381 11.003012 32 H 1.081533 3.132785 4.448496 5.200905 4.706371 33 H 3.149127 1.079608 2.838599 3.302705 3.987374 34 H 4.212556 3.435158 3.765545 2.778763 2.177742 35 H 5.502530 6.310010 6.119333 5.444858 3.885129 36 H 5.860466 5.207953 2.918443 2.196902 2.684910 37 H 9.610961 7.880406 6.488737 5.668692 6.855271 38 H 11.372161 9.770317 8.045550 7.310885 8.442995 39 H 13.537306 12.056488 10.141003 9.421710 10.439921 40 H 12.400758 11.500279 9.173630 8.436913 8.999018 41 H 9.965831 9.047331 6.758727 5.958039 6.548076 42 H 3.750367 3.336979 1.087634 2.183569 2.841232 43 H 4.126702 2.787025 1.092418 2.158408 3.472647 16 17 18 19 20 16 C 0.000000 17 C 1.388534 0.000000 18 C 2.435140 1.397808 0.000000 19 C 2.805208 2.398929 1.385462 0.000000 20 C 2.397879 2.727069 2.372912 1.369810 0.000000 21 C 3.583537 4.728319 5.030847 4.311551 3.016610 22 C 4.562958 5.758329 6.181997 5.561170 4.329422 23 C 6.532212 7.764458 8.365678 7.890688 6.708240 24 C 6.644706 7.773552 8.147788 7.503198 6.356382 25 C 7.959357 9.008661 9.267930 8.556018 7.477921 26 C 9.103289 10.199832 10.549600 9.891978 8.792764 27 C 10.333633 11.372745 11.635467 10.930662 9.883352 28 C 10.553172 11.486835 11.585130 10.796404 9.836711 29 C 9.591842 10.450822 10.437474 9.592383 8.687050 30 C 8.256919 9.166839 9.219236 8.398353 7.430847 31 C 11.916639 12.806506 12.845709 12.034052 11.123257 32 H 4.660267 4.742837 4.939248 4.948302 4.799882 33 H 4.000642 5.100935 6.034194 6.006352 5.070814 34 H 1.083595 2.134677 3.403514 3.887352 3.398362 35 H 3.400286 2.140177 1.090683 2.178332 3.380926 36 H 3.975796 4.901984 4.896725 3.942154 2.709768 37 H 7.396708 8.637884 9.317112 8.909441 7.739796 38 H 9.157351 10.325029 10.806862 10.229719 9.083607 39 H 11.229114 12.298534 12.619485 11.948320 10.883137 40 H 9.996033 10.752701 10.602944 9.702208 8.894735 41 H 7.564328 8.394979 8.336575 7.458129 6.543791 42 H 4.047588 4.994720 5.081561 4.178744 2.941626 43 H 4.386426 5.612141 6.095803 5.467591 4.175774 21 22 23 24 25 21 C 0.000000 22 C 1.380940 0.000000 23 C 3.789670 2.423867 0.000000 24 C 3.522963 2.221992 1.406131 0.000000 25 C 4.800381 3.603054 2.552779 1.469090 0.000000 26 C 6.010628 4.722658 3.019497 2.505225 1.401932 27 C 7.211468 5.982236 4.403448 3.774701 2.421461 28 C 7.409475 6.328060 5.211968 4.260251 2.791376 29 C 6.473852 5.551221 4.966368 3.755020 2.422037 30 C 5.108013 4.167053 3.790994 2.476283 1.402869 31 C 8.789697 7.742370 6.616164 5.690033 4.221180 32 H 6.510683 7.733237 9.801218 9.935987 11.271945 33 H 4.622366 5.258023 6.615419 7.218128 8.666669 34 H 3.902660 4.656146 6.332457 6.671878 8.048781 35 H 6.077168 7.196823 9.341847 9.094878 10.162796 36 H 1.084740 2.090445 4.458079 3.863408 4.920764 37 H 4.838874 3.488639 1.082369 2.238621 2.935510 38 H 6.186179 4.832515 2.717352 2.743777 2.167822 39 H 8.144653 6.870811 5.060839 4.652864 3.406535 40 H 6.962484 6.198142 5.912497 4.625256 3.407774 41 H 4.485910 3.782793 4.064117 2.667238 2.150945 42 H 2.683602 3.844457 6.017561 5.832876 7.025949 43 H 2.807759 3.485063 5.164864 5.366915 6.686745 26 27 28 29 30 26 C 0.000000 27 C 1.386830 0.000000 28 C 2.410235 1.401794 0.000000 29 C 2.795809 2.433088 1.402702 0.000000 30 C 2.421381 2.794579 2.409372 1.385660 0.000000 31 C 3.716281 2.449645 1.429804 2.451305 3.716018 32 H 12.402248 13.649489 13.867344 12.873132 11.547658 33 H 9.504632 10.861932 11.431630 10.753961 9.382736 34 H 9.080826 10.364921 10.721444 9.871452 8.517072 35 H 11.450407 12.496396 12.390164 11.216636 10.046278 36 H 6.238208 7.312943 7.307838 6.226885 4.928488 37 H 2.884439 4.214205 5.254616 5.293214 4.305073 38 H 1.084898 2.131851 3.386991 3.880561 3.411716 39 H 2.150029 1.084822 2.159248 3.414749 3.879371 40 H 3.880782 3.414569 2.159888 1.085001 2.150000 41 H 3.400400 3.879126 3.396939 2.147466 1.084624 42 H 8.183195 9.340802 9.490278 8.518420 7.236207 43 H 7.639111 8.902915 9.311335 8.554760 7.233415 31 32 33 34 35 31 C 0.000000 32 H 15.224036 0.000000 33 H 12.852426 4.165263 0.000000 34 H 12.111321 4.941057 3.521037 0.000000 35 H 13.612282 5.504007 6.988386 4.269077 0.000000 36 H 8.625532 6.675168 5.405874 4.531743 5.890931 37 H 6.585596 10.658423 7.238507 7.089688 10.280894 38 H 4.579411 12.399137 9.217855 9.010026 11.738353 39 H 2.671488 14.532529 11.573444 11.194381 13.487446 40 H 2.673353 13.220244 11.394975 10.374487 11.320909 41 H 4.595704 10.805525 8.964762 7.937246 9.140855 42 H 10.814744 4.593730 3.830973 4.508844 6.115344 43 H 10.688750 5.155813 2.776415 4.420034 7.172900 36 37 38 39 40 36 H 0.000000 37 H 5.538000 0.000000 38 H 6.584088 2.226590 0.000000 39 H 8.310461 4.662464 2.456596 0.000000 40 H 6.560634 6.317222 4.965492 4.308464 0.000000 41 H 4.132478 4.787423 4.305322 4.963935 2.482744 42 H 2.687603 6.990150 8.317449 10.249971 8.893517 43 H 3.386035 5.987460 7.547768 9.695662 9.126020 41 42 43 41 H 0.000000 42 H 6.548678 0.000000 43 H 6.774706 1.784343 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400782 0.0578021 0.0549436 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1856389956 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1408619540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= -0.000048 0.000080 -0.000209 Rot= 1.000000 -0.000003 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1898 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2467 1720. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59122531 A.U. after 8 cycles NFock= 8 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 0.000007792 0.000022462 -0.000029899 2 9 -0.000007993 0.000010126 0.000001661 3 9 -0.000006987 0.000005021 0.000002254 4 8 0.000034715 0.000062546 -0.000034022 5 1 -0.000033948 -0.000004719 0.000022429 6 7 -0.000019196 0.000006923 0.000011087 7 7 -0.000026605 0.000007295 0.000012477 8 7 -0.000001839 0.000019628 0.000007029 9 7 -0.000012876 -0.000017038 0.000013216 10 7 0.000001580 -0.000006667 -0.000014997 11 6 0.000026432 -0.000028119 0.000007740 12 6 0.000015645 -0.000001905 -0.000019300 13 6 0.000028655 0.000007114 -0.000008870 14 6 -0.000005271 -0.000091972 0.000018812 15 6 -0.000006228 0.000059914 -0.000029602 16 6 -0.000023282 -0.000040516 -0.000004173 17 6 0.000029778 0.000018888 0.000025584 18 6 -0.000006562 -0.000014257 -0.000012087 19 6 -0.000013399 0.000002787 -0.000021934 20 6 0.000015481 -0.000030915 0.000023245 21 6 -0.000000217 0.000022102 0.000007210 22 6 0.000000075 -0.000013558 0.000001979 23 6 -0.000007557 -0.000009758 0.000037511 24 6 0.000007049 0.000013598 -0.000028938 25 6 0.000004744 -0.000007679 -0.000004364 26 6 -0.000011214 0.000012425 0.000016922 27 6 0.000005739 -0.000004093 -0.000023578 28 6 -0.000003571 0.000004457 -0.000000137 29 6 0.000004987 -0.000020304 -0.000004820 30 6 -0.000000398 0.000013934 0.000008965 31 6 -0.000000906 0.000009063 0.000022825 32 1 -0.000001073 0.000001030 0.000000985 33 1 -0.000002673 -0.000007654 -0.000008489 34 1 0.000008950 0.000002295 -0.000001115 35 1 0.000004596 0.000008051 0.000001323 36 1 0.000000036 -0.000001841 -0.000000193 37 1 0.000004056 0.000001621 -0.000002325 38 1 -0.000000402 -0.000005747 -0.000001640 39 1 -0.000001171 -0.000001764 0.000005697 40 1 -0.000001248 0.000004258 0.000002895 41 1 0.000002247 -0.000002129 -0.000001426 42 1 -0.000008832 0.000003149 0.000003298 43 1 0.000000890 -0.000008051 -0.000003235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091972 RMS 0.000018141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056111 RMS 0.000008509 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= -1.10D-07 DEPred=-1.14D-07 R= 9.62D-01 Trust test= 9.62D-01 RLast= 4.26D-03 DXMaxT set to 3.84D-01 ITU= 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00223 0.00485 0.00926 0.01167 0.01190 Eigenvalues --- 0.01299 0.01498 0.01551 0.01713 0.01792 Eigenvalues --- 0.01805 0.01836 0.01945 0.02021 0.02061 Eigenvalues --- 0.02064 0.02123 0.02125 0.02131 0.02166 Eigenvalues --- 0.02166 0.02168 0.02196 0.02200 0.02206 Eigenvalues --- 0.02244 0.02286 0.02296 0.02376 0.02410 Eigenvalues --- 0.02457 0.02504 0.02541 0.03211 0.03793 Eigenvalues --- 0.05435 0.05522 0.06246 0.06715 0.07457 Eigenvalues --- 0.07855 0.08455 0.09236 0.11946 0.12802 Eigenvalues --- 0.15637 0.15807 0.15998 0.16000 0.16001 Eigenvalues --- 0.16001 0.16006 0.16038 0.16077 0.16088 Eigenvalues --- 0.16127 0.16548 0.20406 0.22042 0.22333 Eigenvalues --- 0.22790 0.23011 0.23530 0.23668 0.23746 Eigenvalues --- 0.23995 0.24124 0.24783 0.24979 0.25014 Eigenvalues --- 0.25054 0.25146 0.25582 0.25894 0.26267 Eigenvalues --- 0.26848 0.28407 0.30503 0.33336 0.34378 Eigenvalues --- 0.34527 0.34897 0.34913 0.35264 0.35305 Eigenvalues --- 0.35337 0.35356 0.35383 0.35552 0.35728 Eigenvalues --- 0.35764 0.35913 0.36194 0.36420 0.38697 Eigenvalues --- 0.40442 0.41055 0.41578 0.42147 0.42327 Eigenvalues --- 0.43193 0.44326 0.44757 0.45398 0.45543 Eigenvalues --- 0.46339 0.46515 0.46818 0.46910 0.48158 Eigenvalues --- 0.48643 0.49693 0.51518 0.52237 0.52837 Eigenvalues --- 0.53888 0.53950 0.54825 0.56105 0.56906 Eigenvalues --- 0.60329 0.69226 1.26338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.02320988D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88029 -0.29217 -0.45986 -0.29819 0.04775 RFO-DIIS coefs: 0.05832 0.04345 0.01032 0.00626 0.00383 Iteration 1 RMS(Cart)= 0.00175634 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35904 -0.00002 -0.00009 0.00001 -0.00008 3.35896 R2 3.18191 0.00003 -0.00010 0.00011 0.00001 3.18192 R3 2.55217 -0.00000 0.00005 -0.00002 0.00002 2.55219 R4 2.60032 -0.00000 -0.00005 -0.00001 -0.00007 2.60025 R5 1.82750 0.00003 0.00005 0.00001 0.00006 1.82756 R6 2.66618 -0.00006 -0.00009 0.00000 -0.00009 2.66608 R7 2.56892 -0.00001 0.00001 -0.00002 -0.00001 2.56891 R8 2.49562 -0.00002 0.00007 -0.00006 0.00000 2.49563 R9 2.55404 -0.00001 0.00004 -0.00004 -0.00000 2.55404 R10 2.49497 0.00001 -0.00001 0.00001 0.00000 2.49498 R11 2.54389 0.00002 -0.00003 0.00004 0.00002 2.54391 R12 2.71911 -0.00001 0.00000 -0.00002 -0.00002 2.71909 R13 2.53782 -0.00000 0.00004 -0.00002 0.00003 2.53785 R14 2.52644 -0.00002 -0.00005 0.00002 -0.00002 2.52642 R15 2.19764 -0.00002 -0.00001 -0.00000 -0.00001 2.19763 R16 2.04380 -0.00000 0.00002 -0.00002 0.00000 2.04380 R17 2.04016 0.00000 0.00002 -0.00001 0.00001 2.04017 R18 2.92906 0.00001 0.00017 -0.00000 0.00017 2.92923 R19 2.05533 0.00000 0.00005 -0.00002 0.00003 2.05536 R20 2.06437 0.00000 0.00001 -0.00001 0.00000 2.06437 R21 2.94816 0.00002 -0.00015 0.00011 -0.00004 2.94813 R22 2.79020 0.00001 -0.00005 0.00003 -0.00002 2.79018 R23 2.64005 0.00001 -0.00003 0.00001 -0.00001 2.64003 R24 2.63694 -0.00002 -0.00005 -0.00002 -0.00007 2.63687 R25 2.62395 -0.00000 0.00003 -0.00002 0.00002 2.62396 R26 2.04770 -0.00000 0.00001 -0.00001 -0.00001 2.04769 R27 2.64147 -0.00001 -0.00010 0.00005 -0.00005 2.64142 R28 2.61814 -0.00001 0.00005 -0.00005 -0.00000 2.61814 R29 2.06109 0.00000 0.00003 -0.00002 0.00000 2.06110 R30 2.58857 0.00002 0.00010 -0.00005 0.00005 2.58862 R31 2.60960 -0.00000 -0.00005 0.00002 -0.00003 2.60957 R32 2.04986 -0.00000 0.00001 -0.00001 0.00000 2.04986 R33 2.65720 0.00000 0.00008 -0.00004 0.00004 2.65724 R34 2.04538 -0.00000 0.00000 -0.00001 -0.00001 2.04537 R35 2.77618 0.00001 -0.00006 0.00006 0.00000 2.77618 R36 2.64927 0.00000 -0.00001 0.00002 0.00001 2.64928 R37 2.65104 0.00001 -0.00002 0.00003 0.00001 2.65105 R38 2.62073 -0.00001 0.00001 -0.00002 -0.00002 2.62071 R39 2.05016 0.00001 0.00001 -0.00001 0.00001 2.05017 R40 2.64901 0.00000 -0.00002 0.00002 -0.00001 2.64900 R41 2.05002 0.00001 0.00001 0.00000 0.00001 2.05003 R42 2.65072 -0.00001 -0.00002 0.00000 -0.00001 2.65071 R43 2.70194 0.00001 0.00005 -0.00002 0.00002 2.70196 R44 2.61852 -0.00000 0.00002 -0.00002 0.00000 2.61852 R45 2.05035 0.00001 0.00000 0.00000 0.00001 2.05036 R46 2.04964 0.00000 0.00001 -0.00001 -0.00000 2.04964 A1 1.55081 0.00000 0.00002 0.00000 0.00002 1.55083 A2 1.90296 -0.00000 -0.00011 0.00002 -0.00009 1.90287 A3 1.78723 -0.00000 0.00009 -0.00008 0.00000 1.78723 A4 1.78476 -0.00001 0.00009 -0.00007 0.00002 1.78478 A5 1.91695 -0.00000 -0.00002 -0.00000 -0.00002 1.91693 A6 2.11052 -0.00001 0.00007 -0.00005 0.00002 2.11054 A7 2.24791 0.00001 -0.00007 0.00005 -0.00002 2.24788 A8 1.95511 0.00001 -0.00001 0.00002 0.00001 1.95512 A9 2.01092 0.00001 -0.00011 0.00010 -0.00001 2.01091 A10 2.15095 -0.00000 0.00003 -0.00004 -0.00001 2.15095 A11 2.12127 -0.00001 0.00008 -0.00006 0.00002 2.12129 A12 1.92481 0.00000 -0.00004 0.00005 0.00001 1.92482 A13 2.21994 -0.00001 0.00003 -0.00007 -0.00004 2.21990 A14 2.13843 0.00001 0.00001 0.00002 0.00003 2.13847 A15 1.92928 0.00000 0.00003 0.00003 0.00005 1.92933 A16 1.88095 0.00001 0.00001 0.00003 0.00004 1.88099 A17 1.91706 -0.00000 -0.00004 0.00001 -0.00003 1.91703 A18 1.92915 -0.00001 -0.00011 -0.00002 -0.00013 1.92902 A19 1.89005 0.00000 0.00011 -0.00007 0.00004 1.89010 A20 1.91754 0.00000 -0.00000 0.00002 0.00002 1.91756 A21 1.82799 0.00001 0.00011 -0.00000 0.00011 1.82810 A22 1.95628 -0.00001 -0.00001 -0.00003 -0.00004 1.95624 A23 1.95925 0.00001 -0.00001 -0.00001 -0.00002 1.95922 A24 1.90643 -0.00000 -0.00032 0.00005 -0.00026 1.90616 A25 1.93877 -0.00001 -0.00048 0.00011 -0.00037 1.93841 A26 1.87547 0.00000 0.00066 -0.00011 0.00055 1.87602 A27 2.08529 -0.00002 -0.00002 -0.00007 -0.00009 2.08521 A28 2.12778 0.00001 -0.00003 0.00001 -0.00002 2.12776 A29 2.06544 0.00001 0.00004 0.00006 0.00009 2.06554 A30 2.07217 -0.00002 -0.00005 -0.00002 -0.00007 2.07210 A31 2.13406 0.00001 -0.00005 -0.00001 -0.00006 2.13400 A32 2.07533 0.00001 0.00011 0.00002 0.00014 2.07546 A33 2.06521 0.00000 -0.00001 0.00000 -0.00001 2.06520 A34 2.09063 -0.00002 -0.00003 -0.00002 -0.00005 2.09058 A35 2.12656 0.00002 0.00006 0.00000 0.00006 2.12662 A36 2.07804 -0.00000 0.00002 -0.00006 -0.00004 2.07799 A37 2.06150 0.00001 0.00004 0.00004 0.00009 2.06159 A38 2.14283 -0.00001 -0.00005 0.00001 -0.00004 2.14279 A39 2.07534 0.00000 -0.00006 0.00012 0.00006 2.07539 A40 2.04759 0.00001 -0.00003 0.00007 0.00003 2.04762 A41 2.08940 -0.00000 0.00003 0.00002 0.00005 2.08946 A42 2.14510 -0.00001 0.00001 -0.00009 -0.00008 2.14502 A43 2.22115 -0.00001 -0.00002 -0.00010 -0.00012 2.22104 A44 2.04743 0.00001 0.00007 0.00004 0.00011 2.04754 A45 2.01457 0.00001 -0.00006 0.00006 0.00000 2.01457 A46 1.96844 0.00000 0.00001 -0.00001 0.00000 1.96845 A47 2.19509 -0.00001 0.00004 -0.00007 -0.00003 2.19506 A48 2.11817 0.00001 -0.00005 0.00007 0.00002 2.11819 A49 1.95192 -0.00001 0.00001 -0.00003 -0.00002 1.95190 A50 2.10184 0.00001 -0.00005 0.00002 -0.00003 2.10181 A51 2.22931 0.00001 0.00004 0.00001 0.00005 2.22936 A52 1.99841 0.00000 -0.00003 0.00002 -0.00001 1.99840 A53 2.09961 -0.00000 -0.00002 0.00001 -0.00001 2.09960 A54 2.18507 -0.00000 0.00005 -0.00002 0.00002 2.18510 A55 2.12065 0.00001 -0.00001 0.00002 0.00001 2.12066 A56 2.07899 0.00000 0.00001 0.00000 0.00002 2.07900 A57 2.08354 -0.00001 0.00000 -0.00003 -0.00002 2.08351 A58 2.10348 0.00000 -0.00001 0.00002 0.00001 2.10349 A59 2.10815 -0.00000 0.00003 -0.00001 0.00002 2.10816 A60 2.07149 -0.00000 -0.00002 -0.00001 -0.00003 2.07146 A61 2.08754 0.00000 0.00001 -0.00000 0.00001 2.08755 A62 2.10133 0.00000 -0.00002 0.00001 -0.00000 2.10132 A63 2.09432 -0.00000 0.00000 -0.00001 -0.00001 2.09431 A64 2.10058 -0.00001 -0.00000 -0.00001 -0.00001 2.10056 A65 2.09068 0.00000 0.00000 0.00000 0.00001 2.09069 A66 2.09192 0.00000 -0.00000 0.00001 0.00001 2.09193 A67 2.08662 0.00001 -0.00000 0.00002 0.00001 2.08664 A68 2.09378 -0.00001 0.00000 -0.00001 -0.00001 2.09378 A69 2.10278 -0.00000 0.00000 -0.00001 -0.00001 2.10277 A70 2.10460 -0.00000 0.00000 0.00000 0.00000 2.10461 A71 2.07948 -0.00000 0.00002 -0.00002 -0.00000 2.07948 A72 2.09910 0.00000 -0.00002 0.00002 -0.00000 2.09910 A73 3.14183 0.00000 0.00003 -0.00002 0.00001 3.14184 A74 3.14155 -0.00000 0.00054 -0.00032 0.00022 3.14178 D1 -0.00821 -0.00000 -0.00008 0.00002 -0.00006 -0.00827 D2 3.07518 -0.00000 -0.00002 -0.00004 -0.00006 3.07512 D3 0.00126 0.00000 0.00011 -0.00008 0.00003 0.00129 D4 3.12754 0.00000 0.00018 0.00002 0.00019 3.12774 D5 -2.88068 -0.00001 -0.00095 -0.00043 -0.00137 -2.88205 D6 -0.81575 -0.00002 -0.00127 -0.00038 -0.00165 -0.81740 D7 1.29706 -0.00001 -0.00043 -0.00055 -0.00099 1.29607 D8 0.00351 -0.00001 0.00040 -0.00059 -0.00019 0.00332 D9 3.13560 0.00000 -0.00010 0.00011 0.00001 3.13561 D10 -0.01083 0.00001 -0.00023 0.00032 0.00010 -0.01073 D11 3.13052 0.00000 -0.00009 0.00016 0.00006 3.13058 D12 -0.01161 -0.00001 0.00022 -0.00035 -0.00013 -0.01173 D13 -3.03050 -0.00001 0.00046 -0.00036 0.00010 -3.03039 D14 0.00500 0.00001 -0.00039 0.00059 0.00020 0.00520 D15 -3.12727 -0.00000 0.00010 -0.00010 0.00000 -3.12727 D16 0.01488 0.00000 0.00001 0.00001 0.00002 0.01490 D17 -3.12648 0.00000 -0.00012 0.00017 0.00005 -3.12643 D18 3.02134 -0.00000 -0.00024 0.00001 -0.00023 3.02111 D19 -0.12002 0.00000 -0.00037 0.00017 -0.00020 -0.12022 D20 1.75568 -0.00001 -0.00031 -0.00004 -0.00035 1.75533 D21 -0.35425 0.00000 -0.00020 -0.00005 -0.00025 -0.35450 D22 -2.44290 -0.00000 -0.00018 -0.00010 -0.00028 -2.44318 D23 -1.23764 -0.00001 -0.00003 -0.00005 -0.00007 -1.23772 D24 2.93561 0.00000 0.00008 -0.00005 0.00003 2.93564 D25 0.84696 -0.00000 0.00010 -0.00011 -0.00000 0.84696 D26 0.01311 0.00000 0.00003 0.00005 0.00008 0.01319 D27 -3.07318 0.00000 -0.00004 0.00012 0.00008 -3.07311 D28 -0.01235 -0.00000 0.00007 -0.00012 -0.00006 -0.01241 D29 -3.14054 -0.00000 -0.00012 -0.00004 -0.00016 -3.14071 D30 1.20783 -0.00000 -0.00020 -0.00001 -0.00021 1.20762 D31 -0.89063 0.00000 -0.00008 -0.00000 -0.00008 -0.89072 D32 -2.95638 0.00000 -0.00040 0.00003 -0.00037 -2.95675 D33 -2.99435 -0.00000 -0.00024 0.00003 -0.00021 -2.99456 D34 1.19037 0.00000 -0.00012 0.00004 -0.00009 1.19028 D35 -0.87538 0.00000 -0.00044 0.00007 -0.00037 -0.87575 D36 -0.89300 -0.00000 -0.00023 0.00000 -0.00023 -0.89324 D37 -2.99147 0.00000 -0.00012 0.00001 -0.00011 -2.99157 D38 1.22597 0.00000 -0.00044 0.00004 -0.00039 1.22558 D39 -0.08493 -0.00000 -0.00033 -0.00011 -0.00044 -0.08537 D40 -3.12112 -0.00000 -0.00018 -0.00010 -0.00028 -3.12139 D41 1.93288 0.00000 -0.00039 -0.00010 -0.00049 1.93239 D42 -1.10330 0.00000 -0.00024 -0.00009 -0.00033 -1.10363 D43 -2.24540 -0.00000 -0.00076 0.00000 -0.00076 -2.24616 D44 1.00160 -0.00001 -0.00061 0.00001 -0.00060 1.00100 D45 0.14444 0.00001 0.00128 -0.00009 0.00119 0.14563 D46 -3.00587 0.00001 0.00073 0.00003 0.00076 -3.00512 D47 -1.89574 -0.00000 0.00146 -0.00015 0.00131 -1.89443 D48 1.23713 -0.00000 0.00090 -0.00003 0.00087 1.23800 D49 2.30310 0.00000 0.00172 -0.00021 0.00151 2.30460 D50 -0.84721 0.00000 0.00116 -0.00009 0.00107 -0.84615 D51 -3.06628 0.00000 -0.00001 0.00016 0.00015 -3.06613 D52 0.01335 -0.00000 0.00019 -0.00001 0.00017 0.01352 D53 -0.02634 0.00000 -0.00016 0.00015 -0.00002 -0.02635 D54 3.05329 -0.00000 0.00004 -0.00003 0.00001 3.05331 D55 0.01806 -0.00001 -0.00016 -0.00012 -0.00029 0.01777 D56 3.10927 -0.00001 -0.00006 -0.00014 -0.00020 3.10907 D57 -3.01928 -0.00001 -0.00001 -0.00010 -0.00012 -3.01939 D58 0.07193 -0.00000 0.00009 -0.00012 -0.00003 0.07190 D59 3.13610 0.00000 -0.00022 0.00030 0.00008 3.13618 D60 -0.04819 -0.00000 0.00021 -0.00010 0.00011 -0.04807 D61 0.05435 0.00001 -0.00041 0.00047 0.00006 0.05441 D62 -3.12994 0.00000 0.00002 0.00007 0.00009 -3.12984 D63 -3.10485 -0.00000 0.00026 -0.00039 -0.00014 -3.10499 D64 0.07898 -0.00000 -0.00003 -0.00023 -0.00025 0.07873 D65 0.08004 -0.00000 -0.00018 0.00001 -0.00017 0.07987 D66 -3.01931 -0.00000 -0.00046 0.00017 -0.00029 -3.01960 D67 -0.03509 0.00000 0.00010 0.00003 0.00013 -0.03496 D68 3.06219 0.00000 0.00040 -0.00015 0.00025 3.06245 D69 3.04945 0.00000 0.00004 0.00002 0.00006 3.04952 D70 -0.04060 0.00000 -0.00006 0.00004 -0.00003 -0.04063 D71 0.06236 0.00000 -0.00084 0.00021 -0.00063 0.06173 D72 3.14111 0.00000 -0.00076 0.00014 -0.00063 3.14048 D73 -3.07065 0.00000 -0.00029 0.00009 -0.00020 -3.07085 D74 0.00809 0.00000 -0.00022 0.00002 -0.00019 0.00790 D75 0.00600 0.00000 -0.00013 0.00014 0.00001 0.00600 D76 3.13343 0.00000 0.00007 0.00005 0.00012 3.13355 D77 -3.11891 -0.00000 -0.00020 0.00003 -0.00017 -3.11907 D78 0.00853 -0.00000 0.00000 -0.00006 -0.00005 0.00847 D79 -2.98093 -0.00001 -0.00117 -0.00031 -0.00148 -2.98241 D80 0.15769 -0.00001 -0.00116 -0.00032 -0.00148 0.15621 D81 0.17559 -0.00001 -0.00138 -0.00022 -0.00160 0.17399 D82 -2.96898 -0.00001 -0.00137 -0.00023 -0.00160 -2.97058 D83 -3.14016 0.00000 -0.00005 -0.00001 -0.00006 -3.14022 D84 0.01417 -0.00000 -0.00015 0.00000 -0.00015 0.01402 D85 0.00442 -0.00000 -0.00006 0.00000 -0.00006 0.00436 D86 -3.12443 -0.00000 -0.00016 0.00001 -0.00015 -3.12459 D87 3.14022 -0.00000 0.00006 -0.00000 0.00006 3.14028 D88 0.00105 -0.00000 0.00002 -0.00001 0.00001 0.00105 D89 -0.00428 0.00000 0.00007 -0.00001 0.00006 -0.00422 D90 3.13973 -0.00000 0.00002 -0.00002 0.00001 3.13973 D91 -0.00155 0.00000 0.00001 0.00001 0.00002 -0.00153 D92 -3.13895 -0.00000 -0.00002 0.00000 -0.00002 -3.13897 D93 3.12756 0.00000 0.00011 0.00000 0.00011 3.12768 D94 -0.00984 0.00000 0.00008 -0.00000 0.00008 -0.00976 D95 -0.00150 -0.00000 0.00004 -0.00002 0.00002 -0.00148 D96 -3.14127 0.00000 0.00002 -0.00000 0.00002 -3.14125 D97 3.13592 0.00000 0.00006 -0.00001 0.00006 3.13597 D98 -0.00385 0.00000 0.00005 0.00000 0.00005 -0.00380 D99 0.00163 -0.00000 -0.00003 0.00001 -0.00002 0.00161 D100 3.14142 0.00000 -0.00002 0.00001 -0.00000 3.14142 D101 3.14140 -0.00000 -0.00002 -0.00000 -0.00002 3.14138 D102 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D103 0.00128 -0.00000 -0.00002 0.00001 -0.00002 0.00126 D104 3.14043 0.00000 0.00002 0.00001 0.00003 3.14046 D105 -3.13850 -0.00000 -0.00004 0.00000 -0.00004 -3.13853 D106 0.00065 0.00000 0.00001 0.00001 0.00002 0.00067 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.007486 0.000006 NO RMS Displacement 0.001756 0.000004 NO Predicted change in Energy=-9.552495D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171276 5.337368 7.759290 2 9 0 -0.063742 7.412965 1.232100 3 9 0 2.952641 10.137799 4.859303 4 8 0 2.657990 5.909755 5.074370 5 1 0 1.709189 5.735041 5.007003 6 7 0 4.859983 6.184024 1.580958 7 7 0 4.828674 8.201762 2.604783 8 7 0 4.672031 7.207080 3.506297 9 7 0 1.851156 7.718902 8.777958 10 7 0 -0.033019 9.144023 16.000083 11 6 0 4.940496 7.536488 1.469856 12 6 0 4.682226 6.016160 2.878757 13 6 0 4.375112 7.497649 4.883901 14 6 0 2.863750 7.302394 5.167458 15 6 0 2.036091 8.089893 4.105064 16 6 0 1.298809 7.386958 3.149012 17 6 0 0.641424 8.100904 2.155949 18 6 0 0.651967 9.498240 2.122319 19 6 0 1.415415 10.187984 3.050166 20 6 0 2.104281 9.479547 3.998866 21 6 0 2.500158 7.833801 6.496166 22 6 0 2.162339 7.109550 7.622351 23 6 0 1.765068 5.494725 9.385763 24 6 0 1.636982 6.842754 9.764801 25 6 0 1.282303 7.314002 11.110297 26 6 0 1.236615 6.438938 12.204650 27 6 0 0.897652 6.905533 13.465865 28 6 0 0.600667 8.263726 13.645112 29 6 0 0.646773 9.148868 12.557937 30 6 0 0.986499 8.671855 11.302111 31 6 0 0.251134 8.749017 14.943840 32 1 0 5.093850 8.045892 0.528204 33 1 0 4.558310 5.081660 3.404985 34 1 0 1.268741 6.304096 3.122993 35 1 0 0.022417 9.999503 1.386115 36 1 0 2.501771 8.911597 6.618696 37 1 0 1.620484 4.616758 10.002026 38 1 0 1.476387 5.387604 12.085417 39 1 0 0.865288 6.227081 14.311741 40 1 0 0.415553 10.198866 12.703809 41 1 0 1.024683 9.345852 10.453184 42 1 0 4.669520 8.526722 5.077065 43 1 0 4.936054 6.822667 5.534380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.204694 0.000000 3 F 5.662561 5.447926 0.000000 4 O 2.788066 4.942723 4.243752 0.000000 5 H 2.818998 4.495399 4.577365 0.967102 0.000000 6 N 6.791006 5.086754 5.478854 4.138590 4.676203 7 N 6.468033 5.142198 3.514342 4.007995 4.646134 8 N 5.276130 5.257557 3.657328 2.863262 3.632830 9 N 2.609955 7.791047 4.734997 4.200066 4.263327 10 N 9.341317 14.869124 11.576647 11.707827 11.640629 11 C 7.215379 5.011406 4.712402 4.566029 5.118396 12 C 5.530392 5.214093 4.888961 2.988239 3.667072 13 C 4.218005 5.748587 2.999070 2.346528 3.198294 14 C 3.325423 4.906066 2.853486 1.410831 1.953292 15 C 4.576902 3.622355 2.367036 2.465627 2.542772 16 C 5.120222 2.351973 3.636947 2.781457 2.519796 17 C 6.432341 1.350562 4.098633 4.169515 3.855638 18 C 7.169143 2.377625 3.632247 5.061222 4.858065 19 C 6.802621 3.632355 2.374565 4.893326 4.872804 20 C 5.594901 4.077509 1.375995 3.769180 3.897918 21 C 2.817060 5.870356 2.862249 2.397575 2.692217 22 C 1.777487 6.773685 4.174842 2.859612 2.989091 23 C 1.683799 8.573588 6.592216 4.422405 4.385705 24 C 2.563929 8.719208 6.054106 4.890100 4.885578 25 C 3.990815 9.969976 7.059659 6.347979 6.318666 26 C 4.674213 11.092183 8.401217 7.289803 7.247407 27 C 6.053615 12.281970 9.420374 8.631775 8.577936 28 C 6.758201 12.459860 9.286246 9.123122 9.068626 29 C 6.314954 11.480103 8.097158 8.398846 8.354611 30 C 5.007402 10.202594 6.893800 7.014829 6.983948 31 C 8.181935 13.780276 10.532082 10.548023 10.485738 32 H 8.256279 5.243741 5.264909 5.582484 6.070882 33 H 4.972252 5.614248 5.500705 2.661542 3.333296 34 H 4.821243 2.565264 4.532942 2.427630 2.016758 35 H 8.183548 2.592551 4.546248 6.105367 5.843087 36 H 3.766337 6.151681 2.191419 3.379408 3.649143 37 H 2.419198 9.357725 7.661863 5.199044 5.119441 38 H 4.381868 11.147582 8.772708 7.129067 7.090758 39 H 6.740312 13.166110 10.440275 9.415068 9.355876 40 H 7.152971 11.814867 8.244806 9.035116 8.991109 41 H 4.963838 9.484151 5.969565 6.588330 6.570189 42 H 4.858758 6.199031 2.364458 3.300724 4.069638 43 H 3.847120 6.622389 3.921704 2.496917 3.445826 6 7 8 9 10 6 N 0.000000 7 N 2.262844 0.000000 8 N 2.188355 1.351538 0.000000 9 N 7.950201 6.870724 6.000809 0.000000 10 N 15.511745 14.281386 13.490143 7.598696 0.000000 11 C 1.359407 1.320286 2.080307 7.936350 15.441746 12 C 1.320628 2.207570 1.346180 6.761276 14.289376 13 C 3.587498 2.428141 1.438883 4.645750 12.071109 14 C 4.254254 3.352177 2.457320 3.772868 11.363478 15 C 4.240026 3.172047 2.843600 4.691244 12.119566 16 C 4.072813 3.663337 3.396857 5.665713 13.038829 17 C 4.669185 4.212444 4.343749 6.742432 13.899749 18 C 5.383726 4.399831 4.829672 6.992971 13.899174 19 C 5.482273 3.974139 4.438400 6.252506 13.072420 20 C 4.929568 3.316401 3.464112 5.099379 12.194664 21 C 5.696473 4.549751 3.748217 2.375075 9.922606 22 C 6.680742 5.786039 4.821822 1.342971 8.896352 23 C 8.424287 7.918043 6.778695 2.307336 7.765290 24 C 8.820257 7.956108 6.965137 1.336924 6.852991 25 C 10.241335 9.257895 8.326014 2.434614 5.384149 26 C 11.227493 10.400378 9.383681 3.709203 4.830608 27 C 12.548771 11.623091 10.655040 4.852547 3.507028 28 C 12.961895 11.822383 10.976706 5.054675 2.592754 29 C 12.125819 10.837461 10.094822 4.217058 3.508634 30 C 10.756114 9.519811 8.746624 2.833213 4.830456 31 C 14.366186 13.172156 12.358774 6.452853 1.162937 32 H 2.151636 2.099237 3.122591 8.870199 16.336148 33 H 2.152507 3.232407 2.130870 6.569061 14.007840 34 H 3.910154 4.067284 3.541847 5.858285 13.250630 35 H 6.164243 5.274195 5.823376 7.948885 14.639091 36 H 6.195129 4.693595 4.159620 2.551125 9.720577 37 H 9.157787 8.824055 7.629955 3.342880 7.694601 38 H 11.064658 10.442209 9.334020 4.063827 5.631483 39 H 13.342874 12.516415 11.498231 5.815516 3.487980 40 H 12.632883 11.200642 10.567054 4.860400 3.489891 41 H 10.169714 8.796402 8.132450 2.477178 5.650448 42 H 4.212751 2.498621 2.051530 4.721478 11.908285 43 H 4.005396 3.239749 2.081011 4.565154 11.815723 11 12 13 14 15 11 C 0.000000 12 C 2.088805 0.000000 13 C 3.460762 2.511917 0.000000 14 C 4.247345 3.193651 1.550079 0.000000 15 C 3.960574 3.578580 2.535421 1.560082 0.000000 16 C 4.012955 3.660552 3.533515 2.555448 1.397046 17 C 4.389910 4.603987 4.663268 3.826949 2.396720 18 C 4.760847 5.379598 5.048813 4.357362 2.798307 19 C 4.685510 5.301467 4.400033 3.860988 2.428999 20 C 4.267960 4.460437 3.141318 2.585033 1.395373 21 C 5.595305 4.599009 2.495566 1.476502 2.449145 22 C 6.764143 5.481516 3.542047 2.560403 3.653535 23 C 8.770047 7.150023 5.575912 4.718989 5.890172 24 C 8.955478 7.574587 5.634663 4.780354 5.809240 25 C 10.313583 9.000118 6.954654 6.149670 7.088264 26 C 11.408731 9.951043 8.035197 7.274283 8.304704 27 C 12.674657 11.278335 9.278655 8.537365 9.503860 28 C 12.946036 11.731371 9.570378 8.827022 9.648998 29 C 11.999223 10.944645 8.690101 7.933702 8.631494 30 C 10.658160 9.574132 7.352202 6.559989 7.296424 31 C 14.318121 13.140370 10.944199 10.222335 11.004526 32 H 1.081535 3.132786 4.448511 5.200848 4.705928 33 H 3.149123 1.079612 2.838619 3.302954 3.987627 34 H 4.211108 3.434303 3.764957 2.778576 2.177695 35 H 5.500996 6.309424 6.118802 5.444826 3.885123 36 H 5.860790 5.208175 2.918590 2.196965 2.685219 37 H 9.609643 7.878677 6.487119 5.668457 6.856352 38 H 11.371363 9.769087 8.044671 7.310906 8.444032 39 H 13.536465 12.055150 10.139891 9.421680 10.441126 40 H 12.400204 11.499182 9.172003 8.436812 9.000685 41 H 9.965319 9.046348 6.757081 5.957918 6.549734 42 H 3.750460 3.337011 1.087649 2.183565 2.840872 43 H 4.126733 2.786973 1.092420 2.158522 3.472549 16 17 18 19 20 16 C 0.000000 17 C 1.388542 0.000000 18 C 2.435163 1.397780 0.000000 19 C 2.805194 2.398873 1.385461 0.000000 20 C 2.397909 2.727077 2.372972 1.369836 0.000000 21 C 3.584180 4.729030 5.031571 4.312048 3.016903 22 C 4.564362 5.759993 6.183642 5.562331 4.330115 23 C 6.534141 7.766914 8.368079 7.892320 6.709137 24 C 6.646742 7.776163 8.150423 7.505063 6.357440 25 C 7.961636 9.011675 9.271029 8.558224 7.479150 26 C 9.105338 10.202587 10.552467 9.894033 8.793920 27 C 10.335867 11.375798 11.638666 10.932948 9.884613 28 C 10.555768 11.490389 11.588849 10.799049 9.838147 29 C 9.594651 10.454645 10.441466 9.595221 8.688577 30 C 8.259631 9.170460 9.222983 8.401024 7.432307 31 C 11.919346 12.810252 12.849647 12.036846 11.124760 32 H 4.658880 4.740957 4.937696 4.947700 4.799831 33 H 4.000533 5.100777 6.034147 6.006516 5.071130 34 H 1.083591 2.134765 3.403574 3.887339 3.398347 35 H 3.400349 2.140208 1.090685 2.178311 3.380974 36 H 3.976223 4.902471 4.897278 3.942554 2.709995 37 H 7.398735 8.640531 9.319694 8.911171 7.740717 38 H 9.159055 10.327318 10.809271 10.231477 9.084633 39 H 11.231197 12.301407 12.622520 11.950501 10.884348 40 H 9.999055 10.756850 10.607295 9.705290 8.896362 41 H 7.567255 8.398863 8.340591 7.461001 6.545352 42 H 4.046992 4.993976 5.080857 4.178194 2.941230 43 H 4.386110 5.611732 6.095430 5.467319 4.175614 21 22 23 24 25 21 C 0.000000 22 C 1.380925 0.000000 23 C 3.789644 2.423861 0.000000 24 C 3.522957 2.221997 1.406150 0.000000 25 C 4.800372 3.603059 2.552812 1.469092 0.000000 26 C 6.010738 4.722727 3.019425 2.505239 1.401939 27 C 7.211547 5.982283 4.403411 3.774709 2.421467 28 C 7.409476 6.328079 5.212029 4.260272 2.791395 29 C 6.473755 5.551195 4.966491 3.755034 2.422043 30 C 5.107896 4.167016 3.791136 2.476299 1.402874 31 C 8.789706 7.742400 6.616240 5.690067 4.221212 32 H 6.510667 7.732879 9.800285 9.935401 11.271391 33 H 4.622301 5.257299 6.613813 7.216846 8.665299 34 H 3.903163 4.657413 6.334327 6.673782 8.050908 35 H 6.078000 7.198732 9.344743 9.098036 10.166560 36 H 1.084740 2.090434 4.458072 3.863412 4.920762 37 H 4.838827 3.488620 1.082364 2.238661 2.935601 38 H 6.186414 4.832658 2.717158 2.743813 2.167842 39 H 8.144788 6.870883 5.060753 4.652874 3.406544 40 H 6.962323 6.198093 5.912662 4.625273 3.407782 41 H 4.485679 3.782714 4.064325 2.667261 2.150949 42 H 2.683303 3.843542 6.016122 5.831544 7.024516 43 H 2.807314 3.483592 5.162531 5.364768 6.684471 26 27 28 29 30 26 C 0.000000 27 C 1.386820 0.000000 28 C 2.410230 1.401790 0.000000 29 C 2.795791 2.433069 1.402695 0.000000 30 C 2.421374 2.794569 2.409375 1.385660 0.000000 31 C 3.716289 2.449659 1.429817 2.451316 3.716034 32 H 12.401611 13.648867 13.866846 12.872743 11.547261 33 H 9.503155 10.860398 11.430165 10.752620 9.381467 34 H 9.082714 10.366987 10.723873 9.874094 8.519619 35 H 11.453934 12.500362 12.394769 11.221542 10.050825 36 H 6.238393 7.313086 7.307835 6.226708 4.928276 37 H 2.884310 4.214161 5.254757 5.293469 4.305341 38 H 1.084901 2.131826 3.386977 3.880547 3.411724 39 H 2.150024 1.084828 2.159245 3.414735 3.879367 40 H 3.880769 3.414556 2.159881 1.085006 2.150001 41 H 3.400397 3.879116 3.396938 2.147464 1.084623 42 H 8.182062 9.339551 9.488738 8.516631 7.234425 43 H 7.637119 8.900787 9.308931 8.552163 7.230850 31 32 33 34 35 31 C 0.000000 32 H 15.223562 0.000000 33 H 12.850932 4.165254 0.000000 34 H 12.113859 4.939457 3.520672 0.000000 35 H 13.617193 5.502003 6.988229 4.269204 0.000000 36 H 8.625534 6.675508 5.406081 4.532037 5.891574 37 H 6.585758 10.657229 7.236568 7.091680 10.284051 38 H 4.579403 12.398456 9.216385 9.011555 11.741325 39 H 2.671496 14.531852 11.571851 11.196285 13.491235 40 H 2.673357 13.219951 11.393698 10.377340 11.326275 41 H 4.595714 10.805242 8.963647 7.939996 9.145684 42 H 10.813177 4.593843 3.831015 4.508187 6.114553 43 H 10.686311 5.155869 2.776350 4.419602 7.172463 36 37 38 39 40 36 H 0.000000 37 H 5.537981 0.000000 38 H 6.584450 2.226091 0.000000 39 H 8.310695 4.662307 2.456560 0.000000 40 H 6.560333 6.317548 4.965484 4.308455 0.000000 41 H 4.132030 4.787782 4.305340 4.963930 2.482737 42 H 2.687729 6.988539 8.316680 10.248891 8.891542 43 H 3.386016 5.984889 7.546176 9.693705 9.123286 41 42 43 41 H 0.000000 42 H 6.546638 0.000000 43 H 6.771995 1.784372 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401991 0.0577931 0.0549360 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1873389106 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1425597009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.000524 -0.000237 -0.000050 Rot= 1.000000 0.000003 -0.000004 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2875 225. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3183 976. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59122542 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007706 0.000002306 -0.000016378 2 9 -0.000004842 0.000006421 -0.000001012 3 9 0.000005938 0.000024521 0.000010146 4 8 0.000018579 0.000036751 -0.000030869 5 1 -0.000011264 -0.000001039 0.000012258 6 7 0.000003037 -0.000002336 0.000021824 7 7 0.000000044 0.000014478 0.000013316 8 7 -0.000014943 0.000013072 -0.000006965 9 7 -0.000008849 -0.000013919 0.000003096 10 7 -0.000009110 -0.000004413 -0.000005603 11 6 -0.000004568 -0.000020320 0.000011125 12 6 0.000007621 -0.000006238 -0.000024780 13 6 0.000020785 -0.000003141 -0.000007751 14 6 0.000028922 -0.000054208 0.000005093 15 6 -0.000008339 0.000036816 -0.000014412 16 6 -0.000017782 -0.000021019 -0.000006546 17 6 0.000013595 -0.000000888 0.000018551 18 6 -0.000001501 0.000003229 -0.000005228 19 6 0.000004780 0.000000335 -0.000006540 20 6 -0.000023066 -0.000024685 -0.000006002 21 6 -0.000011314 0.000028706 0.000012008 22 6 -0.000008363 0.000001550 0.000009028 23 6 -0.000004106 -0.000000536 0.000032562 24 6 0.000004183 0.000002667 -0.000024738 25 6 0.000002459 -0.000009278 0.000000499 26 6 -0.000006805 0.000008151 0.000009379 27 6 0.000002792 -0.000007280 -0.000013034 28 6 -0.000012174 0.000005224 0.000007816 29 6 0.000002200 -0.000012072 -0.000006753 30 6 0.000002150 0.000011065 0.000008223 31 6 0.000019505 0.000004887 0.000005952 32 1 -0.000000133 0.000001806 0.000003693 33 1 -0.000003494 -0.000004311 -0.000006071 34 1 0.000006614 0.000003603 0.000000772 35 1 0.000004376 0.000001111 0.000001706 36 1 0.000003061 -0.000005845 -0.000002797 37 1 0.000001743 0.000001539 -0.000001308 38 1 -0.000001589 -0.000002002 -0.000000519 39 1 -0.000001238 0.000000117 0.000002349 40 1 -0.000000493 0.000001456 0.000001884 41 1 0.000001831 -0.000002572 -0.000001406 42 1 -0.000006207 -0.000006981 -0.000000127 43 1 -0.000001743 -0.000006726 -0.000002438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054208 RMS 0.000012628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034791 RMS 0.000007916 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= -1.11D-07 DEPred=-9.55D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.29D-03 DXMaxT set to 3.84D-01 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00505 0.00840 0.01068 0.01186 Eigenvalues --- 0.01301 0.01497 0.01565 0.01720 0.01792 Eigenvalues --- 0.01809 0.01838 0.01970 0.02019 0.02061 Eigenvalues --- 0.02064 0.02119 0.02123 0.02131 0.02161 Eigenvalues --- 0.02166 0.02166 0.02188 0.02197 0.02200 Eigenvalues --- 0.02245 0.02285 0.02299 0.02380 0.02404 Eigenvalues --- 0.02462 0.02502 0.02543 0.03254 0.04454 Eigenvalues --- 0.05488 0.05519 0.06131 0.06715 0.07675 Eigenvalues --- 0.07828 0.08455 0.09222 0.11947 0.12799 Eigenvalues --- 0.15720 0.15832 0.15970 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16020 0.16060 0.16087 Eigenvalues --- 0.16169 0.16763 0.21437 0.22038 0.22268 Eigenvalues --- 0.22716 0.23019 0.23310 0.23579 0.23705 Eigenvalues --- 0.24003 0.24035 0.24826 0.24958 0.24994 Eigenvalues --- 0.25065 0.25150 0.25625 0.25895 0.26473 Eigenvalues --- 0.26916 0.28532 0.30654 0.33266 0.34364 Eigenvalues --- 0.34443 0.34898 0.34936 0.35252 0.35298 Eigenvalues --- 0.35308 0.35369 0.35385 0.35549 0.35730 Eigenvalues --- 0.35831 0.35905 0.36223 0.36572 0.39342 Eigenvalues --- 0.40725 0.41234 0.41275 0.41604 0.42330 Eigenvalues --- 0.43186 0.44242 0.44394 0.45362 0.45575 Eigenvalues --- 0.46432 0.46598 0.46711 0.46848 0.48187 Eigenvalues --- 0.48821 0.49847 0.51491 0.52226 0.53589 Eigenvalues --- 0.53816 0.54587 0.55282 0.56763 0.56964 Eigenvalues --- 0.60182 0.70291 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.39544754D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.79678 -0.45552 -0.26361 -0.19238 0.11474 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00141308 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35896 0.00000 -0.00007 0.00001 -0.00006 3.35890 R2 3.18192 0.00002 0.00002 0.00001 0.00004 3.18196 R3 2.55219 0.00000 0.00001 0.00002 0.00003 2.55222 R4 2.60025 0.00002 -0.00008 0.00004 -0.00004 2.60021 R5 1.82756 0.00001 0.00007 -0.00002 0.00005 1.82761 R6 2.66608 -0.00003 -0.00008 -0.00005 -0.00014 2.66595 R7 2.56891 -0.00000 -0.00001 0.00000 -0.00001 2.56889 R8 2.49563 -0.00003 -0.00001 -0.00001 -0.00001 2.49561 R9 2.55404 -0.00001 -0.00001 -0.00000 -0.00001 2.55403 R10 2.49498 0.00000 0.00000 0.00000 0.00000 2.49498 R11 2.54391 0.00002 0.00002 -0.00001 0.00002 2.54393 R12 2.71909 -0.00001 -0.00003 -0.00000 -0.00003 2.71907 R13 2.53785 -0.00000 0.00002 -0.00000 0.00001 2.53786 R14 2.52642 -0.00001 -0.00003 0.00001 -0.00002 2.52640 R15 2.19763 -0.00000 -0.00001 0.00000 -0.00001 2.19762 R16 2.04380 -0.00000 0.00000 -0.00000 0.00000 2.04381 R17 2.04017 0.00000 0.00001 -0.00000 0.00001 2.04018 R18 2.92923 -0.00000 0.00015 -0.00003 0.00012 2.92935 R19 2.05536 -0.00001 0.00004 -0.00003 0.00001 2.05536 R20 2.06437 0.00000 0.00000 0.00000 0.00001 2.06438 R21 2.94813 0.00003 -0.00003 0.00010 0.00007 2.94820 R22 2.79018 0.00003 -0.00002 0.00005 0.00003 2.79021 R23 2.64003 0.00001 -0.00000 0.00000 0.00000 2.64003 R24 2.63687 0.00000 -0.00008 0.00003 -0.00005 2.63682 R25 2.62396 -0.00001 0.00002 -0.00002 -0.00000 2.62396 R26 2.04769 -0.00000 -0.00001 -0.00001 -0.00001 2.04768 R27 2.64142 -0.00000 -0.00004 0.00000 -0.00004 2.64138 R28 2.61814 -0.00001 -0.00002 0.00001 -0.00001 2.61813 R29 2.06110 -0.00000 0.00000 -0.00001 -0.00000 2.06109 R30 2.58862 -0.00000 0.00005 -0.00000 0.00004 2.58866 R31 2.60957 0.00001 -0.00003 0.00004 0.00002 2.60959 R32 2.04986 -0.00001 0.00000 -0.00002 -0.00001 2.04985 R33 2.65724 -0.00001 0.00003 -0.00002 0.00001 2.65725 R34 2.04537 -0.00000 -0.00001 -0.00000 -0.00001 2.04536 R35 2.77618 0.00001 0.00000 0.00001 0.00001 2.77619 R36 2.64928 0.00000 0.00001 -0.00000 0.00001 2.64929 R37 2.65105 0.00000 0.00001 -0.00001 0.00001 2.65106 R38 2.62071 -0.00001 -0.00003 0.00001 -0.00002 2.62069 R39 2.05017 0.00000 0.00001 -0.00001 0.00000 2.05017 R40 2.64900 0.00000 -0.00000 0.00000 -0.00000 2.64900 R41 2.05003 0.00000 0.00001 -0.00001 0.00001 2.05003 R42 2.65071 -0.00000 -0.00001 0.00000 -0.00001 2.65070 R43 2.70196 -0.00000 0.00003 -0.00001 0.00001 2.70198 R44 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R45 2.05036 0.00000 0.00001 -0.00000 0.00001 2.05037 R46 2.04964 -0.00000 -0.00000 0.00000 -0.00000 2.04964 A1 1.55083 0.00000 0.00001 0.00002 0.00003 1.55086 A2 1.90287 -0.00000 -0.00009 0.00002 -0.00007 1.90280 A3 1.78723 -0.00000 -0.00001 0.00002 0.00001 1.78724 A4 1.78478 -0.00002 0.00000 -0.00000 -0.00000 1.78478 A5 1.91693 0.00001 -0.00001 0.00002 0.00000 1.91693 A6 2.11054 -0.00001 0.00000 0.00001 0.00002 2.11056 A7 2.24788 0.00000 -0.00001 -0.00001 -0.00002 2.24786 A8 1.95512 0.00001 0.00000 0.00002 0.00003 1.95514 A9 2.01091 0.00001 0.00001 -0.00001 -0.00000 2.01091 A10 2.15095 -0.00000 -0.00002 0.00002 0.00000 2.15095 A11 2.12129 -0.00001 0.00000 -0.00001 -0.00000 2.12128 A12 1.92482 -0.00000 0.00001 -0.00002 -0.00001 1.92481 A13 2.21990 -0.00001 -0.00005 0.00001 -0.00004 2.21986 A14 2.13847 0.00001 0.00004 0.00001 0.00005 2.13852 A15 1.92933 -0.00000 0.00004 0.00000 0.00005 1.92938 A16 1.88099 0.00000 0.00005 -0.00000 0.00004 1.88103 A17 1.91703 -0.00000 -0.00003 -0.00001 -0.00004 1.91699 A18 1.92902 -0.00000 -0.00014 0.00004 -0.00010 1.92892 A19 1.89010 -0.00000 0.00005 -0.00004 0.00001 1.89011 A20 1.91756 0.00000 0.00003 0.00001 0.00004 1.91760 A21 1.82810 -0.00001 0.00015 -0.00014 0.00001 1.82811 A22 1.95624 -0.00001 0.00000 -0.00014 -0.00014 1.95610 A23 1.95922 0.00001 0.00001 0.00007 0.00008 1.95930 A24 1.90616 0.00002 -0.00031 0.00016 -0.00014 1.90602 A25 1.93841 0.00001 -0.00037 0.00015 -0.00022 1.93818 A26 1.87602 -0.00001 0.00047 -0.00009 0.00038 1.87640 A27 2.08521 -0.00003 -0.00003 -0.00014 -0.00017 2.08503 A28 2.12776 0.00003 -0.00009 0.00018 0.00008 2.12785 A29 2.06554 0.00000 0.00010 -0.00001 0.00009 2.06562 A30 2.07210 -0.00001 -0.00008 0.00002 -0.00006 2.07204 A31 2.13400 -0.00000 -0.00004 -0.00004 -0.00008 2.13391 A32 2.07546 0.00001 0.00012 0.00002 0.00014 2.07561 A33 2.06520 0.00000 -0.00001 0.00002 0.00001 2.06522 A34 2.09058 -0.00001 -0.00006 -0.00000 -0.00006 2.09052 A35 2.12662 0.00001 0.00007 -0.00001 0.00005 2.12667 A36 2.07799 -0.00000 -0.00006 0.00003 -0.00003 2.07796 A37 2.06159 0.00000 0.00010 -0.00003 0.00007 2.06166 A38 2.14279 -0.00000 -0.00004 0.00001 -0.00003 2.14276 A39 2.07539 0.00000 0.00007 -0.00002 0.00005 2.07544 A40 2.04762 0.00002 0.00001 0.00008 0.00009 2.04771 A41 2.08946 -0.00002 0.00009 -0.00010 -0.00001 2.08945 A42 2.14502 -0.00000 -0.00010 0.00002 -0.00008 2.14494 A43 2.22104 0.00000 -0.00009 0.00005 -0.00004 2.22100 A44 2.04754 -0.00000 0.00009 -0.00004 0.00005 2.04759 A45 2.01457 0.00000 -0.00001 -0.00000 -0.00001 2.01456 A46 1.96845 -0.00001 0.00001 -0.00003 -0.00002 1.96843 A47 2.19506 0.00000 -0.00002 0.00002 0.00001 2.19507 A48 2.11819 0.00000 0.00001 0.00000 0.00001 2.11820 A49 1.95190 -0.00001 -0.00002 -0.00002 -0.00004 1.95186 A50 2.10181 0.00000 -0.00003 0.00000 -0.00003 2.10178 A51 2.22936 0.00000 0.00005 0.00001 0.00007 2.22943 A52 1.99840 0.00001 -0.00000 0.00000 0.00000 1.99840 A53 2.09960 -0.00000 -0.00002 0.00000 -0.00001 2.09959 A54 2.18510 -0.00000 0.00002 -0.00001 0.00001 2.18511 A55 2.12066 0.00001 0.00001 0.00002 0.00003 2.12069 A56 2.07900 -0.00000 0.00002 -0.00002 0.00000 2.07901 A57 2.08351 -0.00000 -0.00002 -0.00001 -0.00003 2.08348 A58 2.10349 0.00000 0.00001 0.00001 0.00002 2.10351 A59 2.10816 -0.00000 0.00001 -0.00000 0.00001 2.10818 A60 2.07146 -0.00000 -0.00003 -0.00000 -0.00003 2.07143 A61 2.08755 0.00000 0.00001 -0.00000 0.00001 2.08755 A62 2.10132 0.00000 -0.00000 0.00001 0.00000 2.10133 A63 2.09431 -0.00000 -0.00001 -0.00000 -0.00001 2.09429 A64 2.10056 -0.00001 -0.00002 -0.00001 -0.00002 2.10054 A65 2.09069 0.00000 0.00001 0.00000 0.00001 2.09070 A66 2.09193 0.00000 0.00001 0.00000 0.00001 2.09194 A67 2.08664 0.00000 0.00001 0.00000 0.00002 2.08666 A68 2.09378 -0.00000 -0.00001 -0.00000 -0.00001 2.09376 A69 2.10277 -0.00000 -0.00001 -0.00000 -0.00001 2.10277 A70 2.10461 0.00000 0.00000 0.00000 0.00000 2.10461 A71 2.07948 -0.00000 -0.00000 -0.00001 -0.00001 2.07947 A72 2.09910 0.00000 -0.00000 0.00001 0.00001 2.09910 A73 3.14184 -0.00000 0.00003 -0.00003 -0.00001 3.14183 A74 3.14178 -0.00002 0.00049 -0.00060 -0.00011 3.14166 D1 -0.00827 0.00000 -0.00005 0.00001 -0.00004 -0.00832 D2 3.07512 -0.00000 -0.00008 -0.00007 -0.00015 3.07498 D3 0.00129 -0.00000 0.00002 0.00003 0.00004 0.00134 D4 3.12774 0.00000 0.00019 0.00001 0.00019 3.12793 D5 -2.88205 -0.00001 -0.00134 -0.00008 -0.00142 -2.88347 D6 -0.81740 -0.00000 -0.00161 -0.00004 -0.00166 -0.81906 D7 1.29607 -0.00001 -0.00099 -0.00021 -0.00120 1.29487 D8 0.00332 0.00000 0.00009 0.00016 0.00025 0.00357 D9 3.13561 0.00000 -0.00001 -0.00001 -0.00001 3.13560 D10 -0.01073 -0.00000 -0.00004 -0.00012 -0.00016 -0.01089 D11 3.13058 -0.00000 -0.00004 -0.00003 -0.00007 3.13051 D12 -0.01173 -0.00000 0.00006 0.00005 0.00011 -0.01162 D13 -3.03039 -0.00000 0.00025 -0.00012 0.00013 -3.03027 D14 0.00520 -0.00000 -0.00009 -0.00013 -0.00023 0.00497 D15 -3.12727 0.00000 0.00000 0.00003 0.00003 -3.12724 D16 0.01490 0.00000 -0.00001 0.00005 0.00004 0.01493 D17 -3.12643 0.00000 -0.00001 -0.00004 -0.00005 -3.12649 D18 3.02111 0.00000 -0.00021 0.00023 0.00002 3.02113 D19 -0.12022 0.00000 -0.00022 0.00015 -0.00007 -0.12028 D20 1.75533 0.00000 -0.00036 0.00018 -0.00018 1.75515 D21 -0.35450 0.00000 -0.00024 0.00013 -0.00011 -0.35461 D22 -2.44318 -0.00000 -0.00028 0.00013 -0.00016 -2.44334 D23 -1.23772 -0.00000 -0.00013 -0.00003 -0.00016 -1.23788 D24 2.93564 -0.00000 -0.00002 -0.00008 -0.00009 2.93555 D25 0.84696 -0.00000 -0.00006 -0.00008 -0.00014 0.84682 D26 0.01319 -0.00000 0.00007 -0.00004 0.00003 0.01322 D27 -3.07311 0.00000 0.00010 0.00003 0.00013 -3.07297 D28 -0.01241 0.00000 -0.00006 0.00006 0.00000 -0.01241 D29 -3.14071 -0.00000 -0.00016 0.00003 -0.00013 -3.14083 D30 1.20762 -0.00001 -0.00021 -0.00001 -0.00022 1.20740 D31 -0.89072 0.00000 -0.00014 0.00015 0.00001 -0.89071 D32 -2.95675 0.00000 -0.00031 0.00007 -0.00024 -2.95699 D33 -2.99456 -0.00001 -0.00022 0.00002 -0.00020 -2.99476 D34 1.19028 0.00000 -0.00015 0.00017 0.00003 1.19031 D35 -0.87575 0.00000 -0.00031 0.00010 -0.00022 -0.87597 D36 -0.89324 -0.00000 -0.00023 0.00003 -0.00021 -0.89344 D37 -2.99157 0.00000 -0.00016 0.00018 0.00002 -2.99155 D38 1.22558 0.00001 -0.00033 0.00010 -0.00022 1.22535 D39 -0.08537 0.00000 -0.00040 0.00004 -0.00037 -0.08574 D40 -3.12139 0.00000 -0.00015 -0.00019 -0.00034 -3.12173 D41 1.93239 -0.00001 -0.00041 -0.00011 -0.00052 1.93187 D42 -1.10363 -0.00001 -0.00016 -0.00033 -0.00049 -1.10413 D43 -2.24616 0.00000 -0.00075 0.00011 -0.00065 -2.24681 D44 1.00100 -0.00000 -0.00050 -0.00012 -0.00062 1.00038 D45 0.14563 0.00000 0.00117 -0.00008 0.00109 0.14672 D46 -3.00512 0.00000 0.00075 -0.00001 0.00074 -3.00438 D47 -1.89443 0.00001 0.00122 -0.00005 0.00117 -1.89326 D48 1.23800 0.00001 0.00080 0.00002 0.00082 1.23883 D49 2.30460 -0.00001 0.00151 -0.00028 0.00123 2.30584 D50 -0.84615 -0.00001 0.00109 -0.00020 0.00089 -0.84526 D51 -3.06613 0.00000 0.00020 -0.00008 0.00012 -3.06602 D52 0.01352 -0.00000 0.00017 -0.00007 0.00010 0.01362 D53 -0.02635 0.00000 -0.00005 0.00014 0.00009 -0.02626 D54 3.05331 0.00000 -0.00008 0.00015 0.00007 3.05338 D55 0.01777 -0.00000 -0.00028 0.00003 -0.00025 0.01752 D56 3.10907 -0.00001 -0.00026 0.00001 -0.00025 3.10882 D57 -3.01939 -0.00000 -0.00003 -0.00018 -0.00021 -3.01960 D58 0.07190 -0.00001 -0.00000 -0.00021 -0.00021 0.07170 D59 3.13618 0.00000 0.00010 -0.00008 0.00002 3.13619 D60 -0.04807 0.00000 0.00012 -0.00000 0.00012 -0.04795 D61 0.05441 0.00000 0.00013 -0.00009 0.00004 0.05445 D62 -3.12984 0.00000 0.00015 -0.00001 0.00014 -3.12970 D63 -3.10499 -0.00000 -0.00012 -0.00001 -0.00012 -3.10511 D64 0.07873 -0.00000 -0.00024 0.00003 -0.00021 0.07852 D65 0.07987 -0.00000 -0.00014 -0.00009 -0.00023 0.07964 D66 -3.01960 -0.00000 -0.00027 -0.00005 -0.00031 -3.01991 D67 -0.03496 0.00000 0.00009 0.00003 0.00012 -0.03484 D68 3.06245 0.00000 0.00022 -0.00001 0.00021 3.06266 D69 3.04952 0.00000 0.00001 0.00009 0.00011 3.04962 D70 -0.04063 0.00000 -0.00001 0.00012 0.00010 -0.04052 D71 0.06173 0.00001 -0.00054 0.00026 -0.00028 0.06145 D72 3.14048 0.00000 -0.00057 0.00018 -0.00039 3.14009 D73 -3.07085 0.00001 -0.00013 0.00019 0.00006 -3.07079 D74 0.00790 0.00000 -0.00015 0.00010 -0.00005 0.00785 D75 0.00600 -0.00000 0.00002 -0.00006 -0.00004 0.00597 D76 3.13355 0.00000 0.00012 -0.00002 0.00010 3.13365 D77 -3.11907 -0.00000 -0.00016 -0.00004 -0.00020 -3.11927 D78 0.00847 -0.00000 -0.00006 -0.00001 -0.00006 0.00841 D79 -2.98241 -0.00001 -0.00141 -0.00019 -0.00160 -2.98400 D80 0.15621 -0.00001 -0.00140 -0.00020 -0.00160 0.15461 D81 0.17399 -0.00001 -0.00151 -0.00022 -0.00174 0.17225 D82 -2.97058 -0.00001 -0.00151 -0.00024 -0.00174 -2.97232 D83 -3.14022 0.00000 -0.00005 -0.00000 -0.00005 -3.14027 D84 0.01402 -0.00000 -0.00014 -0.00002 -0.00016 0.01386 D85 0.00436 0.00000 -0.00006 0.00001 -0.00005 0.00432 D86 -3.12459 -0.00000 -0.00015 -0.00001 -0.00016 -3.12474 D87 3.14028 -0.00000 0.00005 0.00000 0.00005 3.14033 D88 0.00105 -0.00000 -0.00000 0.00001 0.00000 0.00106 D89 -0.00422 -0.00000 0.00006 -0.00001 0.00005 -0.00418 D90 3.13973 -0.00000 0.00000 -0.00001 -0.00000 3.13973 D91 -0.00153 -0.00000 0.00002 -0.00001 0.00001 -0.00153 D92 -3.13897 -0.00000 -0.00002 -0.00000 -0.00002 -3.13899 D93 3.12768 0.00000 0.00011 0.00001 0.00012 3.12779 D94 -0.00976 0.00000 0.00007 0.00002 0.00009 -0.00967 D95 -0.00148 0.00000 0.00001 0.00002 0.00003 -0.00145 D96 -3.14125 0.00000 0.00000 0.00003 0.00003 -3.14122 D97 3.13597 0.00000 0.00005 0.00000 0.00006 3.13603 D98 -0.00380 0.00000 0.00004 0.00002 0.00006 -0.00374 D99 0.00161 -0.00000 -0.00001 -0.00002 -0.00003 0.00159 D100 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D101 3.14138 -0.00000 -0.00000 -0.00003 -0.00003 3.14135 D102 -0.00200 -0.00000 0.00001 -0.00001 -0.00000 -0.00200 D103 0.00126 0.00000 -0.00003 0.00001 -0.00001 0.00125 D104 3.14046 0.00000 0.00003 0.00001 0.00004 3.14050 D105 -3.13853 -0.00000 -0.00003 -0.00000 -0.00004 -3.13857 D106 0.00067 0.00000 0.00002 -0.00001 0.00001 0.00068 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005813 0.000006 NO RMS Displacement 0.001413 0.000004 NO Predicted change in Energy=-6.745154D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171582 5.337525 7.759453 2 9 0 -0.061475 7.412468 1.229249 3 9 0 2.950179 10.138382 4.859618 4 8 0 2.656555 5.910135 5.073996 5 1 0 1.707673 5.735416 5.007418 6 7 0 4.860841 6.183979 1.582105 7 7 0 4.828496 8.201870 2.605586 8 7 0 4.671578 7.207299 3.507169 9 7 0 1.850062 7.718884 8.777986 10 7 0 -0.031475 9.143709 16.000860 11 6 0 4.940937 7.536446 1.470806 12 6 0 4.682371 6.016273 2.879820 13 6 0 4.373830 7.497995 4.884553 14 6 0 2.862260 7.302694 5.167320 15 6 0 2.035313 8.090109 4.104256 16 6 0 1.299217 7.386873 3.147512 17 6 0 0.642591 8.100618 2.153802 18 6 0 0.652808 9.497932 2.120046 19 6 0 1.415016 10.187925 3.048722 20 6 0 2.103105 9.479768 3.998226 21 6 0 2.498291 7.834040 6.495966 22 6 0 2.161292 7.109653 7.622320 23 6 0 1.765899 5.494718 9.386093 24 6 0 1.636921 6.842702 9.765010 25 6 0 1.282530 7.313873 11.110616 26 6 0 1.236070 6.438576 12.204759 27 6 0 0.897457 6.905120 13.466077 28 6 0 0.601590 8.263508 13.645681 29 6 0 0.648431 9.148872 12.558726 30 6 0 0.987797 8.671913 11.302782 31 6 0 0.252455 8.748764 14.944539 32 1 0 5.094684 8.045736 0.529156 33 1 0 4.558419 5.081795 3.406088 34 1 0 1.269620 6.304004 3.121577 35 1 0 0.024063 9.999019 1.383039 36 1 0 2.499185 8.911840 6.618406 37 1 0 1.622393 4.616685 10.002504 38 1 0 1.474865 5.387046 12.085271 39 1 0 0.864481 6.226471 14.311777 40 1 0 0.418073 10.199027 12.704865 41 1 0 1.026573 9.346101 10.454035 42 1 0 4.667986 8.527127 5.077807 43 1 0 4.934463 6.823108 5.535402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206629 0.000000 3 F 5.662462 5.447959 0.000000 4 O 2.788326 4.942345 4.243848 0.000000 5 H 2.819082 4.496327 4.577310 0.967127 0.000000 6 N 6.790304 5.085557 5.479966 4.138499 4.677226 7 N 6.467303 5.140942 3.515511 4.007795 4.646690 8 N 5.275221 5.256692 3.658358 2.863198 3.633445 9 N 2.609914 7.793029 4.734747 4.200184 4.262816 10 N 9.341375 14.872747 11.576135 11.708025 11.640312 11 C 7.214684 5.009776 4.713517 4.565772 5.119114 12 C 5.529519 5.213235 4.889977 2.988244 3.668021 13 C 4.216940 5.748086 2.999841 2.346534 3.198464 14 C 3.325368 4.905985 2.853689 1.410760 1.953202 15 C 4.577745 3.622346 2.367060 2.465486 2.543153 16 C 5.121606 2.351993 3.637002 2.781090 2.520595 17 C 6.433958 1.350577 4.098645 4.169148 3.856385 18 C 7.170675 2.377579 3.632265 5.060939 4.858620 19 C 6.803658 3.632310 2.374558 4.893122 4.873087 20 C 5.595506 4.077545 1.375974 3.769067 3.898076 21 C 2.817042 5.870983 2.862137 2.397593 2.691667 22 C 1.777455 6.775231 4.174693 2.859735 2.988647 23 C 1.683818 8.576198 6.592048 4.422671 4.385671 24 C 2.563918 8.721721 6.053844 4.890291 4.885260 25 C 3.990822 9.972838 7.059312 6.348166 6.318330 26 C 4.674210 11.094770 8.401061 7.290048 7.246969 27 C 6.053619 12.284825 9.420127 8.632001 8.577504 28 C 6.758249 12.463215 9.285792 9.123324 9.068311 29 C 6.315011 11.483733 8.096507 8.398997 8.354395 30 C 5.007461 10.206040 6.893173 7.014980 6.983755 31 C 8.181995 13.783810 10.531589 10.548228 10.485432 32 H 8.255673 5.241864 5.266021 5.582189 6.071594 33 H 4.971335 5.613741 5.501659 2.661795 3.334401 34 H 4.822605 2.565426 4.532937 2.427069 2.017816 35 H 8.185354 2.592531 4.546228 6.105092 5.843713 36 H 3.766303 6.152082 2.191149 3.379379 3.648485 37 H 2.419194 9.360653 7.661686 5.199298 5.119543 38 H 4.381845 11.149704 8.772787 7.129375 7.090244 39 H 6.740303 13.168771 10.440138 9.415317 9.355383 40 H 7.153047 11.818826 8.243975 9.035239 8.990971 41 H 4.963920 9.487859 5.968707 6.588438 6.570128 42 H 4.857656 6.198522 2.365293 3.300684 4.069650 43 H 3.845370 6.621911 3.922385 2.497054 3.445869 6 7 8 9 10 6 N 0.000000 7 N 2.262839 0.000000 8 N 2.188349 1.351534 0.000000 9 N 7.949932 6.870434 6.000349 0.000000 10 N 15.511133 14.280747 13.489282 7.598698 0.000000 11 C 1.359400 1.320288 2.080304 7.936100 15.441200 12 C 1.320621 2.207576 1.346190 6.760860 14.288558 13 C 3.587475 2.428137 1.438870 4.645107 12.070102 14 C 4.254365 3.352176 2.457405 3.772885 11.363478 15 C 4.240068 3.171809 2.843547 4.692108 12.120679 16 C 4.072175 3.662473 3.396236 5.667090 13.040927 17 C 4.668401 4.211432 4.343081 6.744147 13.902641 18 C 5.383233 4.399079 4.829246 6.994755 13.902184 19 C 5.482359 3.973995 4.438413 6.253791 13.074426 20 C 4.930007 3.316659 3.464434 5.100083 12.195597 21 C 5.696522 4.549748 3.748185 2.375095 9.922599 22 C 6.680467 5.785718 4.821364 1.342978 8.896378 23 C 8.423537 7.917287 6.777732 2.307334 7.765361 24 C 8.819723 7.955554 6.964385 1.336915 6.853029 25 C 10.240776 9.257319 8.325228 2.434603 5.384180 26 C 11.226957 10.399944 9.383056 3.709306 4.830610 27 C 12.548197 11.622603 10.654350 4.852615 3.507039 28 C 12.961309 11.821770 10.975875 5.054677 2.592757 29 C 12.125229 10.836731 10.093865 4.216963 3.508645 30 C 10.755550 9.519093 8.745681 2.833083 4.830470 31 C 14.365583 13.171522 12.357920 6.452858 1.162933 32 H 2.151632 2.099237 3.122588 8.870040 16.335749 33 H 2.152483 3.232431 2.130912 6.568616 14.006946 34 H 3.909124 4.066170 3.540896 5.859502 13.252649 35 H 6.163488 5.273230 5.822803 7.951009 14.642928 36 H 6.195399 4.693876 4.159874 2.551135 9.720517 37 H 9.156805 8.823097 7.628774 3.342890 7.694770 38 H 11.064196 10.441958 9.333602 4.064034 5.631466 39 H 13.342311 12.516010 11.497633 5.815626 3.487981 40 H 12.632283 11.199816 10.566000 4.860255 3.489896 41 H 10.169158 8.795569 8.131389 2.476916 5.650460 42 H 4.212774 2.498686 2.051551 4.720728 11.907065 43 H 4.005305 3.239758 2.080972 4.564021 11.814039 11 12 13 14 15 11 C 0.000000 12 C 2.088805 0.000000 13 C 3.460745 2.511903 0.000000 14 C 4.247324 3.193797 1.550144 0.000000 15 C 3.960335 3.578680 2.535374 1.560118 0.000000 16 C 4.011962 3.660045 3.533115 2.555350 1.397046 17 C 4.388685 4.603413 4.662864 3.826866 2.396677 18 C 4.759936 5.379273 5.048589 4.357365 2.798281 19 C 4.685327 5.301587 4.400066 3.861028 2.428942 20 C 4.268214 4.460857 3.141526 2.585101 1.395346 21 C 5.595294 4.599021 2.495441 1.476516 2.449529 22 C 6.763854 5.481116 3.541399 2.560400 3.654304 23 C 8.769338 7.149085 5.574790 4.718985 5.891216 24 C 8.954978 7.573876 5.633733 4.780356 5.810239 25 C 10.313071 8.999372 6.953697 6.149670 7.089309 26 C 11.408291 9.950368 8.034509 7.274389 8.305690 27 C 12.674180 11.277609 9.277889 8.537440 9.504873 28 C 12.945507 11.730585 9.569388 8.827027 9.650100 29 C 11.998646 10.943814 8.688896 7.933617 8.632640 30 C 10.657597 9.573327 7.350984 6.559898 7.297572 31 C 14.317579 13.139563 10.943193 10.222338 11.005641 32 H 1.081536 3.132786 4.448498 5.200808 4.705641 33 H 3.149118 1.079616 2.838653 3.303223 3.987913 34 H 4.209814 3.433381 3.764282 2.778300 2.177640 35 H 5.499784 6.308919 6.118513 5.444844 3.885112 36 H 5.861028 5.208420 2.918818 2.197004 2.685399 37 H 9.608726 7.877496 6.485814 5.668414 6.857441 38 H 11.371035 9.768539 8.044280 7.311129 8.444954 39 H 13.536029 12.054464 10.139273 9.421808 10.442101 40 H 12.399585 11.498312 9.170652 8.436668 9.001859 41 H 9.964713 9.045516 6.755646 5.957736 6.550936 42 H 3.750521 3.337026 1.087652 2.183552 2.840731 43 H 4.126723 2.786872 1.092422 2.158590 3.472540 16 17 18 19 20 16 C 0.000000 17 C 1.388542 0.000000 18 C 2.435180 1.397759 0.000000 19 C 2.805185 2.398828 1.385457 0.000000 20 C 2.397949 2.727097 2.373026 1.369859 0.000000 21 C 3.584673 4.729596 5.032198 4.312511 3.017167 22 C 4.565516 5.761350 6.185016 5.563317 4.330691 23 C 6.535896 7.769077 8.370193 7.893769 6.709950 24 C 6.648418 7.778274 8.152558 7.506550 6.358242 25 C 7.963457 9.014046 9.273458 8.559899 7.480009 26 C 9.106974 10.204721 10.554681 9.895588 8.794758 27 C 10.337616 11.378126 11.641089 10.934623 9.885474 28 C 10.557781 11.493107 11.591665 10.800953 9.839066 29 C 9.596828 10.457596 10.444515 9.597263 8.689518 30 C 8.261764 9.173298 9.225897 8.402995 7.433241 31 C 11.921422 12.813089 12.852593 12.038820 11.125692 32 H 4.657838 4.739580 4.936604 4.947438 4.800046 33 H 4.000330 5.100511 6.034067 6.006768 5.071622 34 H 1.083584 2.134847 3.403630 3.887325 3.398336 35 H 3.400396 2.140229 1.090683 2.178288 3.381013 36 H 3.976500 4.902827 4.897739 3.942900 2.710122 37 H 7.400629 8.642912 9.322007 8.912733 7.741577 38 H 9.160442 10.329096 10.811145 10.232851 9.085447 39 H 11.232825 12.303578 12.624800 11.952097 10.885194 40 H 10.001381 10.760049 10.610609 9.707477 8.897315 41 H 7.569557 8.401937 8.343748 7.463124 6.546316 42 H 4.046582 4.993548 5.080597 4.178188 2.941366 43 H 4.385757 5.611365 6.095236 5.467365 4.175803 21 22 23 24 25 21 C 0.000000 22 C 1.380934 0.000000 23 C 3.789678 2.423890 0.000000 24 C 3.522976 2.222014 1.406156 0.000000 25 C 4.800380 3.603073 2.552832 1.469099 0.000000 26 C 6.010894 4.722830 3.019349 2.505269 1.401945 27 C 7.211658 5.982358 4.403374 3.774732 2.421478 28 C 7.409477 6.328107 5.212093 4.260306 2.791423 29 C 6.473625 5.551149 4.966606 3.755047 2.422049 30 C 5.107750 4.166959 3.791267 2.476311 1.402878 31 C 8.789703 7.742430 6.616317 5.690108 4.221247 32 H 6.510675 7.732660 9.799685 9.935010 11.271001 33 H 4.622371 5.256904 6.612800 7.216082 8.664489 34 H 3.903478 4.658416 6.336039 6.675351 8.052624 35 H 6.078731 7.200335 9.347277 9.100610 10.169539 36 H 1.084733 2.090430 4.458085 3.863412 4.920743 37 H 4.838841 3.488635 1.082358 2.238697 2.935684 38 H 6.186720 4.832854 2.716957 2.743867 2.167857 39 H 8.144969 6.870994 5.060670 4.652901 3.406558 40 H 6.962104 6.198008 5.912817 4.625284 3.407789 41 H 4.485376 3.782578 4.064512 2.667262 2.150945 42 H 2.683118 3.842824 6.014893 5.830482 7.023396 43 H 2.807062 3.482501 5.160642 5.363184 6.682849 26 27 28 29 30 26 C 0.000000 27 C 1.386811 0.000000 28 C 2.410228 1.401790 0.000000 29 C 2.795767 2.433048 1.402689 0.000000 30 C 2.421362 2.794560 2.409383 1.385660 0.000000 31 C 3.716296 2.449673 1.429824 2.451324 3.716049 32 H 12.401273 13.648504 13.866455 12.872320 11.546846 33 H 9.502393 10.859583 11.429307 10.751739 9.380621 34 H 9.084241 10.368632 10.725796 9.876180 8.521651 35 H 11.456673 12.503394 12.398304 11.225354 10.054417 36 H 6.238577 7.313212 7.307791 6.226466 4.928006 37 H 2.884174 4.214119 5.254912 5.293731 4.305613 38 H 1.084904 2.131801 3.386964 3.880526 3.411725 39 H 2.150021 1.084831 2.159239 3.414717 3.879361 40 H 3.880749 3.414539 2.159872 1.085010 2.150000 41 H 3.400386 3.879106 3.396944 2.147467 1.084623 42 H 8.181292 9.338676 9.487547 8.515136 7.232916 43 H 7.635856 8.899424 9.307264 8.550223 7.228894 31 32 33 34 35 31 C 0.000000 32 H 15.223163 0.000000 33 H 12.850051 4.165245 0.000000 34 H 12.115853 4.938157 3.520077 0.000000 35 H 13.620924 5.500512 6.988004 4.269316 0.000000 36 H 8.625478 6.675756 5.406355 4.532158 5.892135 37 H 6.585932 10.656431 7.235281 7.093565 10.286854 38 H 4.579393 12.398206 9.215731 9.012810 11.743632 39 H 2.671502 14.531517 11.571063 11.197800 13.494098 40 H 2.673356 13.219502 11.392794 10.379583 11.330445 41 H 4.595726 10.804800 8.962801 7.942189 9.149552 42 H 10.811958 4.593913 3.831052 4.507550 6.114230 43 H 10.684624 5.155870 2.776249 4.418947 7.172208 36 37 38 39 40 36 H 0.000000 37 H 5.537982 0.000000 38 H 6.584832 2.225564 0.000000 39 H 8.310922 4.662153 2.456529 0.000000 40 H 6.559943 6.317885 4.965467 4.308439 0.000000 41 H 4.131491 4.788137 4.305347 4.963924 2.482738 42 H 2.687964 6.987119 8.316290 10.248213 8.889827 43 H 3.386189 5.982734 7.545321 9.692547 9.121172 41 42 43 41 H 0.000000 42 H 6.544802 0.000000 43 H 6.769789 1.784399 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402749 0.0577861 0.0549293 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1612135941 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1164340461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.001021 -0.000433 0.000081 Rot= 1.000000 0.000006 -0.000003 -0.000038 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2823. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2521 346. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2823. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2793 91. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59122548 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004778 -0.000014822 -0.000012771 2 9 -0.000001524 0.000003861 0.000001870 3 9 0.000020714 0.000021248 0.000015629 4 8 -0.000001878 -0.000009671 -0.000004646 5 1 0.000007868 0.000000065 0.000006568 6 7 -0.000027428 -0.000006630 0.000013236 7 7 -0.000025813 0.000015225 0.000007643 8 7 -0.000014284 0.000005679 -0.000008198 9 7 -0.000006249 -0.000008288 -0.000006797 10 7 -0.000007003 -0.000000269 0.000003042 11 6 0.000034542 -0.000013476 0.000016881 12 6 0.000020850 -0.000004645 -0.000022084 13 6 0.000007062 -0.000003295 -0.000004824 14 6 0.000041988 -0.000005004 -0.000010874 15 6 -0.000006298 0.000016003 0.000010790 16 6 -0.000009779 0.000001633 -0.000008581 17 6 0.000001917 -0.000016225 0.000000884 18 6 0.000000993 0.000016923 0.000001828 19 6 0.000014180 -0.000005366 0.000005614 20 6 -0.000039078 -0.000016117 -0.000029045 21 6 -0.000013959 0.000018786 0.000014241 22 6 -0.000008427 0.000015169 0.000010528 23 6 0.000000366 0.000007695 0.000014513 24 6 0.000002327 -0.000004105 -0.000014912 25 6 0.000001827 -0.000008374 0.000004005 26 6 -0.000003853 0.000002678 0.000001301 27 6 0.000001231 -0.000007726 -0.000003040 28 6 -0.000009064 0.000006007 0.000011766 29 6 0.000000770 -0.000002886 -0.000007352 30 6 0.000002776 0.000007929 0.000006968 31 6 0.000014857 -0.000002849 -0.000008884 32 1 -0.000001507 0.000001454 0.000003910 33 1 -0.000003136 0.000000408 -0.000002594 34 1 0.000003084 0.000004047 -0.000001046 35 1 0.000002309 -0.000003288 0.000000985 36 1 0.000002805 -0.000004370 -0.000004526 37 1 0.000000220 0.000000934 -0.000001076 38 1 -0.000002944 0.000000497 0.000001093 39 1 -0.000000815 0.000000751 -0.000000624 40 1 0.000000483 -0.000000674 0.000000693 41 1 0.000000841 -0.000002114 -0.000000524 42 1 -0.000001299 -0.000004637 -0.000002250 43 1 -0.000004452 -0.000002163 0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041988 RMS 0.000011017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032181 RMS 0.000006278 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= -6.57D-08 DEPred=-6.75D-08 R= 9.74D-01 Trust test= 9.74D-01 RLast= 5.21D-03 DXMaxT set to 3.84D-01 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00148 0.00502 0.00749 0.01046 0.01234 Eigenvalues --- 0.01313 0.01516 0.01563 0.01689 0.01793 Eigenvalues --- 0.01813 0.01843 0.01961 0.02021 0.02061 Eigenvalues --- 0.02065 0.02093 0.02123 0.02131 0.02143 Eigenvalues --- 0.02166 0.02166 0.02182 0.02197 0.02200 Eigenvalues --- 0.02225 0.02295 0.02317 0.02376 0.02415 Eigenvalues --- 0.02458 0.02503 0.02547 0.03494 0.05163 Eigenvalues --- 0.05515 0.05543 0.06195 0.06608 0.07714 Eigenvalues --- 0.07876 0.08454 0.09208 0.11958 0.12881 Eigenvalues --- 0.15761 0.15828 0.15914 0.16000 0.16000 Eigenvalues --- 0.16004 0.16007 0.16011 0.16060 0.16094 Eigenvalues --- 0.16250 0.17124 0.20315 0.22037 0.22491 Eigenvalues --- 0.22936 0.23095 0.23372 0.23653 0.23731 Eigenvalues --- 0.23976 0.24050 0.24891 0.24934 0.24992 Eigenvalues --- 0.25064 0.25100 0.25618 0.25895 0.26702 Eigenvalues --- 0.27286 0.28882 0.31270 0.33299 0.34259 Eigenvalues --- 0.34400 0.34902 0.34942 0.35239 0.35284 Eigenvalues --- 0.35306 0.35375 0.35389 0.35545 0.35730 Eigenvalues --- 0.35840 0.35905 0.36257 0.36584 0.39057 Eigenvalues --- 0.40596 0.41114 0.41573 0.42221 0.42365 Eigenvalues --- 0.43206 0.44141 0.44469 0.45360 0.45652 Eigenvalues --- 0.46417 0.46584 0.46704 0.47250 0.48225 Eigenvalues --- 0.48871 0.49858 0.51508 0.52229 0.53496 Eigenvalues --- 0.53895 0.54440 0.55665 0.56548 0.57559 Eigenvalues --- 0.59960 0.67434 1.26415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.57197255D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35448 -0.27903 -0.07545 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051999 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35890 0.00001 -0.00003 0.00003 -0.00000 3.35890 R2 3.18196 0.00001 0.00001 0.00003 0.00004 3.18199 R3 2.55222 -0.00000 0.00001 -0.00001 0.00001 2.55223 R4 2.60021 0.00003 -0.00002 0.00004 0.00002 2.60024 R5 1.82761 -0.00001 0.00002 -0.00001 0.00001 1.82762 R6 2.66595 0.00001 -0.00005 0.00001 -0.00005 2.66590 R7 2.56889 0.00000 -0.00001 -0.00000 -0.00001 2.56889 R8 2.49561 -0.00003 -0.00000 -0.00003 -0.00003 2.49558 R9 2.55403 -0.00001 -0.00000 -0.00001 -0.00002 2.55401 R10 2.49498 -0.00000 0.00000 0.00000 0.00000 2.49499 R11 2.54393 0.00001 0.00001 0.00001 0.00002 2.54395 R12 2.71907 -0.00001 -0.00001 -0.00002 -0.00003 2.71904 R13 2.53786 -0.00001 0.00001 -0.00002 -0.00002 2.53784 R14 2.52640 -0.00000 -0.00001 -0.00001 -0.00001 2.52639 R15 2.19762 0.00000 -0.00000 0.00000 -0.00000 2.19762 R16 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 0.00000 2.04018 R18 2.92935 -0.00002 0.00006 -0.00007 -0.00001 2.92933 R19 2.05536 -0.00000 0.00000 -0.00001 -0.00000 2.05536 R20 2.06438 -0.00000 0.00000 -0.00000 0.00000 2.06438 R21 2.94820 0.00002 0.00002 0.00006 0.00009 2.94828 R22 2.79021 0.00002 0.00001 0.00002 0.00003 2.79024 R23 2.64003 0.00001 -0.00000 0.00002 0.00002 2.64006 R24 2.63682 0.00000 -0.00002 -0.00001 -0.00004 2.63679 R25 2.62396 -0.00001 0.00000 -0.00001 -0.00001 2.62395 R26 2.04768 -0.00000 -0.00001 -0.00001 -0.00001 2.04766 R27 2.64138 0.00001 -0.00002 0.00002 -0.00000 2.64138 R28 2.61813 -0.00000 -0.00000 -0.00001 -0.00001 2.61812 R29 2.06109 -0.00000 -0.00000 -0.00001 -0.00001 2.06109 R30 2.58866 -0.00001 0.00002 -0.00001 0.00000 2.58866 R31 2.60959 0.00000 0.00000 0.00001 0.00001 2.60960 R32 2.04985 -0.00000 -0.00000 -0.00000 -0.00001 2.04984 R33 2.65725 -0.00001 0.00001 -0.00002 -0.00001 2.65724 R34 2.04536 -0.00000 -0.00000 -0.00000 -0.00001 2.04535 R35 2.77619 0.00001 0.00000 0.00001 0.00002 2.77621 R36 2.64929 0.00000 0.00001 -0.00000 0.00000 2.64930 R37 2.65106 0.00000 0.00000 0.00001 0.00001 2.65106 R38 2.62069 -0.00000 -0.00001 -0.00000 -0.00001 2.62068 R39 2.05017 -0.00000 0.00000 -0.00000 0.00000 2.05017 R40 2.64900 0.00000 -0.00000 0.00001 0.00001 2.64900 R41 2.05003 -0.00000 0.00000 -0.00000 0.00000 2.05004 R42 2.65070 0.00000 -0.00000 0.00000 -0.00000 2.65070 R43 2.70198 -0.00001 0.00001 -0.00001 -0.00001 2.70197 R44 2.61852 -0.00000 -0.00000 -0.00001 -0.00001 2.61851 R45 2.05037 -0.00000 0.00000 0.00000 0.00000 2.05038 R46 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 A1 1.55086 -0.00001 0.00001 -0.00002 -0.00000 1.55085 A2 1.90280 0.00000 -0.00003 0.00003 -0.00000 1.90280 A3 1.78724 -0.00001 0.00000 -0.00000 0.00000 1.78724 A4 1.78478 -0.00002 0.00000 -0.00003 -0.00003 1.78475 A5 1.91693 0.00001 -0.00000 0.00002 0.00002 1.91695 A6 2.11056 -0.00001 0.00001 -0.00003 -0.00002 2.11054 A7 2.24786 0.00000 -0.00001 0.00002 0.00001 2.24787 A8 1.95514 0.00000 0.00001 -0.00001 0.00000 1.95515 A9 2.01091 0.00001 -0.00000 0.00002 0.00002 2.01093 A10 2.15095 -0.00000 0.00000 0.00001 0.00001 2.15096 A11 2.12128 -0.00001 -0.00000 -0.00002 -0.00002 2.12126 A12 1.92481 0.00000 -0.00000 -0.00001 -0.00001 1.92480 A13 2.21986 -0.00000 -0.00002 -0.00000 -0.00002 2.21984 A14 2.13852 0.00000 0.00002 0.00001 0.00003 2.13855 A15 1.92938 -0.00001 0.00002 -0.00004 -0.00002 1.92936 A16 1.88103 0.00000 0.00002 0.00000 0.00002 1.88105 A17 1.91699 0.00001 -0.00002 0.00002 -0.00000 1.91699 A18 1.92892 0.00000 -0.00005 0.00002 -0.00002 1.92890 A19 1.89011 -0.00000 0.00001 -0.00002 -0.00001 1.89010 A20 1.91760 0.00000 0.00001 0.00003 0.00004 1.91764 A21 1.82811 -0.00001 0.00001 -0.00003 -0.00002 1.82809 A22 1.95610 0.00001 -0.00005 0.00006 0.00001 1.95611 A23 1.95930 -0.00000 0.00003 0.00002 0.00005 1.95935 A24 1.90602 0.00001 -0.00007 0.00004 -0.00003 1.90599 A25 1.93818 0.00002 -0.00011 0.00012 0.00001 1.93819 A26 1.87640 -0.00001 0.00018 -0.00020 -0.00002 1.87638 A27 2.08503 -0.00001 -0.00007 0.00003 -0.00004 2.08499 A28 2.12785 0.00001 0.00003 -0.00003 0.00000 2.12785 A29 2.06562 -0.00001 0.00004 -0.00001 0.00003 2.06565 A30 2.07204 0.00000 -0.00003 0.00000 -0.00003 2.07201 A31 2.13391 -0.00000 -0.00003 0.00001 -0.00003 2.13389 A32 2.07561 -0.00000 0.00006 -0.00001 0.00005 2.07565 A33 2.06522 0.00000 0.00000 0.00001 0.00002 2.06523 A34 2.09052 -0.00000 -0.00003 -0.00001 -0.00004 2.09048 A35 2.12667 -0.00000 0.00002 -0.00000 0.00002 2.12669 A36 2.07796 -0.00000 -0.00001 0.00000 -0.00001 2.07795 A37 2.06166 -0.00000 0.00003 -0.00001 0.00002 2.06167 A38 2.14276 0.00000 -0.00001 0.00001 0.00000 2.14276 A39 2.07544 0.00000 0.00002 -0.00001 0.00002 2.07546 A40 2.04771 0.00001 0.00003 -0.00002 0.00001 2.04773 A41 2.08945 -0.00001 0.00000 -0.00001 -0.00001 2.08944 A42 2.14494 0.00001 -0.00003 0.00002 -0.00001 2.14493 A43 2.22100 -0.00002 -0.00002 -0.00003 -0.00006 2.22094 A44 2.04759 0.00000 0.00003 -0.00002 0.00001 2.04760 A45 2.01456 0.00001 -0.00000 0.00005 0.00005 2.01461 A46 1.96843 0.00000 -0.00001 0.00001 0.00000 1.96843 A47 2.19507 -0.00001 -0.00000 -0.00003 -0.00003 2.19503 A48 2.11820 0.00001 0.00001 0.00002 0.00003 2.11823 A49 1.95186 -0.00000 -0.00001 -0.00000 -0.00002 1.95185 A50 2.10178 -0.00000 -0.00001 0.00000 -0.00001 2.10177 A51 2.22943 0.00000 0.00003 0.00000 0.00003 2.22946 A52 1.99840 0.00000 -0.00000 0.00002 0.00001 1.99842 A53 2.09959 -0.00000 -0.00001 -0.00001 -0.00001 2.09957 A54 2.18511 -0.00000 0.00001 -0.00001 -0.00000 2.18511 A55 2.12069 0.00001 0.00001 0.00002 0.00003 2.12072 A56 2.07901 -0.00000 0.00000 -0.00001 -0.00001 2.07900 A57 2.08348 -0.00000 -0.00001 -0.00001 -0.00002 2.08347 A58 2.10351 0.00000 0.00001 0.00000 0.00001 2.10353 A59 2.10818 0.00000 0.00001 0.00000 0.00001 2.10818 A60 2.07143 -0.00000 -0.00001 -0.00001 -0.00002 2.07141 A61 2.08755 0.00000 0.00000 0.00000 0.00001 2.08756 A62 2.10133 0.00000 0.00000 0.00000 0.00001 2.10133 A63 2.09429 -0.00000 -0.00001 -0.00001 -0.00001 2.09428 A64 2.10054 -0.00000 -0.00001 -0.00001 -0.00002 2.10052 A65 2.09070 0.00000 0.00000 0.00000 0.00001 2.09071 A66 2.09194 0.00000 0.00000 0.00001 0.00001 2.09195 A67 2.08666 0.00000 0.00001 0.00001 0.00001 2.08667 A68 2.09376 -0.00000 -0.00000 -0.00001 -0.00001 2.09375 A69 2.10277 -0.00000 -0.00000 0.00000 -0.00000 2.10276 A70 2.10461 0.00000 0.00000 0.00000 0.00001 2.10462 A71 2.07947 -0.00000 -0.00000 -0.00001 -0.00002 2.07945 A72 2.09910 0.00000 0.00000 0.00001 0.00001 2.09911 A73 3.14183 -0.00000 -0.00000 0.00000 0.00000 3.14183 A74 3.14166 -0.00001 -0.00002 -0.00005 -0.00008 3.14159 D1 -0.00832 0.00000 -0.00002 0.00004 0.00002 -0.00829 D2 3.07498 0.00000 -0.00006 0.00001 -0.00005 3.07493 D3 0.00134 -0.00000 0.00002 -0.00003 -0.00002 0.00132 D4 3.12793 0.00000 0.00008 0.00001 0.00009 3.12802 D5 -2.88347 -0.00000 -0.00061 -0.00018 -0.00079 -2.88426 D6 -0.81906 0.00000 -0.00071 -0.00012 -0.00083 -0.81989 D7 1.29487 -0.00001 -0.00050 -0.00031 -0.00081 1.29406 D8 0.00357 -0.00002 0.00007 -0.00029 -0.00022 0.00334 D9 3.13560 0.00000 -0.00000 -0.00000 -0.00000 3.13559 D10 -0.01089 0.00001 -0.00005 0.00021 0.00016 -0.01074 D11 3.13051 0.00000 -0.00002 0.00005 0.00003 3.13054 D12 -0.01162 -0.00001 0.00003 -0.00011 -0.00008 -0.01170 D13 -3.03027 -0.00001 0.00005 -0.00025 -0.00020 -3.03047 D14 0.00497 0.00002 -0.00006 0.00025 0.00019 0.00516 D15 -3.12724 -0.00000 0.00001 -0.00004 -0.00002 -3.12726 D16 0.01493 -0.00000 0.00001 -0.00007 -0.00005 0.01488 D17 -3.12649 0.00000 -0.00001 0.00008 0.00007 -3.12642 D18 3.02113 -0.00000 -0.00001 0.00009 0.00008 3.02121 D19 -0.12028 0.00001 -0.00004 0.00024 0.00020 -0.12009 D20 1.75515 0.00000 -0.00009 0.00008 -0.00001 1.75515 D21 -0.35461 0.00000 -0.00006 0.00008 0.00002 -0.35459 D22 -2.44334 -0.00000 -0.00008 0.00004 -0.00004 -2.44338 D23 -1.23788 -0.00000 -0.00006 -0.00009 -0.00015 -1.23803 D24 2.93555 0.00000 -0.00003 -0.00009 -0.00013 2.93542 D25 0.84682 -0.00000 -0.00005 -0.00014 -0.00019 0.84663 D26 0.01322 0.00000 0.00002 -0.00004 -0.00002 0.01320 D27 -3.07297 0.00000 0.00005 -0.00001 0.00005 -3.07293 D28 -0.01241 -0.00000 -0.00000 0.00001 0.00001 -0.01240 D29 -3.14083 -0.00000 -0.00006 0.00001 -0.00005 -3.14088 D30 1.20740 0.00000 -0.00009 0.00002 -0.00007 1.20733 D31 -0.89071 -0.00000 -0.00000 -0.00005 -0.00006 -0.89077 D32 -2.95699 0.00000 -0.00011 0.00010 -0.00001 -2.95700 D33 -2.99476 0.00000 -0.00009 0.00001 -0.00008 -2.99484 D34 1.19031 -0.00000 0.00000 -0.00006 -0.00006 1.19025 D35 -0.87597 0.00000 -0.00011 0.00009 -0.00002 -0.87599 D36 -0.89344 0.00000 -0.00009 0.00004 -0.00005 -0.89349 D37 -2.99155 -0.00000 -0.00000 -0.00003 -0.00003 -2.99159 D38 1.22535 0.00000 -0.00011 0.00012 0.00001 1.22536 D39 -0.08574 0.00000 -0.00016 0.00021 0.00005 -0.08569 D40 -3.12173 0.00000 -0.00014 0.00029 0.00015 -3.12158 D41 1.93187 -0.00001 -0.00022 0.00023 0.00001 1.93188 D42 -1.10413 -0.00000 -0.00020 0.00031 0.00011 -1.10401 D43 -2.24681 0.00001 -0.00029 0.00028 -0.00001 -2.24681 D44 1.00038 0.00001 -0.00026 0.00036 0.00010 1.00048 D45 0.14672 -0.00000 0.00047 -0.00030 0.00017 0.14689 D46 -3.00438 -0.00000 0.00032 -0.00013 0.00019 -3.00419 D47 -1.89326 0.00000 0.00051 -0.00035 0.00016 -1.89310 D48 1.23883 0.00000 0.00036 -0.00019 0.00017 1.23900 D49 2.30584 -0.00001 0.00055 -0.00035 0.00020 2.30604 D50 -0.84526 -0.00000 0.00040 -0.00018 0.00022 -0.84504 D51 -3.06602 0.00000 0.00005 0.00007 0.00012 -3.06590 D52 0.01362 -0.00000 0.00005 -0.00001 0.00004 0.01366 D53 -0.02626 0.00000 0.00003 -0.00000 0.00003 -0.02624 D54 3.05338 -0.00000 0.00003 -0.00009 -0.00006 3.05332 D55 0.01752 0.00000 -0.00011 0.00000 -0.00011 0.01741 D56 3.10882 -0.00000 -0.00010 -0.00016 -0.00026 3.10856 D57 -3.01960 0.00000 -0.00008 0.00008 -0.00001 -3.01961 D58 0.07170 -0.00000 -0.00008 -0.00008 -0.00016 0.07154 D59 3.13619 0.00000 0.00001 0.00002 0.00003 3.13622 D60 -0.04795 0.00000 0.00005 0.00005 0.00010 -0.04786 D61 0.05445 0.00000 0.00002 0.00009 0.00011 0.05456 D62 -3.12970 0.00000 0.00006 0.00012 0.00018 -3.12952 D63 -3.10511 -0.00000 -0.00005 0.00003 -0.00003 -3.10514 D64 0.07852 -0.00000 -0.00009 0.00000 -0.00009 0.07843 D65 0.07964 -0.00000 -0.00009 -0.00000 -0.00010 0.07954 D66 -3.01991 -0.00000 -0.00013 -0.00003 -0.00016 -3.02007 D67 -0.03484 -0.00000 0.00005 -0.00008 -0.00003 -0.03487 D68 3.06266 -0.00000 0.00009 -0.00006 0.00003 3.06269 D69 3.04962 -0.00000 0.00004 -0.00004 0.00001 3.04963 D70 -0.04052 0.00000 0.00003 0.00013 0.00016 -0.04036 D71 0.06145 0.00000 -0.00015 0.00025 0.00011 0.06156 D72 3.14009 0.00000 -0.00019 0.00022 0.00003 3.14012 D73 -3.07079 0.00000 0.00001 0.00009 0.00009 -3.07069 D74 0.00785 0.00000 -0.00003 0.00005 0.00002 0.00787 D75 0.00597 0.00000 -0.00001 0.00002 0.00001 0.00597 D76 3.13365 0.00000 0.00004 0.00002 0.00006 3.13371 D77 -3.11927 -0.00000 -0.00008 -0.00002 -0.00011 -3.11938 D78 0.00841 -0.00000 -0.00003 -0.00002 -0.00005 0.00836 D79 -2.98400 -0.00001 -0.00068 -0.00033 -0.00100 -2.98500 D80 0.15461 -0.00001 -0.00068 -0.00031 -0.00099 0.15361 D81 0.17225 -0.00001 -0.00074 -0.00033 -0.00106 0.17119 D82 -2.97232 -0.00001 -0.00074 -0.00032 -0.00105 -2.97338 D83 -3.14027 -0.00000 -0.00002 0.00001 -0.00001 -3.14028 D84 0.01386 -0.00000 -0.00007 -0.00002 -0.00009 0.01377 D85 0.00432 -0.00000 -0.00002 -0.00000 -0.00002 0.00429 D86 -3.12474 -0.00000 -0.00007 -0.00003 -0.00009 -3.12484 D87 3.14033 0.00000 0.00002 -0.00001 0.00002 3.14035 D88 0.00106 -0.00000 0.00000 -0.00001 -0.00001 0.00105 D89 -0.00418 0.00000 0.00002 0.00000 0.00002 -0.00415 D90 3.13973 0.00000 -0.00000 -0.00000 -0.00000 3.13973 D91 -0.00153 -0.00000 0.00000 -0.00000 0.00000 -0.00152 D92 -3.13899 -0.00000 -0.00001 -0.00001 -0.00002 -3.13900 D93 3.12779 0.00000 0.00005 0.00002 0.00007 3.12786 D94 -0.00967 0.00000 0.00004 0.00002 0.00006 -0.00962 D95 -0.00145 0.00000 0.00001 0.00001 0.00002 -0.00143 D96 -3.14122 0.00000 0.00001 -0.00000 0.00001 -3.14121 D97 3.13603 0.00000 0.00002 0.00001 0.00003 3.13607 D98 -0.00374 0.00000 0.00003 0.00000 0.00003 -0.00371 D99 0.00159 -0.00000 -0.00001 -0.00000 -0.00002 0.00157 D100 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D101 3.14135 -0.00000 -0.00001 0.00000 -0.00001 3.14135 D102 -0.00200 -0.00000 -0.00000 0.00001 0.00001 -0.00200 D103 0.00125 0.00000 -0.00001 -0.00000 -0.00001 0.00125 D104 3.14050 0.00000 0.00002 0.00000 0.00002 3.14052 D105 -3.13857 -0.00000 -0.00002 -0.00001 -0.00002 -3.13859 D106 0.00068 -0.00000 0.00001 -0.00000 0.00000 0.00069 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002812 0.000006 NO RMS Displacement 0.000520 0.000004 NO Predicted change in Energy=-3.274479D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172198 5.337626 7.759539 2 9 0 -0.061470 7.412202 1.229069 3 9 0 2.949867 10.138493 4.859442 4 8 0 2.656552 5.910231 5.073997 5 1 0 1.707642 5.735363 5.008128 6 7 0 4.860964 6.184008 1.582269 7 7 0 4.828206 8.201994 2.605575 8 7 0 4.671409 7.207465 3.507213 9 7 0 1.849863 7.718906 8.777989 10 7 0 -0.031542 9.143605 16.000905 11 6 0 4.940970 7.536469 1.470884 12 6 0 4.682486 6.016372 2.879976 13 6 0 4.373637 7.498234 4.884560 14 6 0 2.862092 7.302788 5.167318 15 6 0 2.035092 8.090137 4.104181 16 6 0 1.299082 7.386772 3.147448 17 6 0 0.642552 8.100419 2.153611 18 6 0 0.652859 9.497726 2.119626 19 6 0 1.414984 10.187807 3.048295 20 6 0 2.102872 9.479768 3.998037 21 6 0 2.498029 7.834177 6.495939 22 6 0 2.161260 7.109744 7.622342 23 6 0 1.766490 5.494739 9.386202 24 6 0 1.637057 6.842693 9.765049 25 6 0 1.282605 7.313818 11.110664 26 6 0 1.235317 6.438366 12.204648 27 6 0 0.896680 6.904892 13.465960 28 6 0 0.601613 8.263435 13.645744 29 6 0 0.649264 9.148947 12.558947 30 6 0 0.988645 8.672005 11.303005 31 6 0 0.252468 8.748679 14.944599 32 1 0 5.094702 8.045715 0.529209 33 1 0 4.558615 5.081906 3.406286 34 1 0 1.269577 6.303906 3.121618 35 1 0 0.024298 9.998742 1.382418 36 1 0 2.498639 8.911985 6.618277 37 1 0 1.623401 4.616676 10.002661 38 1 0 1.473415 5.386691 12.085038 39 1 0 0.863049 6.226113 14.311530 40 1 0 0.419526 10.199222 12.705217 41 1 0 1.028061 9.346314 10.454383 42 1 0 4.667651 8.527418 5.077744 43 1 0 4.934320 6.823435 5.535459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206953 0.000000 3 F 5.662478 5.447974 0.000000 4 O 2.788299 4.942371 4.243850 0.000000 5 H 2.818559 4.496980 4.577421 0.967134 0.000000 6 N 6.790030 5.085624 5.479974 4.138424 4.677738 7 N 6.467018 5.140765 3.515409 4.007663 4.646982 8 N 5.274906 5.256614 3.658300 2.863088 3.633695 9 N 2.609910 7.793166 4.734915 4.200191 4.262220 10 N 9.341416 14.872989 11.576303 11.708026 11.639675 11 C 7.214444 5.009823 4.713529 4.565702 5.119618 12 C 5.529230 5.213344 4.890004 2.988211 3.668473 13 C 4.216642 5.748060 2.999787 2.346491 3.198517 14 C 3.325271 4.906015 2.853720 1.410734 1.953181 15 C 4.577856 3.622352 2.367065 2.465511 2.543483 16 C 5.121789 2.352004 3.637029 2.781095 2.521152 17 C 6.434227 1.350580 4.098654 4.169145 3.856964 18 C 7.171015 2.377555 3.632275 5.060951 4.859156 19 C 6.803929 3.632283 2.374564 4.893119 4.873484 20 C 5.595628 4.077547 1.375986 3.769065 3.898341 21 C 2.817023 5.871032 2.862194 2.397627 2.691341 22 C 1.777455 6.775392 4.174785 2.859756 2.988111 23 C 1.683839 8.576533 6.592146 4.422664 4.385077 24 C 2.563917 8.721942 6.053986 4.890278 4.884615 25 C 3.990833 9.973070 7.059484 6.348160 6.317684 26 C 4.674224 11.094744 8.401350 7.290063 7.246186 27 C 6.053636 12.284824 9.420398 8.632007 8.576735 28 C 6.758291 12.463470 9.285970 9.123332 9.067683 29 C 6.315046 11.484230 8.096563 8.398985 8.353897 30 C 5.007497 10.206568 6.893219 7.014973 6.983287 31 C 8.182037 13.784066 10.531758 10.548232 10.484802 32 H 8.255449 5.241874 5.266019 5.582110 6.072117 33 H 4.971036 5.613888 5.501710 2.661809 3.334809 34 H 4.822731 2.565492 4.532931 2.427028 2.018430 35 H 8.185790 2.592501 4.546228 6.105116 5.844298 36 H 3.766309 6.151997 2.191216 3.379388 3.648176 37 H 2.419202 9.361072 7.661767 5.199270 5.118976 38 H 4.381854 11.149467 8.773185 7.129418 7.089365 39 H 6.740316 13.168611 10.440474 9.415331 9.354543 40 H 7.153090 11.819510 8.243937 9.035223 8.990577 41 H 4.963951 9.488639 5.968605 6.588414 6.569817 42 H 4.857374 6.198434 2.365165 3.300636 4.069652 43 H 3.844929 6.621899 3.922329 2.497021 3.445784 6 7 8 9 10 6 N 0.000000 7 N 2.262852 0.000000 8 N 2.188334 1.351526 0.000000 9 N 7.949908 6.870414 6.000314 0.000000 10 N 15.511058 14.280709 13.489208 7.598683 0.000000 11 C 1.359396 1.320289 2.080274 7.936120 15.441188 12 C 1.320606 2.207594 1.346198 6.760838 14.288472 13 C 3.587451 2.428102 1.438853 4.645097 12.070045 14 C 4.254379 3.352119 2.457369 3.772891 11.363465 15 C 4.240156 3.171721 2.843527 4.692185 12.120760 16 C 4.072276 3.662366 3.396199 5.667156 13.041027 17 C 4.668411 4.211209 4.342958 6.744296 13.902885 18 C 5.383088 4.398704 4.829021 6.995057 13.902652 19 C 5.482191 3.973605 4.438169 6.254117 13.074896 20 C 4.930015 3.316489 3.464340 5.100254 12.195802 21 C 5.696550 4.549719 3.748178 2.375112 9.922586 22 C 6.680410 5.785633 4.821274 1.342969 8.896365 23 C 8.423315 7.917085 6.777499 2.307335 7.765401 24 C 8.819600 7.955450 6.964256 1.336908 6.853053 25 C 10.240676 9.257249 8.325129 2.434595 5.384196 26 C 11.226975 10.400069 9.383157 3.709373 4.830613 27 C 12.548201 11.622707 10.654425 4.852654 3.507047 28 C 12.961232 11.821725 10.975797 5.054669 2.592753 29 C 12.125046 10.836507 10.093606 4.216883 3.508647 30 C 10.755357 9.518845 8.745399 2.832984 4.830472 31 C 14.365502 13.171475 12.357839 6.452843 1.162932 32 H 2.151632 2.099223 3.122554 8.870070 16.335762 33 H 2.152460 3.232455 2.130941 6.568584 14.006833 34 H 3.909224 4.066064 3.540842 5.859478 13.252654 35 H 6.163237 5.272756 5.822510 7.951403 14.643584 36 H 6.195468 4.693905 4.159932 2.551216 9.720554 37 H 9.156492 8.822820 7.628459 3.342893 7.694859 38 H 11.064329 10.442258 9.333888 4.064175 5.631458 39 H 13.342384 12.516227 11.497823 5.815695 3.487985 40 H 12.632035 11.199471 10.565624 4.860140 3.489893 41 H 10.168862 8.795132 8.130919 2.476715 5.650465 42 H 4.212753 2.498659 2.051550 4.720745 11.907038 43 H 4.005242 3.239738 2.080957 4.563961 11.813913 11 12 13 14 15 11 C 0.000000 12 C 2.088791 0.000000 13 C 3.460709 2.511903 0.000000 14 C 4.247348 3.193843 1.550136 0.000000 15 C 3.960420 3.578809 2.535377 1.560163 0.000000 16 C 4.012060 3.660186 3.533111 2.555372 1.397057 17 C 4.388685 4.603469 4.662800 3.826879 2.396663 18 C 4.759758 5.379206 5.048468 4.357395 2.798274 19 C 4.685125 5.301488 4.399921 3.861051 2.428919 20 C 4.268222 4.460895 3.141461 2.585126 1.395327 21 C 5.595335 4.599072 2.495458 1.476534 2.449559 22 C 6.763824 5.481065 3.541326 2.560385 3.654387 23 C 8.769164 7.148854 5.574585 4.718937 5.891348 24 C 8.954906 7.573749 5.633629 4.780327 5.810334 25 C 10.313029 8.999266 6.953622 6.149655 7.089409 26 C 11.408391 9.950406 8.034679 7.274451 8.305755 27 C 12.674266 11.277626 9.278023 8.537483 9.504930 28 C 12.945490 11.730498 9.569329 8.827022 9.650198 29 C 11.998498 10.943600 8.688615 7.933542 8.632767 30 C 10.657435 9.573101 7.350670 6.559818 7.297718 31 C 14.317559 13.139471 10.943128 10.222327 11.005730 32 H 1.081534 3.132771 4.448454 5.200821 4.705699 33 H 3.149104 1.079617 2.838688 3.303292 3.988067 34 H 4.209901 3.433514 3.764249 2.778265 2.177628 35 H 5.499481 6.308777 6.118357 5.444880 3.885107 36 H 5.861116 5.208518 2.918919 2.197020 2.685329 37 H 9.608469 7.877169 6.485533 5.668341 6.857586 38 H 11.371268 9.768716 8.044675 7.311272 8.445009 39 H 13.536198 12.054564 10.139541 9.421890 10.442138 40 H 12.399353 11.498019 9.170225 8.436551 9.002007 41 H 9.964419 9.045164 6.755088 5.957577 6.551119 42 H 3.750483 3.337028 1.087651 2.183526 2.840671 43 H 4.126649 2.786819 1.092423 2.158572 3.472551 16 17 18 19 20 16 C 0.000000 17 C 1.388537 0.000000 18 C 2.435190 1.397759 0.000000 19 C 2.805184 2.398812 1.385450 0.000000 20 C 2.397960 2.727095 2.373034 1.369861 0.000000 21 C 3.584695 4.729640 5.032313 4.312634 3.017223 22 C 4.565607 5.761503 6.185274 5.563569 4.330821 23 C 6.536078 7.769374 8.370616 7.894144 6.710137 24 C 6.648526 7.778489 8.152935 7.506922 6.358426 25 C 7.963567 9.014278 9.273877 8.560323 7.480216 26 C 9.106944 10.204760 10.554934 9.895928 8.794956 27 C 10.337593 11.378185 11.641372 10.934985 9.885669 28 C 10.557899 11.493362 11.592131 10.801421 9.839283 29 C 9.597074 10.458034 10.445146 9.597815 8.689741 30 C 8.262040 9.173761 9.226539 8.403550 7.433474 31 C 11.921534 12.813344 12.853067 12.039293 11.125903 32 H 4.657908 4.739547 4.936368 4.947189 4.800033 33 H 4.000495 5.100604 6.034062 6.006730 5.071690 34 H 1.083576 2.134867 3.403648 3.887314 3.398322 35 H 3.400410 2.140236 1.090679 2.178279 3.381016 36 H 3.976414 4.902748 4.897741 3.942944 2.710105 37 H 7.400849 8.643270 9.322492 8.913144 7.741774 38 H 9.160308 10.328983 10.811261 10.233125 9.085653 39 H 11.232720 12.303521 12.624982 11.952410 10.885384 40 H 10.001722 10.760628 10.611375 9.708100 8.897542 41 H 7.569977 8.402600 8.344572 7.463776 6.546559 42 H 4.046526 4.993426 5.080406 4.177966 2.941230 43 H 4.385761 5.611314 6.095134 5.467239 4.175748 21 22 23 24 25 21 C 0.000000 22 C 1.380941 0.000000 23 C 3.789688 2.423900 0.000000 24 C 3.522980 2.222003 1.406150 0.000000 25 C 4.800386 3.603064 2.552834 1.469107 0.000000 26 C 6.010997 4.722886 3.019307 2.505299 1.401947 27 C 7.211732 5.982391 4.403354 3.774754 2.421483 28 C 7.409478 6.328102 5.212131 4.260334 2.791443 29 C 6.473531 5.551085 4.966663 3.755051 2.422054 30 C 5.107648 4.166889 3.791332 2.476314 1.402882 31 C 8.789693 7.742419 6.616356 5.690133 4.221264 32 H 6.510708 7.732635 9.799530 9.934953 11.270977 33 H 4.622442 5.256859 6.612548 7.215936 8.664359 34 H 3.903443 4.658432 6.336141 6.675365 8.052636 35 H 6.078881 7.200664 9.347825 9.101107 10.170099 36 H 1.084729 2.090464 4.458141 3.863478 4.920814 37 H 4.838841 3.488639 1.082354 2.238704 2.935709 38 H 6.186925 4.832981 2.716852 2.743915 2.167864 39 H 8.145090 6.871055 5.060630 4.652929 3.406564 40 H 6.961950 6.197914 5.912896 4.625285 3.407794 41 H 4.485158 3.782439 4.064593 2.667242 2.150939 42 H 2.683118 3.842756 6.014706 5.830406 7.023353 43 H 2.807069 3.482372 5.160310 5.362998 6.682694 26 27 28 29 30 26 C 0.000000 27 C 1.386805 0.000000 28 C 2.410231 1.401793 0.000000 29 C 2.795754 2.433037 1.402687 0.000000 30 C 2.421353 2.794552 2.409388 1.385656 0.000000 31 C 3.716298 2.449680 1.429821 2.451326 3.716052 32 H 12.401383 13.648603 13.866461 12.872203 11.546714 33 H 9.502393 10.859562 11.429195 10.751514 9.380387 34 H 9.084090 10.368493 10.725817 9.876347 8.521849 35 H 11.457029 12.503797 12.398942 11.226198 10.055259 36 H 6.238775 7.313375 7.307846 6.226387 4.927915 37 H 2.884079 4.214083 5.254993 5.293867 4.305752 38 H 1.084905 2.131785 3.386960 3.880514 3.411725 39 H 2.150020 1.084833 2.159236 3.414705 3.879354 40 H 3.880738 3.414530 2.159865 1.085012 2.149997 41 H 3.400375 3.879097 3.396950 2.147470 1.084622 42 H 8.181554 9.338896 9.487517 8.514818 7.232556 43 H 7.636032 8.899552 9.307130 8.549801 7.228426 31 32 33 34 35 31 C 0.000000 32 H 15.223168 0.000000 33 H 12.849934 4.165227 0.000000 34 H 12.115870 4.938224 3.520240 0.000000 35 H 13.621581 5.500116 6.987944 4.269351 0.000000 36 H 8.625520 6.675830 5.406468 4.532030 5.892167 37 H 6.586020 10.656196 7.234921 7.093707 10.287485 38 H 4.579385 12.398439 9.215861 9.012532 11.743808 39 H 2.671502 14.531696 11.571118 11.197564 13.494376 40 H 2.673353 13.219305 11.392502 10.379858 11.331469 41 H 4.595732 10.804545 8.962459 7.942545 9.150615 42 H 10.811921 4.593863 3.831085 4.507476 6.113997 43 H 10.684485 5.155795 2.776230 4.418922 7.172074 36 37 38 39 40 36 H 0.000000 37 H 5.538029 0.000000 38 H 6.585154 2.225244 0.000000 39 H 8.311149 4.662057 2.456511 0.000000 40 H 6.559766 6.318065 4.965457 4.308428 0.000000 41 H 4.131217 4.788315 4.305345 4.963916 2.482745 42 H 2.688075 6.986857 8.316819 10.248600 8.889311 43 H 3.386307 5.982296 7.545799 9.692856 9.120567 41 42 43 41 H 0.000000 42 H 6.544117 0.000000 43 H 6.769017 1.784425 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402819 0.0577851 0.0549284 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1622282200 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1174484521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.000791 -0.000378 0.000159 Rot= 1.000000 0.000006 -0.000003 -0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 2683 1740. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3181 1053. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59122553 A.U. after 7 cycles NFock= 7 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 -0.000000631 -0.000017086 0.000002316 2 9 0.000000211 0.000000902 0.000002967 3 9 0.000013226 0.000017107 0.000014086 4 8 -0.000013443 -0.000019512 -0.000002030 5 1 0.000011229 0.000000246 -0.000004093 6 7 0.000001460 -0.000005022 0.000002772 7 7 -0.000000961 0.000000469 0.000002431 8 7 -0.000009676 -0.000001205 -0.000002031 9 7 -0.000004102 -0.000004139 -0.000014391 10 7 -0.000004696 0.000000966 0.000005686 11 6 0.000002873 -0.000000707 0.000001620 12 6 0.000003227 0.000001766 -0.000010954 13 6 -0.000000982 -0.000004772 0.000001666 14 6 0.000033035 0.000024415 -0.000007064 15 6 -0.000003536 -0.000010219 0.000013950 16 6 -0.000002373 0.000012406 -0.000001223 17 6 -0.000000329 -0.000017712 -0.000008851 18 6 0.000003272 0.000017930 0.000004664 19 6 0.000011932 -0.000004936 0.000012806 20 6 -0.000028356 -0.000001905 -0.000032549 21 6 -0.000011978 0.000006192 0.000004810 22 6 -0.000003677 0.000018998 0.000007919 23 6 0.000005636 0.000008701 0.000000512 24 6 -0.000002900 -0.000008860 0.000002344 25 6 0.000001060 -0.000004079 0.000003811 26 6 -0.000001980 -0.000001599 -0.000003506 27 6 -0.000000258 -0.000004134 0.000003604 28 6 -0.000005222 0.000001904 0.000007679 29 6 -0.000000578 0.000003104 -0.000004103 30 6 0.000004013 0.000003307 0.000004067 31 6 0.000009806 -0.000004217 -0.000011113 32 1 -0.000000609 0.000000318 0.000001644 33 1 -0.000002087 0.000003408 0.000000473 34 1 -0.000000760 0.000000086 0.000002625 35 1 -0.000000729 -0.000003299 0.000000959 36 1 0.000002817 -0.000002302 -0.000002711 37 1 0.000000137 0.000000066 -0.000001039 38 1 -0.000003661 0.000001348 0.000002094 39 1 -0.000000523 0.000000282 -0.000001861 40 1 0.000000941 -0.000001608 -0.000000217 41 1 -0.000000040 -0.000001039 0.000000685 42 1 0.000002134 -0.000006165 -0.000001788 43 1 -0.000002921 0.000000596 0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033035 RMS 0.000008312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024608 RMS 0.000004663 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= -4.22D-08 DEPred=-3.27D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.68D-03 DXMaxT set to 3.84D-01 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00132 0.00505 0.00599 0.01030 0.01259 Eigenvalues --- 0.01398 0.01484 0.01566 0.01669 0.01793 Eigenvalues --- 0.01814 0.01843 0.01964 0.02021 0.02061 Eigenvalues --- 0.02062 0.02114 0.02123 0.02131 0.02164 Eigenvalues --- 0.02166 0.02178 0.02182 0.02198 0.02200 Eigenvalues --- 0.02242 0.02296 0.02347 0.02396 0.02453 Eigenvalues --- 0.02501 0.02522 0.02554 0.03490 0.05399 Eigenvalues --- 0.05520 0.05794 0.06227 0.06785 0.07517 Eigenvalues --- 0.07888 0.08453 0.09250 0.11976 0.12932 Eigenvalues --- 0.15683 0.15775 0.15944 0.16000 0.16002 Eigenvalues --- 0.16004 0.16008 0.16019 0.16065 0.16106 Eigenvalues --- 0.16287 0.16736 0.20003 0.22048 0.22563 Eigenvalues --- 0.22887 0.23046 0.23672 0.23772 0.23965 Eigenvalues --- 0.24003 0.24298 0.24850 0.24989 0.25053 Eigenvalues --- 0.25095 0.25132 0.25631 0.25895 0.26886 Eigenvalues --- 0.27088 0.28934 0.32426 0.33569 0.34358 Eigenvalues --- 0.34436 0.34906 0.35034 0.35245 0.35283 Eigenvalues --- 0.35306 0.35380 0.35415 0.35575 0.35730 Eigenvalues --- 0.35876 0.36018 0.36207 0.36944 0.38972 Eigenvalues --- 0.40606 0.41097 0.41583 0.42322 0.42613 Eigenvalues --- 0.43292 0.44470 0.45098 0.45404 0.45883 Eigenvalues --- 0.46439 0.46560 0.46979 0.47306 0.48190 Eigenvalues --- 0.48941 0.50045 0.51620 0.52182 0.53265 Eigenvalues --- 0.54016 0.54246 0.55769 0.56151 0.57995 Eigenvalues --- 0.60294 0.67627 1.26570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.21910867D-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: 2.02650 -0.92421 -0.10229 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077330 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35890 0.00001 -0.00001 0.00004 0.00003 3.35893 R2 3.18199 0.00000 0.00004 -0.00001 0.00003 3.18203 R3 2.55223 -0.00000 0.00001 -0.00001 -0.00000 2.55223 R4 2.60024 0.00002 0.00002 0.00003 0.00005 2.60028 R5 1.82762 -0.00001 0.00002 -0.00001 0.00001 1.82762 R6 2.66590 0.00002 -0.00006 0.00005 -0.00001 2.66589 R7 2.56889 0.00000 -0.00001 0.00000 -0.00001 2.56888 R8 2.49558 -0.00001 -0.00003 0.00000 -0.00003 2.49556 R9 2.55401 -0.00000 -0.00002 -0.00000 -0.00002 2.55400 R10 2.49499 0.00000 0.00000 0.00000 0.00001 2.49499 R11 2.54395 0.00000 0.00002 -0.00000 0.00002 2.54396 R12 2.71904 0.00000 -0.00003 0.00002 -0.00001 2.71902 R13 2.53784 -0.00001 -0.00002 -0.00001 -0.00003 2.53782 R14 2.52639 0.00001 -0.00001 0.00001 -0.00000 2.52639 R15 2.19762 0.00001 -0.00000 0.00000 0.00000 2.19762 R16 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00001 -0.00000 2.04018 R18 2.92933 -0.00001 -0.00000 -0.00001 -0.00001 2.92932 R19 2.05536 -0.00001 -0.00000 -0.00001 -0.00001 2.05535 R20 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R21 2.94828 0.00000 0.00009 -0.00003 0.00007 2.94835 R22 2.79024 0.00001 0.00004 0.00001 0.00004 2.79029 R23 2.64006 -0.00000 0.00002 -0.00001 0.00001 2.64007 R24 2.63679 0.00001 -0.00004 0.00002 -0.00002 2.63677 R25 2.62395 -0.00000 -0.00001 -0.00000 -0.00001 2.62394 R26 2.04766 0.00000 -0.00002 0.00001 -0.00001 2.04766 R27 2.64138 0.00001 -0.00001 0.00002 0.00002 2.64140 R28 2.61812 -0.00000 -0.00001 -0.00000 -0.00001 2.61811 R29 2.06109 -0.00000 -0.00001 0.00000 -0.00001 2.06108 R30 2.58866 -0.00002 0.00001 -0.00002 -0.00001 2.58865 R31 2.60960 0.00001 0.00001 0.00000 0.00002 2.60962 R32 2.04984 -0.00000 -0.00001 0.00000 -0.00001 2.04983 R33 2.65724 -0.00001 -0.00001 -0.00000 -0.00002 2.65722 R34 2.04535 -0.00000 -0.00001 -0.00000 -0.00001 2.04534 R35 2.77621 0.00001 0.00002 0.00001 0.00003 2.77624 R36 2.64930 0.00000 0.00000 0.00000 0.00001 2.64930 R37 2.65106 0.00000 0.00001 0.00001 0.00002 2.65108 R38 2.62068 0.00000 -0.00001 0.00000 -0.00001 2.62067 R39 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R40 2.64900 0.00000 0.00001 0.00000 0.00001 2.64901 R41 2.05004 -0.00000 0.00000 -0.00000 0.00000 2.05004 R42 2.65070 0.00000 -0.00000 0.00000 0.00000 2.65070 R43 2.70197 -0.00001 -0.00000 -0.00001 -0.00001 2.70196 R44 2.61851 -0.00000 -0.00001 -0.00000 -0.00001 2.61850 R45 2.05038 -0.00000 0.00000 -0.00000 0.00000 2.05038 R46 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 A1 1.55085 -0.00000 -0.00000 -0.00001 -0.00001 1.55084 A2 1.90280 0.00000 -0.00001 0.00003 0.00002 1.90282 A3 1.78724 -0.00000 0.00000 -0.00002 -0.00002 1.78723 A4 1.78475 -0.00000 -0.00003 0.00001 -0.00002 1.78473 A5 1.91695 -0.00000 0.00002 -0.00002 0.00000 1.91696 A6 2.11054 -0.00000 -0.00002 0.00000 -0.00002 2.11052 A7 2.24787 0.00000 0.00001 0.00003 0.00004 2.24791 A8 1.95515 0.00000 0.00001 0.00001 0.00002 1.95516 A9 2.01093 0.00000 0.00002 0.00000 0.00002 2.01095 A10 2.15096 -0.00000 0.00001 -0.00001 0.00000 2.15096 A11 2.12126 -0.00000 -0.00003 0.00000 -0.00003 2.12124 A12 1.92480 0.00000 -0.00001 0.00002 0.00001 1.92480 A13 2.21984 0.00000 -0.00003 0.00001 -0.00002 2.21982 A14 2.13855 -0.00000 0.00004 -0.00003 0.00001 2.13856 A15 1.92936 0.00000 -0.00001 0.00002 0.00000 1.92937 A16 1.88105 -0.00000 0.00002 -0.00001 0.00001 1.88106 A17 1.91699 0.00000 -0.00001 0.00000 -0.00000 1.91698 A18 1.92890 0.00000 -0.00004 0.00003 -0.00000 1.92889 A19 1.89010 -0.00000 -0.00001 -0.00002 -0.00003 1.89006 A20 1.91764 -0.00000 0.00005 -0.00002 0.00002 1.91767 A21 1.82809 -0.00001 -0.00002 -0.00002 -0.00003 1.82805 A22 1.95611 -0.00000 -0.00000 -0.00004 -0.00005 1.95606 A23 1.95935 0.00000 0.00006 0.00000 0.00007 1.95942 A24 1.90599 0.00001 -0.00005 0.00007 0.00003 1.90601 A25 1.93819 0.00001 -0.00001 0.00007 0.00006 1.93825 A26 1.87638 -0.00001 0.00001 -0.00008 -0.00006 1.87631 A27 2.08499 -0.00001 -0.00006 -0.00000 -0.00006 2.08494 A28 2.12785 0.00002 0.00001 0.00003 0.00004 2.12789 A29 2.06565 -0.00001 0.00004 -0.00002 0.00001 2.06566 A30 2.07201 0.00001 -0.00003 0.00002 -0.00001 2.07200 A31 2.13389 -0.00001 -0.00004 -0.00001 -0.00004 2.13384 A32 2.07565 -0.00000 0.00007 -0.00001 0.00005 2.07571 A33 2.06523 0.00000 0.00002 -0.00001 0.00001 2.06525 A34 2.09048 0.00000 -0.00004 0.00002 -0.00003 2.09045 A35 2.12669 -0.00001 0.00003 -0.00002 0.00001 2.12671 A36 2.07795 0.00000 -0.00002 0.00000 -0.00002 2.07793 A37 2.06167 -0.00000 0.00002 -0.00002 0.00000 2.06167 A38 2.14276 0.00000 -0.00000 0.00001 0.00001 2.14277 A39 2.07546 0.00000 0.00002 -0.00000 0.00002 2.07548 A40 2.04773 0.00001 0.00002 0.00000 0.00003 2.04776 A41 2.08944 -0.00001 -0.00001 -0.00001 -0.00002 2.08941 A42 2.14493 0.00000 -0.00002 0.00001 -0.00001 2.14492 A43 2.22094 0.00000 -0.00006 0.00004 -0.00002 2.22092 A44 2.04760 -0.00001 0.00001 -0.00003 -0.00002 2.04758 A45 2.01461 0.00000 0.00005 -0.00001 0.00004 2.01465 A46 1.96843 -0.00000 0.00000 -0.00001 -0.00001 1.96842 A47 2.19503 0.00000 -0.00003 0.00001 -0.00002 2.19501 A48 2.11823 0.00000 0.00003 -0.00001 0.00002 2.11825 A49 1.95185 0.00000 -0.00002 0.00002 -0.00000 1.95185 A50 2.10177 -0.00000 -0.00001 -0.00001 -0.00002 2.10174 A51 2.22946 -0.00000 0.00004 -0.00001 0.00003 2.22949 A52 1.99842 -0.00000 0.00002 -0.00002 0.00000 1.99842 A53 2.09957 0.00000 -0.00002 0.00000 -0.00001 2.09956 A54 2.18511 0.00000 0.00000 0.00001 0.00001 2.18512 A55 2.12072 0.00000 0.00003 0.00001 0.00004 2.12076 A56 2.07900 -0.00000 -0.00001 -0.00000 -0.00002 2.07898 A57 2.08347 -0.00000 -0.00002 -0.00000 -0.00002 2.08344 A58 2.10353 0.00000 0.00001 -0.00000 0.00001 2.10354 A59 2.10818 0.00000 0.00001 0.00001 0.00002 2.10821 A60 2.07141 -0.00000 -0.00002 -0.00001 -0.00003 2.07138 A61 2.08756 -0.00000 0.00001 0.00000 0.00001 2.08757 A62 2.10133 -0.00000 0.00001 -0.00001 0.00000 2.10133 A63 2.09428 0.00000 -0.00001 0.00001 -0.00001 2.09427 A64 2.10052 -0.00000 -0.00002 0.00000 -0.00002 2.10051 A65 2.09071 -0.00000 0.00001 -0.00000 0.00001 2.09072 A66 2.09195 0.00000 0.00001 -0.00000 0.00001 2.09196 A67 2.08667 -0.00000 0.00002 -0.00001 0.00001 2.08668 A68 2.09375 0.00000 -0.00001 0.00001 -0.00001 2.09374 A69 2.10276 -0.00000 -0.00000 0.00000 -0.00000 2.10276 A70 2.10462 0.00000 0.00001 0.00001 0.00001 2.10463 A71 2.07945 -0.00000 -0.00002 0.00000 -0.00002 2.07944 A72 2.09911 -0.00000 0.00001 -0.00001 0.00001 2.09912 A73 3.14183 -0.00000 0.00000 -0.00001 -0.00000 3.14183 A74 3.14159 -0.00001 -0.00009 -0.00005 -0.00015 3.14144 D1 -0.00829 -0.00000 0.00002 -0.00001 0.00001 -0.00829 D2 3.07493 -0.00000 -0.00006 0.00001 -0.00005 3.07488 D3 0.00132 0.00000 -0.00001 0.00000 -0.00001 0.00131 D4 3.12802 0.00000 0.00011 0.00002 0.00013 3.12815 D5 -2.88426 0.00000 -0.00095 0.00036 -0.00059 -2.88485 D6 -0.81989 0.00001 -0.00102 0.00042 -0.00060 -0.82049 D7 1.29406 -0.00001 -0.00096 0.00029 -0.00067 1.29339 D8 0.00334 -0.00000 -0.00020 0.00018 -0.00002 0.00332 D9 3.13559 0.00000 -0.00001 0.00003 0.00003 3.13562 D10 -0.01074 -0.00000 0.00014 -0.00014 0.00001 -0.01073 D11 3.13054 0.00000 0.00002 -0.00004 -0.00002 3.13052 D12 -0.01170 -0.00000 -0.00007 0.00005 -0.00002 -0.01172 D13 -3.03047 -0.00000 -0.00019 -0.00003 -0.00022 -3.03069 D14 0.00516 0.00000 0.00017 -0.00015 0.00002 0.00518 D15 -3.12726 -0.00000 -0.00002 -0.00000 -0.00002 -3.12729 D16 0.01488 0.00000 -0.00005 0.00006 0.00001 0.01488 D17 -3.12642 0.00000 0.00006 -0.00003 0.00003 -3.12639 D18 3.02121 0.00000 0.00008 0.00014 0.00023 3.02144 D19 -0.12009 0.00000 0.00020 0.00005 0.00025 -0.11983 D20 1.75515 0.00000 -0.00003 0.00010 0.00007 1.75522 D21 -0.35459 0.00000 0.00001 0.00006 0.00007 -0.35452 D22 -2.44338 0.00000 -0.00005 0.00009 0.00003 -2.44334 D23 -1.23803 0.00000 -0.00018 0.00001 -0.00017 -1.23820 D24 2.93542 -0.00000 -0.00014 -0.00004 -0.00018 2.93525 D25 0.84663 -0.00000 -0.00021 -0.00001 -0.00021 0.84642 D26 0.01320 0.00000 -0.00002 0.00001 -0.00000 0.01320 D27 -3.07293 0.00000 0.00006 -0.00001 0.00005 -3.07288 D28 -0.01240 -0.00000 0.00001 -0.00001 -0.00000 -0.01240 D29 -3.14088 -0.00000 -0.00006 -0.00002 -0.00008 -3.14096 D30 1.20733 -0.00000 -0.00009 0.00005 -0.00005 1.20728 D31 -0.89077 0.00000 -0.00006 0.00007 0.00001 -0.89075 D32 -2.95700 0.00000 -0.00004 0.00008 0.00004 -2.95696 D33 -2.99484 -0.00000 -0.00010 0.00007 -0.00003 -2.99487 D34 1.19025 -0.00000 -0.00006 0.00009 0.00003 1.19028 D35 -0.87599 0.00000 -0.00004 0.00010 0.00006 -0.87593 D36 -0.89349 -0.00000 -0.00007 0.00005 -0.00003 -0.89352 D37 -2.99159 -0.00000 -0.00003 0.00007 0.00004 -2.99155 D38 1.22536 0.00000 -0.00002 0.00008 0.00006 1.22542 D39 -0.08569 0.00000 0.00001 0.00009 0.00010 -0.08559 D40 -3.12158 0.00000 0.00012 -0.00000 0.00012 -3.12147 D41 1.93188 -0.00001 -0.00004 0.00009 0.00005 1.93193 D42 -1.10401 -0.00001 0.00007 -0.00000 0.00006 -1.10395 D43 -2.24681 0.00001 -0.00007 0.00016 0.00009 -2.24672 D44 1.00048 0.00001 0.00003 0.00007 0.00011 1.00059 D45 0.14689 -0.00000 0.00029 -0.00007 0.00022 0.14711 D46 -3.00419 0.00000 0.00027 -0.00004 0.00022 -3.00397 D47 -1.89310 0.00000 0.00028 -0.00010 0.00018 -1.89292 D48 1.23900 0.00001 0.00026 -0.00007 0.00019 1.23919 D49 2.30604 -0.00001 0.00033 -0.00018 0.00016 2.30620 D50 -0.84504 -0.00001 0.00031 -0.00015 0.00016 -0.84488 D51 -3.06590 -0.00000 0.00014 -0.00004 0.00010 -3.06580 D52 0.01366 0.00000 0.00005 -0.00000 0.00005 0.01371 D53 -0.02624 0.00000 0.00004 0.00005 0.00008 -0.02616 D54 3.05332 0.00000 -0.00005 0.00009 0.00003 3.05335 D55 0.01741 -0.00000 -0.00014 -0.00002 -0.00016 0.01725 D56 3.10856 0.00000 -0.00030 0.00012 -0.00017 3.10838 D57 -3.01961 -0.00000 -0.00003 -0.00011 -0.00014 -3.01975 D58 0.07154 -0.00000 -0.00019 0.00004 -0.00015 0.07139 D59 3.13622 0.00000 0.00003 0.00006 0.00009 3.13631 D60 -0.04786 -0.00000 0.00011 -0.00010 0.00001 -0.04784 D61 0.05456 0.00000 0.00012 0.00002 0.00014 0.05470 D62 -3.12952 -0.00000 0.00020 -0.00014 0.00007 -3.12945 D63 -3.10514 -0.00000 -0.00004 -0.00009 -0.00013 -3.10527 D64 0.07843 -0.00000 -0.00011 -0.00000 -0.00012 0.07832 D65 0.07954 0.00000 -0.00012 0.00007 -0.00005 0.07949 D66 -3.02007 0.00000 -0.00020 0.00015 -0.00004 -3.02012 D67 -0.03487 -0.00000 -0.00002 0.00001 -0.00001 -0.03488 D68 3.06269 -0.00000 0.00006 -0.00008 -0.00002 3.06267 D69 3.04963 0.00000 0.00002 0.00009 0.00010 3.04973 D70 -0.04036 -0.00000 0.00018 -0.00007 0.00011 -0.04025 D71 0.06156 0.00000 0.00008 0.00006 0.00014 0.06170 D72 3.14012 0.00000 -0.00000 0.00008 0.00008 3.14020 D73 -3.07069 0.00000 0.00010 0.00003 0.00013 -3.07056 D74 0.00787 0.00000 0.00002 0.00005 0.00007 0.00794 D75 0.00597 -0.00000 0.00000 0.00000 0.00001 0.00598 D76 3.13371 0.00000 0.00008 0.00001 0.00009 3.13380 D77 -3.11938 -0.00000 -0.00013 -0.00001 -0.00014 -3.11952 D78 0.00836 0.00000 -0.00006 -0.00000 -0.00006 0.00830 D79 -2.98500 -0.00001 -0.00119 -0.00028 -0.00148 -2.98648 D80 0.15361 -0.00001 -0.00118 -0.00028 -0.00146 0.15216 D81 0.17119 -0.00001 -0.00127 -0.00029 -0.00156 0.16963 D82 -2.97338 -0.00001 -0.00126 -0.00028 -0.00154 -2.97492 D83 -3.14028 -0.00000 -0.00002 -0.00000 -0.00002 -3.14031 D84 0.01377 -0.00000 -0.00010 -0.00003 -0.00013 0.01364 D85 0.00429 -0.00000 -0.00003 -0.00001 -0.00004 0.00425 D86 -3.12484 -0.00000 -0.00011 -0.00004 -0.00015 -3.12499 D87 3.14035 0.00000 0.00002 0.00001 0.00003 3.14038 D88 0.00105 0.00000 -0.00001 0.00000 -0.00001 0.00104 D89 -0.00415 0.00000 0.00003 0.00001 0.00004 -0.00411 D90 3.13973 0.00000 -0.00000 0.00001 0.00001 3.13974 D91 -0.00152 -0.00000 0.00000 0.00000 0.00000 -0.00152 D92 -3.13900 -0.00000 -0.00002 -0.00001 -0.00002 -3.13903 D93 3.12786 0.00000 0.00009 0.00003 0.00011 3.12798 D94 -0.00962 0.00000 0.00007 0.00002 0.00008 -0.00953 D95 -0.00143 0.00000 0.00002 0.00001 0.00003 -0.00140 D96 -3.14121 0.00000 0.00001 0.00001 0.00002 -3.14119 D97 3.13607 0.00000 0.00004 0.00001 0.00006 3.13612 D98 -0.00371 0.00000 0.00003 0.00001 0.00005 -0.00366 D99 0.00157 -0.00000 -0.00002 -0.00001 -0.00002 0.00155 D100 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D101 3.14135 -0.00000 -0.00001 -0.00000 -0.00002 3.14133 D102 -0.00200 -0.00000 0.00001 -0.00000 0.00001 -0.00199 D103 0.00125 -0.00000 -0.00001 -0.00001 -0.00001 0.00123 D104 3.14052 0.00000 0.00002 -0.00000 0.00002 3.14054 D105 -3.13859 -0.00000 -0.00003 -0.00001 -0.00003 -3.13862 D106 0.00069 -0.00000 0.00001 -0.00001 -0.00000 0.00068 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004573 0.000006 NO RMS Displacement 0.000773 0.000004 NO Predicted change in Energy=-2.598377D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172981 5.337646 7.759688 2 9 0 -0.061749 7.411696 1.229196 3 9 0 2.949348 10.138668 4.859312 4 8 0 2.656665 5.910279 5.073906 5 1 0 1.707745 5.735244 5.008579 6 7 0 4.861371 6.184264 1.582272 7 7 0 4.828099 8.202262 2.605575 8 7 0 4.671332 7.207709 3.507177 9 7 0 1.849664 7.718866 8.777959 10 7 0 -0.031707 9.143653 16.000858 11 6 0 4.941175 7.536735 1.470912 12 6 0 4.682713 6.016611 2.879937 13 6 0 4.373543 7.498449 4.884518 14 6 0 2.862028 7.302851 5.167294 15 6 0 2.034880 8.090101 4.104147 16 6 0 1.298902 7.386560 3.147512 17 6 0 0.642335 8.100044 2.153593 18 6 0 0.652577 9.497355 2.119407 19 6 0 1.414633 10.187583 3.048012 20 6 0 2.102507 9.479721 3.997886 21 6 0 2.497833 7.834241 6.495905 22 6 0 2.161306 7.109766 7.622362 23 6 0 1.767202 5.494723 9.386355 24 6 0 1.637220 6.842647 9.765090 25 6 0 1.282672 7.313760 11.110699 26 6 0 1.234031 6.438094 12.204457 27 6 0 0.895355 6.904650 13.465741 28 6 0 0.601599 8.263450 13.645756 29 6 0 0.650571 9.149169 12.559186 30 6 0 0.989973 8.672195 11.303268 31 6 0 0.252444 8.748727 14.944589 32 1 0 5.094951 8.046016 0.529266 33 1 0 4.558893 5.082120 3.406214 34 1 0 1.269522 6.303690 3.121840 35 1 0 0.024017 9.998238 1.382112 36 1 0 2.498128 8.912055 6.618139 37 1 0 1.624599 4.616641 10.002889 38 1 0 1.470995 5.386181 12.084697 39 1 0 0.860660 6.225690 14.311124 40 1 0 0.421843 10.199643 12.705622 41 1 0 1.030419 9.346669 10.454827 42 1 0 4.667453 8.527657 5.077711 43 1 0 4.934270 6.823681 5.535409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207152 0.000000 3 F 5.662574 5.448011 0.000000 4 O 2.788419 4.942249 4.243936 0.000000 5 H 2.818356 4.497259 4.577555 0.967137 0.000000 6 N 6.790042 5.086095 5.480158 4.138515 4.678307 7 N 6.466882 5.141014 3.515495 4.007614 4.647281 8 N 5.274727 5.256697 3.658417 2.863015 3.633898 9 N 2.609909 7.793054 4.735034 4.200268 4.261822 10 N 9.341479 14.872881 11.576303 11.708131 11.639293 11 C 7.214402 5.010320 4.713670 4.565733 5.120110 12 C 5.529169 5.213553 4.890177 2.988257 3.668885 13 C 4.216414 5.748106 2.999954 2.346449 3.198556 14 C 3.325255 4.906010 2.853829 1.410727 1.953190 15 C 4.577997 3.622352 2.367098 2.465496 2.543691 16 C 5.121936 2.352007 3.637078 2.780993 2.521422 17 C 6.434440 1.350580 4.098684 4.169032 3.857243 18 C 7.171303 2.377543 3.632288 5.060884 4.859442 19 C 6.804180 3.632264 2.374562 4.893079 4.873711 20 C 5.595794 4.077545 1.376011 3.769062 3.898518 21 C 2.817031 5.870965 2.862287 2.397695 2.691127 22 C 1.777472 6.775375 4.174890 2.859856 2.987790 23 C 1.683857 8.576660 6.592254 4.422787 4.384781 24 C 2.563924 8.721915 6.054098 4.890377 4.884231 25 C 3.990859 9.973022 7.059586 6.348266 6.317299 26 C 4.674247 11.094291 8.401650 7.290215 7.245623 27 C 6.053666 12.284388 9.420636 8.632142 8.576192 28 C 6.758356 12.463406 9.286010 9.123449 9.067316 29 C 6.315111 11.484550 8.096391 8.399062 8.353692 30 C 5.007563 10.206954 6.893059 7.015055 6.983121 31 C 8.182099 13.783990 10.531764 10.548339 10.484430 32 H 8.255433 5.242501 5.266128 5.582147 6.072650 33 H 4.970976 5.613971 5.501891 2.661863 3.335145 34 H 4.822770 2.565553 4.532955 2.426829 2.018651 35 H 8.186124 2.592477 4.546229 6.105046 5.844597 36 H 3.766332 6.151809 2.191268 3.379416 3.647947 37 H 2.419199 9.361293 7.661863 5.199378 5.118723 38 H 4.381877 11.148719 8.773703 7.129634 7.088677 39 H 6.740335 13.167926 10.440822 9.415482 9.353899 40 H 7.153165 11.820105 8.243579 9.035273 8.990488 41 H 4.964020 9.489427 5.968195 6.588457 6.569839 42 H 4.857114 6.198531 2.365362 3.300599 4.069671 43 H 3.844533 6.621891 3.922520 2.496953 3.445680 6 7 8 9 10 6 N 0.000000 7 N 2.262868 0.000000 8 N 2.188336 1.351516 0.000000 9 N 7.950051 6.870450 6.000354 0.000000 10 N 15.511151 14.280670 13.489200 7.598673 0.000000 11 C 1.359392 1.320293 2.080252 7.936218 15.441213 12 C 1.320591 2.207597 1.346207 6.760955 14.288552 13 C 3.587462 2.428076 1.438846 4.645152 12.070043 14 C 4.254526 3.352131 2.457361 3.772911 11.363466 15 C 4.240415 3.171809 2.843566 4.692189 12.120746 16 C 4.072674 3.662553 3.396268 5.667072 13.040951 17 C 4.668714 4.211337 4.342956 6.744269 13.902884 18 C 5.383217 4.398705 4.828952 6.995167 13.902806 19 C 5.482240 3.973537 4.438081 6.254287 13.075087 20 C 4.930168 3.316517 3.464347 5.100357 12.195866 21 C 5.696712 4.549752 3.748218 2.375123 9.922563 22 C 6.680538 5.785628 4.821263 1.342955 8.896359 23 C 8.423364 7.916996 6.777391 2.307327 7.765463 24 C 8.819702 7.955434 6.964237 1.336907 6.853083 25 C 10.240790 9.257247 8.325132 2.434597 5.384214 26 C 11.227326 10.400392 9.383498 3.709483 4.830611 27 C 12.548509 11.622972 10.654710 4.852726 3.507050 28 C 12.961340 11.821702 10.975797 5.054669 2.592747 29 C 12.124939 10.836178 10.093298 4.216783 3.508652 30 C 10.755244 9.518504 8.745065 2.832858 4.830472 31 C 14.365591 13.171428 12.357820 6.452832 1.162933 32 H 2.151627 2.099209 3.122525 8.870167 16.335776 33 H 2.152436 3.232457 2.130954 6.568714 14.006952 34 H 3.909720 4.066273 3.540911 5.859264 13.252460 35 H 6.163315 5.272721 5.822412 7.951545 14.643809 36 H 6.195621 4.693958 4.160012 2.551280 9.720551 37 H 9.156470 8.822661 7.628270 3.342889 7.694987 38 H 11.064923 10.442903 9.334559 4.064397 5.631432 39 H 13.342828 12.516680 11.498298 5.815807 3.487984 40 H 12.631770 11.198910 10.565095 4.859986 3.489899 41 H 10.168542 8.794476 8.130268 2.476447 5.650467 42 H 4.212742 2.498629 2.051550 4.720796 11.907001 43 H 4.005179 3.239704 2.080947 4.564021 11.813925 11 12 13 14 15 11 C 0.000000 12 C 2.088763 0.000000 13 C 3.460690 2.511926 0.000000 14 C 4.247446 3.193949 1.550129 0.000000 15 C 3.960643 3.578976 2.535424 1.560198 0.000000 16 C 4.012442 3.660401 3.533147 2.555365 1.397063 17 C 4.389009 4.603577 4.662808 3.826872 2.396652 18 C 4.759900 5.379218 5.048470 4.357423 2.798271 19 C 4.685161 5.301471 4.399925 3.861086 2.428900 20 C 4.268352 4.460987 3.141522 2.585180 1.395317 21 C 5.595443 4.599207 2.495518 1.476557 2.449550 22 C 6.763898 5.481156 3.541308 2.560401 3.654432 23 C 8.769159 7.148849 5.574447 4.718945 5.891464 24 C 8.954958 7.573817 5.633607 4.780342 5.810383 25 C 10.313092 8.999351 6.953627 6.149678 7.089449 26 C 11.408721 9.950765 8.035073 7.274602 8.305751 27 C 12.674546 11.277940 9.278350 8.537598 9.504906 28 C 12.945535 11.730586 9.569331 8.827039 9.650215 29 C 11.998293 10.943443 8.688264 7.933442 8.632822 30 C 10.657227 9.572928 7.350277 6.559715 7.297808 31 C 14.317580 13.139542 10.943112 10.222328 11.005728 32 H 1.081531 3.132743 4.448424 5.200918 4.705928 33 H 3.149074 1.079616 2.838728 3.303392 3.988195 34 H 4.210345 3.433774 3.764230 2.778179 2.177605 35 H 5.499575 6.308746 6.118347 5.444908 3.885104 36 H 5.861223 5.208663 2.919060 2.197024 2.685212 37 H 9.608396 7.877082 6.485310 5.668327 6.857726 38 H 11.371872 9.769349 8.045436 7.311570 8.445018 39 H 13.536635 12.055033 10.140077 9.422068 10.442087 40 H 12.398958 11.497689 9.169627 8.436368 9.002079 41 H 9.963966 9.044750 6.754313 5.957348 6.551263 42 H 3.750447 3.337034 1.087647 2.183514 2.840725 43 H 4.126576 2.786785 1.092422 2.158541 3.472577 16 17 18 19 20 16 C 0.000000 17 C 1.388529 0.000000 18 C 2.435199 1.397767 0.000000 19 C 2.805178 2.398801 1.385443 0.000000 20 C 2.397966 2.727091 2.373034 1.369853 0.000000 21 C 3.584633 4.729609 5.032361 4.312714 3.017281 22 C 4.565593 5.761541 6.185415 5.563735 4.330932 23 C 6.536169 7.769547 8.370901 7.894417 6.710308 24 C 6.648507 7.778543 8.153126 7.507148 6.358561 25 C 7.963536 9.014323 9.274073 8.560560 7.480349 26 C 9.106704 10.204511 10.554875 9.896047 8.795086 27 C 10.337357 11.377947 11.641321 10.935098 9.885772 28 C 10.557855 11.493397 11.592318 10.801643 9.839382 29 C 9.597225 10.458350 10.445583 9.598151 8.689835 30 C 8.262243 9.174135 9.227027 8.403926 7.433601 31 C 11.921477 12.813367 12.853243 12.039499 11.125978 32 H 4.658335 4.739953 4.936560 4.947235 4.800163 33 H 4.000614 5.100623 6.034027 6.006698 5.071765 34 H 1.083572 2.134890 3.403673 3.887304 3.398308 35 H 3.400416 2.140242 1.090676 2.178277 3.381013 36 H 3.976246 4.902601 4.897675 3.942935 2.710071 37 H 7.400995 8.643517 9.322848 8.913461 7.741964 38 H 9.159936 10.328531 10.811039 10.233196 9.085835 39 H 11.232360 12.303106 12.624779 11.952454 10.885484 40 H 10.002007 10.761145 10.611993 9.708512 8.897617 41 H 7.570401 8.403283 8.345340 7.464293 6.546691 42 H 4.046592 4.993485 5.080463 4.178022 2.941326 43 H 4.385748 5.611282 6.095120 5.467249 4.175812 21 22 23 24 25 21 C 0.000000 22 C 1.380949 0.000000 23 C 3.789705 2.423912 0.000000 24 C 3.522994 2.222004 1.406142 0.000000 25 C 4.800400 3.603069 2.552847 1.469120 0.000000 26 C 6.011155 4.722984 3.019258 2.505341 1.401950 27 C 7.211844 5.982456 4.403340 3.774788 2.421489 28 C 7.409474 6.328108 5.212196 4.260371 2.791467 29 C 6.473391 5.551010 4.966760 3.755062 2.422064 30 C 5.107499 4.166806 3.791434 2.476321 1.402890 31 C 8.789671 7.742413 6.616420 5.690163 4.221281 32 H 6.510810 7.732713 9.799542 9.935011 11.271042 33 H 4.622589 5.256964 6.612553 7.216019 8.664463 34 H 3.903287 4.658297 6.336107 6.675211 8.052470 35 H 6.078941 7.200832 9.348167 9.101346 10.170350 36 H 1.084723 2.090492 4.458187 3.863537 4.920871 37 H 4.838846 3.488644 1.082349 2.238707 2.935747 38 H 6.187244 4.833188 2.716721 2.743993 2.167879 39 H 8.145269 6.871157 5.060581 4.652967 3.406569 40 H 6.961713 6.197790 5.913019 4.625288 3.407803 41 H 4.484842 3.782261 4.064723 2.667222 2.150934 42 H 2.683160 3.842712 6.014528 5.830359 7.023334 43 H 2.807135 3.482319 5.160061 5.362938 6.682680 26 27 28 29 30 26 C 0.000000 27 C 1.386800 0.000000 28 C 2.410236 1.401797 0.000000 29 C 2.795744 2.433029 1.402688 0.000000 30 C 2.421346 2.794541 2.409390 1.385651 0.000000 31 C 3.716297 2.449683 1.429815 2.451328 3.716050 32 H 12.401701 13.648872 13.866499 12.872002 11.546517 33 H 9.502760 10.859890 11.429316 10.751407 9.380260 34 H 9.083680 10.368097 10.725651 9.876403 8.521955 35 H 11.456958 12.503743 12.399196 11.226774 10.055883 36 H 6.239020 7.313563 7.307866 6.226213 4.927727 37 H 2.883944 4.214039 5.255114 5.294072 4.305956 38 H 1.084904 2.131758 3.386950 3.880505 3.411731 39 H 2.150015 1.084833 2.159234 3.414697 3.879344 40 H 3.880730 3.414523 2.159862 1.085013 2.149992 41 H 3.400363 3.879085 3.396951 2.147467 1.084620 42 H 8.182002 9.339267 9.487484 8.514345 7.232033 43 H 7.636534 8.899975 9.307132 8.549352 7.227910 31 32 33 34 35 31 C 0.000000 32 H 15.223180 0.000000 33 H 12.850043 4.165197 0.000000 34 H 12.115694 4.938730 3.520379 0.000000 35 H 13.621829 5.500263 6.987868 4.269381 0.000000 36 H 8.625517 6.675919 5.406627 4.531793 5.892113 37 H 6.586148 10.656148 7.234838 7.093733 10.287917 38 H 4.579363 12.399023 9.216487 9.011949 11.743515 39 H 2.671502 14.532116 11.571591 11.197022 13.494125 40 H 2.673354 13.218915 11.392243 10.380072 11.332286 41 H 4.595731 10.804114 8.962112 7.942896 9.151587 42 H 10.811866 4.593810 3.831111 4.507482 6.114046 43 H 10.684474 5.155714 2.776222 4.418833 7.172047 36 37 38 39 40 36 H 0.000000 37 H 5.538066 0.000000 38 H 6.585594 2.224795 0.000000 39 H 8.311430 4.661923 2.456473 0.000000 40 H 6.559443 6.318330 4.965449 4.308421 0.000000 41 H 4.130767 4.788577 4.305351 4.963905 2.482742 42 H 2.688243 6.986586 8.317696 10.249225 8.888519 43 H 3.386503 5.981917 7.546778 9.693558 9.119818 41 42 43 41 H 0.000000 42 H 6.543101 0.000000 43 H 6.768028 1.784436 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402634 0.0577843 0.0549282 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1441841613 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0994058024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.001318 -0.000670 0.000331 Rot= 1.000000 0.000011 -0.000004 -0.000049 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2464 1690. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2457 1656. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59122556 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006037 -0.000011786 0.000010149 2 9 0.000003941 -0.000001465 0.000000571 3 9 0.000007606 0.000002320 0.000005013 4 8 -0.000013873 -0.000025727 0.000009861 5 1 0.000013754 0.000002361 -0.000008285 6 7 0.000002243 0.000001878 -0.000004451 7 7 0.000005553 -0.000007944 -0.000006331 8 7 -0.000006280 -0.000008672 -0.000000326 9 7 -0.000000598 0.000000818 -0.000015913 10 7 0.000000615 0.000002113 0.000006660 11 6 -0.000001105 0.000013338 -0.000009850 12 6 0.000000101 0.000000591 0.000009614 13 6 -0.000012877 -0.000006505 0.000005945 14 6 0.000015884 0.000038285 -0.000007501 15 6 0.000001978 -0.000024313 0.000017521 16 6 0.000006468 0.000018676 0.000000829 17 6 -0.000010713 -0.000011726 -0.000011320 18 6 0.000004545 0.000010607 0.000005770 19 6 0.000008295 -0.000001126 0.000011030 20 6 -0.000013996 0.000010218 -0.000018739 21 6 -0.000004358 -0.000006355 -0.000005416 22 6 -0.000000984 0.000014984 0.000003576 23 6 0.000010654 0.000006849 -0.000012361 24 6 -0.000008885 -0.000009717 0.000016520 25 6 0.000000152 0.000001110 0.000001111 26 6 -0.000000508 -0.000004425 -0.000008184 27 6 -0.000001701 0.000000966 0.000008871 28 6 0.000001315 -0.000002133 0.000002547 29 6 -0.000001636 0.000006595 0.000000765 30 6 0.000005727 -0.000003201 -0.000000323 31 6 -0.000001127 -0.000005216 -0.000010008 32 1 0.000000349 0.000000070 -0.000000994 33 1 -0.000000972 0.000003649 0.000003497 34 1 -0.000003993 -0.000000424 0.000000672 35 1 -0.000002096 -0.000002603 0.000000396 36 1 0.000002270 0.000000798 -0.000000792 37 1 0.000000480 -0.000001248 -0.000000904 38 1 -0.000003913 0.000001370 0.000002220 39 1 -0.000000289 -0.000000068 -0.000002432 40 1 0.000001304 -0.000002242 -0.000000780 41 1 -0.000000566 0.000000083 0.000001123 42 1 0.000003976 -0.000003378 -0.000001926 43 1 -0.000000702 0.000002595 0.000002571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038285 RMS 0.000008300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023274 RMS 0.000004178 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= -3.57D-08 DEPred=-2.60D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.37D-03 DXMaxT set to 3.84D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00455 0.00516 0.01022 0.01235 Eigenvalues --- 0.01319 0.01529 0.01568 0.01699 0.01793 Eigenvalues --- 0.01813 0.01844 0.01952 0.02021 0.02060 Eigenvalues --- 0.02062 0.02123 0.02127 0.02134 0.02165 Eigenvalues --- 0.02166 0.02180 0.02195 0.02200 0.02219 Eigenvalues --- 0.02294 0.02308 0.02372 0.02421 0.02464 Eigenvalues --- 0.02506 0.02529 0.02555 0.03532 0.05451 Eigenvalues --- 0.05525 0.05979 0.06269 0.07129 0.07392 Eigenvalues --- 0.07899 0.08453 0.09323 0.11978 0.12881 Eigenvalues --- 0.15590 0.15793 0.15947 0.16000 0.16002 Eigenvalues --- 0.16004 0.16010 0.16039 0.16086 0.16141 Eigenvalues --- 0.16230 0.16559 0.19968 0.22051 0.22602 Eigenvalues --- 0.22765 0.23015 0.23678 0.23733 0.23983 Eigenvalues --- 0.24167 0.24248 0.24811 0.24995 0.25056 Eigenvalues --- 0.25106 0.25201 0.25679 0.25895 0.26470 Eigenvalues --- 0.27176 0.29048 0.32570 0.33532 0.34386 Eigenvalues --- 0.34743 0.34906 0.35085 0.35268 0.35306 Eigenvalues --- 0.35331 0.35381 0.35422 0.35621 0.35734 Eigenvalues --- 0.35855 0.35983 0.36458 0.36779 0.39843 Eigenvalues --- 0.40635 0.41132 0.41586 0.42319 0.42400 Eigenvalues --- 0.43287 0.44455 0.45209 0.45574 0.45797 Eigenvalues --- 0.46394 0.46511 0.47014 0.47362 0.48357 Eigenvalues --- 0.49017 0.49939 0.51612 0.52271 0.53547 Eigenvalues --- 0.54004 0.54448 0.55295 0.56217 0.57485 Eigenvalues --- 0.60673 0.74579 1.26479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.62876091D-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: 2.43398 -1.43398 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00131918 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000121 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 3.35893 0.00001 0.00005 0.00001 0.00005 3.35899 R2 3.18203 -0.00001 0.00005 -0.00003 0.00002 3.18205 R3 2.55223 -0.00000 -0.00000 -0.00000 -0.00000 2.55222 R4 2.60028 0.00001 0.00007 -0.00000 0.00007 2.60035 R5 1.82762 -0.00001 0.00001 -0.00002 -0.00001 1.82762 R6 2.66589 0.00002 -0.00002 0.00004 0.00002 2.66591 R7 2.56888 0.00000 -0.00001 0.00001 -0.00000 2.56888 R8 2.49556 0.00001 -0.00004 0.00002 -0.00002 2.49553 R9 2.55400 0.00001 -0.00003 0.00002 -0.00001 2.55398 R10 2.49499 -0.00000 0.00001 -0.00001 0.00000 2.49499 R11 2.54396 -0.00001 0.00002 -0.00002 0.00001 2.54397 R12 2.71902 0.00001 -0.00002 0.00001 -0.00001 2.71901 R13 2.53782 -0.00000 -0.00004 0.00000 -0.00003 2.53778 R14 2.52639 0.00001 -0.00000 0.00002 0.00001 2.52640 R15 2.19762 0.00001 0.00000 0.00000 0.00000 2.19763 R16 2.04380 0.00000 -0.00001 0.00000 -0.00000 2.04379 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92932 -0.00001 -0.00002 -0.00003 -0.00005 2.92927 R19 2.05535 -0.00000 -0.00001 -0.00000 -0.00001 2.05534 R20 2.06438 -0.00000 -0.00000 0.00000 -0.00000 2.06438 R21 2.94835 -0.00001 0.00009 -0.00005 0.00005 2.94839 R22 2.79029 -0.00000 0.00006 -0.00002 0.00005 2.79033 R23 2.64007 -0.00000 0.00002 -0.00000 0.00001 2.64008 R24 2.63677 0.00001 -0.00003 0.00002 -0.00001 2.63676 R25 2.62394 -0.00000 -0.00002 0.00001 -0.00001 2.62393 R26 2.04766 0.00000 -0.00001 0.00000 -0.00001 2.04765 R27 2.64140 0.00001 0.00002 0.00000 0.00002 2.64142 R28 2.61811 0.00000 -0.00002 0.00001 -0.00001 2.61810 R29 2.06108 -0.00000 -0.00001 0.00000 -0.00001 2.06107 R30 2.58865 -0.00001 -0.00002 -0.00001 -0.00003 2.58862 R31 2.60962 0.00000 0.00002 -0.00001 0.00002 2.60963 R32 2.04983 0.00000 -0.00001 0.00001 -0.00001 2.04982 R33 2.65722 -0.00000 -0.00002 0.00001 -0.00001 2.65721 R34 2.04534 0.00000 -0.00001 0.00000 -0.00001 2.04533 R35 2.77624 0.00000 0.00004 -0.00001 0.00003 2.77627 R36 2.64930 0.00000 0.00001 0.00000 0.00001 2.64931 R37 2.65108 -0.00000 0.00002 -0.00001 0.00002 2.65110 R38 2.62067 0.00001 -0.00002 0.00001 -0.00001 2.62067 R39 2.05017 -0.00000 -0.00000 -0.00000 -0.00001 2.05016 R40 2.64901 -0.00000 0.00001 -0.00001 0.00001 2.64902 R41 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.65070 0.00000 0.00000 0.00000 0.00000 2.65070 R43 2.70196 -0.00000 -0.00002 0.00000 -0.00002 2.70194 R44 2.61850 0.00000 -0.00002 0.00000 -0.00001 2.61849 R45 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R46 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04963 A1 1.55084 0.00000 -0.00001 0.00000 -0.00001 1.55083 A2 1.90282 0.00000 0.00003 -0.00002 0.00001 1.90283 A3 1.78723 0.00000 -0.00002 0.00002 0.00000 1.78723 A4 1.78473 0.00001 -0.00003 0.00002 -0.00001 1.78472 A5 1.91696 -0.00000 0.00001 0.00000 0.00001 1.91696 A6 2.11052 0.00000 -0.00002 0.00001 -0.00001 2.11051 A7 2.24791 0.00000 0.00005 -0.00001 0.00004 2.24795 A8 1.95516 0.00000 0.00003 0.00001 0.00003 1.95520 A9 2.01095 -0.00001 0.00003 -0.00003 0.00001 2.01096 A10 2.15096 0.00000 0.00000 0.00001 0.00001 2.15097 A11 2.12124 0.00001 -0.00004 0.00002 -0.00002 2.12122 A12 1.92480 -0.00000 0.00001 -0.00002 -0.00000 1.92480 A13 2.21982 0.00001 -0.00003 0.00003 0.00000 2.21982 A14 2.13856 -0.00001 0.00001 -0.00001 0.00000 2.13856 A15 1.92937 -0.00000 0.00001 -0.00002 -0.00001 1.92936 A16 1.88106 -0.00000 0.00002 -0.00002 -0.00000 1.88106 A17 1.91698 0.00000 -0.00001 0.00002 0.00002 1.91700 A18 1.92889 0.00000 -0.00001 0.00002 0.00001 1.92890 A19 1.89006 -0.00000 -0.00005 0.00002 -0.00003 1.89003 A20 1.91767 -0.00000 0.00004 -0.00002 0.00002 1.91769 A21 1.82805 -0.00001 -0.00005 -0.00002 -0.00007 1.82799 A22 1.95606 0.00000 -0.00007 0.00006 -0.00001 1.95605 A23 1.95942 0.00000 0.00009 -0.00005 0.00005 1.95947 A24 1.90601 0.00000 0.00004 0.00001 0.00005 1.90606 A25 1.93825 0.00001 0.00008 0.00001 0.00009 1.93834 A26 1.87631 -0.00001 -0.00009 -0.00001 -0.00010 1.87621 A27 2.08494 0.00001 -0.00008 0.00007 -0.00002 2.08492 A28 2.12789 -0.00000 0.00006 -0.00004 0.00003 2.12792 A29 2.06566 -0.00001 0.00002 -0.00003 -0.00001 2.06565 A30 2.07200 0.00001 -0.00002 0.00002 0.00001 2.07201 A31 2.13384 -0.00000 -0.00006 0.00002 -0.00004 2.13381 A32 2.07571 -0.00001 0.00008 -0.00005 0.00003 2.07574 A33 2.06525 -0.00000 0.00002 -0.00000 0.00001 2.06526 A34 2.09045 0.00001 -0.00004 0.00003 -0.00001 2.09044 A35 2.12671 -0.00001 0.00002 -0.00002 -0.00000 2.12671 A36 2.07793 0.00000 -0.00002 0.00001 -0.00001 2.07792 A37 2.06167 -0.00001 0.00001 -0.00002 -0.00001 2.06166 A38 2.14277 0.00000 0.00002 0.00001 0.00002 2.14279 A39 2.07548 -0.00000 0.00003 -0.00001 0.00001 2.07549 A40 2.04776 -0.00000 0.00004 -0.00004 0.00001 2.04776 A41 2.08941 0.00000 -0.00003 0.00001 -0.00002 2.08939 A42 2.14492 0.00000 -0.00001 0.00002 0.00001 2.14494 A43 2.22092 0.00001 -0.00003 0.00001 -0.00002 2.22090 A44 2.04758 -0.00000 -0.00003 -0.00000 -0.00003 2.04755 A45 2.01465 -0.00000 0.00006 -0.00001 0.00005 2.01470 A46 1.96842 -0.00000 -0.00001 -0.00001 -0.00002 1.96840 A47 2.19501 0.00000 -0.00003 0.00000 -0.00003 2.19499 A48 2.11825 0.00000 0.00003 0.00001 0.00005 2.11830 A49 1.95185 0.00001 -0.00000 0.00002 0.00001 1.95186 A50 2.10174 -0.00000 -0.00004 -0.00001 -0.00004 2.10170 A51 2.22949 -0.00000 0.00004 -0.00001 0.00003 2.22952 A52 1.99842 -0.00001 0.00000 -0.00002 -0.00002 1.99840 A53 2.09956 0.00000 -0.00002 0.00000 -0.00001 2.09955 A54 2.18512 0.00000 0.00002 0.00002 0.00003 2.18516 A55 2.12076 0.00000 0.00006 0.00000 0.00006 2.12082 A56 2.07898 -0.00000 -0.00002 -0.00000 -0.00002 2.07896 A57 2.08344 -0.00000 -0.00003 0.00000 -0.00003 2.08341 A58 2.10354 -0.00000 0.00002 -0.00000 0.00002 2.10355 A59 2.10821 0.00000 0.00003 0.00001 0.00004 2.10825 A60 2.07138 -0.00000 -0.00005 -0.00001 -0.00006 2.07132 A61 2.08757 -0.00000 0.00001 -0.00000 0.00001 2.08758 A62 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A63 2.09427 0.00000 -0.00001 0.00001 -0.00001 2.09427 A64 2.10051 0.00000 -0.00003 0.00000 -0.00002 2.10049 A65 2.09072 -0.00000 0.00001 -0.00000 0.00001 2.09073 A66 2.09196 0.00000 0.00001 -0.00000 0.00001 2.09197 A67 2.08668 -0.00000 0.00001 -0.00000 0.00001 2.08669 A68 2.09374 0.00000 -0.00001 0.00001 -0.00000 2.09374 A69 2.10276 -0.00000 -0.00000 -0.00000 -0.00000 2.10276 A70 2.10463 0.00000 0.00002 0.00000 0.00002 2.10465 A71 2.07944 0.00000 -0.00002 0.00000 -0.00002 2.07942 A72 2.09912 -0.00000 0.00001 -0.00001 0.00000 2.09912 A73 3.14183 0.00000 -0.00000 0.00000 -0.00000 3.14183 A74 3.14144 0.00000 -0.00021 0.00010 -0.00011 3.14133 D1 -0.00829 -0.00000 0.00001 -0.00006 -0.00005 -0.00834 D2 3.07488 0.00000 -0.00007 0.00001 -0.00006 3.07482 D3 0.00131 0.00000 -0.00001 0.00008 0.00007 0.00138 D4 3.12815 0.00000 0.00018 0.00003 0.00021 3.12836 D5 -2.88485 0.00001 -0.00085 0.00037 -0.00048 -2.88533 D6 -0.82049 0.00001 -0.00087 0.00040 -0.00047 -0.82096 D7 1.29339 0.00000 -0.00096 0.00039 -0.00057 1.29281 D8 0.00332 0.00000 -0.00003 -0.00003 -0.00006 0.00326 D9 3.13562 -0.00000 0.00004 -0.00004 -0.00000 3.13562 D10 -0.01073 -0.00000 0.00001 0.00007 0.00008 -0.01065 D11 3.13052 -0.00000 -0.00003 -0.00000 -0.00003 3.13049 D12 -0.01172 0.00000 -0.00002 0.00007 0.00004 -0.01167 D13 -3.03069 0.00000 -0.00032 0.00007 -0.00024 -3.03093 D14 0.00518 -0.00000 0.00003 -0.00002 0.00001 0.00519 D15 -3.12729 -0.00000 -0.00003 -0.00001 -0.00005 -3.12733 D16 0.01488 -0.00000 0.00001 -0.00009 -0.00008 0.01480 D17 -3.12639 -0.00000 0.00004 -0.00002 0.00002 -3.12637 D18 3.02144 0.00000 0.00032 -0.00010 0.00022 3.02166 D19 -0.11983 0.00000 0.00036 -0.00003 0.00033 -0.11950 D20 1.75522 0.00000 0.00011 0.00002 0.00012 1.75534 D21 -0.35452 -0.00000 0.00010 0.00002 0.00012 -0.35440 D22 -2.44334 0.00000 0.00005 0.00004 0.00009 -2.44326 D23 -1.23820 0.00000 -0.00024 0.00002 -0.00022 -1.23842 D24 2.93525 -0.00000 -0.00025 0.00003 -0.00022 2.93502 D25 0.84642 0.00000 -0.00030 0.00005 -0.00025 0.84617 D26 0.01320 0.00000 -0.00001 0.00002 0.00002 0.01321 D27 -3.07288 -0.00000 0.00007 -0.00004 0.00003 -3.07285 D28 -0.01240 0.00000 -0.00000 0.00004 0.00004 -0.01236 D29 -3.14096 -0.00000 -0.00011 -0.00001 -0.00012 -3.14108 D30 1.20728 0.00000 -0.00007 0.00006 -0.00001 1.20727 D31 -0.89075 -0.00000 0.00002 0.00000 0.00002 -0.89073 D32 -2.95696 0.00000 0.00006 0.00000 0.00006 -2.95691 D33 -2.99487 0.00000 -0.00005 0.00003 -0.00001 -2.99488 D34 1.19028 -0.00000 0.00004 -0.00003 0.00002 1.19030 D35 -0.87593 0.00000 0.00008 -0.00003 0.00005 -0.87588 D36 -0.89352 -0.00000 -0.00004 0.00003 -0.00000 -0.89352 D37 -2.99155 -0.00000 0.00005 -0.00003 0.00003 -2.99153 D38 1.22542 0.00000 0.00009 -0.00003 0.00006 1.22549 D39 -0.08559 0.00000 0.00014 -0.00001 0.00013 -0.08546 D40 -3.12147 0.00000 0.00017 -0.00001 0.00016 -3.12131 D41 1.93193 -0.00000 0.00007 0.00001 0.00008 1.93200 D42 -1.10395 -0.00000 0.00009 0.00001 0.00010 -1.10385 D43 -2.24672 0.00000 0.00013 0.00002 0.00015 -2.24657 D44 1.00059 0.00000 0.00016 0.00002 0.00018 1.00076 D45 0.14711 -0.00000 0.00031 -0.00027 0.00004 0.14715 D46 -3.00397 -0.00000 0.00032 -0.00022 0.00010 -3.00387 D47 -1.89292 0.00000 0.00026 -0.00022 0.00004 -1.89288 D48 1.23919 0.00000 0.00027 -0.00018 0.00009 1.23928 D49 2.30620 -0.00000 0.00022 -0.00023 -0.00001 2.30618 D50 -0.84488 -0.00000 0.00023 -0.00019 0.00004 -0.84484 D51 -3.06580 -0.00000 0.00014 -0.00006 0.00008 -3.06572 D52 0.01371 0.00000 0.00007 -0.00002 0.00005 0.01376 D53 -0.02616 -0.00000 0.00012 -0.00006 0.00006 -0.02610 D54 3.05335 0.00000 0.00005 -0.00002 0.00003 3.05338 D55 0.01725 0.00000 -0.00023 0.00017 -0.00007 0.01718 D56 3.10838 0.00000 -0.00025 0.00007 -0.00018 3.10821 D57 -3.01975 0.00000 -0.00020 0.00016 -0.00004 -3.01979 D58 0.07139 0.00000 -0.00022 0.00006 -0.00016 0.07123 D59 3.13631 -0.00000 0.00013 -0.00008 0.00005 3.13636 D60 -0.04784 -0.00000 0.00002 0.00002 0.00004 -0.04780 D61 0.05470 -0.00000 0.00020 -0.00012 0.00008 0.05478 D62 -3.12945 -0.00000 0.00009 -0.00002 0.00007 -3.12938 D63 -3.10527 0.00000 -0.00019 0.00013 -0.00006 -3.10532 D64 0.07832 0.00000 -0.00017 0.00011 -0.00006 0.07826 D65 0.07949 0.00000 -0.00008 0.00003 -0.00005 0.07943 D66 -3.02012 0.00000 -0.00006 0.00001 -0.00005 -3.02017 D67 -0.03488 -0.00000 -0.00001 -0.00003 -0.00004 -0.03492 D68 3.06267 -0.00000 -0.00003 -0.00001 -0.00004 3.06263 D69 3.04973 -0.00000 0.00015 -0.00011 0.00004 3.04977 D70 -0.04025 -0.00000 0.00016 -0.00001 0.00015 -0.04010 D71 0.06170 -0.00000 0.00020 -0.00009 0.00011 0.06181 D72 3.14020 0.00000 0.00011 -0.00002 0.00010 3.14030 D73 -3.07056 -0.00000 0.00019 -0.00013 0.00006 -3.07051 D74 0.00794 -0.00000 0.00010 -0.00006 0.00005 0.00799 D75 0.00598 -0.00000 0.00001 -0.00009 -0.00008 0.00590 D76 3.13380 -0.00000 0.00012 -0.00004 0.00009 3.13388 D77 -3.11952 -0.00000 -0.00020 -0.00003 -0.00023 -3.11975 D78 0.00830 0.00000 -0.00009 0.00002 -0.00007 0.00823 D79 -2.98648 -0.00001 -0.00212 -0.00017 -0.00229 -2.98877 D80 0.15216 -0.00001 -0.00209 -0.00019 -0.00228 0.14988 D81 0.16963 -0.00001 -0.00224 -0.00023 -0.00247 0.16717 D82 -2.97492 -0.00001 -0.00221 -0.00024 -0.00245 -2.97737 D83 -3.14031 -0.00000 -0.00003 -0.00002 -0.00005 -3.14036 D84 0.01364 -0.00000 -0.00019 -0.00003 -0.00022 0.01342 D85 0.00425 -0.00000 -0.00006 -0.00000 -0.00006 0.00419 D86 -3.12499 -0.00000 -0.00022 -0.00002 -0.00024 -3.12522 D87 3.14038 0.00000 0.00004 0.00002 0.00006 3.14043 D88 0.00104 0.00000 -0.00001 0.00002 0.00001 0.00105 D89 -0.00411 0.00000 0.00006 0.00000 0.00007 -0.00404 D90 3.13974 0.00000 0.00002 0.00000 0.00002 3.13976 D91 -0.00152 0.00000 0.00001 -0.00000 0.00001 -0.00151 D92 -3.13903 -0.00000 -0.00003 -0.00001 -0.00004 -3.13907 D93 3.12798 0.00000 0.00016 0.00002 0.00018 3.12815 D94 -0.00953 0.00000 0.00012 0.00001 0.00013 -0.00940 D95 -0.00140 0.00000 0.00004 0.00000 0.00004 -0.00136 D96 -3.14119 0.00000 0.00003 0.00001 0.00004 -3.14115 D97 3.13612 0.00000 0.00008 0.00001 0.00009 3.13621 D98 -0.00366 0.00000 0.00007 0.00001 0.00008 -0.00358 D99 0.00155 -0.00000 -0.00003 -0.00000 -0.00004 0.00151 D100 3.14141 0.00000 -0.00000 0.00000 -0.00000 3.14141 D101 3.14133 -0.00000 -0.00002 -0.00001 -0.00003 3.14130 D102 -0.00199 0.00000 0.00001 -0.00000 0.00001 -0.00198 D103 0.00123 -0.00000 -0.00002 -0.00000 -0.00002 0.00121 D104 3.14054 -0.00000 0.00003 -0.00000 0.00003 3.14057 D105 -3.13862 -0.00000 -0.00005 -0.00000 -0.00005 -3.13868 D106 0.00068 -0.00000 -0.00000 -0.00000 -0.00001 0.00068 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.008099 0.000006 NO RMS Displacement 0.001319 0.000004 NO Predicted change in Energy=-2.814394D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173878 5.337684 7.759817 2 9 0 -0.062204 7.410709 1.229557 3 9 0 2.948710 10.138827 4.859013 4 8 0 2.657198 5.910308 5.073931 5 1 0 1.708309 5.734942 5.009099 6 7 0 4.861887 6.184753 1.582230 7 7 0 4.827905 8.202778 2.605466 8 7 0 4.671314 7.208205 3.507067 9 7 0 1.849472 7.718826 8.777916 10 7 0 -0.031797 9.143779 16.000794 11 6 0 4.941323 7.537242 1.470841 12 6 0 4.683179 6.017082 2.879874 13 6 0 4.373556 7.498918 4.884414 14 6 0 2.862132 7.302955 5.167289 15 6 0 2.034641 8.089929 4.104169 16 6 0 1.298695 7.386106 3.147705 17 6 0 0.641893 8.099311 2.153752 18 6 0 0.651908 9.496630 2.119324 19 6 0 1.413922 10.187123 3.047757 20 6 0 2.101930 9.479547 3.997725 21 6 0 2.497741 7.834343 6.495874 22 6 0 2.161444 7.109819 7.622379 23 6 0 1.768016 5.494708 9.386481 24 6 0 1.637365 6.842589 9.765112 25 6 0 1.282683 7.313683 11.110710 26 6 0 1.231716 6.437640 12.204066 27 6 0 0.893014 6.904248 13.465320 28 6 0 0.601562 8.263493 13.645746 29 6 0 0.652810 9.149578 12.559578 30 6 0 0.992209 8.672547 11.303687 31 6 0 0.252433 8.748825 14.944555 32 1 0 5.095029 8.046551 0.529201 33 1 0 4.559555 5.082573 3.406163 34 1 0 1.269560 6.303230 3.122212 35 1 0 0.023213 9.997270 1.381986 36 1 0 2.497637 8.912168 6.617975 37 1 0 1.625984 4.616590 10.003086 38 1 0 1.466710 5.385320 12.084035 39 1 0 0.856489 6.224972 14.310370 40 1 0 0.425859 10.200395 12.706313 41 1 0 1.034427 9.347313 10.455569 42 1 0 4.667228 8.528199 5.077547 43 1 0 4.934462 6.824296 5.535300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207066 0.000000 3 F 5.662686 5.448044 0.000000 4 O 2.788455 4.942223 4.244001 0.000000 5 H 2.817981 4.497539 4.577699 0.967133 0.000000 6 N 6.790103 5.086651 5.480169 4.138592 4.678762 7 N 6.466835 5.141367 3.515414 4.007581 4.647531 8 N 5.274649 5.256830 3.658370 2.862911 3.634006 9 N 2.609904 7.792764 4.735244 4.200317 4.261420 10 N 9.341577 14.872589 11.576391 11.708218 11.638965 11 C 7.214432 5.010939 4.713646 4.565786 5.120540 12 C 5.529197 5.213867 4.890210 2.988291 3.669204 13 C 4.216332 5.748193 2.999992 2.346376 3.198546 14 C 3.325235 4.906026 2.853892 1.410738 1.953202 15 C 4.577991 3.622360 2.367128 2.465515 2.543886 16 C 5.121870 2.352009 3.637113 2.780981 2.521689 17 C 6.434402 1.350578 4.098715 4.169009 3.857524 18 C 7.171359 2.377542 3.632301 5.060889 4.859741 19 C 6.804271 3.632255 2.374563 4.893083 4.873956 20 C 5.595850 4.077539 1.376046 3.769086 3.898702 21 C 2.817046 5.870850 2.862400 2.397762 2.690946 22 C 1.777501 6.775199 4.175029 2.859928 2.987449 23 C 1.683869 8.576490 6.592408 4.422833 4.384375 24 C 2.563941 8.721640 6.054306 4.890439 4.883807 25 C 3.990900 9.972729 7.059802 6.348343 6.316901 26 C 4.674282 11.093284 8.402181 7.290329 7.244893 27 C 6.053718 12.283438 9.421089 8.632246 8.575527 28 C 6.758453 12.463129 9.286155 9.123549 9.066980 29 C 6.315211 11.484959 8.096201 8.399129 8.353655 30 C 5.007661 10.207455 6.892874 7.015128 6.983134 31 C 8.182194 13.783713 10.531865 10.548427 10.484100 32 H 8.255477 5.243266 5.266078 5.582215 6.073129 33 H 4.971000 5.614133 5.501936 2.661871 3.335355 34 H 4.822598 2.565590 4.532971 2.426753 2.018860 35 H 8.186198 2.592456 4.546239 6.105047 5.844908 36 H 3.766372 6.151602 2.191371 3.379452 3.647778 37 H 2.419177 9.361191 7.661997 5.199392 5.118339 38 H 4.381919 11.147173 8.774571 7.129827 7.087688 39 H 6.740366 13.166535 10.441447 9.415593 9.353041 40 H 7.153276 11.821019 8.243100 9.035319 8.990665 41 H 4.964127 9.490645 5.967614 6.588507 6.570189 42 H 4.857031 6.198656 2.365414 3.300543 4.069664 43 H 3.844388 6.621932 3.922587 2.496832 3.445525 6 7 8 9 10 6 N 0.000000 7 N 2.262872 0.000000 8 N 2.188326 1.351511 0.000000 9 N 7.950215 6.870547 6.000448 0.000000 10 N 15.511253 14.280651 13.489215 7.598660 0.000000 11 C 1.359392 1.320294 2.080238 7.936363 15.441257 12 C 1.320579 2.207603 1.346212 6.761119 14.288659 13 C 3.587467 2.428056 1.438839 4.645290 12.070071 14 C 4.254650 3.352145 2.457326 3.772937 11.363463 15 C 4.240659 3.171934 2.843591 4.692112 12.120663 16 C 4.073119 3.662826 3.396373 5.666862 13.040763 17 C 4.669102 4.211584 4.343014 6.744076 13.902710 18 C 5.383393 4.398788 4.828907 6.995112 13.902775 19 C 5.482262 3.973478 4.437964 6.254351 13.075161 20 C 4.930279 3.316544 3.464315 5.100402 12.195868 21 C 5.696861 4.549800 3.748258 2.375145 9.922535 22 C 6.680684 5.785671 4.821299 1.342937 8.896355 23 C 8.423451 7.916989 6.777368 2.307311 7.765577 24 C 8.819855 7.955513 6.964312 1.336913 6.853124 25 C 10.240953 9.257336 8.325222 2.434608 5.384239 26 C 11.227889 10.401029 9.384156 3.709658 4.830611 27 C 12.549002 11.623509 10.655268 4.852845 3.507051 28 C 12.961479 11.821736 10.975852 5.054672 2.592740 29 C 12.124714 10.835691 10.092832 4.216636 3.508659 30 C 10.755011 9.517999 8.744564 2.832668 4.830472 31 C 14.365698 13.171417 12.357838 6.452819 1.162934 32 H 2.151631 2.099199 3.122506 8.870307 16.335803 33 H 2.152426 3.232461 2.130958 6.568874 14.007093 34 H 3.910293 4.066586 3.541048 5.858942 13.252174 35 H 6.163453 5.272776 5.822345 7.951498 14.643805 36 H 6.195740 4.693997 4.160061 2.551378 9.720544 37 H 9.156474 8.822574 7.628156 3.342881 7.695205 38 H 11.065904 10.444088 9.335779 4.064748 5.631389 39 H 13.343552 12.517533 11.499174 5.815984 3.487982 40 H 12.631269 11.198017 10.564242 4.859749 3.489913 41 H 10.167959 8.793438 8.129232 2.476043 5.650467 42 H 4.212703 2.498580 2.051538 4.720971 11.907019 43 H 4.005127 3.239675 2.080952 4.564198 11.813988 11 12 13 14 15 11 C 0.000000 12 C 2.088756 0.000000 13 C 3.460681 2.511949 0.000000 14 C 4.247547 3.194049 1.550103 0.000000 15 C 3.960893 3.579154 2.535468 1.560222 0.000000 16 C 4.012911 3.660696 3.533221 2.555380 1.397070 17 C 4.389462 4.603795 4.662863 3.826885 2.396656 18 C 4.760127 5.379297 5.048489 4.357452 2.798279 19 C 4.685199 5.301460 4.399908 3.861107 2.428893 20 C 4.268471 4.461065 3.141559 2.585215 1.395312 21 C 5.595562 4.599352 2.495595 1.476581 2.449498 22 C 6.764011 5.481294 3.541368 2.560417 3.654380 23 C 8.769217 7.148915 5.574432 4.718943 5.891441 24 C 8.955089 7.573965 5.633713 4.780373 5.810333 25 C 10.313229 8.999512 6.953745 6.149718 7.089402 26 C 11.409313 9.951383 8.035842 7.274837 8.305605 27 C 12.675055 11.278479 9.278995 8.537781 9.504752 28 C 12.945628 11.730727 9.569402 8.827063 9.650157 29 C 11.997961 10.943175 8.687737 7.933288 8.632859 30 C 10.656889 9.572638 7.349693 6.559556 7.297889 31 C 14.317633 13.139653 10.943142 10.222329 11.005653 32 H 1.081530 3.132735 4.448405 5.201021 4.706192 33 H 3.149067 1.079616 2.838757 3.303469 3.988307 34 H 4.210897 3.434153 3.764281 2.778143 2.177586 35 H 5.499767 6.308792 6.118354 5.444935 3.885110 36 H 5.861315 5.208792 2.919175 2.197023 2.685081 37 H 9.608376 7.877053 6.485196 5.668294 6.857719 38 H 11.372932 9.770434 8.046837 7.312038 8.444863 39 H 13.537409 12.055829 10.141072 9.422345 10.441870 40 H 12.398291 11.497121 9.168664 8.436081 9.002174 41 H 9.963209 9.044059 6.753082 5.956997 6.551468 42 H 3.750394 3.337024 1.087641 2.183493 2.840784 43 H 4.126520 2.786759 1.092421 2.158495 3.472596 16 17 18 19 20 16 C 0.000000 17 C 1.388522 0.000000 18 C 2.435203 1.397779 0.000000 19 C 2.805167 2.398798 1.385437 0.000000 20 C 2.397960 2.727086 2.373025 1.369839 0.000000 21 C 3.584531 4.729525 5.032344 4.312742 3.017301 22 C 4.565454 5.761424 6.185400 5.563789 4.330966 23 C 6.536051 7.769458 8.370940 7.894527 6.710374 24 C 6.648322 7.778375 8.153106 7.507242 6.358625 25 C 7.963350 9.014151 9.274058 8.560671 7.480420 26 C 9.106137 10.203816 10.554412 9.895949 8.795140 27 C 10.336824 11.377294 11.640885 10.935000 9.885797 28 C 10.557682 11.493238 11.592306 10.801743 9.839420 29 C 9.597413 10.458700 10.446020 9.598464 8.689888 30 C 8.262500 9.174565 9.227537 8.404294 7.433694 31 C 11.921298 12.813204 12.853223 12.039583 11.125991 32 H 4.658852 4.740502 4.936855 4.947294 4.800290 33 H 4.000785 5.100718 6.034034 6.006654 5.071809 34 H 1.083568 2.134898 3.403687 3.887288 3.398287 35 H 3.400411 2.140242 1.090673 2.178282 3.381005 36 H 3.976065 4.902429 4.897567 3.942892 2.710020 37 H 7.400918 8.643485 9.322945 8.913608 7.742043 38 H 9.159113 10.327468 10.810283 10.233006 9.085956 39 H 11.231601 12.302137 12.624072 11.952231 10.885496 40 H 10.002452 10.761867 10.612762 9.708972 8.897659 41 H 7.571066 8.404271 8.346352 7.464916 6.546816 42 H 4.046687 4.993580 5.080525 4.178046 2.941399 43 H 4.385777 5.611299 6.095123 5.467237 4.175851 21 22 23 24 25 21 C 0.000000 22 C 1.380958 0.000000 23 C 3.789723 2.423927 0.000000 24 C 3.523030 2.222021 1.406134 0.000000 25 C 4.800434 3.603087 2.552878 1.469137 0.000000 26 C 6.011410 4.723142 3.019193 2.505400 1.401954 27 C 7.212032 5.982569 4.403335 3.774838 2.421501 28 C 7.409476 6.328123 5.212305 4.260420 2.791500 29 C 6.473185 5.550903 4.966921 3.755075 2.422080 30 C 5.107277 4.166684 3.791598 2.476326 1.402899 31 C 8.789648 7.742411 6.616530 5.690203 4.221305 32 H 6.510923 7.732824 9.799608 9.935140 11.271176 33 H 4.622730 5.257104 6.612620 7.216168 8.664629 34 H 3.903118 4.658062 6.335868 6.674901 8.052160 35 H 6.078931 7.200827 9.348227 9.101336 10.170348 36 H 1.084719 2.090530 4.458251 3.863638 4.920969 37 H 4.838846 3.488650 1.082343 2.238712 2.935813 38 H 6.187753 4.833521 2.716532 2.744113 2.167905 39 H 8.145559 6.871324 5.060519 4.653019 3.406576 40 H 6.961354 6.197604 5.913219 4.625286 3.407815 41 H 4.484368 3.781998 4.064932 2.667192 2.150928 42 H 2.683237 3.842775 6.014516 5.830490 7.023478 43 H 2.807224 3.482392 5.160017 5.363068 6.682828 26 27 28 29 30 26 C 0.000000 27 C 1.386796 0.000000 28 C 2.410243 1.401800 0.000000 29 C 2.795734 2.433018 1.402689 0.000000 30 C 2.421333 2.794526 2.409392 1.385645 0.000000 31 C 3.716296 2.449683 1.429806 2.451331 3.716047 32 H 12.402268 13.649357 13.866581 12.871672 11.546192 33 H 9.503358 10.860417 11.429480 10.751195 9.380019 34 H 9.082927 10.367396 10.725373 9.876536 8.522155 35 H 11.456389 12.503212 12.399205 11.227357 10.056540 36 H 6.239411 7.313870 7.307903 6.225946 4.927437 37 H 2.883745 4.213987 5.255313 5.294403 4.306277 38 H 1.084900 2.131717 3.386931 3.880492 3.411738 39 H 2.150010 1.084832 2.159231 3.414686 3.879328 40 H 3.880719 3.414515 2.159861 1.085013 2.149984 41 H 3.400347 3.879068 3.396950 2.147460 1.084618 42 H 8.182936 9.340056 9.487557 8.513663 7.231281 43 H 7.637556 8.900838 9.307236 8.548682 7.227149 31 32 33 34 35 31 C 0.000000 32 H 15.223218 0.000000 33 H 12.850183 4.165190 0.000000 34 H 12.115415 4.939340 3.520611 0.000000 35 H 13.621837 5.500533 6.987843 4.269392 0.000000 36 H 8.625518 6.675994 5.406759 4.531566 5.892012 37 H 6.586359 10.656144 7.234803 7.093533 10.288049 38 H 4.579325 12.400042 9.217527 9.010865 11.742556 39 H 2.671499 14.532859 11.572360 11.196054 13.493247 40 H 2.673361 13.218254 11.391766 10.380497 11.333304 41 H 4.595726 10.803391 8.961510 7.943542 9.152864 42 H 10.811889 4.593740 3.831117 4.507545 6.114100 43 H 10.684536 5.155649 2.776217 4.418825 7.172040 36 37 38 39 40 36 H 0.000000 37 H 5.538118 0.000000 38 H 6.586295 2.224109 0.000000 39 H 8.311879 4.661729 2.456411 0.000000 40 H 6.558937 6.318751 4.965436 4.308414 0.000000 41 H 4.130069 4.788990 4.305364 4.963886 2.482731 42 H 2.688396 6.986471 8.319367 10.250444 8.887267 43 H 3.386667 5.981731 7.548635 9.694891 9.118606 41 42 43 41 H 0.000000 42 H 6.541507 0.000000 43 H 6.766457 1.784443 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3402392 0.0577833 0.0549290 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1286325320 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0838558973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.002000 -0.001083 0.000561 Rot= 1.000000 0.000018 -0.000007 -0.000076 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2319 24. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2541 366. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59122560 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003424 -0.000002804 0.000020149 2 9 0.000005574 -0.000002718 -0.000000072 3 9 -0.000004823 -0.000012517 -0.000004594 4 8 -0.000014647 -0.000020557 0.000016362 5 1 0.000009329 0.000001890 -0.000015137 6 7 0.000012054 0.000004443 -0.000015059 7 7 0.000006949 -0.000013864 -0.000010353 8 7 0.000008953 -0.000012397 0.000002705 9 7 0.000001492 0.000005473 -0.000013832 10 7 0.000005409 0.000002091 0.000005024 11 6 -0.000008833 0.000018040 -0.000014434 12 6 -0.000014215 0.000005486 0.000022115 13 6 -0.000018760 -0.000002894 0.000008858 14 6 -0.000002068 0.000039038 -0.000001847 15 6 0.000002389 -0.000033061 0.000015074 16 6 0.000012158 0.000019049 0.000007442 17 6 -0.000012202 -0.000002126 -0.000014321 18 6 0.000004457 -0.000000065 0.000006013 19 6 -0.000000758 0.000003705 0.000007422 20 6 0.000013158 0.000020998 -0.000002216 21 6 0.000002202 -0.000017959 -0.000015513 22 6 -0.000001517 0.000005566 0.000000444 23 6 0.000007360 0.000003452 -0.000024157 24 6 -0.000008504 -0.000007548 0.000025514 25 6 0.000000997 0.000006311 -0.000002590 26 6 -0.000000098 -0.000005966 -0.000010434 27 6 -0.000002380 0.000005317 0.000010522 28 6 0.000007176 -0.000005710 -0.000004226 29 6 -0.000002378 0.000007909 0.000005645 30 6 0.000006397 -0.000008468 -0.000004189 31 6 -0.000010991 -0.000003926 -0.000004543 32 1 0.000001205 -0.000000857 -0.000003021 33 1 0.000000715 0.000003177 0.000004749 34 1 -0.000006390 -0.000002685 -0.000000174 35 1 -0.000003662 -0.000000097 0.000000193 36 1 0.000002612 0.000003858 0.000002363 37 1 0.000000966 -0.000002385 -0.000001240 38 1 -0.000003888 0.000000323 0.000001762 39 1 -0.000000143 -0.000000827 -0.000002369 40 1 0.000001414 -0.000002069 -0.000001075 41 1 -0.000000885 0.000001319 0.000001410 42 1 0.000005830 0.000000267 -0.000000660 43 1 0.000001772 0.000003787 0.000002289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039038 RMS 0.000009861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026349 RMS 0.000005404 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= -4.34D-08 DEPred=-2.81D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 4.95D-03 DXMaxT set to 3.84D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00055 0.00376 0.00513 0.00986 0.01165 Eigenvalues --- 0.01307 0.01529 0.01558 0.01748 0.01793 Eigenvalues --- 0.01821 0.01862 0.02013 0.02035 0.02062 Eigenvalues --- 0.02068 0.02123 0.02127 0.02136 0.02165 Eigenvalues --- 0.02166 0.02176 0.02195 0.02200 0.02213 Eigenvalues --- 0.02284 0.02337 0.02368 0.02438 0.02459 Eigenvalues --- 0.02501 0.02549 0.02627 0.03488 0.05457 Eigenvalues --- 0.05528 0.06005 0.06397 0.07188 0.07645 Eigenvalues --- 0.07909 0.08454 0.09378 0.11984 0.12825 Eigenvalues --- 0.15676 0.15779 0.15953 0.15998 0.16001 Eigenvalues --- 0.16003 0.16008 0.16038 0.16081 0.16097 Eigenvalues --- 0.16317 0.16742 0.20405 0.22051 0.22567 Eigenvalues --- 0.22739 0.22996 0.23584 0.23683 0.23843 Eigenvalues --- 0.24024 0.24224 0.24825 0.24989 0.25056 Eigenvalues --- 0.25125 0.25169 0.25691 0.25897 0.26507 Eigenvalues --- 0.27359 0.29002 0.32766 0.33674 0.34377 Eigenvalues --- 0.34692 0.34906 0.35037 0.35263 0.35306 Eigenvalues --- 0.35334 0.35380 0.35394 0.35642 0.35732 Eigenvalues --- 0.35858 0.35963 0.36512 0.37293 0.40282 Eigenvalues --- 0.40930 0.41339 0.41596 0.42144 0.42335 Eigenvalues --- 0.43229 0.44462 0.44764 0.45401 0.45695 Eigenvalues --- 0.46405 0.46544 0.46854 0.47696 0.48551 Eigenvalues --- 0.49197 0.50035 0.51500 0.52255 0.53910 Eigenvalues --- 0.53974 0.54651 0.55854 0.56956 0.58053 Eigenvalues --- 0.60826 0.78797 1.26324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.00751155D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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)= 0.00293599 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000603 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 3.35899 0.00000 0.00011 0.00000 0.00011 3.35910 R2 3.18205 -0.00002 0.00004 -0.00004 0.00000 3.18205 R3 2.55222 -0.00000 -0.00001 0.00000 -0.00001 2.55222 R4 2.60035 -0.00001 0.00013 -0.00002 0.00011 2.60046 R5 1.82762 -0.00001 -0.00001 -0.00000 -0.00002 1.82760 R6 2.66591 0.00002 0.00004 0.00003 0.00007 2.66598 R7 2.56888 0.00000 -0.00000 0.00000 0.00000 2.56888 R8 2.49553 0.00003 -0.00005 0.00002 -0.00003 2.49551 R9 2.55398 0.00001 -0.00002 0.00001 -0.00002 2.55397 R10 2.49499 -0.00000 0.00000 -0.00000 0.00000 2.49500 R11 2.54397 -0.00002 0.00002 -0.00001 0.00001 2.54398 R12 2.71901 0.00001 -0.00002 0.00001 -0.00001 2.71900 R13 2.53778 -0.00000 -0.00007 0.00001 -0.00006 2.53772 R14 2.52640 0.00001 0.00002 -0.00000 0.00002 2.52642 R15 2.19763 0.00000 0.00001 0.00000 0.00001 2.19763 R16 2.04379 0.00000 -0.00001 0.00000 -0.00001 2.04379 R17 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04017 R18 2.92927 -0.00000 -0.00010 0.00003 -0.00007 2.92920 R19 2.05534 0.00000 -0.00002 0.00001 -0.00001 2.05533 R20 2.06438 -0.00000 -0.00000 -0.00000 -0.00001 2.06437 R21 2.94839 -0.00002 0.00009 -0.00008 0.00001 2.94840 R22 2.79033 -0.00001 0.00009 -0.00002 0.00007 2.79041 R23 2.64008 -0.00001 0.00003 -0.00002 0.00001 2.64009 R24 2.63676 0.00001 -0.00002 0.00001 -0.00001 2.63675 R25 2.62393 0.00000 -0.00003 0.00001 -0.00002 2.62391 R26 2.04765 0.00000 -0.00002 0.00001 -0.00001 2.04764 R27 2.64142 0.00000 0.00005 -0.00000 0.00004 2.64146 R28 2.61810 0.00001 -0.00002 0.00001 -0.00001 2.61809 R29 2.06107 0.00000 -0.00001 0.00000 -0.00001 2.06106 R30 2.58862 -0.00000 -0.00006 0.00000 -0.00005 2.58857 R31 2.60963 0.00000 0.00003 -0.00001 0.00002 2.60965 R32 2.04982 0.00000 -0.00002 0.00001 -0.00001 2.04981 R33 2.65721 0.00000 -0.00003 0.00001 -0.00001 2.65719 R34 2.04533 0.00000 -0.00002 0.00000 -0.00002 2.04531 R35 2.77627 -0.00000 0.00006 -0.00001 0.00005 2.77632 R36 2.64931 -0.00000 0.00002 0.00000 0.00002 2.64933 R37 2.65110 -0.00000 0.00003 -0.00000 0.00003 2.65113 R38 2.62067 0.00001 -0.00001 0.00000 -0.00001 2.62066 R39 2.05016 -0.00000 -0.00001 -0.00000 -0.00002 2.05015 R40 2.64902 -0.00000 0.00001 -0.00000 0.00001 2.64903 R41 2.05003 -0.00000 -0.00000 -0.00000 -0.00001 2.05003 R42 2.65070 0.00000 0.00000 0.00000 0.00000 2.65070 R43 2.70194 0.00000 -0.00003 0.00000 -0.00003 2.70191 R44 2.61849 0.00000 -0.00002 0.00000 -0.00002 2.61847 R45 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05037 R46 2.04963 -0.00000 -0.00001 -0.00000 -0.00001 2.04962 A1 1.55083 0.00000 -0.00002 -0.00000 -0.00002 1.55081 A2 1.90283 0.00000 0.00002 -0.00000 0.00002 1.90284 A3 1.78723 0.00000 0.00001 -0.00001 -0.00000 1.78723 A4 1.78472 0.00002 -0.00002 0.00001 -0.00001 1.78471 A5 1.91696 -0.00001 0.00002 -0.00002 0.00000 1.91697 A6 2.11051 0.00001 -0.00003 0.00001 -0.00002 2.11049 A7 2.24795 -0.00000 0.00008 -0.00002 0.00006 2.24801 A8 1.95520 0.00000 0.00007 -0.00000 0.00007 1.95526 A9 2.01096 -0.00001 0.00001 -0.00001 0.00001 2.01096 A10 2.15097 0.00000 0.00002 -0.00001 0.00001 2.15099 A11 2.12122 0.00001 -0.00003 0.00001 -0.00002 2.12120 A12 1.92480 0.00000 -0.00001 0.00001 0.00000 1.92480 A13 2.21982 0.00001 0.00001 0.00001 0.00001 2.21984 A14 2.13856 -0.00001 0.00000 -0.00002 -0.00002 2.13855 A15 1.92936 0.00000 -0.00002 -0.00001 -0.00003 1.92933 A16 1.88106 -0.00000 -0.00001 -0.00000 -0.00001 1.88105 A17 1.91700 0.00000 0.00003 0.00001 0.00004 1.91704 A18 1.92890 0.00000 0.00002 0.00001 0.00003 1.92893 A19 1.89003 -0.00000 -0.00006 0.00002 -0.00005 1.88999 A20 1.91769 -0.00000 0.00004 -0.00002 0.00002 1.91770 A21 1.82799 0.00000 -0.00013 0.00004 -0.00009 1.82790 A22 1.95605 0.00000 -0.00003 -0.00003 -0.00005 1.95600 A23 1.95947 0.00000 0.00010 -0.00000 0.00009 1.95956 A24 1.90606 0.00000 0.00010 -0.00004 0.00006 1.90613 A25 1.93834 0.00000 0.00018 -0.00007 0.00011 1.93845 A26 1.87621 -0.00000 -0.00020 0.00009 -0.00012 1.87609 A27 2.08492 0.00001 -0.00003 0.00003 -0.00001 2.08491 A28 2.12792 -0.00001 0.00005 -0.00003 0.00003 2.12794 A29 2.06565 -0.00000 -0.00002 -0.00000 -0.00002 2.06563 A30 2.07201 0.00001 0.00001 0.00001 0.00002 2.07203 A31 2.13381 0.00000 -0.00007 0.00001 -0.00007 2.13374 A32 2.07574 -0.00001 0.00006 -0.00001 0.00005 2.07579 A33 2.06526 -0.00000 0.00003 -0.00001 0.00002 2.06527 A34 2.09044 0.00001 -0.00003 0.00002 -0.00000 2.09043 A35 2.12671 -0.00001 -0.00000 -0.00001 -0.00001 2.12669 A36 2.07792 0.00000 -0.00002 0.00001 -0.00001 2.07791 A37 2.06166 -0.00000 -0.00002 -0.00000 -0.00003 2.06163 A38 2.14279 0.00000 0.00005 -0.00000 0.00004 2.14284 A39 2.07549 -0.00000 0.00002 -0.00001 0.00001 2.07550 A40 2.04776 -0.00001 0.00001 -0.00002 -0.00001 2.04775 A41 2.08939 0.00001 -0.00005 0.00003 -0.00002 2.08937 A42 2.14494 0.00000 0.00003 -0.00000 0.00003 2.14497 A43 2.22090 0.00002 -0.00004 0.00005 0.00000 2.22090 A44 2.04755 -0.00001 -0.00006 -0.00000 -0.00006 2.04748 A45 2.01470 -0.00001 0.00010 -0.00004 0.00006 2.01476 A46 1.96840 -0.00000 -0.00004 0.00000 -0.00004 1.96837 A47 2.19499 0.00001 -0.00005 0.00003 -0.00002 2.19496 A48 2.11830 -0.00000 0.00009 -0.00003 0.00006 2.11836 A49 1.95186 0.00001 0.00003 0.00002 0.00005 1.95191 A50 2.10170 -0.00001 -0.00009 -0.00002 -0.00010 2.10160 A51 2.22952 -0.00000 0.00006 0.00000 0.00007 2.22958 A52 1.99840 -0.00001 -0.00004 -0.00001 -0.00005 1.99835 A53 2.09955 -0.00000 -0.00003 -0.00001 -0.00003 2.09952 A54 2.18516 0.00001 0.00007 0.00002 0.00009 2.18524 A55 2.12082 -0.00000 0.00012 -0.00001 0.00011 2.12093 A56 2.07896 -0.00000 -0.00005 0.00000 -0.00005 2.07891 A57 2.08341 0.00000 -0.00007 0.00000 -0.00007 2.08334 A58 2.10355 -0.00000 0.00003 -0.00000 0.00003 2.10358 A59 2.10825 0.00000 0.00008 0.00001 0.00010 2.10835 A60 2.07132 -0.00000 -0.00011 -0.00001 -0.00012 2.07120 A61 2.08758 -0.00000 0.00002 -0.00000 0.00002 2.08760 A62 2.10133 -0.00000 -0.00001 -0.00001 -0.00001 2.10132 A63 2.09427 0.00000 -0.00002 0.00001 -0.00001 2.09426 A64 2.10049 0.00000 -0.00004 0.00001 -0.00003 2.10045 A65 2.09073 -0.00000 0.00001 -0.00000 0.00001 2.09074 A66 2.09197 -0.00000 0.00003 -0.00000 0.00002 2.09199 A67 2.08669 -0.00000 0.00002 -0.00001 0.00001 2.08670 A68 2.09374 0.00000 -0.00001 0.00001 0.00000 2.09374 A69 2.10276 0.00000 -0.00001 -0.00000 -0.00001 2.10275 A70 2.10465 0.00000 0.00004 0.00000 0.00004 2.10469 A71 2.07942 0.00000 -0.00004 0.00001 -0.00003 2.07939 A72 2.09912 -0.00000 0.00000 -0.00001 -0.00001 2.09911 A73 3.14183 0.00000 -0.00000 0.00001 0.00001 3.14183 A74 3.14133 0.00001 -0.00022 0.00011 -0.00011 3.14122 D1 -0.00834 0.00000 -0.00010 0.00023 0.00013 -0.00821 D2 3.07482 0.00000 -0.00012 0.00021 0.00009 3.07492 D3 0.00138 -0.00000 0.00014 -0.00024 -0.00010 0.00129 D4 3.12836 0.00000 0.00042 -0.00003 0.00039 3.12875 D5 -2.88533 0.00001 -0.00096 0.00047 -0.00049 -2.88582 D6 -0.82096 0.00001 -0.00094 0.00044 -0.00050 -0.82145 D7 1.29281 0.00001 -0.00115 0.00053 -0.00062 1.29220 D8 0.00326 0.00001 -0.00012 0.00002 -0.00010 0.00317 D9 3.13562 -0.00000 -0.00000 0.00006 0.00006 3.13567 D10 -0.01065 -0.00000 0.00017 -0.00015 0.00002 -0.01063 D11 3.13049 -0.00000 -0.00006 0.00005 -0.00001 3.13048 D12 -0.01167 0.00000 0.00009 -0.00020 -0.00011 -0.01179 D13 -3.03093 0.00000 -0.00049 0.00001 -0.00048 -3.03141 D14 0.00519 -0.00000 0.00002 0.00011 0.00013 0.00533 D15 -3.12733 0.00000 -0.00009 0.00007 -0.00002 -3.12735 D16 0.01480 0.00000 -0.00017 0.00023 0.00006 0.01486 D17 -3.12637 -0.00000 0.00005 0.00005 0.00009 -3.12627 D18 3.02166 0.00000 0.00045 0.00001 0.00046 3.02212 D19 -0.11950 -0.00000 0.00066 -0.00018 0.00049 -0.11902 D20 1.75534 0.00000 0.00025 -0.00012 0.00013 1.75547 D21 -0.35440 -0.00000 0.00024 -0.00012 0.00011 -0.35428 D22 -2.44326 0.00000 0.00018 -0.00010 0.00008 -2.44318 D23 -1.23842 0.00000 -0.00044 0.00013 -0.00031 -1.23873 D24 2.93502 -0.00000 -0.00044 0.00013 -0.00032 2.93470 D25 0.84617 0.00000 -0.00051 0.00015 -0.00036 0.84581 D26 0.01321 -0.00000 0.00003 -0.00016 -0.00013 0.01309 D27 -3.07285 -0.00000 0.00005 -0.00014 -0.00009 -3.07294 D28 -0.01236 0.00000 0.00007 -0.00002 0.00005 -0.01231 D29 -3.14108 0.00000 -0.00024 0.00001 -0.00023 -3.14130 D30 1.20727 0.00000 -0.00001 -0.00009 -0.00011 1.20717 D31 -0.89073 -0.00000 0.00004 -0.00007 -0.00003 -0.89076 D32 -2.95691 0.00000 0.00012 -0.00010 0.00001 -2.95689 D33 -2.99488 -0.00000 -0.00002 -0.00009 -0.00012 -2.99500 D34 1.19030 -0.00000 0.00003 -0.00007 -0.00004 1.19026 D35 -0.87588 0.00000 0.00011 -0.00011 0.00000 -0.87588 D36 -0.89352 -0.00000 -0.00000 -0.00010 -0.00011 -0.89362 D37 -2.99153 -0.00000 0.00005 -0.00008 -0.00003 -2.99155 D38 1.22549 0.00000 0.00013 -0.00012 0.00001 1.22550 D39 -0.08546 -0.00000 0.00027 -0.00001 0.00026 -0.08519 D40 -3.12131 -0.00000 0.00032 -0.00002 0.00030 -3.12101 D41 1.93200 0.00000 0.00015 0.00001 0.00016 1.93216 D42 -1.10385 0.00000 0.00020 -0.00000 0.00020 -1.10365 D43 -2.24657 0.00000 0.00031 -0.00005 0.00026 -2.24631 D44 1.00076 -0.00000 0.00035 -0.00006 0.00030 1.00106 D45 0.14715 -0.00000 0.00009 0.00019 0.00028 0.14743 D46 -3.00387 -0.00000 0.00019 0.00009 0.00028 -3.00359 D47 -1.89288 -0.00000 0.00008 0.00019 0.00026 -1.89262 D48 1.23928 -0.00000 0.00018 0.00008 0.00026 1.23954 D49 2.30618 -0.00000 -0.00002 0.00022 0.00020 2.30638 D50 -0.84484 -0.00000 0.00008 0.00012 0.00020 -0.84464 D51 -3.06572 -0.00000 0.00015 -0.00006 0.00010 -3.06562 D52 0.01376 0.00000 0.00010 0.00001 0.00011 0.01387 D53 -0.02610 -0.00000 0.00011 -0.00005 0.00006 -0.02603 D54 3.05338 0.00000 0.00006 0.00002 0.00008 3.05346 D55 0.01718 0.00000 -0.00013 -0.00005 -0.00018 0.01700 D56 3.10821 0.00001 -0.00036 0.00017 -0.00019 3.10801 D57 -3.01979 0.00000 -0.00009 -0.00006 -0.00015 -3.01994 D58 0.07123 0.00000 -0.00031 0.00015 -0.00016 0.07107 D59 3.13636 -0.00000 0.00010 -0.00002 0.00008 3.13644 D60 -0.04780 -0.00000 0.00009 -0.00006 0.00003 -0.04776 D61 0.05478 -0.00000 0.00015 -0.00009 0.00007 0.05485 D62 -3.12938 -0.00000 0.00015 -0.00012 0.00002 -3.12936 D63 -3.10532 0.00000 -0.00011 0.00003 -0.00008 -3.10541 D64 0.07826 0.00000 -0.00012 0.00002 -0.00010 0.07816 D65 0.07943 0.00000 -0.00010 0.00007 -0.00004 0.07940 D66 -3.02017 0.00000 -0.00011 0.00006 -0.00005 -3.02022 D67 -0.03492 -0.00000 -0.00009 0.00004 -0.00005 -0.03498 D68 3.06263 -0.00000 -0.00009 0.00005 -0.00004 3.06259 D69 3.04977 0.00000 0.00007 0.00007 0.00014 3.04991 D70 -0.04010 -0.00000 0.00030 -0.00015 0.00015 -0.03994 D71 0.06181 -0.00000 0.00021 -0.00008 0.00014 0.06194 D72 3.14030 0.00000 0.00019 -0.00010 0.00009 3.14039 D73 -3.07051 -0.00000 0.00011 0.00002 0.00014 -3.07037 D74 0.00799 0.00000 0.00009 0.00000 0.00009 0.00808 D75 0.00590 0.00000 -0.00016 0.00021 0.00005 0.00595 D76 3.13388 0.00000 0.00018 0.00017 0.00034 3.13423 D77 -3.11975 -0.00000 -0.00046 -0.00002 -0.00048 -3.12023 D78 0.00823 -0.00000 -0.00013 -0.00006 -0.00019 0.00804 D79 -2.98877 -0.00001 -0.00458 -0.00050 -0.00509 -2.99386 D80 0.14988 -0.00001 -0.00456 -0.00049 -0.00505 0.14483 D81 0.16717 -0.00001 -0.00493 -0.00046 -0.00540 0.16177 D82 -2.97737 -0.00001 -0.00491 -0.00045 -0.00536 -2.98273 D83 -3.14036 -0.00000 -0.00010 -0.00001 -0.00011 -3.14047 D84 0.01342 -0.00000 -0.00045 -0.00005 -0.00050 0.01292 D85 0.00419 -0.00000 -0.00012 -0.00003 -0.00015 0.00404 D86 -3.12522 -0.00000 -0.00047 -0.00007 -0.00054 -3.12576 D87 3.14043 0.00000 0.00011 0.00002 0.00013 3.14056 D88 0.00105 0.00000 0.00002 0.00000 0.00002 0.00107 D89 -0.00404 0.00000 0.00014 0.00003 0.00017 -0.00387 D90 3.13976 0.00000 0.00004 0.00002 0.00006 3.13982 D91 -0.00151 0.00000 0.00001 0.00000 0.00001 -0.00150 D92 -3.13907 -0.00000 -0.00008 -0.00001 -0.00009 -3.13915 D93 3.12815 0.00000 0.00035 0.00004 0.00040 3.12855 D94 -0.00940 0.00000 0.00026 0.00003 0.00030 -0.00910 D95 -0.00136 0.00000 0.00009 0.00002 0.00011 -0.00125 D96 -3.14115 -0.00000 0.00007 0.00001 0.00008 -3.14107 D97 3.13621 0.00000 0.00018 0.00003 0.00021 3.13642 D98 -0.00358 0.00000 0.00016 0.00002 0.00018 -0.00340 D99 0.00151 0.00000 -0.00008 -0.00001 -0.00009 0.00142 D100 3.14141 -0.00000 -0.00001 -0.00001 -0.00001 3.14140 D101 3.14130 0.00000 -0.00006 -0.00001 -0.00007 3.14123 D102 -0.00198 0.00000 0.00001 -0.00000 0.00001 -0.00197 D103 0.00121 -0.00000 -0.00004 -0.00001 -0.00005 0.00117 D104 3.14057 -0.00000 0.00006 0.00000 0.00006 3.14063 D105 -3.13868 -0.00000 -0.00011 -0.00002 -0.00013 -3.13880 D106 0.00068 -0.00000 -0.00001 -0.00000 -0.00002 0.00066 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.017995 0.000006 NO RMS Displacement 0.002936 0.000004 NO Predicted change in Energy=-5.037640D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175955 5.337677 7.760200 2 9 0 -0.062833 7.408545 1.229936 3 9 0 2.947017 10.139093 4.858539 4 8 0 2.658208 5.910344 5.073884 5 1 0 1.709428 5.734269 5.009524 6 7 0 4.863182 6.185802 1.582356 7 7 0 4.827351 8.203941 2.605318 8 7 0 4.671295 7.209366 3.506997 9 7 0 1.849073 7.718674 8.777837 10 7 0 -0.031665 9.144151 16.000702 11 6 0 4.941692 7.538335 1.470825 12 6 0 4.684212 6.018170 2.879954 13 6 0 4.373423 7.500058 4.884317 14 6 0 2.862167 7.303173 5.167243 15 6 0 2.034066 8.089499 4.104111 16 6 0 1.298363 7.385087 3.147889 17 6 0 0.641095 8.097708 2.153838 18 6 0 0.650439 9.495045 2.119056 19 6 0 1.412207 10.186117 3.047253 20 6 0 2.100571 9.479125 3.997357 21 6 0 2.497302 7.834470 6.495777 22 6 0 2.161688 7.109831 7.622425 23 6 0 1.769693 5.494620 9.386772 24 6 0 1.637697 6.842421 9.765192 25 6 0 1.282757 7.313506 11.110754 26 6 0 1.226617 6.436643 12.203209 27 6 0 0.887896 6.903386 13.464404 28 6 0 0.601612 8.263612 13.645740 29 6 0 0.657916 9.150495 12.560471 30 6 0 0.997266 8.673313 11.304635 31 6 0 0.252586 8.749087 14.944506 32 1 0 5.095266 8.047653 0.529172 33 1 0 4.561082 5.083651 3.406334 34 1 0 1.269798 6.302192 3.122717 35 1 0 0.021443 9.995168 1.381631 36 1 0 2.496227 8.912318 6.617624 37 1 0 1.628864 4.616432 10.003534 38 1 0 1.457187 5.383422 12.082568 39 1 0 0.847296 6.223422 14.308710 40 1 0 0.434947 10.202070 12.707866 41 1 0 1.043414 9.348717 10.457236 42 1 0 4.666468 8.529538 5.077301 43 1 0 4.934730 6.825857 5.535287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.207289 0.000000 3 F 5.662841 5.448105 0.000000 4 O 2.788693 4.942125 4.244066 0.000000 5 H 2.818005 4.497710 4.577871 0.967124 0.000000 6 N 6.790160 5.087723 5.480290 4.138667 4.679267 7 N 6.466697 5.141811 3.515320 4.007441 4.647680 8 N 5.274436 5.257056 3.658292 2.862710 3.634028 9 N 2.609900 7.792456 4.735484 4.200478 4.261167 10 N 9.341772 14.872418 11.576280 11.708470 11.638930 11 C 7.214460 5.012000 4.713733 4.565818 5.120994 12 C 5.529126 5.214416 4.890261 2.988252 3.669470 13 C 4.216096 5.748324 2.999967 2.346293 3.198525 14 C 3.325281 4.906028 2.853934 1.410775 1.953240 15 C 4.578171 3.622370 2.367166 2.465508 2.544067 16 C 5.122058 2.352009 3.637160 2.780917 2.521877 17 C 6.434662 1.350575 4.098773 4.168930 3.857736 18 C 7.171710 2.377556 3.632332 5.060852 4.860011 19 C 6.804598 3.632256 2.374576 4.893055 4.874198 20 C 5.596094 4.077527 1.376105 3.769094 3.898901 21 C 2.817092 5.870671 2.862530 2.397901 2.690825 22 C 1.777559 6.775075 4.175193 2.860133 2.987301 23 C 1.683870 8.576435 6.592581 4.423041 4.384218 24 C 2.563975 8.721404 6.054552 4.890662 4.883597 25 C 3.990979 9.972472 7.060021 6.348584 6.316727 26 C 4.674323 11.091438 8.403100 7.290660 7.244000 27 C 6.053798 12.281745 9.421820 8.632552 8.574773 28 C 6.758641 12.462937 9.286186 9.123824 9.066921 29 C 6.315427 11.486291 8.095496 8.399328 8.354225 30 C 5.007873 10.208967 6.892183 7.015339 6.983808 31 C 8.182378 13.783540 10.531800 10.548680 10.484054 32 H 8.255550 5.244569 5.266167 5.582271 6.073648 33 H 4.970866 5.614484 5.501963 2.661780 3.335484 34 H 4.822620 2.565646 4.532985 2.426578 2.018874 35 H 8.186592 2.592437 4.546272 6.105002 5.845183 36 H 3.766445 6.151202 2.191476 3.379529 3.647607 37 H 2.419101 9.361290 7.662134 5.199539 5.118221 38 H 4.381961 11.144110 8.776251 7.130339 7.086230 39 H 6.740390 13.163859 10.442559 9.415913 9.351866 40 H 7.153518 11.823470 8.241747 9.035457 8.991664 41 H 4.964382 9.493740 5.966054 6.588660 6.571558 42 H 4.856808 6.198800 2.365383 3.300499 4.069670 43 H 3.843924 6.622024 3.922566 2.496719 3.445369 6 7 8 9 10 6 N 0.000000 7 N 2.262879 0.000000 8 N 2.188321 1.351502 0.000000 9 N 7.950440 6.870633 6.000506 0.000000 10 N 15.511288 14.280418 13.489028 7.598615 0.000000 11 C 1.359392 1.320295 2.080224 7.936576 15.441187 12 C 1.320565 2.207602 1.346216 6.761268 14.288642 13 C 3.587489 2.428031 1.438832 4.645388 12.069874 14 C 4.254879 3.352131 2.457266 3.772981 11.363420 15 C 4.241133 3.172052 2.843616 4.692062 12.120578 16 C 4.073956 3.663149 3.396543 5.666646 13.040632 17 C 4.669903 4.211871 4.343121 6.743904 13.902636 18 C 5.383897 4.398863 4.828871 6.995111 13.902823 19 C 5.482488 3.973353 4.437800 6.254496 13.075256 20 C 4.930540 3.316503 3.464229 5.100532 12.195857 21 C 5.697122 4.549868 3.748307 2.375165 9.922426 22 C 6.680894 5.785689 4.821284 1.342905 8.896335 23 C 8.423558 7.916932 6.777271 2.307275 7.765825 24 C 8.820074 7.955590 6.964364 1.336925 6.853198 25 C 10.241168 9.257400 8.325271 2.434620 5.384288 26 C 11.228983 10.402314 9.385468 3.710018 4.830613 27 C 12.549936 11.624564 10.656344 4.853088 3.507054 28 C 12.961617 11.821647 10.975785 5.054661 2.592727 29 C 12.124053 10.834445 10.091609 4.216312 3.508669 30 C 10.754336 9.516721 8.743271 2.832247 4.830469 31 C 14.365761 13.171227 12.357683 6.452777 1.162938 32 H 2.151638 2.099187 3.122486 8.870539 16.335727 33 H 2.152417 3.232451 2.130949 6.568971 14.007108 34 H 3.911351 4.067005 3.541301 5.858529 13.251907 35 H 6.163927 5.272822 5.822285 7.951511 14.643917 36 H 6.195990 4.694096 4.160164 2.551492 9.720398 37 H 9.156418 8.822366 7.627889 3.342863 7.695688 38 H 11.067930 10.446606 9.338360 4.065491 5.631300 39 H 13.344994 12.519292 11.500959 5.816347 3.487989 40 H 12.629991 11.195857 10.562145 4.859233 3.489941 41 H 10.166522 8.790979 8.126756 2.475179 5.650456 42 H 4.212652 2.498518 2.051519 4.721142 11.906759 43 H 4.005054 3.239655 2.080970 4.564266 11.813741 11 12 13 14 15 11 C 0.000000 12 C 2.088741 0.000000 13 C 3.460682 2.511982 0.000000 14 C 4.247732 3.194178 1.550066 0.000000 15 C 3.961346 3.579418 2.535498 1.560227 0.000000 16 C 4.013711 3.661178 3.533326 2.555383 1.397074 17 C 4.390278 4.604184 4.662936 3.826886 2.396665 18 C 4.760649 5.379493 5.048490 4.357463 2.798290 19 C 4.685418 5.301489 4.399831 3.861102 2.428881 20 C 4.268723 4.461166 3.141538 2.585233 1.395306 21 C 5.595791 4.599532 2.495689 1.476620 2.449427 22 C 6.764187 5.481413 3.541368 2.560464 3.654391 23 C 8.769297 7.148931 5.574343 4.718983 5.891503 24 C 8.955289 7.574110 5.633793 4.780456 5.810348 25 C 10.313417 8.999659 6.953814 6.149794 7.089406 26 C 11.410503 9.952546 8.037377 7.275351 8.305378 27 C 12.676054 11.279459 9.280238 8.538176 9.504507 28 C 12.945689 11.730805 9.569332 8.827087 9.650126 29 C 11.997084 10.942345 8.686327 7.932915 8.633048 30 C 10.656007 9.571761 7.348160 6.559171 7.298174 31 C 14.317602 13.139659 10.942979 10.222302 11.005585 32 H 1.081526 3.132720 4.448393 5.201219 4.706684 33 H 3.149053 1.079613 2.838780 3.303542 3.988461 34 H 4.211841 3.434796 3.764386 2.778073 2.177546 35 H 5.500258 6.308953 6.118342 5.444943 3.885116 36 H 5.861541 5.208987 2.919366 2.197013 2.684841 37 H 9.608303 7.876892 6.484929 5.668274 6.857812 38 H 11.375170 9.772650 8.049807 7.313079 8.444609 39 H 13.538994 12.057385 10.143104 9.422950 10.441480 40 H 12.396666 11.495614 9.166264 8.435402 9.002486 41 H 9.961407 9.042298 6.750106 5.956185 6.552040 42 H 3.750320 3.337007 1.087633 2.183475 2.840822 43 H 4.126442 2.786739 1.092417 2.158426 3.472593 16 17 18 19 20 16 C 0.000000 17 C 1.388513 0.000000 18 C 2.435206 1.397801 0.000000 19 C 2.805148 2.398803 1.385431 0.000000 20 C 2.397943 2.727076 2.373004 1.369810 0.000000 21 C 3.584377 4.729401 5.032306 4.312771 3.017348 22 C 4.565367 5.761385 6.185483 5.563943 4.331098 23 C 6.536030 7.769501 8.371131 7.894774 6.710556 24 C 6.648183 7.778282 8.153189 7.507453 6.358804 25 C 7.963202 9.014047 9.274134 8.560882 7.480585 26 C 9.105137 10.202541 10.553481 9.895683 8.795255 27 C 10.335908 11.376125 11.640017 10.934727 9.885848 28 C 10.557564 11.493168 11.592379 10.801899 9.839495 29 C 9.598101 10.459763 10.447100 9.599103 8.690004 30 C 8.263334 9.175798 9.228781 8.405065 7.433904 31 C 11.921171 12.813135 12.853284 12.039702 11.126009 32 H 4.659736 4.741485 4.937526 4.947593 4.800585 33 H 4.001092 5.100939 6.034121 6.006623 5.071845 34 H 1.083564 2.134918 3.403711 3.887267 3.398247 35 H 3.400399 2.140239 1.090667 2.178298 3.380990 36 H 3.975723 4.902090 4.897307 3.942742 2.709910 37 H 7.400984 8.643651 9.323260 8.913932 7.742252 38 H 9.157531 10.325359 10.808693 10.232537 9.086218 39 H 11.230176 12.300260 12.622596 11.951673 10.885509 40 H 10.003702 10.763752 10.614576 9.709931 8.897749 41 H 7.572807 8.406742 8.348718 7.466264 6.547108 42 H 4.046792 4.993670 5.080542 4.177986 2.941398 43 H 4.385838 5.611337 6.095109 5.467159 4.175826 21 22 23 24 25 21 C 0.000000 22 C 1.380969 0.000000 23 C 3.789745 2.423940 0.000000 24 C 3.523089 2.222054 1.406126 0.000000 25 C 4.800472 3.603115 2.552952 1.469163 0.000000 26 C 6.011934 4.723465 3.019049 2.505509 1.401963 27 C 7.212411 5.982798 4.403324 3.774929 2.421525 28 C 7.409438 6.328141 5.212536 4.260506 2.791562 29 C 6.472694 5.550669 4.967276 3.755098 2.422114 30 C 5.106749 4.166416 3.791956 2.476329 1.402915 31 C 8.789556 7.742396 6.616765 5.690273 4.221351 32 H 6.511162 7.733022 9.799719 9.935362 11.271382 33 H 4.622862 5.257178 6.612593 7.216268 8.664741 34 H 3.902842 4.657803 6.335650 6.674554 8.051811 35 H 6.078897 7.200926 9.348455 9.101439 10.170450 36 H 1.084714 2.090574 4.458329 3.863771 4.921069 37 H 4.838834 3.488642 1.082332 2.238730 2.935972 38 H 6.188837 4.834219 2.716125 2.744356 2.167964 39 H 8.146160 6.871663 5.060379 4.653112 3.406587 40 H 6.960524 6.197200 5.913654 4.625277 3.407837 41 H 4.483290 3.781441 4.065395 2.667137 2.150920 42 H 2.683370 3.842805 6.014447 5.830621 7.023588 43 H 2.807293 3.482319 5.159805 5.363096 6.682854 26 27 28 29 30 26 C 0.000000 27 C 1.386792 0.000000 28 C 2.410258 1.401805 0.000000 29 C 2.795720 2.433000 1.402691 0.000000 30 C 2.421308 2.794496 2.409392 1.385635 0.000000 31 C 3.716294 2.449681 1.429790 2.451336 3.716040 32 H 12.403425 13.650330 13.866648 12.870838 11.545374 33 H 9.504433 10.861330 11.429566 10.750448 9.379212 34 H 9.081590 10.366184 10.725095 9.877167 8.522926 35 H 11.455222 12.502130 12.399325 11.228759 10.058108 36 H 6.240164 7.314433 7.307859 6.225234 4.926670 37 H 2.883321 4.213883 5.255743 5.295129 4.306979 38 H 1.084892 2.131631 3.386888 3.880472 3.411757 39 H 2.149995 1.084828 2.159228 3.414669 3.879294 40 H 3.880704 3.414503 2.159862 1.085012 2.149967 41 H 3.400318 3.879032 3.396940 2.147439 1.084613 42 H 8.184825 9.341599 9.487461 8.511868 7.229344 43 H 7.639553 8.902458 9.307121 8.546829 7.225101 31 32 33 34 35 31 C 0.000000 32 H 15.223187 0.000000 33 H 12.850213 4.165180 0.000000 34 H 12.115144 4.940375 3.521055 0.000000 35 H 13.621958 5.501198 6.987900 4.269408 0.000000 36 H 8.625401 6.676219 5.406912 4.531143 5.891752 37 H 6.586819 10.656114 7.234587 7.093403 10.288432 38 H 4.579242 12.402205 9.219601 9.008783 11.740511 39 H 2.671498 14.534398 11.573810 11.194246 13.491385 40 H 2.673382 13.216682 11.390422 10.381768 11.335670 41 H 4.595711 10.801700 8.959910 7.945296 9.155814 42 H 10.811674 4.593643 3.831106 4.507642 6.114107 43 H 10.684320 5.155555 2.776209 4.418874 7.172014 36 37 38 39 40 36 H 0.000000 37 H 5.538172 0.000000 38 H 6.587740 2.222640 0.000000 39 H 8.312758 4.661309 2.456273 0.000000 40 H 6.557697 6.319668 4.965414 4.308407 0.000000 41 H 4.128405 4.789898 4.305401 4.963848 2.482696 42 H 2.688692 6.986216 8.322938 10.252959 8.884181 43 H 3.386897 5.981266 7.552536 9.697577 9.115522 41 42 43 41 H 0.000000 42 H 6.537682 0.000000 43 H 6.762599 1.784445 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401927 0.0577811 0.0549307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0998342672 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0550604427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.004516 -0.002465 0.001295 Rot= 1.000000 0.000040 -0.000017 -0.000170 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36226875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2873 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2163. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3120 3035. Error on total polarization charges = 0.01001 SCF Done: E(RAPFD) = -1753.59122567 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018747 0.000018646 0.000015127 2 9 0.000007750 -0.000002834 -0.000001575 3 9 -0.000022864 -0.000032474 -0.000024885 4 8 -0.000004385 -0.000005772 0.000036168 5 1 0.000002354 0.000001950 -0.000015888 6 7 0.000017652 0.000009998 -0.000026155 7 7 0.000032826 -0.000018990 -0.000013800 8 7 0.000012110 -0.000015640 0.000001820 9 7 -0.000000334 0.000009869 -0.000007921 10 7 0.000011538 0.000000622 -0.000000048 11 6 -0.000031299 0.000024183 -0.000020297 12 6 -0.000013348 0.000005854 0.000042247 13 6 -0.000029720 0.000000965 0.000009650 14 6 -0.000033966 0.000025520 0.000002821 15 6 0.000002455 -0.000037122 0.000008546 16 6 0.000019131 0.000016491 0.000015449 17 6 -0.000015500 0.000015950 -0.000013572 18 6 0.000006213 -0.000021622 0.000003704 19 6 -0.000014176 0.000014088 -0.000003821 20 6 0.000045810 0.000034350 0.000034257 21 6 0.000015858 -0.000032925 -0.000027663 22 6 0.000009424 -0.000014670 -0.000005104 23 6 0.000019129 -0.000003239 -0.000031816 24 6 -0.000018204 -0.000002092 0.000033967 25 6 0.000000916 0.000013166 -0.000008097 26 6 -0.000000477 -0.000006165 -0.000011086 27 6 -0.000003004 0.000012410 0.000009809 28 6 0.000014169 -0.000011335 -0.000014617 29 6 -0.000002668 0.000006491 0.000013047 30 6 0.000007417 -0.000015098 -0.000009110 31 6 -0.000023552 0.000000605 0.000007614 32 1 0.000002152 -0.000001587 -0.000005869 33 1 0.000003447 0.000000797 0.000005329 34 1 -0.000009574 -0.000004332 -0.000005974 35 1 -0.000005714 0.000004679 -0.000000010 36 1 0.000002700 0.000007241 0.000007061 37 1 0.000002788 -0.000003582 -0.000000671 38 1 -0.000002609 -0.000002057 0.000000035 39 1 -0.000000131 -0.000001976 -0.000000961 40 1 0.000001294 -0.000001239 -0.000000970 41 1 -0.000001052 0.000002822 0.000001430 42 1 0.000007217 0.000004675 0.000001581 43 1 0.000006974 0.000003378 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045810 RMS 0.000015672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045834 RMS 0.000008704 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= -6.52D-08 DEPred=-5.04D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.07D-02 DXMaxT set to 3.84D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00030 0.00334 0.00512 0.00965 0.01103 Eigenvalues --- 0.01297 0.01540 0.01573 0.01773 0.01794 Eigenvalues --- 0.01821 0.01862 0.02010 0.02026 0.02062 Eigenvalues --- 0.02063 0.02123 0.02127 0.02162 0.02165 Eigenvalues --- 0.02166 0.02179 0.02195 0.02200 0.02220 Eigenvalues --- 0.02262 0.02306 0.02391 0.02461 0.02496 Eigenvalues --- 0.02533 0.02553 0.03065 0.03648 0.05476 Eigenvalues --- 0.05537 0.06060 0.06290 0.07115 0.07713 Eigenvalues --- 0.08075 0.08455 0.09404 0.11976 0.12881 Eigenvalues --- 0.15728 0.15786 0.15933 0.15982 0.16000 Eigenvalues --- 0.16003 0.16006 0.16018 0.16068 0.16094 Eigenvalues --- 0.16392 0.17020 0.20613 0.22040 0.22595 Eigenvalues --- 0.22836 0.22980 0.23330 0.23688 0.23808 Eigenvalues --- 0.24019 0.24257 0.24873 0.25006 0.25046 Eigenvalues --- 0.25144 0.25188 0.25674 0.25899 0.26693 Eigenvalues --- 0.27757 0.29230 0.32649 0.33346 0.34333 Eigenvalues --- 0.34466 0.34912 0.34957 0.35255 0.35297 Eigenvalues --- 0.35309 0.35382 0.35405 0.35625 0.35732 Eigenvalues --- 0.35890 0.35935 0.36468 0.37196 0.40335 Eigenvalues --- 0.40963 0.41311 0.41612 0.42326 0.42639 Eigenvalues --- 0.43233 0.44230 0.44565 0.45373 0.45768 Eigenvalues --- 0.46416 0.46575 0.46791 0.47680 0.48645 Eigenvalues --- 0.49273 0.50446 0.51497 0.52258 0.53881 Eigenvalues --- 0.54112 0.54659 0.55967 0.57026 0.59545 Eigenvalues --- 0.62050 0.78713 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.26934294D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 2.35502 -1.35502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00415706 RMS(Int)= 0.00000723 Iteration 2 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35910 -0.00002 0.00015 -0.00004 0.00011 3.35920 R2 3.18205 -0.00002 0.00000 -0.00004 -0.00004 3.18201 R3 2.55222 -0.00000 -0.00001 0.00001 -0.00000 2.55222 R4 2.60046 -0.00005 0.00015 -0.00004 0.00011 2.60057 R5 1.82760 -0.00000 -0.00002 -0.00001 -0.00003 1.82757 R6 2.66598 0.00000 0.00010 0.00002 0.00011 2.66609 R7 2.56888 0.00000 0.00000 0.00001 0.00001 2.56889 R8 2.49551 0.00004 -0.00004 0.00003 -0.00001 2.49549 R9 2.55397 0.00002 -0.00002 0.00002 -0.00001 2.55396 R10 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49500 R11 2.54398 -0.00002 0.00001 -0.00001 -0.00000 2.54398 R12 2.71900 0.00002 -0.00002 0.00002 0.00000 2.71900 R13 2.53772 0.00000 -0.00008 0.00002 -0.00006 2.53766 R14 2.52642 0.00001 0.00003 0.00000 0.00003 2.52646 R15 2.19763 -0.00000 0.00001 0.00000 0.00001 2.19764 R16 2.04379 0.00000 -0.00001 0.00000 -0.00000 2.04378 R17 2.04017 0.00000 -0.00001 -0.00000 -0.00001 2.04017 R18 2.92920 0.00001 -0.00010 0.00006 -0.00003 2.92917 R19 2.05533 0.00001 -0.00002 0.00001 -0.00001 2.05531 R20 2.06437 0.00000 -0.00001 0.00000 -0.00001 2.06436 R21 2.94840 -0.00002 0.00001 -0.00005 -0.00004 2.94836 R22 2.79041 -0.00004 0.00010 -0.00005 0.00005 2.79046 R23 2.64009 -0.00001 0.00001 -0.00002 -0.00001 2.64008 R24 2.63675 0.00001 -0.00002 0.00002 0.00001 2.63675 R25 2.62391 0.00001 -0.00002 0.00001 -0.00001 2.62390 R26 2.04764 0.00001 -0.00001 0.00001 -0.00001 2.04763 R27 2.64146 -0.00001 0.00006 -0.00002 0.00004 2.64150 R28 2.61809 0.00001 -0.00001 0.00002 0.00000 2.61809 R29 2.06106 0.00001 -0.00001 0.00001 -0.00001 2.06105 R30 2.58857 0.00002 -0.00007 0.00001 -0.00006 2.58851 R31 2.60965 -0.00001 0.00003 -0.00003 0.00000 2.60965 R32 2.04981 0.00001 -0.00001 0.00001 -0.00001 2.04980 R33 2.65719 0.00001 -0.00002 0.00003 0.00001 2.65720 R34 2.04531 0.00000 -0.00003 0.00000 -0.00002 2.04529 R35 2.77632 -0.00001 0.00007 -0.00001 0.00006 2.77637 R36 2.64933 -0.00000 0.00002 0.00000 0.00002 2.64935 R37 2.65113 -0.00001 0.00004 -0.00001 0.00003 2.65116 R38 2.62066 0.00001 -0.00001 0.00001 -0.00000 2.62065 R39 2.05015 0.00000 -0.00002 -0.00000 -0.00002 2.05013 R40 2.64903 -0.00001 0.00001 -0.00001 0.00000 2.64903 R41 2.05003 0.00000 -0.00001 -0.00000 -0.00001 2.05002 R42 2.65070 -0.00000 0.00001 -0.00000 0.00000 2.65071 R43 2.70191 0.00001 -0.00004 0.00001 -0.00003 2.70188 R44 2.61847 0.00001 -0.00003 0.00001 -0.00002 2.61845 R45 2.05037 -0.00000 -0.00000 -0.00000 -0.00001 2.05037 R46 2.04962 0.00000 -0.00001 0.00000 -0.00001 2.04961 A1 1.55081 0.00000 -0.00003 -0.00000 -0.00004 1.55077 A2 1.90284 -0.00000 0.00002 -0.00002 0.00000 1.90285 A3 1.78723 0.00001 -0.00001 0.00001 0.00000 1.78723 A4 1.78471 0.00002 -0.00001 0.00002 0.00001 1.78472 A5 1.91697 -0.00001 0.00000 -0.00001 -0.00000 1.91697 A6 2.11049 0.00002 -0.00002 0.00003 0.00000 2.11049 A7 2.24801 -0.00001 0.00008 -0.00002 0.00006 2.24807 A8 1.95526 -0.00000 0.00009 -0.00002 0.00008 1.95534 A9 2.01096 -0.00002 0.00001 -0.00002 -0.00001 2.01095 A10 2.15099 0.00000 0.00002 -0.00001 0.00001 2.15100 A11 2.12120 0.00001 -0.00003 0.00002 -0.00000 2.12119 A12 1.92480 -0.00000 0.00001 0.00000 0.00001 1.92481 A13 2.21984 0.00001 0.00002 0.00001 0.00003 2.21987 A14 2.13855 -0.00000 -0.00002 -0.00001 -0.00004 2.13851 A15 1.92933 0.00001 -0.00004 0.00005 0.00001 1.92934 A16 1.88105 -0.00000 -0.00001 -0.00001 -0.00002 1.88103 A17 1.91704 -0.00001 0.00005 -0.00002 0.00003 1.91707 A18 1.92893 0.00000 0.00004 -0.00000 0.00003 1.92897 A19 1.88999 0.00000 -0.00006 0.00002 -0.00004 1.88994 A20 1.91770 -0.00000 0.00002 -0.00003 -0.00001 1.91770 A21 1.82790 0.00001 -0.00012 0.00001 -0.00011 1.82778 A22 1.95600 0.00001 -0.00007 0.00007 -0.00000 1.95600 A23 1.95956 -0.00001 0.00013 -0.00017 -0.00004 1.95952 A24 1.90613 -0.00001 0.00008 -0.00001 0.00008 1.90621 A25 1.93845 -0.00000 0.00015 -0.00009 0.00005 1.93850 A26 1.87609 0.00000 -0.00016 0.00018 0.00002 1.87612 A27 2.08491 0.00003 -0.00001 0.00002 0.00001 2.08492 A28 2.12794 -0.00002 0.00004 0.00000 0.00004 2.12798 A29 2.06563 -0.00000 -0.00003 -0.00002 -0.00005 2.06558 A30 2.07203 0.00000 0.00002 0.00002 0.00005 2.07207 A31 2.13374 0.00001 -0.00009 0.00001 -0.00008 2.13366 A32 2.07579 -0.00001 0.00007 -0.00003 0.00004 2.07582 A33 2.06527 -0.00001 0.00002 -0.00001 0.00001 2.06528 A34 2.09043 0.00001 -0.00001 0.00002 0.00002 2.09045 A35 2.12669 -0.00000 -0.00002 -0.00001 -0.00003 2.12667 A36 2.07791 0.00001 -0.00002 0.00001 -0.00001 2.07789 A37 2.06163 -0.00000 -0.00004 0.00000 -0.00004 2.06159 A38 2.14284 -0.00000 0.00006 -0.00001 0.00005 2.14289 A39 2.07550 -0.00001 0.00002 -0.00001 0.00001 2.07551 A40 2.04775 -0.00001 -0.00001 -0.00000 -0.00001 2.04774 A41 2.08937 0.00002 -0.00003 -0.00000 -0.00003 2.08934 A42 2.14497 -0.00000 0.00004 0.00000 0.00004 2.14501 A43 2.22090 0.00000 0.00000 -0.00009 -0.00009 2.22082 A44 2.04748 0.00000 -0.00009 0.00008 -0.00001 2.04748 A45 2.01476 -0.00001 0.00008 0.00001 0.00009 2.01486 A46 1.96837 0.00000 -0.00005 0.00002 -0.00003 1.96834 A47 2.19496 -0.00000 -0.00003 -0.00003 -0.00006 2.19490 A48 2.11836 -0.00000 0.00008 0.00003 0.00011 2.11846 A49 1.95191 0.00001 0.00006 0.00002 0.00008 1.95199 A50 2.10160 -0.00001 -0.00014 -0.00001 -0.00016 2.10144 A51 2.22958 -0.00000 0.00009 -0.00001 0.00008 2.22966 A52 1.99835 -0.00001 -0.00007 -0.00002 -0.00009 1.99825 A53 2.09952 -0.00000 -0.00004 0.00001 -0.00003 2.09949 A54 2.18524 0.00001 0.00012 0.00001 0.00013 2.18537 A55 2.12093 -0.00000 0.00015 -0.00002 0.00013 2.12106 A56 2.07891 0.00000 -0.00006 0.00001 -0.00005 2.07886 A57 2.08334 0.00000 -0.00009 0.00001 -0.00008 2.08326 A58 2.10358 -0.00000 0.00004 -0.00000 0.00003 2.10362 A59 2.10835 0.00000 0.00013 0.00000 0.00013 2.10848 A60 2.07120 0.00000 -0.00016 0.00000 -0.00016 2.07103 A61 2.08760 0.00000 0.00003 -0.00000 0.00002 2.08763 A62 2.10132 -0.00000 -0.00002 -0.00000 -0.00002 2.10130 A63 2.09426 0.00000 -0.00001 0.00001 -0.00000 2.09426 A64 2.10045 0.00000 -0.00005 0.00001 -0.00004 2.10041 A65 2.09074 -0.00000 0.00001 -0.00000 0.00001 2.09075 A66 2.09199 -0.00000 0.00003 -0.00001 0.00003 2.09202 A67 2.08670 -0.00000 0.00001 -0.00001 0.00001 2.08670 A68 2.09374 0.00000 0.00000 0.00001 0.00001 2.09375 A69 2.10275 -0.00000 -0.00001 -0.00000 -0.00002 2.10273 A70 2.10469 0.00000 0.00006 0.00000 0.00006 2.10474 A71 2.07939 0.00000 -0.00004 0.00001 -0.00003 2.07936 A72 2.09911 -0.00000 -0.00002 -0.00001 -0.00003 2.09908 A73 3.14183 0.00000 0.00001 -0.00001 -0.00000 3.14183 A74 3.14122 0.00002 -0.00015 0.00014 -0.00001 3.14120 D1 -0.00821 -0.00001 0.00018 -0.00051 -0.00033 -0.00854 D2 3.07492 0.00000 0.00013 -0.00021 -0.00008 3.07483 D3 0.00129 0.00001 -0.00013 0.00051 0.00037 0.00166 D4 3.12875 0.00000 0.00053 0.00017 0.00070 3.12946 D5 -2.88582 0.00001 -0.00066 0.00014 -0.00052 -2.88634 D6 -0.82145 0.00001 -0.00067 0.00017 -0.00050 -0.82195 D7 1.29220 0.00001 -0.00084 0.00034 -0.00050 1.29170 D8 0.00317 0.00001 -0.00013 0.00018 0.00004 0.00321 D9 3.13567 -0.00000 0.00008 -0.00010 -0.00002 3.13565 D10 -0.01063 -0.00000 0.00002 0.00007 0.00010 -0.01053 D11 3.13048 -0.00000 -0.00002 -0.00005 -0.00007 3.13041 D12 -0.01179 0.00001 -0.00015 0.00037 0.00021 -0.01158 D13 -3.03141 0.00001 -0.00065 0.00042 -0.00023 -3.03164 D14 0.00533 -0.00002 0.00018 -0.00034 -0.00016 0.00517 D15 -3.12735 -0.00000 -0.00002 -0.00007 -0.00009 -3.12744 D16 0.01486 -0.00000 0.00009 -0.00029 -0.00020 0.01466 D17 -3.12627 -0.00001 0.00013 -0.00017 -0.00005 -3.12632 D18 3.02212 -0.00000 0.00062 -0.00034 0.00028 3.02239 D19 -0.11902 -0.00001 0.00066 -0.00022 0.00043 -0.11858 D20 1.75547 -0.00000 0.00017 0.00001 0.00018 1.75564 D21 -0.35428 -0.00000 0.00015 -0.00001 0.00014 -0.35414 D22 -2.44318 0.00000 0.00010 0.00005 0.00015 -2.44303 D23 -1.23873 0.00000 -0.00042 0.00007 -0.00035 -1.23908 D24 2.93470 -0.00000 -0.00043 0.00005 -0.00039 2.93432 D25 0.84581 0.00001 -0.00048 0.00011 -0.00038 0.84543 D26 0.01309 0.00000 -0.00017 0.00036 0.00019 0.01328 D27 -3.07294 -0.00000 -0.00012 0.00008 -0.00004 -3.07298 D28 -0.01231 0.00000 0.00007 0.00003 0.00010 -0.01221 D29 -3.14130 -0.00000 -0.00031 -0.00012 -0.00043 3.14145 D30 1.20717 0.00000 -0.00014 0.00010 -0.00004 1.20713 D31 -0.89076 -0.00001 -0.00004 0.00002 -0.00002 -0.89078 D32 -2.95689 -0.00000 0.00002 -0.00015 -0.00013 -2.95703 D33 -2.99500 0.00001 -0.00016 0.00012 -0.00004 -2.99504 D34 1.19026 -0.00000 -0.00005 0.00003 -0.00002 1.19024 D35 -0.87588 -0.00000 0.00000 -0.00013 -0.00013 -0.87601 D36 -0.89362 0.00000 -0.00014 0.00009 -0.00006 -0.89368 D37 -2.99155 -0.00001 -0.00004 0.00000 -0.00004 -2.99159 D38 1.22550 -0.00000 0.00001 -0.00016 -0.00015 1.22535 D39 -0.08519 -0.00001 0.00036 -0.00030 0.00006 -0.08514 D40 -3.12101 -0.00001 0.00041 -0.00034 0.00007 -3.12094 D41 1.93216 0.00001 0.00022 -0.00025 -0.00003 1.93213 D42 -1.10365 0.00000 0.00027 -0.00029 -0.00002 -1.10367 D43 -2.24631 -0.00000 0.00035 -0.00026 0.00010 -2.24621 D44 1.00106 -0.00000 0.00040 -0.00030 0.00010 1.00116 D45 0.14743 -0.00001 0.00038 -0.00026 0.00012 0.14755 D46 -3.00359 -0.00001 0.00038 -0.00028 0.00011 -3.00348 D47 -1.89262 -0.00001 0.00036 -0.00011 0.00025 -1.89237 D48 1.23954 -0.00001 0.00036 -0.00012 0.00024 1.23978 D49 2.30638 -0.00000 0.00027 -0.00016 0.00011 2.30649 D50 -0.84464 -0.00000 0.00027 -0.00017 0.00009 -0.84455 D51 -3.06562 -0.00000 0.00013 -0.00009 0.00004 -3.06558 D52 0.01387 -0.00000 0.00015 -0.00001 0.00014 0.01401 D53 -0.02603 -0.00000 0.00009 -0.00005 0.00004 -0.02600 D54 3.05346 -0.00000 0.00011 0.00003 0.00014 3.05360 D55 0.01700 0.00000 -0.00024 0.00015 -0.00010 0.01690 D56 3.10801 0.00001 -0.00026 0.00014 -0.00012 3.10789 D57 -3.01994 0.00000 -0.00020 0.00011 -0.00009 -3.02003 D58 0.07107 0.00001 -0.00022 0.00010 -0.00012 0.07095 D59 3.13644 -0.00000 0.00010 -0.00003 0.00007 3.13651 D60 -0.04776 -0.00000 0.00004 -0.00000 0.00004 -0.04772 D61 0.05485 -0.00001 0.00009 -0.00011 -0.00002 0.05482 D62 -3.12936 -0.00000 0.00003 -0.00008 -0.00005 -3.12941 D63 -3.10541 0.00000 -0.00011 0.00004 -0.00007 -3.10548 D64 0.07816 0.00000 -0.00013 0.00003 -0.00010 0.07806 D65 0.07940 0.00000 -0.00005 0.00001 -0.00004 0.07935 D66 -3.02022 0.00000 -0.00007 0.00000 -0.00007 -3.02029 D67 -0.03498 0.00000 -0.00007 0.00003 -0.00004 -0.03501 D68 3.06259 -0.00000 -0.00005 0.00004 -0.00001 3.06258 D69 3.04991 -0.00000 0.00019 -0.00010 0.00009 3.05000 D70 -0.03994 -0.00001 0.00021 -0.00009 0.00012 -0.03983 D71 0.06194 -0.00001 0.00019 -0.00050 -0.00031 0.06163 D72 3.14039 -0.00000 0.00012 -0.00017 -0.00005 3.14034 D73 -3.07037 -0.00001 0.00018 -0.00048 -0.00030 -3.07067 D74 0.00808 -0.00000 0.00012 -0.00016 -0.00004 0.00804 D75 0.00595 -0.00001 0.00007 -0.00043 -0.00036 0.00559 D76 3.13423 -0.00000 0.00047 -0.00026 0.00020 3.13443 D77 -3.12023 -0.00000 -0.00066 -0.00006 -0.00072 -3.12095 D78 0.00804 -0.00000 -0.00026 0.00010 -0.00016 0.00788 D79 -2.99386 -0.00000 -0.00689 -0.00002 -0.00691 -3.00077 D80 0.14483 -0.00000 -0.00684 -0.00003 -0.00687 0.13796 D81 0.16177 -0.00001 -0.00731 -0.00019 -0.00750 0.15427 D82 -2.98273 -0.00001 -0.00726 -0.00020 -0.00746 -2.99019 D83 -3.14047 -0.00000 -0.00015 -0.00002 -0.00017 -3.14063 D84 0.01292 -0.00000 -0.00068 -0.00002 -0.00070 0.01222 D85 0.00404 -0.00000 -0.00020 -0.00000 -0.00020 0.00383 D86 -3.12576 -0.00000 -0.00073 -0.00001 -0.00074 -3.12650 D87 3.14056 0.00000 0.00017 0.00002 0.00019 3.14075 D88 0.00107 0.00000 0.00003 0.00002 0.00005 0.00112 D89 -0.00387 0.00000 0.00023 0.00000 0.00023 -0.00364 D90 3.13982 0.00000 0.00008 0.00001 0.00009 3.13991 D91 -0.00150 0.00000 0.00002 -0.00000 0.00002 -0.00148 D92 -3.13915 -0.00000 -0.00012 -0.00000 -0.00012 -3.13927 D93 3.12855 0.00000 0.00054 0.00000 0.00054 3.12909 D94 -0.00910 0.00000 0.00040 0.00000 0.00040 -0.00870 D95 -0.00125 -0.00000 0.00015 -0.00000 0.00014 -0.00111 D96 -3.14107 -0.00000 0.00011 0.00000 0.00012 -3.14095 D97 3.13642 0.00000 0.00028 0.00000 0.00029 3.13670 D98 -0.00340 -0.00000 0.00025 0.00001 0.00026 -0.00314 D99 0.00142 0.00000 -0.00012 0.00000 -0.00012 0.00129 D100 3.14140 0.00000 -0.00002 0.00000 -0.00002 3.14138 D101 3.14123 0.00000 -0.00009 -0.00000 -0.00009 3.14114 D102 -0.00197 0.00000 0.00002 -0.00000 0.00001 -0.00196 D103 0.00117 -0.00000 -0.00006 -0.00000 -0.00007 0.00110 D104 3.14063 -0.00000 0.00008 -0.00001 0.00008 3.14071 D105 -3.13880 -0.00000 -0.00017 -0.00000 -0.00017 -3.13898 D106 0.00066 -0.00000 -0.00002 -0.00000 -0.00003 0.00063 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.025359 0.000006 NO RMS Displacement 0.004157 0.000004 NO Predicted change in Energy=-6.347095D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177504 5.338001 7.760230 2 9 0 -0.062858 7.405010 1.229708 3 9 0 2.944015 10.139740 4.857722 4 8 0 2.659446 5.910656 5.074222 5 1 0 1.710844 5.733570 5.010270 6 7 0 4.865062 6.187033 1.583018 7 7 0 4.826867 8.205480 2.605282 8 7 0 4.671404 7.211062 3.507233 9 7 0 1.848225 7.718735 8.777703 10 7 0 -0.030365 9.144199 16.001081 11 6 0 4.942196 7.539613 1.471042 12 6 0 4.685876 6.019663 2.880614 13 6 0 4.373081 7.501947 4.884416 14 6 0 2.861987 7.303776 5.167222 15 6 0 2.033203 8.088956 4.103805 16 6 0 1.298255 7.383546 3.147743 17 6 0 0.640387 8.095172 2.153383 18 6 0 0.648438 9.492524 2.118109 19 6 0 1.409467 10.184617 3.046152 20 6 0 2.098329 9.478615 3.996585 21 6 0 2.496426 7.835016 6.495617 22 6 0 2.161580 7.110190 7.622374 23 6 0 1.771402 5.494702 9.386844 24 6 0 1.637748 6.842368 9.765173 25 6 0 1.282733 7.313312 11.110797 26 6 0 1.219491 6.435193 12.201871 27 6 0 0.881029 6.901989 13.463113 28 6 0 0.602134 8.263548 13.645965 29 6 0 0.665382 9.151659 12.562079 30 6 0 1.004376 8.674400 11.306187 31 6 0 0.253546 8.749083 14.944807 32 1 0 5.095542 8.048775 0.529271 33 1 0 4.563500 5.085222 3.407300 34 1 0 1.270694 6.300617 3.123036 35 1 0 0.019070 9.991762 1.380408 36 1 0 2.494129 8.912890 6.617175 37 1 0 1.632158 4.616357 10.003720 38 1 0 1.443768 5.380748 12.080174 39 1 0 0.834834 6.220982 14.306283 40 1 0 0.448108 10.204264 12.710589 41 1 0 1.055911 9.350785 10.459890 42 1 0 4.665193 8.531744 5.077075 43 1 0 4.934882 6.828480 5.535712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206904 0.000000 3 F 5.662931 5.448166 0.000000 4 O 2.788340 4.942097 4.244172 0.000000 5 H 2.817184 4.498042 4.578025 0.967107 0.000000 6 N 6.789828 5.088486 5.480693 4.138795 4.679825 7 N 6.466455 5.142214 3.515675 4.007442 4.647999 8 N 5.274076 5.257183 3.658530 2.862601 3.634146 9 N 2.609899 7.792489 4.735849 4.200357 4.260670 10 N 9.342026 14.873442 11.576376 11.708421 11.638820 11 C 7.214187 5.012677 4.714125 4.565890 5.121480 12 C 5.528765 5.214897 4.890609 2.988346 3.669890 13 C 4.215866 5.748378 3.000148 2.346226 3.198515 14 C 3.325128 4.906015 2.853981 1.410835 1.953282 15 C 4.577993 3.622387 2.367210 2.465538 2.544295 16 C 5.121754 2.352009 3.637191 2.780929 2.522232 17 C 6.434396 1.350575 4.098830 4.168934 3.858088 18 C 7.171585 2.377585 3.632361 5.060883 4.860353 19 C 6.804565 3.632275 2.374581 4.893083 4.874465 20 C 5.596067 4.077521 1.376164 3.769148 3.899110 21 C 2.817098 5.870658 2.862654 2.397936 2.690626 22 C 1.777615 6.775044 4.175365 2.860040 2.986861 23 C 1.683849 8.576285 6.592750 4.422708 4.383507 24 C 2.564031 8.721398 6.054921 4.890498 4.883020 25 C 3.991086 9.972710 7.060418 6.348465 6.316272 26 C 4.674376 11.089334 8.404415 7.290541 7.242433 27 C 6.053907 12.280071 9.422935 8.632439 8.573469 28 C 6.758883 12.463656 9.286427 9.123782 9.066712 29 C 6.315714 11.489288 8.094788 8.399308 8.355007 30 C 5.008153 10.212040 6.891453 7.015334 6.984708 31 C 8.182619 13.784433 10.531944 10.548624 10.483896 32 H 8.255302 5.245392 5.266563 5.582356 6.074183 33 H 4.970399 5.614848 5.502236 2.661840 3.335792 34 H 4.822085 2.565684 4.532990 2.426485 2.019140 35 H 8.186480 2.592433 4.546307 6.105020 5.845528 36 H 3.766518 6.151153 2.191628 3.379562 3.647432 37 H 2.418971 9.361248 7.662247 5.199085 5.117510 38 H 4.382021 11.140025 8.778528 7.130360 7.083739 39 H 6.740418 13.160722 10.444167 9.415756 9.349911 40 H 7.153837 11.828251 8.240221 9.035440 8.993138 41 H 4.964733 9.499154 5.964200 6.588720 6.573549 42 H 4.856739 6.198890 2.365632 3.300474 4.069695 43 H 3.843585 6.622044 3.922711 2.496594 3.445191 6 7 8 9 10 6 N 0.000000 7 N 2.262877 0.000000 8 N 2.188320 1.351499 0.000000 9 N 7.950528 6.870808 6.000493 0.000000 10 N 15.510982 14.280102 13.488509 7.598568 0.000000 11 C 1.359398 1.320295 2.080228 7.936751 15.440954 12 C 1.320559 2.207596 1.346214 6.761269 14.288187 13 C 3.587517 2.428030 1.438834 4.645382 12.069281 14 C 4.255108 3.352217 2.457264 3.772993 11.363334 15 C 4.241592 3.172335 2.843712 4.692184 12.120933 16 C 4.074569 3.663460 3.396633 5.666680 13.041221 17 C 4.670566 4.212243 4.343231 6.744048 13.903564 18 C 5.384469 4.399214 4.828973 6.995427 13.903921 19 C 5.482934 3.973660 4.437888 6.254898 13.076153 20 C 4.930986 3.316853 3.464386 5.100864 12.196356 21 C 5.697360 4.550044 3.748371 2.375206 9.922322 22 C 6.680932 5.785725 4.821180 1.342871 8.896322 23 C 8.423168 7.916676 6.776853 2.307224 7.766165 24 C 8.820015 7.955664 6.964252 1.336943 6.853290 25 C 10.241101 9.257463 8.325126 2.434641 5.384353 26 C 11.229951 10.403922 9.386927 3.710488 4.830616 27 C 12.550711 11.625886 10.657486 4.853413 3.507054 28 C 12.961448 11.821523 10.975453 5.054655 2.592715 29 C 12.122957 10.832867 10.089814 4.215909 3.508683 30 C 10.753227 9.515096 8.741403 2.831714 4.830469 31 C 14.365500 13.170977 12.357228 6.452736 1.162943 32 H 2.151648 2.099182 3.122486 8.870773 16.335599 33 H 2.152425 3.232430 2.130922 6.568815 14.006506 34 H 3.912037 4.067301 3.541376 5.858315 13.252274 35 H 6.164466 5.273142 5.822360 7.951882 14.645302 36 H 6.196318 4.694398 4.160346 2.551681 9.720302 37 H 9.155704 8.821839 7.627179 3.342836 7.696341 38 H 11.070032 10.449786 9.341466 4.066459 5.631176 39 H 13.346361 12.521501 11.503000 5.816823 3.487994 40 H 12.628161 11.193118 10.559225 4.858577 3.489987 41 H 10.164537 8.787872 8.123401 2.474086 5.650440 42 H 4.212606 2.498469 2.051498 4.721328 11.906186 43 H 4.005012 3.239632 2.080990 4.564045 11.812712 11 12 13 14 15 11 C 0.000000 12 C 2.088741 0.000000 13 C 3.460698 2.512017 0.000000 14 C 4.247897 3.194385 1.550050 0.000000 15 C 3.961749 3.579782 2.535540 1.560207 0.000000 16 C 4.014223 3.661626 3.533357 2.555370 1.397071 17 C 4.390876 4.604626 4.662988 3.826884 2.396690 18 C 4.761188 5.379877 5.048546 4.357466 2.798315 19 C 4.685849 5.301801 4.399880 3.861087 2.428883 20 C 4.269153 4.461517 3.141648 2.585244 1.395309 21 C 5.596016 4.599722 2.495743 1.476646 2.449453 22 C 6.764252 5.481387 3.541274 2.560433 3.654420 23 C 8.769009 7.148480 5.574013 4.718828 5.891451 24 C 8.955341 7.573973 5.633726 4.780461 5.810460 25 C 10.313474 8.999489 6.953678 6.149814 7.089623 26 C 11.411790 9.953608 8.039169 7.275886 8.305163 27 C 12.677121 11.280277 9.281617 8.538585 9.504370 28 C 12.945615 11.730505 9.568950 8.827070 9.650453 29 C 11.995870 10.940956 8.684185 7.932442 8.633809 30 C 10.654775 9.570336 7.345880 6.558674 7.299008 31 C 14.317423 13.139256 10.942458 10.222233 11.005920 32 H 1.081524 3.132721 4.448400 5.201383 4.707104 33 H 3.149055 1.079609 2.838784 3.303704 3.988727 34 H 4.212377 3.435282 3.764367 2.777992 2.177495 35 H 5.500764 6.309299 6.118387 5.444943 3.885137 36 H 5.861877 5.209261 2.919533 2.197028 2.684837 37 H 9.607725 7.876110 6.484332 5.668017 6.857753 38 H 11.377757 9.775038 8.053526 7.314252 8.444186 39 H 13.540776 12.058896 10.145523 9.423600 10.441071 40 H 12.394539 11.493388 9.162800 8.434573 9.003542 41 H 9.959063 9.039825 6.745941 5.955207 6.553405 42 H 3.750270 3.336978 1.087626 2.183480 2.840896 43 H 4.126416 2.786707 1.092413 2.158376 3.472593 16 17 18 19 20 16 C 0.000000 17 C 1.388507 0.000000 18 C 2.435199 1.397820 0.000000 19 C 2.805119 2.398813 1.385433 0.000000 20 C 2.397909 2.727069 2.372984 1.369779 0.000000 21 C 3.584369 4.729434 5.032391 4.312877 3.017458 22 C 4.565345 5.761430 6.185632 5.564133 4.331256 23 C 6.535900 7.769466 8.371269 7.894978 6.710688 24 C 6.648196 7.778405 8.153505 7.507861 6.359130 25 C 7.963379 9.014387 9.274683 8.561481 7.481025 26 C 9.104000 10.201127 10.552518 9.895528 8.795538 27 C 10.335030 11.375042 11.639334 10.934714 9.886151 28 C 10.558014 11.493878 11.593273 10.802700 9.839995 29 C 9.599816 10.462205 10.449545 9.600705 8.690680 30 C 8.265160 9.178333 9.231294 8.406725 7.434633 31 C 11.921696 12.813968 12.854293 12.040553 11.126500 32 H 4.660291 4.742183 4.938172 4.948096 4.801041 33 H 4.001436 5.101267 6.034404 6.006845 5.072103 34 H 1.083561 2.134933 3.403726 3.887239 3.398196 35 H 3.400379 2.140229 1.090662 2.178325 3.380979 36 H 3.975672 4.902087 4.897361 3.942840 2.710017 37 H 7.400895 8.643700 9.323496 8.914195 7.742386 38 H 9.155364 10.322533 10.806572 10.231905 9.086549 39 H 11.228506 12.298105 12.620988 11.951199 10.885700 40 H 10.006359 10.767536 10.618255 9.712154 8.898520 41 H 7.576032 8.411140 8.352930 7.468855 6.548075 42 H 4.046845 4.993759 5.080640 4.178084 2.941566 43 H 4.385836 5.611359 6.095141 5.467186 4.175902 21 22 23 24 25 21 C 0.000000 22 C 1.380969 0.000000 23 C 3.789714 2.423922 0.000000 24 C 3.523163 2.222097 1.406130 0.000000 25 C 4.800533 3.603155 2.553067 1.469193 0.000000 26 C 6.012604 4.723870 3.018858 2.505640 1.401976 27 C 7.212909 5.983093 4.403316 3.775042 2.421559 28 C 7.409417 6.328171 5.212850 4.260610 2.791638 29 C 6.472112 5.550395 4.967769 3.755130 2.422160 30 C 5.106110 4.166095 3.792451 2.476333 1.402933 31 C 8.789474 7.742390 6.617087 5.690360 4.221410 32 H 6.511404 7.733122 9.799480 9.935474 11.271517 33 H 4.622972 5.257049 6.611992 7.215964 8.664391 34 H 3.902704 4.657589 6.335259 6.674294 8.051709 35 H 6.078996 7.201107 9.348649 9.101817 10.171106 36 H 1.084709 2.090631 4.458410 3.863980 4.921257 37 H 4.838752 3.488596 1.082319 2.238763 2.936201 38 H 6.190218 4.835101 2.715576 2.744666 2.168047 39 H 8.146932 6.872088 5.060190 4.653222 3.406601 40 H 6.959513 6.196709 5.914251 4.625264 3.407864 41 H 4.481975 3.780776 4.066046 2.667081 2.150913 42 H 2.683513 3.842842 6.014297 5.830753 7.023632 43 H 2.807241 3.482057 5.159243 5.362800 6.682426 26 27 28 29 30 26 C 0.000000 27 C 1.386790 0.000000 28 C 2.410274 1.401806 0.000000 29 C 2.795706 2.432977 1.402693 0.000000 30 C 2.421276 2.794457 2.409390 1.385625 0.000000 31 C 3.716294 2.449675 1.429773 2.451341 3.716031 32 H 12.404717 13.651429 13.866669 12.869776 11.544304 33 H 9.505224 10.861888 11.429105 10.749009 9.377738 34 H 9.079977 10.364878 10.725302 9.878784 8.524654 35 H 11.454006 12.501257 12.400426 11.231796 10.061180 36 H 6.241195 7.315237 7.307884 6.224404 4.925756 37 H 2.882763 4.213752 5.256320 5.296113 4.307928 38 H 1.084880 2.131519 3.386826 3.880449 3.411784 39 H 2.149976 1.084823 2.159224 3.414649 3.879251 40 H 3.880686 3.414489 2.159868 1.085008 2.149945 41 H 3.400285 3.878986 3.396920 2.147408 1.084606 42 H 8.187253 9.343534 9.487162 8.509292 7.226601 43 H 7.641759 8.904090 9.306359 8.543747 7.221819 31 32 33 34 35 31 C 0.000000 32 H 15.223109 0.000000 33 H 12.849656 4.165186 0.000000 34 H 12.115439 4.940965 3.521443 0.000000 35 H 13.623221 5.501835 6.988152 4.269410 0.000000 36 H 8.625341 6.676572 5.407092 4.530979 5.891825 37 H 6.587438 10.655596 7.233627 7.093039 10.288758 38 H 4.579131 12.404724 9.221648 9.005911 11.737811 39 H 2.671498 14.536180 11.575005 11.192022 13.489348 40 H 2.673413 13.214737 11.388249 10.384425 11.340292 41 H 4.595685 10.799585 8.957524 7.948527 9.160943 42 H 10.811198 4.593581 3.831058 4.507640 6.114201 43 H 10.683384 5.155520 2.776151 4.418815 7.172037 36 37 38 39 40 36 H 0.000000 37 H 5.538220 0.000000 38 H 6.589662 2.220685 0.000000 39 H 8.313965 4.660751 2.456086 0.000000 40 H 6.556183 6.320903 4.965387 4.308403 0.000000 41 H 4.126340 4.791133 4.305455 4.963797 2.482639 42 H 2.688996 6.985799 8.327650 10.256196 8.879846 43 H 3.386976 5.980349 7.557366 9.700637 9.110758 41 42 43 41 H 0.000000 42 H 6.532415 0.000000 43 H 6.756920 1.784430 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401723 0.0577756 0.0549328 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0722590014 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0274896691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.005707 -0.003201 0.001636 Rot= 1.000000 0.000053 -0.000023 -0.000221 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3194 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2298 378. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.59122573 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012459 0.000038295 0.000034616 2 9 0.000010346 0.000000026 -0.000001484 3 9 -0.000039326 -0.000054244 -0.000041984 4 8 0.000011054 0.000025760 0.000033796 5 1 -0.000016576 0.000001588 -0.000029487 6 7 0.000019594 0.000013772 -0.000031843 7 7 0.000006613 -0.000014543 -0.000016153 8 7 0.000043769 -0.000015476 0.000003234 9 7 0.000007274 0.000012655 0.000004234 10 7 0.000015211 -0.000002164 -0.000008843 11 6 -0.000020020 0.000018725 -0.000014297 12 6 -0.000036418 0.000008717 0.000050022 13 6 -0.000033467 0.000006868 0.000006638 14 6 -0.000046712 -0.000006047 0.000013557 15 6 -0.000001127 -0.000028801 -0.000002456 16 6 0.000021142 0.000003072 0.000023883 17 6 -0.000015039 0.000034144 -0.000009105 18 6 0.000006717 -0.000043189 0.000000206 19 6 -0.000030939 0.000022687 -0.000020719 20 6 0.000085642 0.000041084 0.000073548 21 6 0.000020726 -0.000039527 -0.000040724 22 6 -0.000012499 -0.000033431 -0.000017320 23 6 -0.000011995 -0.000013103 -0.000037071 24 6 -0.000003297 0.000004852 0.000037843 25 6 0.000003505 0.000017765 -0.000013378 26 6 -0.000003028 -0.000004081 -0.000007762 27 6 -0.000002032 0.000017827 0.000003430 28 6 0.000018067 -0.000014729 -0.000024357 29 6 -0.000002811 0.000000331 0.000018211 30 6 0.000006731 -0.000019125 -0.000013108 31 6 -0.000031245 0.000006859 0.000024956 32 1 0.000003378 -0.000002161 -0.000007422 33 1 0.000005248 -0.000004607 0.000004368 34 1 -0.000010094 -0.000006857 -0.000011110 35 1 -0.000006808 0.000010651 0.000000201 36 1 0.000007297 0.000010049 0.000012086 37 1 0.000002531 -0.000004087 0.000000731 38 1 -0.000000279 -0.000005210 -0.000002867 39 1 -0.000000338 -0.000003104 0.000001757 40 1 0.000001022 0.000000761 -0.000000168 41 1 -0.000000326 0.000004168 0.000000574 42 1 0.000005298 0.000012046 0.000004224 43 1 0.000010754 0.000001784 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085642 RMS 0.000021819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077144 RMS 0.000012392 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= -6.45D-08 DEPred=-6.35D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.46D-02 DXMaxT set to 3.84D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00025 0.00282 0.00513 0.00926 0.01078 Eigenvalues --- 0.01302 0.01539 0.01564 0.01776 0.01795 Eigenvalues --- 0.01822 0.01861 0.02019 0.02056 0.02060 Eigenvalues --- 0.02065 0.02123 0.02127 0.02143 0.02165 Eigenvalues --- 0.02166 0.02190 0.02195 0.02200 0.02230 Eigenvalues --- 0.02236 0.02303 0.02396 0.02482 0.02508 Eigenvalues --- 0.02532 0.02570 0.03340 0.03914 0.05487 Eigenvalues --- 0.05536 0.06164 0.06361 0.07008 0.07743 Eigenvalues --- 0.07983 0.08452 0.09306 0.11972 0.12937 Eigenvalues --- 0.15713 0.15786 0.15887 0.15977 0.16000 Eigenvalues --- 0.16003 0.16006 0.16015 0.16059 0.16099 Eigenvalues --- 0.16384 0.17166 0.20491 0.22036 0.22578 Eigenvalues --- 0.22960 0.23147 0.23337 0.23695 0.23823 Eigenvalues --- 0.24020 0.24267 0.24882 0.25005 0.25030 Eigenvalues --- 0.25137 0.25156 0.25651 0.25899 0.26879 Eigenvalues --- 0.28135 0.29267 0.32814 0.33495 0.34259 Eigenvalues --- 0.34432 0.34912 0.35029 0.35260 0.35297 Eigenvalues --- 0.35311 0.35383 0.35434 0.35628 0.35732 Eigenvalues --- 0.35906 0.35977 0.36427 0.38354 0.40388 Eigenvalues --- 0.40816 0.41276 0.41629 0.42325 0.42832 Eigenvalues --- 0.43588 0.44315 0.44629 0.45366 0.45835 Eigenvalues --- 0.46414 0.46585 0.46775 0.48013 0.48672 Eigenvalues --- 0.49603 0.50979 0.51534 0.52226 0.53857 Eigenvalues --- 0.54335 0.54711 0.56042 0.57021 0.59941 Eigenvalues --- 0.64989 0.79751 1.27065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.18823982D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 1.37819 -0.16100 -0.21719 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00244383 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000415 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 3.35920 -0.00003 0.00006 -0.00001 0.00005 3.35926 R2 3.18201 -0.00002 -0.00001 -0.00004 -0.00006 3.18196 R3 2.55222 -0.00000 -0.00000 -0.00000 -0.00000 2.55221 R4 2.60057 -0.00008 0.00007 -0.00003 0.00004 2.60061 R5 1.82757 0.00002 -0.00002 -0.00002 -0.00003 1.82753 R6 2.66609 -0.00003 0.00006 0.00002 0.00008 2.66617 R7 2.56889 -0.00000 0.00000 0.00001 0.00001 2.56890 R8 2.49549 0.00005 -0.00001 0.00003 0.00002 2.49552 R9 2.55396 0.00002 -0.00001 0.00002 0.00001 2.55398 R10 2.49500 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54398 -0.00002 0.00000 -0.00002 -0.00002 2.54395 R12 2.71900 0.00002 -0.00000 0.00002 0.00002 2.71902 R13 2.53766 0.00001 -0.00004 0.00001 -0.00003 2.53763 R14 2.52646 0.00000 0.00002 0.00002 0.00003 2.52649 R15 2.19764 -0.00001 0.00001 0.00000 0.00001 2.19765 R16 2.04378 0.00001 -0.00000 0.00000 0.00000 2.04379 R17 2.04017 0.00001 -0.00000 -0.00000 -0.00000 2.04016 R18 2.92917 0.00001 -0.00003 -0.00002 -0.00005 2.92912 R19 2.05531 0.00001 -0.00001 0.00000 -0.00001 2.05531 R20 2.06436 0.00000 -0.00000 0.00000 -0.00000 2.06436 R21 2.94836 -0.00003 -0.00001 -0.00006 -0.00008 2.94829 R22 2.79046 -0.00004 0.00003 -0.00003 0.00000 2.79046 R23 2.64008 -0.00001 -0.00000 -0.00001 -0.00001 2.64007 R24 2.63675 -0.00000 -0.00000 0.00002 0.00002 2.63677 R25 2.62390 0.00001 -0.00001 0.00001 0.00000 2.62390 R26 2.04763 0.00001 -0.00000 0.00001 0.00001 2.04764 R27 2.64150 -0.00002 0.00002 -0.00000 0.00002 2.64152 R28 2.61809 0.00001 -0.00000 0.00002 0.00002 2.61811 R29 2.06105 0.00001 -0.00001 0.00001 0.00000 2.06105 R30 2.58851 0.00004 -0.00003 0.00001 -0.00003 2.58848 R31 2.60965 -0.00000 0.00000 0.00000 0.00001 2.60966 R32 2.04980 0.00001 -0.00001 0.00001 0.00001 2.04981 R33 2.65720 0.00001 -0.00000 0.00001 0.00001 2.65721 R34 2.04529 0.00000 -0.00001 0.00001 -0.00001 2.04528 R35 2.77637 -0.00002 0.00003 -0.00001 0.00002 2.77639 R36 2.64935 -0.00000 0.00001 -0.00000 0.00001 2.64936 R37 2.65116 -0.00001 0.00002 -0.00001 0.00001 2.65117 R38 2.62065 0.00001 -0.00000 0.00001 0.00001 2.62066 R39 2.05013 0.00000 -0.00001 -0.00000 -0.00002 2.05011 R40 2.64903 -0.00001 0.00000 -0.00001 -0.00000 2.64903 R41 2.05002 0.00000 -0.00001 -0.00000 -0.00001 2.05001 R42 2.65071 -0.00001 0.00000 0.00000 0.00000 2.65071 R43 2.70188 0.00002 -0.00002 0.00001 -0.00001 2.70187 R44 2.61845 0.00001 -0.00001 0.00001 -0.00000 2.61845 R45 2.05037 0.00000 -0.00000 -0.00000 -0.00001 2.05036 R46 2.04961 0.00000 -0.00001 0.00000 -0.00001 2.04960 A1 1.55077 0.00001 -0.00002 0.00001 -0.00000 1.55077 A2 1.90285 -0.00001 0.00001 0.00001 0.00001 1.90286 A3 1.78723 0.00001 -0.00000 0.00002 0.00002 1.78724 A4 1.78472 0.00002 0.00000 0.00003 0.00003 1.78475 A5 1.91697 -0.00000 -0.00000 -0.00001 -0.00001 1.91695 A6 2.11049 0.00002 -0.00000 0.00002 0.00002 2.11051 A7 2.24807 -0.00001 0.00003 -0.00003 0.00001 2.24808 A8 1.95534 0.00000 0.00004 0.00001 0.00005 1.95539 A9 2.01095 -0.00002 -0.00000 -0.00003 -0.00004 2.01092 A10 2.15100 0.00000 0.00001 0.00001 0.00001 2.15101 A11 2.12119 0.00001 -0.00001 0.00003 0.00002 2.12122 A12 1.92481 -0.00001 0.00000 -0.00000 -0.00000 1.92481 A13 2.21987 0.00000 0.00001 0.00003 0.00004 2.21991 A14 2.13851 0.00000 -0.00002 -0.00002 -0.00004 2.13847 A15 1.92934 -0.00000 -0.00000 -0.00002 -0.00002 1.92932 A16 1.88103 0.00000 -0.00001 -0.00002 -0.00003 1.88100 A17 1.91707 -0.00001 0.00002 0.00002 0.00004 1.91710 A18 1.92897 -0.00000 0.00002 0.00003 0.00005 1.92901 A19 1.88994 0.00001 -0.00003 0.00002 -0.00000 1.88994 A20 1.91770 -0.00000 0.00000 -0.00003 -0.00003 1.91767 A21 1.82778 0.00002 -0.00006 0.00002 -0.00004 1.82775 A22 1.95600 -0.00000 -0.00001 0.00002 0.00001 1.95601 A23 1.95952 0.00000 0.00000 0.00002 0.00002 1.95954 A24 1.90621 -0.00001 0.00004 0.00001 0.00005 1.90626 A25 1.93850 -0.00002 0.00004 0.00001 0.00006 1.93856 A26 1.87612 0.00001 -0.00002 -0.00008 -0.00009 1.87603 A27 2.08492 0.00003 0.00000 0.00007 0.00007 2.08499 A28 2.12798 -0.00004 0.00002 -0.00004 -0.00003 2.12795 A29 2.06558 0.00001 -0.00002 -0.00002 -0.00004 2.06554 A30 2.07207 -0.00000 0.00002 0.00002 0.00004 2.07211 A31 2.13366 0.00002 -0.00004 0.00005 0.00000 2.13366 A32 2.07582 -0.00001 0.00003 -0.00006 -0.00003 2.07579 A33 2.06528 -0.00001 0.00001 -0.00001 -0.00001 2.06528 A34 2.09045 0.00000 0.00001 0.00004 0.00004 2.09049 A35 2.12667 0.00001 -0.00001 -0.00002 -0.00004 2.12663 A36 2.07789 0.00001 -0.00001 0.00003 0.00002 2.07792 A37 2.06159 0.00000 -0.00002 -0.00002 -0.00004 2.06155 A38 2.14289 -0.00001 0.00003 -0.00001 0.00002 2.14291 A39 2.07551 -0.00001 0.00001 -0.00004 -0.00003 2.07548 A40 2.04774 -0.00002 -0.00001 -0.00004 -0.00005 2.04769 A41 2.08934 0.00003 -0.00001 0.00002 0.00001 2.08935 A42 2.14501 -0.00001 0.00002 0.00002 0.00004 2.14505 A43 2.22082 0.00004 -0.00003 0.00009 0.00006 2.22088 A44 2.04748 -0.00001 -0.00002 -0.00004 -0.00005 2.04742 A45 2.01486 -0.00003 0.00005 -0.00006 -0.00001 2.01485 A46 1.96834 -0.00000 -0.00002 -0.00001 -0.00003 1.96831 A47 2.19490 0.00002 -0.00003 0.00005 0.00002 2.19491 A48 2.11846 -0.00002 0.00005 -0.00004 0.00002 2.11848 A49 1.95199 -0.00000 0.00004 0.00001 0.00005 1.95204 A50 2.10144 -0.00000 -0.00008 -0.00000 -0.00008 2.10136 A51 2.22966 0.00000 0.00004 -0.00001 0.00003 2.22969 A52 1.99825 -0.00001 -0.00005 -0.00002 -0.00007 1.99818 A53 2.09949 -0.00000 -0.00002 0.00001 -0.00001 2.09948 A54 2.18537 0.00001 0.00007 0.00001 0.00008 2.18546 A55 2.12106 -0.00001 0.00007 -0.00001 0.00006 2.12112 A56 2.07886 0.00001 -0.00003 0.00000 -0.00002 2.07884 A57 2.08326 0.00000 -0.00005 0.00001 -0.00004 2.08322 A58 2.10362 -0.00000 0.00002 -0.00001 0.00001 2.10363 A59 2.10848 -0.00000 0.00007 0.00000 0.00007 2.10855 A60 2.07103 0.00000 -0.00009 0.00000 -0.00008 2.07095 A61 2.08763 0.00000 0.00001 -0.00000 0.00001 2.08763 A62 2.10130 -0.00000 -0.00001 -0.00000 -0.00002 2.10128 A63 2.09426 0.00000 -0.00000 0.00001 0.00001 2.09426 A64 2.10041 0.00000 -0.00002 0.00001 -0.00001 2.10041 A65 2.09075 0.00000 0.00001 -0.00000 0.00000 2.09075 A66 2.09202 -0.00000 0.00001 -0.00001 0.00001 2.09203 A67 2.08670 -0.00000 0.00000 -0.00001 -0.00000 2.08670 A68 2.09375 0.00000 0.00000 0.00001 0.00002 2.09377 A69 2.10273 -0.00000 -0.00001 -0.00000 -0.00001 2.10272 A70 2.10474 -0.00000 0.00003 -0.00000 0.00003 2.10477 A71 2.07936 0.00000 -0.00002 0.00001 -0.00000 2.07936 A72 2.09908 -0.00000 -0.00001 -0.00001 -0.00003 2.09905 A73 3.14183 0.00000 0.00000 0.00001 0.00001 3.14184 A74 3.14120 0.00002 -0.00003 0.00014 0.00011 3.14131 D1 -0.00854 0.00001 -0.00010 0.00032 0.00022 -0.00832 D2 3.07483 0.00001 -0.00001 0.00023 0.00022 3.07505 D3 0.00166 -0.00001 0.00012 -0.00030 -0.00018 0.00148 D4 3.12946 -0.00000 0.00035 -0.00008 0.00028 3.12973 D5 -2.88634 0.00002 -0.00030 0.00089 0.00059 -2.88576 D6 -0.82195 0.00001 -0.00030 0.00093 0.00063 -0.82132 D7 1.29170 0.00002 -0.00032 0.00085 0.00053 1.29223 D8 0.00321 0.00001 -0.00001 -0.00004 -0.00004 0.00317 D9 3.13565 -0.00000 0.00000 0.00001 0.00002 3.13567 D10 -0.01053 -0.00001 0.00004 -0.00004 0.00000 -0.01053 D11 3.13041 -0.00000 -0.00003 0.00005 0.00002 3.13043 D12 -0.01158 0.00000 0.00005 -0.00011 -0.00005 -0.01163 D13 -3.03164 0.00001 -0.00019 0.00006 -0.00013 -3.03177 D14 0.00517 -0.00001 -0.00003 0.00009 0.00006 0.00523 D15 -3.12744 0.00000 -0.00004 0.00004 0.00000 -3.12744 D16 0.01466 0.00000 -0.00006 0.00010 0.00003 0.01469 D17 -3.12632 -0.00000 0.00000 0.00002 0.00002 -3.12630 D18 3.02239 -0.00000 0.00020 -0.00009 0.00011 3.02251 D19 -0.11858 -0.00001 0.00027 -0.00017 0.00010 -0.11848 D20 1.75564 -0.00001 0.00009 -0.00008 0.00002 1.75566 D21 -0.35414 -0.00001 0.00008 -0.00009 -0.00001 -0.35415 D22 -2.44303 -0.00000 0.00007 -0.00005 0.00002 -2.44301 D23 -1.23908 0.00000 -0.00020 0.00013 -0.00007 -1.23915 D24 2.93432 0.00000 -0.00022 0.00012 -0.00010 2.93422 D25 0.84543 0.00001 -0.00022 0.00015 -0.00007 0.84536 D26 0.01328 -0.00001 0.00004 -0.00025 -0.00020 0.01308 D27 -3.07298 -0.00001 -0.00003 -0.00017 -0.00020 -3.07318 D28 -0.01221 0.00000 0.00005 0.00002 0.00007 -0.01215 D29 3.14145 0.00000 -0.00021 0.00008 -0.00013 3.14132 D30 1.20713 -0.00000 -0.00004 0.00001 -0.00003 1.20710 D31 -0.89078 -0.00000 -0.00001 -0.00003 -0.00005 -0.89082 D32 -2.95703 0.00000 -0.00005 0.00005 0.00000 -2.95702 D33 -2.99504 -0.00000 -0.00004 -0.00001 -0.00005 -2.99509 D34 1.19024 -0.00000 -0.00002 -0.00005 -0.00007 1.19017 D35 -0.87601 0.00000 -0.00005 0.00003 -0.00002 -0.87602 D36 -0.89368 -0.00000 -0.00004 -0.00001 -0.00006 -0.89374 D37 -2.99159 -0.00000 -0.00002 -0.00006 -0.00008 -2.99166 D38 1.22535 0.00000 -0.00005 0.00003 -0.00003 1.22532 D39 -0.08514 -0.00000 0.00008 0.00008 0.00016 -0.08497 D40 -3.12094 -0.00000 0.00009 0.00002 0.00011 -3.12083 D41 1.93213 0.00001 0.00002 0.00013 0.00015 1.93229 D42 -1.10367 0.00001 0.00004 0.00007 0.00011 -1.10357 D43 -2.24621 -0.00001 0.00009 0.00010 0.00019 -2.24602 D44 1.00116 -0.00001 0.00010 0.00004 0.00015 1.00131 D45 0.14755 0.00000 0.00011 -0.00024 -0.00013 0.14742 D46 -3.00348 0.00000 0.00010 -0.00023 -0.00012 -3.00361 D47 -1.89237 -0.00001 0.00015 -0.00029 -0.00014 -1.89251 D48 1.23978 -0.00001 0.00015 -0.00027 -0.00013 1.23965 D49 2.30649 0.00001 0.00008 -0.00026 -0.00018 2.30631 D50 -0.84455 0.00000 0.00008 -0.00024 -0.00017 -0.84471 D51 -3.06558 -0.00000 0.00004 -0.00011 -0.00008 -3.06566 D52 0.01401 -0.00000 0.00008 -0.00006 0.00002 0.01403 D53 -0.02600 -0.00000 0.00003 -0.00006 -0.00003 -0.02603 D54 3.05360 -0.00000 0.00007 -0.00001 0.00006 3.05366 D55 0.01690 0.00000 -0.00008 0.00016 0.00008 0.01699 D56 3.10789 0.00001 -0.00009 0.00021 0.00012 3.10801 D57 -3.02003 0.00000 -0.00007 0.00010 0.00003 -3.02000 D58 0.07095 0.00001 -0.00008 0.00015 0.00007 0.07102 D59 3.13651 -0.00000 0.00004 -0.00008 -0.00004 3.13647 D60 -0.04772 -0.00000 0.00002 -0.00006 -0.00004 -0.04776 D61 0.05482 -0.00001 0.00001 -0.00014 -0.00013 0.05469 D62 -3.12941 -0.00000 -0.00001 -0.00011 -0.00013 -3.12953 D63 -3.10548 0.00001 -0.00004 0.00012 0.00007 -3.10541 D64 0.07806 0.00001 -0.00006 0.00015 0.00009 0.07815 D65 0.07935 0.00000 -0.00002 0.00009 0.00007 0.07942 D66 -3.02029 0.00000 -0.00004 0.00012 0.00009 -3.02021 D67 -0.03501 0.00000 -0.00003 -0.00001 -0.00003 -0.03505 D68 3.06258 0.00000 -0.00001 -0.00004 -0.00005 3.06252 D69 3.05000 -0.00000 0.00006 -0.00006 0.00000 3.05000 D70 -0.03983 -0.00001 0.00008 -0.00012 -0.00004 -0.03987 D71 0.06163 0.00001 -0.00009 0.00014 0.00006 0.06169 D72 3.14034 0.00000 0.00000 0.00005 0.00005 3.14039 D73 -3.07067 0.00001 -0.00008 0.00013 0.00005 -3.07062 D74 0.00804 0.00000 0.00001 0.00004 0.00004 0.00809 D75 0.00559 0.00001 -0.00013 0.00023 0.00010 0.00570 D76 3.13443 0.00001 0.00015 0.00016 0.00031 3.13474 D77 -3.12095 -0.00000 -0.00038 -0.00001 -0.00039 -3.12134 D78 0.00788 -0.00000 -0.00010 -0.00008 -0.00018 0.00770 D79 -3.00077 -0.00001 -0.00372 -0.00013 -0.00385 -3.00462 D80 0.13796 -0.00000 -0.00370 -0.00012 -0.00382 0.13414 D81 0.15427 -0.00000 -0.00401 -0.00006 -0.00407 0.15020 D82 -2.99019 -0.00000 -0.00399 -0.00005 -0.00404 -2.99423 D83 -3.14063 0.00000 -0.00009 0.00001 -0.00008 -3.14072 D84 0.01222 0.00000 -0.00037 0.00000 -0.00037 0.01184 D85 0.00383 -0.00000 -0.00011 -0.00000 -0.00011 0.00372 D86 -3.12650 -0.00000 -0.00040 -0.00001 -0.00040 -3.12690 D87 3.14075 -0.00000 0.00010 -0.00001 0.00009 3.14085 D88 0.00112 -0.00000 0.00002 -0.00000 0.00002 0.00115 D89 -0.00364 0.00000 0.00012 0.00000 0.00012 -0.00352 D90 3.13991 0.00000 0.00005 0.00001 0.00005 3.13997 D91 -0.00148 0.00000 0.00001 0.00001 0.00002 -0.00146 D92 -3.13927 -0.00000 -0.00006 -0.00000 -0.00007 -3.13934 D93 3.12909 0.00000 0.00029 0.00001 0.00030 3.12939 D94 -0.00870 0.00000 0.00022 0.00000 0.00022 -0.00848 D95 -0.00111 -0.00000 0.00008 -0.00001 0.00007 -0.00103 D96 -3.14095 -0.00000 0.00006 -0.00001 0.00005 -3.14090 D97 3.13670 0.00000 0.00015 0.00000 0.00016 3.13686 D98 -0.00314 -0.00000 0.00014 0.00000 0.00014 -0.00301 D99 0.00129 0.00000 -0.00007 0.00000 -0.00006 0.00123 D100 3.14138 0.00000 -0.00001 0.00001 -0.00000 3.14138 D101 3.14114 0.00000 -0.00005 0.00000 -0.00004 3.14110 D102 -0.00196 0.00000 0.00001 0.00001 0.00001 -0.00194 D103 0.00110 -0.00000 -0.00004 -0.00000 -0.00004 0.00107 D104 3.14071 -0.00000 0.00004 -0.00001 0.00003 3.14074 D105 -3.13898 -0.00000 -0.00009 -0.00000 -0.00009 -3.13907 D106 0.00063 0.00000 -0.00001 -0.00001 -0.00003 0.00061 Item Value Threshold Converged? Maximum Force 0.000077 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.015059 0.000006 NO RMS Displacement 0.002444 0.000004 NO Predicted change in Energy=-5.877003D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178842 5.337904 7.760503 2 9 0 -0.063408 7.403167 1.230306 3 9 0 2.942861 10.139735 4.857448 4 8 0 2.660686 5.910555 5.074297 5 1 0 1.712244 5.732870 5.009893 6 7 0 4.865909 6.188007 1.582956 7 7 0 4.826417 8.206514 2.605003 8 7 0 4.671628 7.212094 3.507077 9 7 0 1.848226 7.718581 8.777641 10 7 0 -0.030202 9.144682 16.000909 11 6 0 4.942201 7.540628 1.470823 12 6 0 4.686841 6.020652 2.880582 13 6 0 4.373260 7.502926 4.884274 14 6 0 2.862337 7.303853 5.167210 15 6 0 2.032938 8.088435 4.103890 16 6 0 1.298146 7.382599 3.148031 17 6 0 0.639632 8.093792 2.153789 18 6 0 0.646876 9.491159 2.118491 19 6 0 1.407780 10.183730 3.046294 20 6 0 2.097281 9.478132 3.996543 21 6 0 2.496473 7.834967 6.495572 22 6 0 2.161968 7.110093 7.622404 23 6 0 1.772224 5.494601 9.386957 24 6 0 1.637924 6.842235 9.765191 25 6 0 1.282706 7.313223 11.110756 26 6 0 1.215167 6.434473 12.201073 27 6 0 0.876686 6.901407 13.462264 28 6 0 0.602084 8.263738 13.645849 29 6 0 0.669546 9.152465 12.562721 30 6 0 1.008506 8.675055 11.306879 31 6 0 0.253561 8.749415 14.944648 32 1 0 5.095203 8.049791 0.528994 33 1 0 4.565068 5.086209 3.407400 34 1 0 1.271100 6.299652 3.123414 35 1 0 0.016980 9.989985 1.380963 36 1 0 2.493623 8.912855 6.617023 37 1 0 1.633571 4.616220 10.003906 38 1 0 1.435799 5.379327 12.078860 39 1 0 0.827110 6.219876 14.304813 40 1 0 0.455585 10.205668 12.711768 41 1 0 1.063299 9.351934 10.461187 42 1 0 4.664796 8.532911 5.076784 43 1 0 4.935523 6.829885 5.535608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206696 0.000000 3 F 5.662953 5.448175 0.000000 4 O 2.788513 4.942150 4.244126 0.000000 5 H 2.817724 4.497567 4.578003 0.967090 0.000000 6 N 6.790073 5.089120 5.480563 4.138774 4.679386 7 N 6.466665 5.142524 3.515485 4.007396 4.647632 8 N 5.274297 5.257448 3.658308 2.862528 3.633801 9 N 2.609885 7.792053 4.735834 4.200453 4.261157 10 N 9.342147 14.872951 11.576095 11.708600 11.639545 11 C 7.214446 5.013269 4.714016 4.565903 5.121097 12 C 5.529000 5.215326 4.890430 2.988279 3.669471 13 C 4.216099 5.748518 2.999921 2.346202 3.198419 14 C 3.325251 4.906022 2.853885 1.410878 1.953318 15 C 4.577939 3.622395 2.367201 2.465546 2.544086 16 C 5.121650 2.352004 3.637168 2.780994 2.521827 17 C 6.434231 1.350573 4.098843 4.168999 3.857691 18 C 7.171384 2.377622 3.632365 5.060923 4.860036 19 C 6.804435 3.632319 2.374591 4.893117 4.874277 20 C 5.596028 4.077514 1.376183 3.769162 3.898989 21 C 2.817137 5.870474 2.862634 2.397989 2.690923 22 C 1.777642 6.774740 4.175345 2.860150 2.987341 23 C 1.683818 8.575728 6.592732 4.422829 4.383954 24 C 2.564055 8.720862 6.054941 4.890660 4.883551 25 C 3.991132 9.972131 7.060393 6.348633 6.316846 26 C 4.674376 11.087418 8.404923 7.290744 7.242402 27 C 6.053943 12.278287 9.423307 8.632638 8.573576 28 C 6.758991 12.463112 9.286259 9.123970 9.067385 29 C 6.315864 11.490034 8.094066 8.399471 8.356198 30 C 5.008297 10.212934 6.890732 7.015500 6.985966 31 C 8.182729 13.783905 10.531711 10.548801 10.484591 32 H 8.255557 5.246068 5.266494 5.582381 6.073795 33 H 4.970607 5.615231 5.502029 2.661721 3.335380 34 H 4.821986 2.565641 4.532978 2.426580 2.018577 35 H 8.186210 2.592449 4.546333 6.105051 5.845176 36 H 3.766551 6.150958 2.191610 3.379603 3.647701 37 H 2.418885 9.360708 7.662212 5.199165 5.117935 38 H 4.382013 11.137085 8.779608 7.130670 7.083199 39 H 6.740403 13.158112 10.444827 9.415949 9.349661 40 H 7.154003 11.829934 8.239007 9.035565 8.994664 41 H 4.964934 9.501385 5.962825 6.588879 6.575360 42 H 4.856993 6.199002 2.365387 3.300486 4.069676 43 H 3.843885 6.622204 3.922462 2.496569 3.445191 6 7 8 9 10 6 N 0.000000 7 N 2.262854 0.000000 8 N 2.188319 1.351506 0.000000 9 N 7.950633 6.870892 6.000581 0.000000 10 N 15.511003 14.279958 13.488437 7.598543 0.000000 11 C 1.359404 1.320294 2.080259 7.936872 15.440893 12 C 1.320570 2.207581 1.346202 6.761361 14.288213 13 C 3.587536 2.428057 1.438846 4.645494 12.069193 14 C 4.255148 3.352209 2.457233 3.773014 11.363295 15 C 4.241752 3.172401 2.843738 4.691999 12.120696 16 C 4.074978 3.663661 3.396817 5.666390 13.040932 17 C 4.671111 4.212537 4.343474 6.743656 13.903086 18 C 5.384965 4.399496 4.829175 6.994966 13.903238 19 C 5.483231 3.973814 4.437977 6.254542 13.075529 20 C 4.931088 3.316863 3.464357 5.100680 12.195990 21 C 5.697412 4.550078 3.748383 2.375207 9.922241 22 C 6.681053 5.785822 4.821277 1.342857 8.896320 23 C 8.423428 7.916910 6.777117 2.307191 7.766349 24 C 8.820254 7.955880 6.964492 1.336961 6.853327 25 C 10.241310 9.257628 8.325320 2.434657 5.384382 26 C 11.230898 10.405085 9.388151 3.710739 4.830624 27 C 12.551526 11.626856 10.658511 4.853592 3.507056 28 C 12.961568 11.821529 10.975511 5.054653 2.592712 29 C 12.122405 10.831922 10.088924 4.215701 3.508681 30 C 10.752658 9.514127 8.740459 2.831434 4.830464 31 C 14.365562 13.170899 12.357212 6.452717 1.162946 32 H 2.151662 2.099196 3.122520 8.870892 16.335505 33 H 2.152455 3.232406 2.130887 6.568873 14.006576 34 H 3.912561 4.067573 3.541658 5.858047 13.252073 35 H 6.165059 5.273494 5.822610 7.951326 14.644439 36 H 6.196319 4.694374 4.160295 2.551685 9.720121 37 H 9.155923 8.822031 7.627394 3.342820 7.696697 38 H 11.071749 10.451949 9.343719 4.066971 5.631121 39 H 13.347605 12.523048 11.504604 5.817080 3.488010 40 H 12.627075 11.191403 10.557596 4.858231 3.490004 41 H 10.163330 8.785936 8.121490 2.473516 5.650417 42 H 4.212583 2.498471 2.051483 4.721498 11.906039 43 H 4.005036 3.239669 2.081025 4.564204 11.812672 11 12 13 14 15 11 C 0.000000 12 C 2.088769 0.000000 13 C 3.460746 2.512021 0.000000 14 C 4.247961 3.194383 1.550023 0.000000 15 C 3.961937 3.579862 2.535533 1.560167 0.000000 16 C 4.014615 3.661923 3.533460 2.555382 1.397065 17 C 4.391415 4.605001 4.663116 3.826895 2.396711 18 C 4.761707 5.380197 5.048620 4.357437 2.798323 19 C 4.686174 5.301973 4.399881 3.861050 2.428908 20 C 4.269280 4.461542 3.141590 2.585200 1.395321 21 C 5.596099 4.599740 2.495769 1.476647 2.449338 22 C 6.764393 5.481491 3.541396 2.560476 3.654277 23 C 8.769274 7.148751 5.574309 4.718899 5.891243 24 C 8.955587 7.574215 5.633998 4.780556 5.810282 25 C 10.313677 8.999702 6.953890 6.149883 7.089427 26 C 11.412827 9.954663 8.040565 7.276278 8.304740 27 C 12.678000 11.281179 9.282767 8.538893 9.503953 28 C 12.945685 11.730629 9.569003 8.827086 9.650236 29 C 11.995157 10.940325 8.683146 7.932168 8.633818 30 C 10.654055 9.569665 7.344747 6.558386 7.299084 31 C 14.317419 13.139323 10.942431 10.222214 11.005686 32 H 1.081525 3.132751 4.448452 5.201457 4.707318 33 H 3.149085 1.079607 2.838744 3.303659 3.988752 34 H 4.212845 3.435709 3.764558 2.778049 2.177493 35 H 5.501384 6.309680 6.118482 5.444908 3.885140 36 H 5.861904 5.209226 2.919478 2.196997 2.684723 37 H 9.607950 7.876334 6.484567 5.668057 6.857548 38 H 11.379654 9.776957 8.056080 7.315034 8.443695 39 H 13.542144 12.060276 10.147313 9.424062 10.440515 40 H 12.393184 11.492176 9.160931 8.434059 9.003682 41 H 9.957578 9.038422 6.743637 5.954609 6.553767 42 H 3.750272 3.336949 1.087622 2.183487 2.840908 43 H 4.126461 2.786730 1.092410 2.158347 3.472573 16 17 18 19 20 16 C 0.000000 17 C 1.388508 0.000000 18 C 2.435186 1.397832 0.000000 19 C 2.805121 2.398845 1.385442 0.000000 20 C 2.397883 2.727064 2.372957 1.369764 0.000000 21 C 3.584223 4.729264 5.032179 4.312710 3.017365 22 C 4.565135 5.761156 6.185308 5.563886 4.331126 23 C 6.535555 7.768995 8.370751 7.894603 6.710494 24 C 6.647875 7.777945 8.152975 7.507472 6.358951 25 C 7.963042 9.013884 9.274078 8.561017 7.480801 26 C 9.102933 10.199632 10.551054 9.894646 8.795242 27 C 10.334049 11.373636 11.637904 10.933807 9.885809 28 C 10.557703 11.493378 11.592608 10.802134 9.839689 29 C 9.600205 10.462674 10.449745 9.600567 8.690448 30 C 8.265660 9.178943 9.231645 8.406711 7.434472 31 C 11.921389 12.813469 12.853606 12.039947 11.126155 32 H 4.660702 4.742785 4.938791 4.948493 4.801208 33 H 4.001682 5.101582 6.034658 6.006961 5.072085 34 H 1.083564 2.134915 3.403710 3.887247 3.398185 35 H 3.400350 2.140211 1.090663 2.178346 3.380962 36 H 3.975519 4.901898 4.897112 3.942625 2.709897 37 H 7.400567 8.643250 9.323002 8.913839 7.742197 38 H 9.153784 10.320332 10.804560 10.230852 9.086342 39 H 11.227091 12.296101 12.619042 11.950044 10.885310 40 H 10.007232 10.768697 10.619070 9.712289 8.898293 41 H 7.577314 8.412805 8.354243 7.469350 6.548027 42 H 4.046929 4.993864 5.080691 4.178068 2.941513 43 H 4.385946 5.611492 6.095208 5.467168 4.175829 21 22 23 24 25 21 C 0.000000 22 C 1.380973 0.000000 23 C 3.789717 2.423915 0.000000 24 C 3.523213 2.222140 1.406134 0.000000 25 C 4.800559 3.603188 2.553134 1.469202 0.000000 26 C 6.012975 4.724098 3.018761 2.505696 1.401982 27 C 7.213185 5.983265 4.403319 3.775094 2.421577 28 C 7.409387 6.328193 5.213013 4.260651 2.791670 29 C 6.471766 5.550255 4.968031 3.755142 2.422184 30 C 5.105729 4.165926 3.792710 2.476328 1.402938 31 C 8.789411 7.742393 6.617256 5.690393 4.221435 32 H 6.511498 7.733263 9.799729 9.935708 11.271706 33 H 4.622938 5.257114 6.612251 7.216183 8.664593 34 H 3.902587 4.657399 6.334919 6.673991 8.051403 35 H 6.078751 7.200718 9.348010 9.101157 10.170349 36 H 1.084712 2.090630 4.458409 3.864020 4.921258 37 H 4.838733 3.488575 1.082314 2.238782 2.936332 38 H 6.190985 4.835584 2.715292 2.744817 2.168091 39 H 8.147363 6.872330 5.060095 4.653269 3.406607 40 H 6.958918 6.196447 5.914563 4.625249 3.407874 41 H 4.481214 3.780425 4.066394 2.667057 2.150912 42 H 2.683600 3.843012 6.014639 5.831080 7.023887 43 H 2.807255 3.482218 5.159683 5.363178 6.682736 26 27 28 29 30 26 C 0.000000 27 C 1.386795 0.000000 28 C 2.410282 1.401804 0.000000 29 C 2.795706 2.432970 1.402695 0.000000 30 C 2.421260 2.794439 2.409386 1.385624 0.000000 31 C 3.716295 2.449670 1.429765 2.451340 3.716024 32 H 12.405698 13.652258 13.866715 12.869068 11.543606 33 H 9.506225 10.862752 11.429250 10.748461 9.377138 34 H 9.078832 10.363855 10.725057 9.879318 8.525291 35 H 11.452165 12.499450 12.399585 11.232052 10.061609 36 H 6.241669 7.315581 7.307781 6.223825 4.925126 37 H 2.882472 4.213691 5.256624 5.296639 4.308431 38 H 1.084872 2.131464 3.386792 3.880442 3.411797 39 H 2.149968 1.084818 2.159222 3.414643 3.879229 40 H 3.880682 3.414485 2.159875 1.085003 2.149933 41 H 3.400272 3.878965 3.396905 2.147388 1.084602 42 H 8.188948 9.344937 9.487200 8.507944 7.225147 43 H 7.643678 8.905680 9.306483 8.542438 7.220365 31 32 33 34 35 31 C 0.000000 32 H 15.223076 0.000000 33 H 12.849757 4.165223 0.000000 34 H 12.115209 4.941434 3.521834 0.000000 35 H 13.622354 5.502596 6.988460 4.269369 0.000000 36 H 8.625192 6.676615 5.407012 4.530860 5.891545 37 H 6.587766 10.655809 7.233841 7.092708 10.288142 38 H 4.579074 12.406531 9.223473 9.004118 11.735255 39 H 2.671501 14.537482 11.576317 11.190494 13.486879 40 H 2.673432 13.213397 11.387185 10.385497 11.341342 41 H 4.595664 10.798161 8.956266 7.950001 9.162552 42 H 10.811133 4.593588 3.830997 4.507801 6.114275 43 H 10.683416 5.155565 2.776133 4.419030 7.172125 36 37 38 39 40 36 H 0.000000 37 H 5.538207 0.000000 38 H 6.590635 2.219657 0.000000 39 H 8.314536 4.660460 2.455990 0.000000 40 H 6.555218 6.321558 4.965376 4.308406 0.000000 41 H 4.125071 4.791795 4.305488 4.963772 2.482598 42 H 2.688993 6.986080 8.330701 10.258385 8.877418 43 H 3.386900 5.980709 7.560842 9.703098 9.108404 41 42 43 41 H 0.000000 42 H 6.529424 0.000000 43 H 6.753975 1.784407 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401317 0.0577751 0.0549361 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0631152873 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0183478319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.003540 -0.002015 0.001113 Rot= 1.000000 0.000034 -0.000013 -0.000134 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2545 366. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2300 378. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.59122582 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003450 0.000051629 0.000009554 2 9 0.000008888 0.000005011 0.000000920 3 9 -0.000046257 -0.000053188 -0.000049164 4 8 0.000026751 0.000046136 0.000039111 5 1 -0.000028222 -0.000000706 -0.000019620 6 7 0.000021324 0.000007960 -0.000027756 7 7 0.000015811 -0.000001218 -0.000006394 8 7 0.000043115 -0.000007116 -0.000002694 9 7 -0.000002046 0.000009692 0.000013838 10 7 0.000013659 -0.000005692 -0.000016488 11 6 -0.000032270 0.000002851 0.000002652 12 6 -0.000031693 0.000008010 0.000036848 13 6 -0.000026164 0.000013574 -0.000000835 14 6 -0.000055743 -0.000039250 0.000013831 15 6 -0.000007196 -0.000010570 -0.000012434 16 6 0.000014959 -0.000010050 0.000026504 17 6 -0.000006421 0.000043081 -0.000002807 18 6 0.000005483 -0.000052584 -0.000003848 19 6 -0.000038503 0.000024150 -0.000031576 20 6 0.000095570 0.000036502 0.000089438 21 6 0.000025654 -0.000036402 -0.000033434 22 6 0.000001284 -0.000047419 -0.000014612 23 6 0.000000222 -0.000017458 -0.000022693 24 6 -0.000008016 0.000012554 0.000021627 25 6 0.000004382 0.000016467 -0.000015901 26 6 -0.000005159 0.000000741 -0.000000720 27 6 -0.000000639 0.000017286 -0.000006627 28 6 0.000015544 -0.000013910 -0.000026829 29 6 -0.000001197 -0.000007696 0.000017677 30 6 0.000004702 -0.000015481 -0.000011238 31 6 -0.000027939 0.000013153 0.000037060 32 1 0.000003110 -0.000002332 -0.000005778 33 1 0.000005755 -0.000008461 0.000000238 34 1 -0.000007784 -0.000006605 -0.000015915 35 1 -0.000005746 0.000014396 0.000000536 36 1 0.000006521 0.000008748 0.000013738 37 1 0.000003719 -0.000003399 0.000000906 38 1 0.000001736 -0.000007402 -0.000004383 39 1 -0.000000668 -0.000003731 0.000004357 40 1 0.000000319 0.000002793 0.000001063 41 1 0.000000565 0.000003822 -0.000000401 42 1 0.000003242 0.000014125 0.000006442 43 1 0.000012800 -0.000002012 -0.000004192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095570 RMS 0.000023421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085400 RMS 0.000012061 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= -8.13D-08 DEPred=-5.88D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 8.07D-03 DXMaxT set to 3.84D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00027 0.00319 0.00517 0.00758 0.01101 Eigenvalues --- 0.01300 0.01528 0.01562 0.01753 0.01796 Eigenvalues --- 0.01822 0.01848 0.02011 0.02024 0.02062 Eigenvalues --- 0.02065 0.02123 0.02127 0.02147 0.02165 Eigenvalues --- 0.02166 0.02185 0.02195 0.02200 0.02222 Eigenvalues --- 0.02232 0.02302 0.02394 0.02474 0.02503 Eigenvalues --- 0.02515 0.02578 0.03439 0.04522 0.05511 Eigenvalues --- 0.05540 0.06146 0.06282 0.06834 0.07634 Eigenvalues --- 0.07934 0.08450 0.09232 0.11974 0.13024 Eigenvalues --- 0.15759 0.15776 0.15866 0.15975 0.16000 Eigenvalues --- 0.16003 0.16006 0.16014 0.16059 0.16102 Eigenvalues --- 0.16403 0.17225 0.20276 0.22039 0.22684 Eigenvalues --- 0.22902 0.23095 0.23676 0.23764 0.23826 Eigenvalues --- 0.24025 0.24280 0.24903 0.24965 0.25005 Eigenvalues --- 0.25133 0.25151 0.25651 0.25899 0.26940 Eigenvalues --- 0.28267 0.29394 0.32713 0.33641 0.34351 Eigenvalues --- 0.34419 0.34914 0.35066 0.35265 0.35299 Eigenvalues --- 0.35315 0.35384 0.35459 0.35618 0.35732 Eigenvalues --- 0.35907 0.36063 0.36357 0.38722 0.40377 Eigenvalues --- 0.40803 0.41144 0.41610 0.42329 0.42842 Eigenvalues --- 0.43393 0.44549 0.44804 0.45360 0.45931 Eigenvalues --- 0.46429 0.46654 0.46757 0.47960 0.48663 Eigenvalues --- 0.49404 0.51170 0.51798 0.52232 0.53807 Eigenvalues --- 0.54332 0.54748 0.56175 0.56755 0.59946 Eigenvalues --- 0.65981 0.79554 1.27789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.71383294D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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: 3.00000 -1.88965 -0.78305 0.67270 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00371649 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000912 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 3.35926 -0.00005 0.00004 -0.00010 -0.00006 3.35919 R2 3.18196 -0.00001 -0.00012 0.00003 -0.00009 3.18186 R3 2.55221 -0.00001 -0.00000 -0.00001 -0.00001 2.55220 R4 2.60061 -0.00009 0.00001 -0.00007 -0.00006 2.60055 R5 1.82753 0.00003 -0.00006 0.00003 -0.00003 1.82751 R6 2.66617 -0.00005 0.00013 -0.00009 0.00004 2.66621 R7 2.56890 -0.00000 0.00002 -0.00001 0.00001 2.56891 R8 2.49552 0.00003 0.00006 -0.00001 0.00005 2.49557 R9 2.55398 0.00001 0.00003 -0.00002 0.00002 2.55399 R10 2.49499 0.00000 -0.00001 0.00000 -0.00000 2.49499 R11 2.54395 -0.00001 -0.00005 0.00001 -0.00004 2.54392 R12 2.71902 0.00001 0.00005 -0.00001 0.00004 2.71906 R13 2.53763 0.00001 -0.00002 -0.00001 -0.00003 2.53760 R14 2.52649 -0.00001 0.00006 -0.00002 0.00004 2.52653 R15 2.19765 -0.00002 0.00001 -0.00001 0.00000 2.19765 R16 2.04379 0.00000 0.00001 -0.00000 0.00001 2.04379 R17 2.04016 0.00001 -0.00001 0.00001 0.00000 2.04016 R18 2.92912 0.00002 -0.00006 0.00001 -0.00005 2.92907 R19 2.05531 0.00002 -0.00001 0.00001 0.00001 2.05531 R20 2.06436 0.00001 -0.00000 0.00001 0.00000 2.06436 R21 2.94829 -0.00001 -0.00016 0.00009 -0.00008 2.94821 R22 2.79046 -0.00004 -0.00004 -0.00004 -0.00008 2.79038 R23 2.64007 -0.00000 -0.00003 0.00001 -0.00002 2.64005 R24 2.63677 -0.00000 0.00005 0.00000 0.00005 2.63683 R25 2.62390 0.00001 0.00001 0.00000 0.00001 2.62391 R26 2.04764 0.00001 0.00002 0.00000 0.00002 2.04766 R27 2.64152 -0.00003 0.00002 -0.00002 -0.00000 2.64152 R28 2.61811 -0.00000 0.00004 -0.00002 0.00002 2.61813 R29 2.06105 0.00001 0.00001 0.00001 0.00001 2.06107 R30 2.58848 0.00005 -0.00003 0.00004 0.00001 2.58849 R31 2.60966 -0.00002 -0.00000 -0.00001 -0.00001 2.60965 R32 2.04981 0.00001 0.00002 0.00000 0.00002 2.04983 R33 2.65721 0.00002 0.00003 -0.00000 0.00003 2.65724 R34 2.04528 0.00000 -0.00001 -0.00000 -0.00001 2.04527 R35 2.77639 -0.00002 0.00001 -0.00001 -0.00000 2.77639 R36 2.64936 -0.00000 0.00002 -0.00000 0.00002 2.64938 R37 2.65117 -0.00001 0.00000 -0.00000 -0.00000 2.65117 R38 2.62066 0.00000 0.00002 -0.00001 0.00001 2.62068 R39 2.05011 0.00001 -0.00002 0.00001 -0.00001 2.05010 R40 2.64903 -0.00001 -0.00001 -0.00000 -0.00002 2.64901 R41 2.05001 0.00001 -0.00001 0.00001 -0.00000 2.05000 R42 2.65071 -0.00001 0.00000 -0.00001 -0.00001 2.65070 R43 2.70187 0.00002 -0.00001 0.00002 0.00001 2.70188 R44 2.61845 0.00001 0.00000 0.00000 0.00001 2.61846 R45 2.05036 0.00000 -0.00002 0.00001 -0.00001 2.05035 R46 2.04960 0.00000 -0.00001 0.00000 -0.00000 2.04960 A1 1.55077 0.00001 0.00000 -0.00000 0.00000 1.55077 A2 1.90286 -0.00001 0.00002 0.00002 0.00004 1.90290 A3 1.78724 -0.00000 0.00004 -0.00003 0.00000 1.78724 A4 1.78475 0.00000 0.00007 -0.00005 0.00003 1.78477 A5 1.91695 0.00000 -0.00003 0.00002 -0.00001 1.91694 A6 2.11051 0.00001 0.00004 -0.00002 0.00003 2.11053 A7 2.24808 -0.00001 -0.00002 -0.00002 -0.00004 2.24803 A8 1.95539 -0.00001 0.00007 -0.00003 0.00004 1.95543 A9 2.01092 -0.00000 -0.00008 0.00005 -0.00002 2.01089 A10 2.15101 -0.00001 0.00002 -0.00003 -0.00001 2.15100 A11 2.12122 0.00001 0.00006 -0.00003 0.00003 2.12125 A12 1.92481 -0.00000 -0.00000 0.00000 0.00000 1.92481 A13 2.21991 -0.00000 0.00007 -0.00004 0.00003 2.21994 A14 2.13847 0.00001 -0.00007 0.00004 -0.00003 2.13843 A15 1.92932 0.00000 -0.00002 -0.00001 -0.00004 1.92928 A16 1.88100 0.00000 -0.00006 0.00004 -0.00002 1.88098 A17 1.91710 -0.00001 0.00005 -0.00006 -0.00001 1.91710 A18 1.92901 -0.00001 0.00008 0.00000 0.00008 1.92910 A19 1.88994 0.00001 0.00002 0.00002 0.00003 1.88997 A20 1.91767 -0.00000 -0.00007 0.00001 -0.00006 1.91761 A21 1.82775 0.00002 -0.00003 0.00006 0.00003 1.82778 A22 1.95601 0.00000 0.00005 0.00001 0.00006 1.95607 A23 1.95954 -0.00001 -0.00003 -0.00002 -0.00004 1.95949 A24 1.90626 -0.00001 0.00007 0.00001 0.00009 1.90635 A25 1.93856 -0.00001 0.00004 0.00005 0.00009 1.93865 A26 1.87603 0.00001 -0.00010 -0.00011 -0.00021 1.87582 A27 2.08499 0.00003 0.00015 -0.00004 0.00011 2.08510 A28 2.12795 -0.00003 -0.00006 0.00000 -0.00006 2.12789 A29 2.06554 0.00001 -0.00007 0.00003 -0.00004 2.06550 A30 2.07211 -0.00001 0.00007 -0.00004 0.00003 2.07214 A31 2.13366 0.00002 0.00004 0.00005 0.00009 2.13376 A32 2.07579 -0.00001 -0.00010 -0.00002 -0.00012 2.07567 A33 2.06528 -0.00001 -0.00002 0.00000 -0.00002 2.06526 A34 2.09049 -0.00001 0.00009 -0.00003 0.00005 2.09055 A35 2.12663 0.00001 -0.00007 0.00003 -0.00004 2.12660 A36 2.07792 0.00000 0.00005 -0.00001 0.00005 2.07796 A37 2.06155 0.00001 -0.00007 0.00004 -0.00004 2.06152 A38 2.14291 -0.00001 0.00002 -0.00003 -0.00001 2.14290 A39 2.07548 -0.00001 -0.00007 0.00001 -0.00006 2.07542 A40 2.04769 -0.00001 -0.00009 0.00004 -0.00006 2.04763 A41 2.08935 0.00002 0.00003 0.00001 0.00003 2.08938 A42 2.14505 -0.00001 0.00007 -0.00004 0.00003 2.14508 A43 2.22088 0.00001 0.00011 -0.00006 0.00006 2.22094 A44 2.04742 0.00000 -0.00006 0.00005 -0.00001 2.04741 A45 2.01485 -0.00002 -0.00005 0.00001 -0.00004 2.01480 A46 1.96831 0.00001 -0.00004 0.00004 -0.00000 1.96831 A47 2.19491 0.00000 0.00004 -0.00004 0.00000 2.19491 A48 2.11848 -0.00001 0.00000 0.00001 0.00001 2.11849 A49 1.95204 -0.00000 0.00009 -0.00003 0.00006 1.95210 A50 2.10136 0.00000 -0.00011 0.00000 -0.00011 2.10125 A51 2.22969 0.00000 0.00003 0.00002 0.00006 2.22975 A52 1.99818 -0.00001 -0.00011 0.00002 -0.00010 1.99808 A53 2.09948 -0.00001 -0.00000 -0.00003 -0.00004 2.09944 A54 2.18546 0.00001 0.00012 0.00002 0.00014 2.18560 A55 2.12112 -0.00001 0.00006 -0.00000 0.00006 2.12118 A56 2.07884 0.00001 -0.00002 0.00000 -0.00002 2.07882 A57 2.08322 0.00000 -0.00004 -0.00000 -0.00004 2.08318 A58 2.10363 -0.00000 0.00001 0.00000 0.00001 2.10364 A59 2.10855 -0.00000 0.00010 -0.00002 0.00008 2.10864 A60 2.07095 0.00000 -0.00010 0.00001 -0.00009 2.07086 A61 2.08763 0.00000 0.00001 0.00001 0.00001 2.08765 A62 2.10128 -0.00000 -0.00002 0.00001 -0.00002 2.10126 A63 2.09426 -0.00000 0.00002 -0.00001 0.00001 2.09427 A64 2.10041 -0.00000 -0.00000 -0.00001 -0.00001 2.10039 A65 2.09075 0.00000 0.00000 0.00001 0.00001 2.09077 A66 2.09203 -0.00000 -0.00000 -0.00000 -0.00000 2.09202 A67 2.08670 0.00000 -0.00002 0.00001 -0.00000 2.08669 A68 2.09377 -0.00000 0.00003 -0.00001 0.00002 2.09379 A69 2.10272 -0.00000 -0.00002 -0.00000 -0.00002 2.10270 A70 2.10477 -0.00000 0.00004 -0.00001 0.00003 2.10481 A71 2.07936 0.00000 0.00001 0.00000 0.00001 2.07937 A72 2.09905 -0.00000 -0.00005 0.00001 -0.00004 2.09901 A73 3.14184 0.00000 0.00002 -0.00000 0.00002 3.14186 A74 3.14131 0.00002 0.00029 -0.00006 0.00023 3.14154 D1 -0.00832 0.00000 0.00031 -0.00030 0.00001 -0.00831 D2 3.07505 0.00000 0.00037 -0.00013 0.00024 3.07529 D3 0.00148 -0.00000 -0.00024 0.00030 0.00006 0.00154 D4 3.12973 0.00000 0.00036 0.00015 0.00051 3.13024 D5 -2.88576 0.00001 0.00144 -0.00006 0.00139 -2.88437 D6 -0.82132 0.00001 0.00154 0.00000 0.00155 -0.81977 D7 1.29223 0.00002 0.00142 -0.00014 0.00129 1.29352 D8 0.00317 0.00001 -0.00001 0.00019 0.00017 0.00334 D9 3.13567 -0.00000 -0.00001 0.00005 0.00004 3.13570 D10 -0.01053 -0.00001 0.00001 -0.00024 -0.00024 -0.01076 D11 3.13043 -0.00000 0.00004 -0.00003 0.00001 3.13044 D12 -0.01163 0.00001 -0.00001 -0.00011 -0.00012 -0.01175 D13 -3.03177 0.00001 0.00004 0.00007 0.00011 -3.03165 D14 0.00523 -0.00001 0.00001 -0.00005 -0.00004 0.00519 D15 -3.12744 0.00000 0.00001 0.00009 0.00010 -3.12735 D16 0.01469 0.00000 -0.00000 0.00024 0.00024 0.01493 D17 -3.12630 -0.00000 -0.00003 0.00003 -0.00000 -3.12630 D18 3.02251 -0.00000 -0.00005 0.00004 -0.00001 3.02250 D19 -0.11848 -0.00001 -0.00008 -0.00017 -0.00025 -0.11873 D20 1.75566 -0.00001 -0.00003 -0.00015 -0.00018 1.75548 D21 -0.35415 -0.00001 -0.00008 -0.00017 -0.00025 -0.35440 D22 -2.44301 -0.00000 0.00001 -0.00017 -0.00016 -2.44318 D23 -1.23915 0.00000 0.00003 0.00007 0.00010 -1.23906 D24 2.93422 0.00000 -0.00002 0.00005 0.00003 2.93425 D25 0.84536 0.00001 0.00006 0.00005 0.00011 0.84547 D26 0.01308 -0.00000 -0.00029 0.00021 -0.00008 0.01299 D27 -3.07318 -0.00000 -0.00035 0.00005 -0.00030 -3.07348 D28 -0.01215 0.00000 0.00011 0.00002 0.00013 -0.01202 D29 3.14132 0.00000 -0.00015 -0.00003 -0.00018 3.14114 D30 1.20710 -0.00000 0.00001 -0.00008 -0.00007 1.20703 D31 -0.89082 -0.00001 -0.00007 -0.00013 -0.00021 -0.89103 D32 -2.95702 -0.00000 -0.00002 -0.00004 -0.00006 -2.95708 D33 -2.99509 0.00000 -0.00002 -0.00004 -0.00006 -2.99515 D34 1.19017 -0.00000 -0.00011 -0.00009 -0.00020 1.18998 D35 -0.87602 -0.00000 -0.00005 0.00000 -0.00005 -0.87607 D36 -0.89374 0.00000 -0.00005 -0.00001 -0.00006 -0.89380 D37 -2.99166 -0.00000 -0.00014 -0.00007 -0.00020 -2.99186 D38 1.22532 0.00000 -0.00008 0.00003 -0.00005 1.22527 D39 -0.08497 -0.00001 0.00015 -0.00000 0.00015 -0.08482 D40 -3.12083 -0.00001 0.00004 -0.00001 0.00003 -3.12080 D41 1.93229 0.00001 0.00019 0.00009 0.00028 1.93257 D42 -1.10357 0.00001 0.00008 0.00008 0.00016 -1.10341 D43 -2.24602 -0.00001 0.00023 0.00009 0.00031 -2.24571 D44 1.00131 -0.00001 0.00011 0.00008 0.00019 1.00151 D45 0.14742 -0.00000 -0.00044 -0.00055 -0.00099 0.14643 D46 -3.00361 -0.00000 -0.00043 -0.00036 -0.00078 -3.00439 D47 -1.89251 -0.00002 -0.00042 -0.00064 -0.00106 -1.89357 D48 1.23965 -0.00002 -0.00040 -0.00045 -0.00085 1.23880 D49 2.30631 0.00000 -0.00047 -0.00062 -0.00109 2.30522 D50 -0.84471 0.00000 -0.00045 -0.00043 -0.00088 -0.84560 D51 -3.06566 -0.00000 -0.00021 0.00001 -0.00020 -3.06586 D52 0.01403 -0.00000 -0.00002 -0.00013 -0.00015 0.01388 D53 -0.02603 -0.00000 -0.00010 0.00001 -0.00009 -0.02612 D54 3.05366 -0.00001 0.00009 -0.00013 -0.00004 3.05362 D55 0.01699 0.00000 0.00028 -0.00003 0.00024 0.01723 D56 3.10801 0.00001 0.00036 0.00007 0.00043 3.10844 D57 -3.02000 0.00000 0.00015 -0.00003 0.00011 -3.01989 D58 0.07102 0.00001 0.00024 0.00007 0.00030 0.07133 D59 3.13647 -0.00000 -0.00012 -0.00001 -0.00013 3.13633 D60 -0.04776 -0.00000 -0.00009 -0.00008 -0.00017 -0.04793 D61 0.05469 -0.00000 -0.00031 0.00012 -0.00019 0.05450 D62 -3.12953 -0.00000 -0.00028 0.00005 -0.00023 -3.12976 D63 -3.10541 0.00000 0.00019 0.00000 0.00019 -3.10521 D64 0.07815 0.00001 0.00023 0.00006 0.00029 0.07844 D65 0.07942 0.00000 0.00016 0.00007 0.00023 0.07965 D66 -3.02021 0.00000 0.00020 0.00012 0.00032 -3.01988 D67 -0.03505 0.00000 -0.00003 0.00001 -0.00002 -0.03507 D68 3.06252 0.00000 -0.00008 -0.00004 -0.00012 3.06240 D69 3.05000 -0.00000 -0.00008 0.00003 -0.00006 3.04994 D70 -0.03987 -0.00001 -0.00017 -0.00008 -0.00025 -0.04011 D71 0.06169 -0.00000 -0.00002 0.00013 0.00011 0.06180 D72 3.14039 0.00000 0.00004 0.00032 0.00036 3.14075 D73 -3.07062 -0.00000 -0.00003 -0.00006 -0.00009 -3.07072 D74 0.00809 0.00000 0.00002 0.00013 0.00015 0.00824 D75 0.00570 -0.00000 0.00014 -0.00026 -0.00012 0.00558 D76 3.13474 -0.00000 0.00041 -0.00020 0.00021 3.13495 D77 -3.12134 -0.00000 -0.00053 -0.00009 -0.00061 -3.12195 D78 0.00770 -0.00000 -0.00025 -0.00003 -0.00028 0.00742 D79 -3.00462 -0.00000 -0.00504 -0.00019 -0.00523 -3.00985 D80 0.13414 -0.00000 -0.00500 -0.00015 -0.00515 0.12899 D81 0.15020 -0.00000 -0.00533 -0.00024 -0.00558 0.14463 D82 -2.99423 -0.00000 -0.00529 -0.00020 -0.00550 -2.99972 D83 -3.14072 0.00000 -0.00011 0.00006 -0.00005 -3.14077 D84 0.01184 0.00000 -0.00048 0.00005 -0.00043 0.01141 D85 0.00372 -0.00000 -0.00015 0.00002 -0.00013 0.00359 D86 -3.12690 -0.00000 -0.00052 0.00001 -0.00051 -3.12741 D87 3.14085 -0.00000 0.00012 -0.00005 0.00007 3.14091 D88 0.00115 -0.00000 0.00004 -0.00005 -0.00002 0.00113 D89 -0.00352 0.00000 0.00016 -0.00001 0.00015 -0.00337 D90 3.13997 -0.00000 0.00008 -0.00002 0.00006 3.14003 D91 -0.00146 0.00000 0.00003 -0.00000 0.00002 -0.00144 D92 -3.13934 -0.00000 -0.00009 -0.00001 -0.00010 -3.13944 D93 3.12939 0.00000 0.00040 -0.00000 0.00039 3.12979 D94 -0.00848 -0.00000 0.00028 -0.00001 0.00027 -0.00821 D95 -0.00103 -0.00000 0.00009 -0.00001 0.00007 -0.00096 D96 -3.14090 -0.00000 0.00007 -0.00003 0.00004 -3.14086 D97 3.13686 -0.00000 0.00020 -0.00001 0.00019 3.13705 D98 -0.00301 -0.00000 0.00018 -0.00002 0.00016 -0.00285 D99 0.00123 0.00000 -0.00008 0.00002 -0.00006 0.00118 D100 3.14138 0.00000 0.00000 0.00001 0.00002 3.14139 D101 3.14110 0.00000 -0.00005 0.00003 -0.00002 3.14107 D102 -0.00194 0.00000 0.00002 0.00003 0.00005 -0.00190 D103 0.00107 -0.00000 -0.00005 -0.00001 -0.00005 0.00101 D104 3.14074 -0.00000 0.00004 -0.00000 0.00003 3.14078 D105 -3.13907 -0.00000 -0.00012 -0.00000 -0.00013 -3.13920 D106 0.00061 0.00000 -0.00004 0.00000 -0.00004 0.00057 Item Value Threshold Converged? Maximum Force 0.000085 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.022374 0.000006 NO RMS Displacement 0.003717 0.000004 NO Predicted change in Energy=-7.725193D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180178 5.337900 7.760550 2 9 0 -0.064706 7.400360 1.232219 3 9 0 2.941695 10.139736 4.857047 4 8 0 2.663263 5.910469 5.074756 5 1 0 1.715060 5.731896 5.009485 6 7 0 4.866746 6.189158 1.582598 7 7 0 4.825541 8.207921 2.604040 8 7 0 4.672307 7.213611 3.506516 9 7 0 1.848782 7.718485 8.777542 10 7 0 -0.030613 9.145314 16.000359 11 6 0 4.941460 7.541833 1.469994 12 6 0 4.688346 6.022019 2.880370 13 6 0 4.374201 7.504518 4.883775 14 6 0 2.863609 7.303998 5.167319 15 6 0 2.032931 8.087650 4.104370 16 6 0 1.298101 7.381143 3.149052 17 6 0 0.638219 8.091694 2.155249 18 6 0 0.644015 9.489069 2.120047 19 6 0 1.404999 10.182405 3.047230 20 6 0 2.096003 9.477419 3.996852 21 6 0 2.497605 7.834967 6.495652 22 6 0 2.163051 7.110053 7.622437 23 6 0 1.772923 5.494530 9.386800 24 6 0 1.638153 6.842129 9.765042 25 6 0 1.282572 7.313176 11.110488 26 6 0 1.208612 6.433483 12.199638 27 6 0 0.869966 6.900576 13.460734 28 6 0 0.601644 8.264000 13.645423 29 6 0 0.675445 9.153649 12.563471 30 6 0 1.014491 8.676067 11.307714 31 6 0 0.253022 8.749850 14.944137 32 1 0 5.093502 8.050854 0.527930 33 1 0 4.567837 5.087625 3.407568 34 1 0 1.271913 6.298164 3.124416 35 1 0 0.012896 9.987280 1.383139 36 1 0 2.494471 8.912864 6.617115 37 1 0 1.634673 4.616068 10.003719 38 1 0 1.423960 5.377347 12.076621 39 1 0 0.815337 6.218270 14.302339 40 1 0 0.466344 10.207707 12.713338 41 1 0 1.074172 9.353693 10.462955 42 1 0 4.664856 8.534827 5.075896 43 1 0 4.937414 6.832220 5.535058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.205023 0.000000 3 F 5.662850 5.448119 0.000000 4 O 2.788314 4.942336 4.244011 0.000000 5 H 2.817788 4.496562 4.577873 0.967076 0.000000 6 N 6.790390 5.090088 5.480411 4.138621 4.678223 7 N 6.467191 5.142817 3.515228 4.007265 4.646714 8 N 5.275017 5.258003 3.658027 2.862485 3.633140 9 N 2.609843 7.790670 4.735736 4.200348 4.261769 10 N 9.342294 14.870911 11.575703 11.708543 11.640366 11 C 7.214783 5.013805 4.713840 4.565725 5.119914 12 C 5.529474 5.216102 4.890157 2.988099 3.668478 13 C 4.217084 5.748791 2.999527 2.346226 3.198284 14 C 3.325277 4.906050 2.853730 1.410897 1.953351 15 C 4.577167 3.622389 2.367157 2.465580 2.543590 16 C 5.120431 2.351991 3.637098 2.781167 2.520928 17 C 6.432762 1.350567 4.098803 4.169181 3.856799 18 C 7.169887 2.377653 3.632336 5.061032 4.859253 19 C 6.803346 3.632364 2.374593 4.893212 4.873767 20 C 5.595367 4.077503 1.376152 3.769191 3.898652 21 C 2.817103 5.870098 2.862552 2.397933 2.691464 22 C 1.777609 6.773630 4.175242 2.860051 2.987898 23 C 1.683769 8.573579 6.592620 4.422604 4.384128 24 C 2.564075 8.718969 6.054903 4.890564 4.884041 25 C 3.991177 9.970104 7.060288 6.348539 6.317415 26 C 4.674371 11.083342 8.405566 7.290644 7.242031 27 C 6.053983 12.274363 9.423781 8.632546 8.573425 28 C 6.759109 12.461041 9.285999 9.123909 9.068113 29 C 6.316028 11.489958 8.093037 8.399434 8.357745 30 C 5.008448 10.213114 6.889670 7.015464 6.987605 31 C 8.182863 13.781828 10.531388 10.548745 10.485367 32 H 8.255808 5.246548 5.266399 5.582199 6.072542 33 H 4.971118 5.616168 5.501741 2.661578 3.334601 34 H 4.820870 2.565501 4.532974 2.426930 2.017553 35 H 8.184450 2.592480 4.546333 6.105152 5.844317 36 H 3.766509 6.150948 2.191590 3.379606 3.648358 37 H 2.418765 9.358386 7.662079 5.198860 5.117999 38 H 4.381996 11.131477 8.781010 7.130652 7.082010 39 H 6.740389 13.152941 10.445709 9.415830 9.348968 40 H 7.154184 11.831285 8.237311 9.035521 8.996751 41 H 4.965162 9.503633 5.960848 6.588907 6.577879 42 H 4.858120 6.199163 2.364934 3.300550 4.069659 43 H 3.845538 6.622568 3.922022 2.496651 3.445360 6 7 8 9 10 6 N 0.000000 7 N 2.262840 0.000000 8 N 2.188326 1.351515 0.000000 9 N 7.950734 6.871154 6.000909 0.000000 10 N 15.511120 14.280137 13.488701 7.598491 0.000000 11 C 1.359409 1.320291 2.080287 7.937009 15.440990 12 C 1.320597 2.207566 1.346183 6.761491 14.288375 13 C 3.587554 2.428101 1.438867 4.645959 12.069509 14 C 4.255074 3.352111 2.457198 3.772981 11.363175 15 C 4.241947 3.172401 2.843884 4.691346 12.119877 16 C 4.075517 3.663801 3.397222 5.665416 13.039704 17 C 4.672046 4.212907 4.344056 6.742367 13.901242 18 C 5.386067 4.400085 4.829818 6.993473 13.900948 19 C 5.484055 3.974307 4.438466 6.253344 13.073641 20 C 4.931359 3.316916 3.464477 5.099997 12.194957 21 C 5.697335 4.550058 3.748379 2.375197 9.922114 22 C 6.681143 5.786058 4.821607 1.342841 8.896293 23 C 8.423766 7.917499 6.777862 2.307147 7.766604 24 C 8.820577 7.956430 6.965145 1.336982 6.853366 25 C 10.241603 9.258124 8.325900 2.434647 5.384424 26 C 11.232239 10.407031 9.390216 3.711036 4.830651 27 C 12.552709 11.628565 10.660312 4.853797 3.507077 28 C 12.961783 11.821869 10.975931 5.054623 2.592718 29 C 12.121667 10.830881 10.087968 4.215410 3.508673 30 C 10.751859 9.513002 8.739398 2.831038 4.830461 31 C 14.365735 13.171166 12.357560 6.452678 1.162947 32 H 2.151663 2.099216 3.122556 8.871007 16.335558 33 H 2.152496 3.232385 2.130850 6.568966 14.006748 34 H 3.913044 4.067706 3.542135 5.857296 13.251141 35 H 6.166472 5.274303 5.823408 7.949535 14.641514 36 H 6.196179 4.694210 4.160079 2.551646 9.719843 37 H 9.156211 8.822601 7.628113 3.342805 7.697203 38 H 11.074130 10.455271 9.347210 4.067595 5.631081 39 H 13.349404 12.525600 11.507247 5.817391 3.488049 40 H 12.625595 11.189265 10.555582 4.857762 3.490008 41 H 10.161626 8.783399 8.119025 2.472760 5.650382 42 H 4.212606 2.498551 2.051492 4.722168 11.906470 43 H 4.005055 3.239742 2.081039 4.564955 11.813308 11 12 13 14 15 11 C 0.000000 12 C 2.088794 0.000000 13 C 3.460791 2.511996 0.000000 14 C 4.247851 3.194255 1.549997 0.000000 15 C 3.961993 3.579977 2.535559 1.560127 0.000000 16 C 4.014863 3.662400 3.533678 2.555419 1.397054 17 C 4.392015 4.605744 4.663388 3.826930 2.396729 18 C 4.762596 5.380998 5.048853 4.357407 2.798321 19 C 4.686880 5.302548 4.400015 3.861029 2.428959 20 C 4.269441 4.461678 3.141522 2.585145 1.395349 21 C 5.596033 4.599608 2.495788 1.476603 2.449081 22 C 6.764506 5.481617 3.541899 2.560469 3.653686 23 C 8.769657 7.149235 5.575296 4.718876 5.890326 24 C 8.955961 7.574626 5.634845 4.780599 5.809507 25 C 10.314013 9.000068 6.954620 6.149880 7.088620 26 C 11.414370 9.956234 8.043004 7.276698 8.303561 27 C 12.679358 11.282552 9.284860 8.539210 9.502798 28 C 12.945910 11.730898 9.569507 8.827024 9.649424 29 C 11.994251 10.939513 8.682060 7.931731 8.633396 30 C 10.653089 9.568767 7.343512 6.557916 7.298741 31 C 14.317586 13.139545 10.942844 10.222125 11.004869 32 H 1.081529 3.132778 4.448513 5.201360 4.707374 33 H 3.149115 1.079607 2.838671 3.303548 3.988914 34 H 4.213003 3.436252 3.764946 2.778245 2.177548 35 H 5.502590 6.310692 6.118786 5.444868 3.885130 36 H 5.861769 5.208967 2.919125 2.196958 2.684751 37 H 9.608299 7.876784 6.485521 5.667982 6.856589 38 H 11.382370 9.779717 8.060137 7.315944 8.442356 39 H 13.544216 12.062342 10.150334 9.424586 10.439142 40 H 12.391381 11.490541 9.158637 8.433316 9.003509 41 H 9.955506 9.036476 6.740689 5.953747 6.553906 42 H 3.750343 3.336928 1.087624 2.183526 2.840925 43 H 4.126537 2.786723 1.092411 2.158350 3.472606 16 17 18 19 20 16 C 0.000000 17 C 1.388514 0.000000 18 C 2.435166 1.397830 0.000000 19 C 2.805149 2.398885 1.385452 0.000000 20 C 2.397871 2.727062 2.372930 1.369771 0.000000 21 C 3.583922 4.728882 5.031676 4.312292 3.017107 22 C 4.564296 5.760111 6.184131 5.562958 4.330564 23 C 6.534085 7.767120 8.368780 7.893142 6.709645 24 C 6.646615 7.776261 8.151107 7.506051 6.358176 25 C 7.961741 9.012080 9.272017 8.559415 7.479936 26 C 9.100504 10.196311 10.547679 9.892399 8.794243 27 C 10.331748 11.370421 11.634540 10.931501 9.884754 28 C 10.556433 11.491524 11.590379 10.800340 9.838721 29 C 9.600040 10.462324 10.448857 9.599450 8.689637 30 C 8.265653 9.178817 9.231005 8.405780 7.433743 31 C 11.920133 12.811604 12.851327 12.038092 11.125151 32 H 4.660887 4.743351 4.939760 4.949286 4.801407 33 H 4.002279 5.102415 6.035462 6.007509 5.072230 34 H 1.083576 2.134855 3.403658 3.887286 3.398225 35 H 3.400316 2.140193 1.090669 2.178353 3.380945 36 H 3.975542 4.901861 4.896920 3.942431 2.709849 37 H 7.399012 8.641261 9.320935 8.912328 7.741319 38 H 9.150548 10.315944 10.800368 10.228336 9.085423 39 H 11.224132 12.291985 12.614900 11.947366 10.884173 40 H 10.007839 10.769415 10.619125 9.711609 8.897541 41 H 7.578540 8.414314 8.355087 7.469216 6.547514 42 H 4.047067 4.994031 5.080825 4.178117 2.941398 43 H 4.386222 5.611814 6.095443 5.467265 4.175737 21 22 23 24 25 21 C 0.000000 22 C 1.380967 0.000000 23 C 3.789663 2.423859 0.000000 24 C 3.523251 2.222174 1.406148 0.000000 25 C 4.800550 3.603194 2.553237 1.469200 0.000000 26 C 6.013411 4.724349 3.018632 2.505744 1.401991 27 C 7.213505 5.983449 4.403321 3.775138 2.421598 28 C 7.409316 6.328187 5.213226 4.260684 2.791706 29 C 6.471292 5.550052 4.968385 3.755148 2.422210 30 C 5.105195 4.165676 3.793060 2.476311 1.402938 31 C 8.789315 7.742379 6.617492 5.690432 4.221477 32 H 6.511451 7.733348 9.800031 9.936030 11.271996 33 H 4.622772 5.257217 6.612741 7.216565 8.664931 34 H 3.902475 4.656767 6.333584 6.672926 8.050323 35 H 6.078159 7.199336 9.345645 9.098886 10.167804 36 H 1.084723 2.090607 4.458339 3.864022 4.921189 37 H 4.838646 3.488503 1.082311 2.238823 2.936547 38 H 6.191917 4.836144 2.714893 2.744971 2.168142 39 H 8.147889 6.872605 5.059970 4.653310 3.406617 40 H 6.958127 6.196091 5.914984 4.625224 3.407883 41 H 4.480199 3.779963 4.066879 2.667042 2.150916 42 H 2.683746 3.843680 6.015860 5.832174 7.024855 43 H 2.807297 3.483021 5.161331 5.364512 6.683907 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410290 1.401796 0.000000 29 C 2.795701 2.432952 1.402690 0.000000 30 C 2.421238 2.794414 2.409383 1.385628 0.000000 31 C 3.716313 2.449677 1.429771 2.451339 3.716026 32 H 12.407136 13.653527 13.866898 12.868164 11.542658 33 H 9.507693 10.864032 11.429512 10.747737 9.376326 34 H 9.076451 10.361656 10.724055 9.879541 8.525670 35 H 11.447963 12.495224 12.396771 11.230928 10.060798 36 H 6.242221 7.315971 7.307594 6.223021 4.924239 37 H 2.882115 4.213633 5.257049 5.297366 4.309132 38 H 1.084865 2.131409 3.386755 3.880432 3.411808 39 H 2.149961 1.084816 2.159216 3.414627 3.879202 40 H 3.880672 3.414473 2.159881 1.084999 2.149922 41 H 3.400260 3.878938 3.396883 2.147364 1.084600 42 H 8.192007 9.347592 9.487879 8.506594 7.223619 43 H 7.647195 8.908712 9.307359 8.541195 7.218910 31 32 33 34 35 31 C 0.000000 32 H 15.223202 0.000000 33 H 12.849979 4.165256 0.000000 34 H 12.114235 4.941477 3.522598 0.000000 35 H 13.619455 5.503970 6.989451 4.269279 0.000000 36 H 8.624961 6.676541 5.406709 4.531032 5.891273 37 H 6.588235 10.656070 7.234296 7.091251 10.285644 38 H 4.579030 12.409088 9.226072 9.000722 11.730011 39 H 2.671516 14.539443 11.578241 11.187529 13.481657 40 H 2.673447 13.211615 11.385730 10.386572 11.341412 41 H 4.595640 10.796163 8.954526 7.951699 9.163558 42 H 10.811693 4.593687 3.830918 4.508103 6.114475 43 H 10.684175 5.155653 2.776043 4.419537 7.172427 36 37 38 39 40 36 H 0.000000 37 H 5.538122 0.000000 38 H 6.591819 2.218303 0.000000 39 H 8.315226 4.660096 2.455890 0.000000 40 H 6.553918 6.322456 4.965362 4.308402 0.000000 41 H 4.123356 4.792719 4.305531 4.963743 2.482543 42 H 2.688650 6.987283 8.335661 10.262187 8.874489 43 H 3.386429 5.982338 7.566576 9.707403 9.105607 41 42 43 41 H 0.000000 42 H 6.525639 0.000000 43 H 6.750307 1.784373 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400653 0.0577780 0.0549450 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.0892501519 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0444858014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.004848 -0.002813 0.001576 Rot= 1.000000 0.000047 -0.000017 -0.000185 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2327 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2804 1294. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.59122595 A.U. after 8 cycles NFock= 8 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 0.000005407 0.000048848 -0.000003951 2 9 0.000003205 0.000008736 0.000003183 3 9 -0.000036197 -0.000034994 -0.000043540 4 8 0.000035843 0.000061190 0.000024375 5 1 -0.000034868 -0.000002248 -0.000012029 6 7 -0.000011217 0.000003925 -0.000012721 7 7 0.000018123 0.000012046 0.000004079 8 7 0.000017191 0.000006521 -0.000004866 9 7 -0.000003727 0.000001226 0.000024857 10 7 0.000006318 -0.000008017 -0.000019793 11 6 -0.000015336 -0.000013969 0.000016498 12 6 0.000007426 -0.000001033 0.000012629 13 6 -0.000011315 0.000014255 -0.000011698 14 6 -0.000045499 -0.000066895 0.000013661 15 6 -0.000010245 0.000020499 -0.000024741 16 6 0.000002458 -0.000026504 0.000020004 17 6 0.000005322 0.000040059 0.000007353 18 6 0.000003075 -0.000046652 -0.000009287 19 6 -0.000033754 0.000019248 -0.000035014 20 6 0.000072406 0.000016247 0.000085547 21 6 0.000019955 -0.000017542 -0.000014388 22 6 -0.000002928 -0.000048130 -0.000016810 23 6 -0.000009254 -0.000020092 0.000001739 24 6 0.000001380 0.000018594 -0.000003588 25 6 0.000004518 0.000007875 -0.000012225 26 6 -0.000007035 0.000007018 0.000010758 27 6 0.000002006 0.000008448 -0.000017629 28 6 0.000006239 -0.000007093 -0.000019377 29 6 0.000001019 -0.000015565 0.000009562 30 6 0.000000050 -0.000003405 -0.000003800 31 6 -0.000012285 0.000015095 0.000038090 32 1 0.000000912 -0.000001138 -0.000002328 33 1 0.000005615 -0.000010254 -0.000005062 34 1 -0.000001596 -0.000003640 -0.000016116 35 1 -0.000001522 0.000014403 0.000001247 36 1 0.000005690 0.000003083 0.000011528 37 1 0.000002615 -0.000001155 0.000000052 38 1 0.000002580 -0.000007217 -0.000003841 39 1 -0.000000992 -0.000003371 0.000005834 40 1 -0.000000408 0.000004380 0.000002346 41 1 0.000001755 0.000001548 -0.000000900 42 1 -0.000003025 0.000011495 0.000007046 43 1 0.000010096 -0.000005828 -0.000006684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085547 RMS 0.000020712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066922 RMS 0.000010467 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= -1.36D-07 DEPred=-7.73D-08 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.14D-02 DXMaxT set to 3.84D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00025 0.00305 0.00521 0.00691 0.01113 Eigenvalues --- 0.01294 0.01507 0.01559 0.01676 0.01794 Eigenvalues --- 0.01821 0.01845 0.02005 0.02024 0.02062 Eigenvalues --- 0.02068 0.02123 0.02127 0.02165 0.02166 Eigenvalues --- 0.02166 0.02183 0.02196 0.02200 0.02228 Eigenvalues --- 0.02244 0.02301 0.02403 0.02454 0.02507 Eigenvalues --- 0.02539 0.03030 0.03462 0.04397 0.05514 Eigenvalues --- 0.05540 0.06211 0.06344 0.06918 0.07546 Eigenvalues --- 0.07981 0.08448 0.09235 0.11983 0.13059 Eigenvalues --- 0.15773 0.15778 0.15842 0.15977 0.16000 Eigenvalues --- 0.16003 0.16007 0.16015 0.16063 0.16104 Eigenvalues --- 0.16395 0.17072 0.20012 0.22043 0.22764 Eigenvalues --- 0.22829 0.23040 0.23688 0.23823 0.24016 Eigenvalues --- 0.24192 0.24382 0.24853 0.24955 0.25016 Eigenvalues --- 0.25131 0.25268 0.25670 0.25899 0.27083 Eigenvalues --- 0.27886 0.29200 0.32674 0.33950 0.34407 Eigenvalues --- 0.34699 0.34914 0.35139 0.35268 0.35305 Eigenvalues --- 0.35338 0.35384 0.35510 0.35615 0.35738 Eigenvalues --- 0.35907 0.36211 0.36373 0.38764 0.40542 Eigenvalues --- 0.40645 0.41204 0.41628 0.42329 0.42621 Eigenvalues --- 0.43612 0.44586 0.45294 0.45380 0.46058 Eigenvalues --- 0.46428 0.46697 0.46729 0.48196 0.48472 Eigenvalues --- 0.49264 0.51481 0.51907 0.52263 0.53681 Eigenvalues --- 0.54375 0.54866 0.55883 0.56374 0.59633 Eigenvalues --- 0.62877 0.79596 1.27647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.37277777D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 1.60866 -0.08171 -0.52695 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00363632 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35919 -0.00004 -0.00001 -0.00008 -0.00009 3.35910 R2 3.18186 0.00000 -0.00009 0.00002 -0.00007 3.18180 R3 2.55220 -0.00001 -0.00001 -0.00000 -0.00001 2.55219 R4 2.60055 -0.00007 -0.00002 -0.00007 -0.00009 2.60046 R5 1.82751 0.00004 -0.00003 0.00003 -0.00001 1.82750 R6 2.66621 -0.00006 0.00007 -0.00008 -0.00002 2.66619 R7 2.56891 -0.00001 0.00001 -0.00001 0.00000 2.56891 R8 2.49557 0.00000 0.00004 0.00000 0.00004 2.49561 R9 2.55399 -0.00000 0.00002 -0.00000 0.00002 2.55401 R10 2.49499 0.00000 -0.00000 0.00000 -0.00000 2.49499 R11 2.54392 0.00001 -0.00003 0.00001 -0.00002 2.54389 R12 2.71906 -0.00000 0.00004 0.00000 0.00004 2.71910 R13 2.53760 0.00001 -0.00003 0.00001 -0.00002 2.53758 R14 2.52653 -0.00002 0.00004 -0.00001 0.00003 2.52656 R15 2.19765 -0.00002 0.00000 -0.00001 -0.00000 2.19765 R16 2.04379 0.00000 0.00000 0.00000 0.00001 2.04380 R17 2.04016 0.00001 -0.00000 0.00000 0.00000 2.04016 R18 2.92907 0.00002 -0.00006 0.00005 -0.00000 2.92907 R19 2.05531 0.00001 -0.00000 0.00001 0.00001 2.05532 R20 2.06436 0.00000 -0.00000 0.00001 0.00000 2.06436 R21 2.94821 0.00001 -0.00009 0.00006 -0.00003 2.94818 R22 2.79038 -0.00002 -0.00005 -0.00002 -0.00007 2.79030 R23 2.64005 0.00001 -0.00002 0.00001 -0.00001 2.64004 R24 2.63683 -0.00000 0.00004 -0.00001 0.00004 2.63686 R25 2.62391 0.00001 0.00001 0.00000 0.00001 2.62392 R26 2.04766 0.00000 0.00002 0.00000 0.00002 2.04768 R27 2.64152 -0.00003 0.00001 -0.00003 -0.00002 2.64150 R28 2.61813 -0.00001 0.00002 -0.00001 0.00001 2.61814 R29 2.06107 0.00001 0.00001 0.00000 0.00001 2.06108 R30 2.58849 0.00004 -0.00001 0.00004 0.00003 2.58852 R31 2.60965 -0.00001 -0.00000 0.00001 0.00000 2.60965 R32 2.04983 0.00000 0.00002 0.00000 0.00002 2.04985 R33 2.65724 0.00001 0.00002 0.00001 0.00003 2.65726 R34 2.04527 0.00000 -0.00001 -0.00000 -0.00001 2.04526 R35 2.77639 -0.00001 0.00001 -0.00000 0.00001 2.77639 R36 2.64938 -0.00000 0.00002 0.00000 0.00002 2.64940 R37 2.65117 -0.00000 0.00000 -0.00000 0.00000 2.65117 R38 2.62068 -0.00001 0.00001 -0.00001 0.00000 2.62068 R39 2.05010 0.00001 -0.00002 0.00001 -0.00001 2.05009 R40 2.64901 -0.00001 -0.00001 -0.00000 -0.00002 2.64899 R41 2.05000 0.00001 -0.00001 0.00001 -0.00000 2.05000 R42 2.65070 -0.00001 -0.00000 -0.00001 -0.00001 2.65069 R43 2.70188 0.00002 -0.00000 0.00002 0.00002 2.70189 R44 2.61846 0.00000 0.00000 0.00000 0.00001 2.61846 R45 2.05035 0.00001 -0.00001 0.00001 -0.00000 2.05035 R46 2.04960 0.00000 -0.00001 0.00000 -0.00000 2.04959 A1 1.55077 0.00001 -0.00000 0.00002 0.00002 1.55079 A2 1.90290 -0.00001 0.00003 -0.00000 0.00003 1.90293 A3 1.78724 -0.00000 0.00001 -0.00000 0.00001 1.78725 A4 1.78477 -0.00001 0.00003 -0.00001 0.00002 1.78480 A5 1.91694 0.00001 -0.00001 0.00001 -0.00001 1.91694 A6 2.11053 -0.00000 0.00002 0.00000 0.00003 2.11056 A7 2.24803 -0.00001 -0.00002 -0.00001 -0.00004 2.24799 A8 1.95543 -0.00000 0.00005 0.00000 0.00005 1.95549 A9 2.01089 0.00001 -0.00003 0.00001 -0.00002 2.01088 A10 2.15100 -0.00001 -0.00000 -0.00001 -0.00001 2.15099 A11 2.12125 -0.00000 0.00003 -0.00000 0.00003 2.12128 A12 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A13 2.21994 -0.00001 0.00004 -0.00003 0.00001 2.21995 A14 2.13843 0.00001 -0.00004 0.00003 -0.00001 2.13843 A15 1.92928 0.00001 -0.00003 0.00005 0.00002 1.92930 A16 1.88098 0.00000 -0.00003 0.00001 -0.00001 1.88097 A17 1.91710 -0.00001 0.00002 -0.00005 -0.00003 1.91707 A18 1.92910 -0.00001 0.00008 -0.00004 0.00003 1.92913 A19 1.88997 0.00001 0.00002 0.00002 0.00004 1.89001 A20 1.91761 0.00000 -0.00005 0.00000 -0.00005 1.91756 A21 1.82778 0.00002 -0.00000 0.00005 0.00005 1.82783 A22 1.95607 -0.00000 0.00004 -0.00002 0.00003 1.95610 A23 1.95949 -0.00000 -0.00002 0.00000 -0.00002 1.95948 A24 1.90635 -0.00001 0.00008 -0.00003 0.00005 1.90640 A25 1.93865 -0.00002 0.00008 -0.00005 0.00003 1.93868 A26 1.87582 0.00001 -0.00018 0.00003 -0.00014 1.87567 A27 2.08510 0.00000 0.00010 -0.00005 0.00006 2.08516 A28 2.12789 -0.00001 -0.00005 0.00001 -0.00004 2.12786 A29 2.06550 0.00001 -0.00004 0.00004 -0.00001 2.06550 A30 2.07214 -0.00001 0.00004 -0.00003 0.00001 2.07215 A31 2.13376 0.00002 0.00006 0.00004 0.00010 2.13385 A32 2.07567 -0.00001 -0.00009 -0.00001 -0.00011 2.07556 A33 2.06526 -0.00000 -0.00001 -0.00000 -0.00002 2.06524 A34 2.09055 -0.00001 0.00005 -0.00002 0.00003 2.09058 A35 2.12660 0.00002 -0.00004 0.00002 -0.00002 2.12658 A36 2.07796 0.00000 0.00004 -0.00000 0.00004 2.07800 A37 2.06152 0.00001 -0.00004 0.00004 -0.00001 2.06151 A38 2.14290 -0.00001 0.00000 -0.00003 -0.00003 2.14287 A39 2.07542 -0.00000 -0.00005 0.00002 -0.00004 2.07539 A40 2.04763 0.00000 -0.00006 0.00004 -0.00002 2.04761 A41 2.08938 0.00001 0.00002 0.00000 0.00003 2.08941 A42 2.14508 -0.00001 0.00004 -0.00004 -0.00000 2.14508 A43 2.22094 0.00001 0.00007 0.00002 0.00009 2.22102 A44 2.04741 0.00000 -0.00004 0.00002 -0.00002 2.04740 A45 2.01480 -0.00002 -0.00003 -0.00004 -0.00007 2.01473 A46 1.96831 0.00000 -0.00002 0.00000 -0.00001 1.96829 A47 2.19491 0.00001 0.00001 0.00002 0.00003 2.19495 A48 2.11849 -0.00001 0.00002 -0.00003 -0.00001 2.11848 A49 1.95210 -0.00001 0.00007 -0.00003 0.00004 1.95214 A50 2.10125 0.00000 -0.00011 0.00001 -0.00011 2.10114 A51 2.22975 0.00001 0.00005 0.00002 0.00007 2.22982 A52 1.99808 -0.00000 -0.00010 0.00000 -0.00010 1.99799 A53 2.09944 -0.00001 -0.00003 -0.00002 -0.00005 2.09940 A54 2.18560 0.00001 0.00013 0.00002 0.00014 2.18574 A55 2.12118 -0.00000 0.00007 0.00000 0.00007 2.12125 A56 2.07882 0.00001 -0.00002 0.00001 -0.00002 2.07880 A57 2.08318 -0.00000 -0.00004 -0.00001 -0.00005 2.08313 A58 2.10364 0.00000 0.00001 0.00000 0.00002 2.10366 A59 2.10864 -0.00000 0.00009 -0.00001 0.00008 2.10871 A60 2.07086 0.00000 -0.00010 0.00001 -0.00009 2.07077 A61 2.08765 0.00000 0.00001 0.00000 0.00002 2.08766 A62 2.10126 0.00000 -0.00002 0.00001 -0.00001 2.10125 A63 2.09427 -0.00000 0.00001 -0.00001 -0.00000 2.09427 A64 2.10039 -0.00000 -0.00001 -0.00001 -0.00002 2.10038 A65 2.09077 0.00000 0.00001 0.00001 0.00002 2.09079 A66 2.09202 -0.00000 0.00000 -0.00000 -0.00000 2.09202 A67 2.08669 0.00000 -0.00001 0.00001 0.00000 2.08670 A68 2.09379 -0.00000 0.00002 -0.00001 0.00001 2.09380 A69 2.10270 -0.00000 -0.00002 -0.00000 -0.00002 2.10268 A70 2.10481 -0.00000 0.00004 -0.00000 0.00003 2.10484 A71 2.07937 0.00000 0.00000 0.00000 0.00001 2.07937 A72 2.09901 0.00000 -0.00004 0.00000 -0.00004 2.09897 A73 3.14186 0.00000 0.00002 0.00000 0.00002 3.14188 A74 3.14154 0.00000 0.00020 -0.00001 0.00018 3.14172 D1 -0.00831 0.00000 0.00012 0.00003 0.00016 -0.00815 D2 3.07529 0.00000 0.00026 0.00002 0.00028 3.07557 D3 0.00154 -0.00000 -0.00006 -0.00002 -0.00008 0.00146 D4 3.13024 0.00000 0.00046 0.00001 0.00047 3.13071 D5 -2.88437 0.00000 0.00115 0.00007 0.00123 -2.88314 D6 -0.81977 0.00000 0.00127 0.00007 0.00134 -0.81843 D7 1.29352 0.00001 0.00106 0.00010 0.00116 1.29468 D8 0.00334 0.00000 0.00008 -0.00014 -0.00006 0.00328 D9 3.13570 -0.00000 0.00003 -0.00013 -0.00010 3.13560 D10 -0.01076 0.00001 -0.00014 0.00035 0.00021 -0.01055 D11 3.13044 -0.00000 0.00002 0.00001 0.00003 3.13047 D12 -0.01175 0.00001 -0.00010 0.00034 0.00024 -0.01151 D13 -3.03165 0.00001 0.00000 0.00037 0.00037 -3.03128 D14 0.00519 -0.00001 0.00001 -0.00012 -0.00011 0.00508 D15 -3.12735 -0.00000 0.00006 -0.00013 -0.00007 -3.12742 D16 0.01493 -0.00001 0.00016 -0.00046 -0.00030 0.01463 D17 -3.12630 -0.00000 0.00001 -0.00013 -0.00013 -3.12643 D18 3.02250 -0.00001 0.00005 -0.00049 -0.00043 3.02206 D19 -0.11873 -0.00001 -0.00010 -0.00016 -0.00026 -0.11899 D20 1.75548 -0.00001 -0.00010 -0.00007 -0.00017 1.75531 D21 -0.35440 -0.00000 -0.00016 -0.00006 -0.00022 -0.35462 D22 -2.44318 0.00000 -0.00009 -0.00005 -0.00013 -2.44331 D23 -1.23906 -0.00000 0.00002 -0.00004 -0.00002 -1.23908 D24 2.93425 0.00000 -0.00004 -0.00003 -0.00007 2.93418 D25 0.84547 0.00000 0.00003 -0.00001 0.00002 0.84549 D26 0.01299 -0.00000 -0.00016 -0.00004 -0.00019 0.01280 D27 -3.07348 -0.00000 -0.00029 -0.00002 -0.00031 -3.07379 D28 -0.01202 0.00000 0.00011 0.00002 0.00013 -0.01189 D29 3.14114 0.00000 -0.00018 0.00004 -0.00014 3.14099 D30 1.20703 -0.00000 -0.00006 0.00015 0.00009 1.20711 D31 -0.89103 -0.00000 -0.00015 0.00015 -0.00000 -0.89104 D32 -2.95708 -0.00000 -0.00003 0.00015 0.00012 -2.95696 D33 -2.99515 0.00000 -0.00006 0.00017 0.00010 -2.99505 D34 1.18998 0.00000 -0.00016 0.00017 0.00001 1.18999 D35 -0.87607 0.00000 -0.00004 0.00018 0.00014 -0.87594 D36 -0.89380 0.00000 -0.00007 0.00016 0.00009 -0.89372 D37 -2.99186 0.00000 -0.00016 0.00016 -0.00000 -2.99187 D38 1.22527 0.00000 -0.00004 0.00017 0.00012 1.22539 D39 -0.08482 -0.00001 0.00018 -0.00013 0.00005 -0.08477 D40 -3.12080 -0.00001 0.00008 -0.00014 -0.00006 -3.12086 D41 1.93257 0.00001 0.00025 -0.00008 0.00017 1.93273 D42 -1.10341 0.00001 0.00015 -0.00010 0.00005 -1.10335 D43 -2.24571 -0.00001 0.00029 -0.00014 0.00015 -2.24555 D44 1.00151 -0.00001 0.00020 -0.00016 0.00004 1.00154 D45 0.14643 -0.00000 -0.00068 -0.00013 -0.00081 0.14562 D46 -3.00439 -0.00000 -0.00054 -0.00013 -0.00067 -3.00506 D47 -1.89357 -0.00001 -0.00072 -0.00017 -0.00089 -1.89446 D48 1.23880 -0.00001 -0.00059 -0.00017 -0.00075 1.23805 D49 2.30522 0.00000 -0.00076 -0.00013 -0.00088 2.30434 D50 -0.84560 0.00000 -0.00062 -0.00012 -0.00075 -0.84634 D51 -3.06586 0.00000 -0.00016 0.00000 -0.00016 -3.06602 D52 0.01388 -0.00000 -0.00008 -0.00008 -0.00016 0.01372 D53 -0.02612 -0.00000 -0.00007 0.00002 -0.00005 -0.02617 D54 3.05362 -0.00001 0.00001 -0.00007 -0.00006 3.05357 D55 0.01723 0.00000 0.00019 0.00007 0.00026 0.01749 D56 3.10844 0.00000 0.00033 0.00001 0.00034 3.10878 D57 -3.01989 0.00000 0.00009 0.00006 0.00015 -3.01974 D58 0.07133 0.00000 0.00022 -0.00000 0.00022 0.07155 D59 3.13633 -0.00000 -0.00010 0.00000 -0.00010 3.13624 D60 -0.04793 -0.00000 -0.00012 -0.00001 -0.00013 -0.04806 D61 0.05450 0.00000 -0.00019 0.00008 -0.00010 0.05440 D62 -3.12976 0.00000 -0.00020 0.00007 -0.00014 -3.12990 D63 -3.10521 0.00000 0.00015 -0.00003 0.00012 -3.10509 D64 0.07844 0.00000 0.00022 0.00001 0.00023 0.07867 D65 0.07965 0.00000 0.00018 -0.00001 0.00016 0.07982 D66 -3.01988 0.00000 0.00024 0.00003 0.00027 -3.01961 D67 -0.03507 0.00000 -0.00003 0.00003 0.00000 -0.03507 D68 3.06240 0.00000 -0.00010 -0.00001 -0.00011 3.06229 D69 3.04994 -0.00000 -0.00003 -0.00009 -0.00012 3.04982 D70 -0.04011 -0.00000 -0.00017 -0.00003 -0.00020 -0.04031 D71 0.06180 0.00000 0.00010 0.00006 0.00016 0.06196 D72 3.14075 0.00000 0.00025 0.00004 0.00029 3.14104 D73 -3.07072 0.00000 -0.00003 0.00006 0.00002 -3.07069 D74 0.00824 0.00000 0.00012 0.00004 0.00016 0.00839 D75 0.00558 0.00000 -0.00002 0.00001 -0.00001 0.00557 D76 3.13495 0.00000 0.00029 -0.00001 0.00028 3.13523 D77 -3.12195 -0.00000 -0.00058 -0.00003 -0.00060 -3.12255 D78 0.00742 -0.00000 -0.00027 -0.00005 -0.00031 0.00711 D79 -3.00985 -0.00000 -0.00521 0.00001 -0.00520 -3.01504 D80 0.12899 -0.00000 -0.00515 0.00003 -0.00512 0.12387 D81 0.14463 -0.00000 -0.00554 0.00003 -0.00550 0.13912 D82 -2.99972 -0.00000 -0.00547 0.00005 -0.00542 -3.00514 D83 -3.14077 0.00000 -0.00007 0.00003 -0.00005 -3.14081 D84 0.01141 0.00000 -0.00046 0.00004 -0.00042 0.01100 D85 0.00359 0.00000 -0.00014 0.00001 -0.00013 0.00346 D86 -3.12741 0.00000 -0.00052 0.00002 -0.00050 -3.12791 D87 3.14091 -0.00000 0.00009 -0.00002 0.00007 3.14098 D88 0.00113 -0.00000 0.00000 -0.00003 -0.00003 0.00110 D89 -0.00337 -0.00000 0.00015 -0.00001 0.00015 -0.00323 D90 3.14003 -0.00000 0.00007 -0.00002 0.00005 3.14007 D91 -0.00144 0.00000 0.00002 -0.00000 0.00002 -0.00142 D92 -3.13944 -0.00000 -0.00009 0.00000 -0.00009 -3.13953 D93 3.12979 -0.00000 0.00040 -0.00001 0.00039 3.13017 D94 -0.00821 -0.00000 0.00028 -0.00001 0.00027 -0.00794 D95 -0.00096 -0.00000 0.00008 -0.00001 0.00007 -0.00089 D96 -3.14086 -0.00000 0.00005 -0.00001 0.00004 -3.14082 D97 3.13705 -0.00000 0.00020 -0.00001 0.00019 3.13724 D98 -0.00285 -0.00000 0.00017 -0.00002 0.00015 -0.00269 D99 0.00118 0.00000 -0.00007 0.00001 -0.00006 0.00112 D100 3.14139 0.00000 0.00001 0.00001 0.00002 3.14141 D101 3.14107 0.00000 -0.00004 0.00002 -0.00002 3.14105 D102 -0.00190 0.00000 0.00004 0.00002 0.00005 -0.00184 D103 0.00101 -0.00000 -0.00005 -0.00000 -0.00005 0.00096 D104 3.14078 0.00000 0.00004 0.00001 0.00004 3.14082 D105 -3.13920 -0.00000 -0.00013 -0.00000 -0.00013 -3.13933 D106 0.00057 0.00000 -0.00004 0.00001 -0.00003 0.00054 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.022031 0.000006 NO RMS Displacement 0.003636 0.000004 NO Predicted change in Energy=-6.526436D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181543 5.337727 7.760774 2 9 0 -0.065558 7.397562 1.233650 3 9 0 2.940303 10.139640 4.856792 4 8 0 2.665503 5.910252 5.075108 5 1 0 1.717511 5.730875 5.009033 6 7 0 4.867217 6.190805 1.582055 7 7 0 4.824796 8.209568 2.603416 8 7 0 4.672936 7.215173 3.506044 9 7 0 1.849276 7.718234 8.777502 10 7 0 -0.030892 9.146202 15.999840 11 6 0 4.940592 7.543544 1.469323 12 6 0 4.689897 6.023562 2.879985 13 6 0 4.374966 7.505855 4.883400 14 6 0 2.864651 7.303960 5.167426 15 6 0 2.032856 8.086781 4.104761 16 6 0 1.298171 7.379615 3.149828 17 6 0 0.637115 8.089563 2.156365 18 6 0 0.641496 9.486935 2.121270 19 6 0 1.402350 10.181003 3.048022 20 6 0 2.094653 9.476623 3.997171 21 6 0 2.498508 7.834760 6.495746 22 6 0 2.163995 7.109815 7.622524 23 6 0 1.773584 5.494334 9.386814 24 6 0 1.638379 6.841920 9.765004 25 6 0 1.282478 7.313104 11.110321 26 6 0 1.202188 6.432580 12.198364 27 6 0 0.863413 6.899903 13.459343 28 6 0 0.601316 8.264388 13.645069 29 6 0 0.681367 9.154848 12.564240 30 6 0 1.020462 8.677025 11.308582 31 6 0 0.252628 8.750489 14.943681 32 1 0 5.091577 8.052639 0.527124 33 1 0 4.570657 5.089084 3.407326 34 1 0 1.272897 6.296606 3.125113 35 1 0 0.009340 9.984570 1.384851 36 1 0 2.495082 8.912661 6.617238 37 1 0 1.635769 4.615813 10.003738 38 1 0 1.412301 5.375483 12.074600 39 1 0 0.803804 6.216907 14.300049 40 1 0 0.477088 10.209740 12.714876 41 1 0 1.084971 9.355318 10.464717 42 1 0 4.664775 8.536428 5.075400 43 1 0 4.939037 6.834109 5.534513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203869 0.000000 3 F 5.662791 5.448059 0.000000 4 O 2.788333 4.942427 4.243924 0.000000 5 H 2.818150 4.495631 4.577729 0.967073 0.000000 6 N 6.790961 5.090179 5.479981 4.138559 4.677217 7 N 6.467813 5.143071 3.514853 4.007326 4.646088 8 N 5.275848 5.258362 3.657737 2.862616 3.632720 9 N 2.609779 7.789680 4.735558 4.200326 4.262430 10 N 9.342460 14.869409 11.575078 11.708616 11.641272 11 C 7.215286 5.013820 4.713366 4.565672 5.118942 12 C 5.530308 5.216574 4.889881 2.988239 3.667913 13 C 4.217957 5.748970 2.999298 2.346266 3.198187 14 C 3.325382 4.906065 2.853646 1.410888 1.953359 15 C 4.576663 3.622380 2.367116 2.465582 2.543117 16 C 5.119617 2.351981 3.637040 2.781246 2.520086 17 C 6.431739 1.350562 4.098755 4.169270 3.855954 18 C 7.168799 2.377662 3.632302 5.061070 4.858495 19 C 6.802536 3.632388 2.374587 4.893255 4.873246 20 C 5.594883 4.077506 1.376105 3.769193 3.898298 21 C 2.817080 5.869858 2.862485 2.397881 2.691952 22 C 1.777559 6.772844 4.175137 2.860033 2.988504 23 C 1.683734 8.571977 6.592510 4.422591 4.384525 24 C 2.564090 8.717576 6.054792 4.890614 4.884664 25 C 3.991227 9.968599 7.060050 6.348586 6.318102 26 C 4.674403 11.079861 8.406070 7.290740 7.241852 27 C 6.054052 12.271031 9.424077 8.632631 8.573438 28 C 6.759244 12.459512 9.285540 9.123982 9.068941 29 C 6.316187 11.490353 8.091808 8.399481 8.359326 30 C 5.008589 10.213752 6.888442 7.015511 6.989277 31 C 8.183020 13.780298 10.530844 10.548822 10.486238 32 H 8.256194 5.246365 5.265888 5.582098 6.071442 33 H 4.972142 5.616798 5.501555 2.661846 3.334336 34 H 4.820212 2.565384 4.532975 2.427160 2.016653 35 H 8.183154 2.592505 4.546313 6.105183 5.843497 36 H 3.766449 6.151050 2.191545 3.379596 3.648932 37 H 2.418660 9.356660 7.661953 5.198780 5.118313 38 H 4.382037 11.126503 8.782297 7.130875 7.081080 39 H 6.740419 13.148404 10.446414 9.415917 9.348480 40 H 7.154355 11.833062 8.235400 9.035530 8.998827 41 H 4.965361 9.506267 5.958711 6.588963 6.580363 42 H 4.858947 6.199364 2.364715 3.300589 4.069631 43 H 3.846969 6.622754 3.921833 2.496702 3.445502 6 7 8 9 10 6 N 0.000000 7 N 2.262827 0.000000 8 N 2.188334 1.351525 0.000000 9 N 7.950815 6.871278 6.001199 0.000000 10 N 15.511233 14.280026 13.488877 7.598440 0.000000 11 C 1.359410 1.320290 2.080313 7.937017 15.440858 12 C 1.320619 2.207558 1.346171 6.761785 14.288713 13 C 3.587554 2.428144 1.438886 4.646315 12.069696 14 C 4.254911 3.352080 2.457228 3.772964 11.363064 15 C 4.241741 3.172387 2.843974 4.690846 12.119173 16 C 4.075447 3.663942 3.397495 5.664724 13.038791 17 C 4.672138 4.213185 4.344427 6.741415 13.899803 18 C 5.386274 4.400470 4.830219 6.992314 13.899025 19 C 5.484162 3.974590 4.438768 6.252353 13.071901 20 C 4.931176 3.316875 3.464521 5.099382 12.193899 21 C 5.697169 4.549981 3.748379 2.375182 9.921973 22 C 6.681261 5.786256 4.821960 1.342831 8.896281 23 C 8.424363 7.918135 6.778715 2.307102 7.766878 24 C 8.820997 7.956887 6.965804 1.336998 6.853420 25 C 10.241960 9.258460 8.326453 2.434632 5.384476 26 C 11.233739 10.408842 9.392283 3.711324 4.830678 27 C 12.554012 11.630086 10.662083 4.853990 3.507103 28 C 12.962020 11.821966 10.976282 5.054592 2.592726 29 C 12.120861 10.829569 10.086916 4.215122 3.508666 30 C 10.751007 9.511645 8.738260 2.830651 4.830463 31 C 14.365913 13.171160 12.357826 6.452643 1.162946 32 H 2.151660 2.099235 3.122591 8.870912 16.335253 33 H 2.152522 3.232380 2.130836 6.569408 14.007350 34 H 3.912973 4.067871 3.542477 5.856854 13.250610 35 H 6.166888 5.274860 5.823929 7.948140 14.639070 36 H 6.195853 4.693897 4.159813 2.551561 9.719481 37 H 9.156834 8.823250 7.628964 3.342791 7.697754 38 H 11.076764 10.458513 9.350741 4.068204 5.631043 39 H 13.351381 12.527981 11.509877 5.817691 3.488090 40 H 12.623976 11.186816 10.553443 4.857306 3.490007 41 H 10.159783 8.780608 8.116455 2.472024 5.650351 42 H 4.212647 2.498629 2.051502 4.722503 11.906489 43 H 4.005112 3.239795 2.081035 4.565663 11.813934 11 12 13 14 15 11 C 0.000000 12 C 2.088819 0.000000 13 C 3.460821 2.511980 0.000000 14 C 4.247693 3.194264 1.549995 0.000000 15 C 3.961763 3.580058 2.535593 1.560111 0.000000 16 C 4.014748 3.662717 3.533819 2.555442 1.397048 17 C 4.392047 4.606194 4.663578 3.826953 2.396736 18 C 4.762776 5.381464 5.049043 4.357391 2.798312 19 C 4.686964 5.302878 4.400167 3.861032 2.428991 20 C 4.269213 4.461729 3.141521 2.585122 1.395369 21 C 5.595848 4.599604 2.495783 1.476565 2.448910 22 C 6.764577 5.481952 3.542321 2.560492 3.653262 23 C 8.770169 7.150089 5.576211 4.718941 5.889659 24 C 8.956295 7.575285 5.635581 4.780685 5.808928 25 C 10.314250 9.000658 6.955226 6.149907 7.087984 26 C 11.415876 9.958092 8.045317 7.277168 8.302578 27 C 12.680624 11.284181 9.286817 8.539561 9.501814 28 C 12.945954 11.731361 9.569882 8.826978 9.648748 29 C 11.993102 10.938832 8.680849 7.931291 8.633080 30 C 10.651912 9.568013 7.342159 6.557450 7.298519 31 C 14.317544 13.139948 10.943127 10.222049 11.004177 32 H 1.081532 3.132803 4.448555 5.201165 4.707061 33 H 3.149140 1.079608 2.838639 3.303646 3.989114 34 H 4.212895 3.436645 3.765194 2.778396 2.177607 35 H 5.502998 6.311309 6.119032 5.444845 3.885116 36 H 5.861402 5.208759 2.918778 2.196920 2.684823 37 H 9.608835 7.877646 6.486401 5.667998 6.855890 38 H 11.385132 9.782821 8.064070 7.316926 8.441242 39 H 13.546237 12.064699 10.153219 9.425157 10.437955 40 H 12.389267 11.488991 9.156225 8.432557 9.003413 41 H 9.953163 9.034613 6.737631 5.952867 6.554137 42 H 3.750426 3.336911 1.087628 2.183551 2.841007 43 H 4.126630 2.786678 1.092414 2.158377 3.472646 16 17 18 19 20 16 C 0.000000 17 C 1.388521 0.000000 18 C 2.435149 1.397820 0.000000 19 C 2.805172 2.398907 1.385459 0.000000 20 C 2.397877 2.727071 2.372926 1.369788 0.000000 21 C 3.583732 4.728630 5.031324 4.311986 3.016900 22 C 4.563711 5.759354 6.183243 5.562227 4.330101 23 C 6.533016 7.765704 8.367234 7.891956 6.708946 24 C 6.645706 7.774993 8.149634 7.504867 6.357494 25 C 7.960787 9.010699 9.270352 8.558030 7.479126 26 C 9.098467 10.193461 10.544728 9.890374 8.793307 27 C 10.329823 11.367665 11.631589 10.929395 9.883730 28 C 10.555497 11.490090 11.588536 10.798726 9.837759 29 C 9.600159 10.462344 10.448324 9.598501 8.688819 30 C 8.265935 9.179060 9.230724 8.405037 7.433032 31 C 11.919205 12.810157 12.849428 12.036401 11.124136 32 H 4.660629 4.743207 4.939811 4.949268 4.801095 33 H 4.002749 5.102992 6.036004 6.007903 5.072377 34 H 1.083586 2.134803 3.403611 3.887317 3.398275 35 H 3.400297 2.140184 1.090676 2.178347 3.380940 36 H 3.975646 4.901930 4.896866 3.942342 2.709824 37 H 7.397882 8.639764 9.319319 8.911106 7.740600 38 H 9.147739 10.312058 10.796618 10.226057 9.084592 39 H 11.221574 12.288356 12.611189 11.944892 10.883075 40 H 10.008693 10.770464 10.619508 9.711076 8.896760 41 H 7.580004 8.416140 8.356260 7.469260 6.547008 42 H 4.047230 4.994247 5.081055 4.178314 2.941440 43 H 4.386366 5.612003 6.095620 5.467403 4.175742 21 22 23 24 25 21 C 0.000000 22 C 1.380968 0.000000 23 C 3.789641 2.423823 0.000000 24 C 3.523294 2.222219 1.406164 0.000000 25 C 4.800537 3.603210 2.553349 1.469203 0.000000 26 C 6.013851 4.724620 3.018545 2.505806 1.402001 27 C 7.213818 5.983646 4.403354 3.775192 2.421622 28 C 7.409233 6.328195 5.213459 4.260730 2.791750 29 C 6.470799 5.549856 4.968736 3.755161 2.422237 30 C 5.104647 4.165434 3.793404 2.476301 1.402940 31 C 8.789206 7.742382 6.617751 5.690487 4.221530 32 H 6.511216 7.733328 9.800413 9.936238 11.272098 33 H 4.622864 5.257686 6.613782 7.217392 8.665709 34 H 3.902462 4.656401 6.332711 6.672263 8.049653 35 H 6.077737 7.198286 9.343778 9.097086 10.165745 36 H 1.084732 2.090568 4.458259 3.863980 4.921055 37 H 4.838590 3.488445 1.082307 2.238873 2.936787 38 H 6.192859 4.836727 2.714562 2.745138 2.168194 39 H 8.148412 6.872899 5.059889 4.653364 3.406633 40 H 6.957315 6.195743 5.915400 4.625209 3.407895 41 H 4.479164 3.779502 4.067341 2.667026 2.150918 42 H 2.683735 3.844082 6.016777 5.832908 7.025434 43 H 2.807393 3.483772 5.162878 5.365767 6.685020 26 27 28 29 30 26 C 0.000000 27 C 1.386804 0.000000 28 C 2.410295 1.401787 0.000000 29 C 2.795686 2.432925 1.402683 0.000000 30 C 2.421213 2.794387 2.409383 1.385632 0.000000 31 C 3.716333 2.449691 1.429780 2.451340 3.716034 32 H 12.408456 13.654612 13.866786 12.866894 11.541390 33 H 9.509674 10.865806 11.430205 10.747375 9.375876 34 H 9.074546 10.359920 10.723463 9.880110 8.526388 35 H 11.444281 12.491515 12.394450 11.230262 10.060441 36 H 6.242703 7.316278 7.307326 6.222141 4.923285 37 H 2.881842 4.213645 5.257516 5.298102 4.309834 38 H 1.084859 2.131349 3.386715 3.880414 3.411819 39 H 2.149955 1.084816 2.159207 3.414604 3.879175 40 H 3.880656 3.414454 2.159882 1.084997 2.149914 41 H 3.400246 3.878909 3.396865 2.147343 1.084597 42 H 8.194651 9.349815 9.488147 8.504863 7.221727 43 H 7.650632 8.911675 9.308203 8.539944 7.217440 31 32 33 34 35 31 C 0.000000 32 H 15.222994 0.000000 33 H 12.850632 4.165282 0.000000 34 H 12.113672 4.941205 3.523205 0.000000 35 H 13.617049 5.504288 6.990121 4.269211 0.000000 36 H 8.624648 6.676145 5.406597 4.531271 5.891160 37 H 6.588752 10.656481 7.235344 7.090291 10.283678 38 H 4.578988 12.411625 9.229240 8.997846 11.725302 39 H 2.671533 14.541265 11.580699 11.185062 13.476973 40 H 2.673457 13.209386 11.384590 10.387949 11.341911 41 H 4.595622 10.793776 8.953073 7.953667 9.164982 42 H 10.811837 4.593803 3.830863 4.508355 6.114764 43 H 10.684914 5.155776 2.775921 4.419808 7.172657 36 37 38 39 40 36 H 0.000000 37 H 5.538024 0.000000 38 H 6.592939 2.217094 0.000000 39 H 8.315834 4.659824 2.455787 0.000000 40 H 6.552549 6.323355 4.965342 4.308391 0.000000 41 H 4.121583 4.793619 4.305573 4.963714 2.482494 42 H 2.688193 6.988177 8.340202 10.265546 8.871205 43 H 3.386088 5.983844 7.572199 9.711628 9.102828 41 42 43 41 H 0.000000 42 H 6.521526 0.000000 43 H 6.746646 1.784348 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400199 0.0577792 0.0549527 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1091715847 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0644097220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.004945 -0.002861 0.001605 Rot= 1.000000 0.000048 -0.000017 -0.000188 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2551 369. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.59122600 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000458 0.000039837 -0.000023009 2 9 -0.000000593 0.000010415 0.000004137 3 9 -0.000023639 -0.000016608 -0.000030835 4 8 0.000037393 0.000056677 0.000013806 5 1 -0.000031767 -0.000002978 -0.000001057 6 7 0.000010509 -0.000004198 0.000006378 7 7 -0.000014356 0.000022644 0.000009526 8 7 0.000037898 0.000013172 -0.000000502 9 7 -0.000009483 -0.000002963 0.000029010 10 7 -0.000000555 -0.000008475 -0.000018739 11 6 -0.000009646 -0.000026654 0.000027267 12 6 -0.000027257 -0.000000410 -0.000016609 13 6 0.000010147 0.000016714 -0.000017478 14 6 -0.000029555 -0.000079384 0.000005294 15 6 -0.000011611 0.000041469 -0.000027267 16 6 -0.000007022 -0.000033705 0.000012045 17 6 0.000012166 0.000029598 0.000013970 18 6 -0.000000373 -0.000031469 -0.000010356 19 6 -0.000024906 0.000011334 -0.000031159 20 6 0.000047549 -0.000001097 0.000063997 21 6 0.000015939 -0.000001185 0.000004368 22 6 0.000003881 -0.000043349 -0.000013277 23 6 -0.000005019 -0.000017570 0.000021103 24 6 0.000003553 0.000020574 -0.000026003 25 6 0.000003754 -0.000000138 -0.000007116 26 6 -0.000007150 0.000009293 0.000015662 27 6 0.000003694 0.000000162 -0.000022201 28 6 -0.000002277 -0.000000751 -0.000010526 29 6 0.000002618 -0.000018226 0.000001633 30 6 -0.000003002 0.000006097 0.000002338 31 6 0.000001786 0.000013832 0.000031945 32 1 0.000001179 -0.000000296 0.000001510 33 1 0.000003277 -0.000010605 -0.000007646 34 1 0.000003256 -0.000000290 -0.000014688 35 1 0.000002438 0.000012109 0.000001248 36 1 0.000003115 -0.000000886 0.000008140 37 1 0.000001368 -0.000000216 0.000000498 38 1 0.000003777 -0.000005627 -0.000003775 39 1 -0.000000965 -0.000002612 0.000005830 40 1 -0.000000525 0.000004535 0.000002811 41 1 0.000002247 -0.000000241 -0.000001129 42 1 -0.000006072 0.000009048 0.000006518 43 1 0.000004688 -0.000007577 -0.000005661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079384 RMS 0.000018996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054311 RMS 0.000009560 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= -5.29D-08 DEPred=-6.53D-08 R= 8.11D-01 Trust test= 8.11D-01 RLast= 1.12D-02 DXMaxT set to 3.84D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00030 0.00308 0.00532 0.00650 0.01125 Eigenvalues --- 0.01299 0.01469 0.01561 0.01634 0.01794 Eigenvalues --- 0.01821 0.01847 0.02015 0.02028 0.02062 Eigenvalues --- 0.02076 0.02123 0.02127 0.02165 0.02166 Eigenvalues --- 0.02179 0.02195 0.02200 0.02210 0.02234 Eigenvalues --- 0.02254 0.02302 0.02403 0.02446 0.02508 Eigenvalues --- 0.02539 0.03311 0.03813 0.04491 0.05533 Eigenvalues --- 0.05544 0.06263 0.06345 0.06833 0.07493 Eigenvalues --- 0.07978 0.08446 0.09273 0.11990 0.13010 Eigenvalues --- 0.15748 0.15775 0.15824 0.15975 0.16000 Eigenvalues --- 0.16003 0.16006 0.16015 0.16064 0.16104 Eigenvalues --- 0.16342 0.16842 0.19783 0.22044 0.22575 Eigenvalues --- 0.22877 0.23025 0.23692 0.23817 0.24021 Eigenvalues --- 0.24221 0.24361 0.24739 0.24978 0.25011 Eigenvalues --- 0.25111 0.25206 0.25680 0.25898 0.26970 Eigenvalues --- 0.27169 0.29166 0.32773 0.33810 0.34397 Eigenvalues --- 0.34723 0.34910 0.35155 0.35270 0.35306 Eigenvalues --- 0.35351 0.35386 0.35512 0.35575 0.35739 Eigenvalues --- 0.35904 0.36123 0.36467 0.39118 0.40306 Eigenvalues --- 0.40617 0.41190 0.41628 0.42300 0.42393 Eigenvalues --- 0.43575 0.44579 0.45254 0.45453 0.46012 Eigenvalues --- 0.46432 0.46551 0.46775 0.47480 0.48371 Eigenvalues --- 0.48947 0.51354 0.51860 0.52246 0.53473 Eigenvalues --- 0.54231 0.54588 0.55454 0.56352 0.59207 Eigenvalues --- 0.61078 0.72734 1.26861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.94139219D-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: 0.91549 -0.09278 0.17729 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00087449 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35910 -0.00004 0.00002 -0.00014 -0.00012 3.35898 R2 3.18180 0.00002 0.00002 0.00000 0.00002 3.18182 R3 2.55219 -0.00001 0.00000 -0.00001 -0.00000 2.55219 R4 2.60046 -0.00004 0.00002 -0.00013 -0.00011 2.60035 R5 1.82750 0.00003 0.00001 0.00002 0.00003 1.82753 R6 2.66619 -0.00005 -0.00001 -0.00009 -0.00010 2.66609 R7 2.56891 -0.00001 -0.00000 -0.00001 -0.00001 2.56890 R8 2.49561 -0.00002 -0.00001 0.00001 0.00000 2.49561 R9 2.55401 -0.00002 -0.00000 0.00001 0.00000 2.55401 R10 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54389 0.00002 0.00001 0.00000 0.00001 2.54390 R12 2.71910 -0.00002 -0.00001 -0.00000 -0.00001 2.71909 R13 2.53758 0.00001 0.00001 0.00003 0.00003 2.53762 R14 2.52656 -0.00003 -0.00001 -0.00001 -0.00002 2.52654 R15 2.19765 -0.00002 -0.00000 -0.00001 -0.00001 2.19764 R16 2.04380 -0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04016 0.00001 -0.00000 0.00001 0.00001 2.04017 R18 2.92907 0.00001 0.00001 0.00003 0.00004 2.92911 R19 2.05532 0.00001 -0.00000 0.00002 0.00001 2.05533 R20 2.06436 0.00000 -0.00000 0.00001 0.00001 2.06437 R21 2.94818 0.00002 0.00002 0.00004 0.00005 2.94823 R22 2.79030 -0.00001 0.00002 -0.00007 -0.00005 2.79025 R23 2.64004 0.00001 0.00000 0.00000 0.00001 2.64005 R24 2.63686 -0.00001 -0.00001 0.00001 -0.00000 2.63686 R25 2.62392 0.00000 -0.00000 0.00001 0.00001 2.62393 R26 2.04768 0.00000 -0.00001 0.00001 0.00000 2.04768 R27 2.64150 -0.00002 0.00000 -0.00004 -0.00004 2.64146 R28 2.61814 -0.00001 -0.00000 -0.00000 -0.00001 2.61813 R29 2.06108 0.00000 -0.00000 0.00001 0.00001 2.06109 R30 2.58852 0.00003 -0.00000 0.00006 0.00005 2.58858 R31 2.60965 -0.00001 0.00000 -0.00001 -0.00001 2.60965 R32 2.04985 0.00000 -0.00001 0.00001 0.00000 2.04985 R33 2.65726 0.00001 -0.00001 0.00002 0.00001 2.65728 R34 2.04526 0.00000 0.00000 0.00001 0.00001 2.04527 R35 2.77639 -0.00000 0.00000 -0.00002 -0.00002 2.77637 R36 2.64940 -0.00000 -0.00000 0.00000 -0.00000 2.64940 R37 2.65117 0.00000 -0.00000 -0.00001 -0.00001 2.65116 R38 2.62068 -0.00001 -0.00000 -0.00000 -0.00001 2.62068 R39 2.05009 0.00001 0.00000 0.00001 0.00001 2.05010 R40 2.64899 -0.00000 0.00000 -0.00001 -0.00001 2.64899 R41 2.05000 0.00001 0.00000 0.00001 0.00001 2.05001 R42 2.65069 -0.00001 0.00000 -0.00001 -0.00001 2.65068 R43 2.70189 0.00001 -0.00000 0.00003 0.00003 2.70192 R44 2.61846 -0.00000 -0.00000 0.00001 0.00001 2.61847 R45 2.05035 0.00001 0.00000 0.00000 0.00001 2.05035 R46 2.04959 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55079 0.00000 -0.00000 0.00003 0.00003 1.55081 A2 1.90293 -0.00000 -0.00001 -0.00000 -0.00001 1.90292 A3 1.78725 -0.00001 -0.00000 -0.00001 -0.00001 1.78724 A4 1.78480 -0.00002 -0.00001 -0.00001 -0.00002 1.78478 A5 1.91694 0.00001 0.00000 0.00000 0.00001 1.91694 A6 2.11056 -0.00001 -0.00001 0.00000 -0.00001 2.11055 A7 2.24799 -0.00001 0.00001 -0.00007 -0.00006 2.24794 A8 1.95549 -0.00000 -0.00001 -0.00001 -0.00002 1.95546 A9 2.01088 0.00002 0.00001 0.00002 0.00002 2.01090 A10 2.15099 -0.00001 0.00000 -0.00002 -0.00002 2.15097 A11 2.12128 -0.00001 -0.00001 0.00000 -0.00000 2.12128 A12 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A13 2.21995 -0.00001 -0.00001 -0.00003 -0.00004 2.21991 A14 2.13843 0.00001 0.00001 0.00003 0.00004 2.13847 A15 1.92930 -0.00001 0.00000 -0.00002 -0.00001 1.92929 A16 1.88097 0.00001 0.00000 0.00003 0.00004 1.88101 A17 1.91707 -0.00001 0.00000 -0.00004 -0.00004 1.91703 A18 1.92913 -0.00001 -0.00002 -0.00001 -0.00003 1.92910 A19 1.89001 0.00001 -0.00001 0.00004 0.00003 1.89004 A20 1.91756 0.00000 0.00001 -0.00001 0.00001 1.91757 A21 1.82783 0.00001 -0.00001 0.00009 0.00008 1.82791 A22 1.95610 0.00000 -0.00001 0.00004 0.00003 1.95613 A23 1.95948 -0.00001 0.00001 -0.00005 -0.00004 1.95944 A24 1.90640 -0.00001 -0.00002 -0.00004 -0.00006 1.90634 A25 1.93868 -0.00001 -0.00002 -0.00005 -0.00007 1.93861 A26 1.87567 0.00001 0.00005 0.00001 0.00006 1.87573 A27 2.08516 -0.00001 -0.00002 -0.00000 -0.00003 2.08513 A28 2.12786 0.00000 0.00001 -0.00003 -0.00002 2.12784 A29 2.06550 0.00001 0.00001 0.00003 0.00004 2.06554 A30 2.07215 -0.00002 -0.00001 -0.00003 -0.00003 2.07212 A31 2.13385 0.00002 -0.00002 0.00010 0.00007 2.13392 A32 2.07556 -0.00000 0.00003 -0.00008 -0.00004 2.07552 A33 2.06524 -0.00000 0.00000 -0.00001 -0.00001 2.06524 A34 2.09058 -0.00002 -0.00001 -0.00001 -0.00002 2.09056 A35 2.12658 0.00002 0.00001 0.00002 0.00002 2.12660 A36 2.07800 -0.00000 -0.00001 0.00001 0.00000 2.07800 A37 2.06151 0.00001 0.00001 0.00004 0.00004 2.06155 A38 2.14287 -0.00001 0.00000 -0.00005 -0.00005 2.14282 A39 2.07539 0.00000 0.00001 0.00000 0.00001 2.07540 A40 2.04761 0.00001 0.00001 0.00002 0.00003 2.04764 A41 2.08941 -0.00000 -0.00001 0.00002 0.00002 2.08943 A42 2.14508 -0.00001 -0.00001 -0.00004 -0.00005 2.14503 A43 2.22102 -0.00001 -0.00002 0.00002 -0.00000 2.22102 A44 2.04740 0.00001 0.00000 0.00004 0.00005 2.04744 A45 2.01473 -0.00000 0.00001 -0.00006 -0.00005 2.01468 A46 1.96829 0.00001 0.00000 0.00002 0.00002 1.96831 A47 2.19495 -0.00000 -0.00000 0.00003 0.00002 2.19497 A48 2.11848 -0.00001 -0.00000 -0.00004 -0.00004 2.11844 A49 1.95214 -0.00001 -0.00001 -0.00003 -0.00004 1.95210 A50 2.10114 0.00001 0.00003 0.00001 0.00004 2.10119 A51 2.22982 0.00001 -0.00002 0.00002 -0.00000 2.22982 A52 1.99799 0.00001 0.00003 -0.00000 0.00002 1.99801 A53 2.09940 -0.00001 0.00001 -0.00002 -0.00001 2.09939 A54 2.18574 0.00000 -0.00004 0.00002 -0.00002 2.18572 A55 2.12125 -0.00000 -0.00002 -0.00002 -0.00004 2.12122 A56 2.07880 0.00000 0.00001 0.00002 0.00002 2.07882 A57 2.08313 -0.00000 0.00001 0.00000 0.00002 2.08315 A58 2.10366 0.00000 -0.00000 -0.00000 -0.00000 2.10366 A59 2.10871 -0.00000 -0.00002 -0.00002 -0.00004 2.10867 A60 2.07077 0.00000 0.00002 0.00002 0.00005 2.07081 A61 2.08766 0.00000 -0.00000 0.00000 -0.00000 2.08766 A62 2.10125 0.00000 0.00000 0.00001 0.00001 2.10126 A63 2.09427 -0.00000 -0.00000 -0.00001 -0.00001 2.09426 A64 2.10038 -0.00000 0.00000 -0.00000 0.00000 2.10038 A65 2.09079 0.00000 -0.00000 0.00001 0.00001 2.09079 A66 2.09202 -0.00000 0.00000 -0.00001 -0.00001 2.09201 A67 2.08670 0.00000 0.00000 0.00001 0.00001 2.08670 A68 2.09380 -0.00000 -0.00001 -0.00000 -0.00001 2.09379 A69 2.10268 -0.00000 0.00000 -0.00000 0.00000 2.10269 A70 2.10484 -0.00000 -0.00001 -0.00001 -0.00002 2.10482 A71 2.07937 0.00000 -0.00000 0.00001 0.00001 2.07938 A72 2.09897 0.00000 0.00001 -0.00000 0.00001 2.09898 A73 3.14188 -0.00000 -0.00001 0.00000 -0.00000 3.14188 A74 3.14172 -0.00001 -0.00006 0.00006 -0.00000 3.14172 D1 -0.00815 -0.00000 -0.00002 0.00001 -0.00001 -0.00816 D2 3.07557 -0.00000 -0.00007 0.00008 0.00001 3.07559 D3 0.00146 0.00000 -0.00000 0.00001 0.00000 0.00146 D4 3.13071 0.00000 -0.00013 0.00001 -0.00012 3.13059 D5 -2.88314 -0.00000 -0.00035 0.00069 0.00034 -2.88280 D6 -0.81843 -0.00001 -0.00039 0.00071 0.00032 -0.81811 D7 1.29468 0.00001 -0.00033 0.00072 0.00039 1.29507 D8 0.00328 0.00000 -0.00003 0.00016 0.00013 0.00342 D9 3.13560 0.00000 0.00000 0.00005 0.00005 3.13566 D10 -0.01055 -0.00001 0.00002 -0.00028 -0.00026 -0.01081 D11 3.13047 0.00000 -0.00000 0.00004 0.00004 3.13051 D12 -0.01151 -0.00001 0.00000 -0.00021 -0.00021 -0.01171 D13 -3.03128 0.00000 -0.00005 0.00028 0.00023 -3.03105 D14 0.00508 0.00000 0.00002 0.00003 0.00004 0.00512 D15 -3.12742 0.00000 -0.00001 0.00013 0.00012 -3.12729 D16 0.01463 0.00001 -0.00002 0.00033 0.00031 0.01494 D17 -3.12643 0.00000 0.00001 0.00002 0.00003 -3.12640 D18 3.02206 0.00000 0.00004 -0.00020 -0.00017 3.02190 D19 -0.11899 -0.00001 0.00007 -0.00051 -0.00044 -0.11944 D20 1.75531 -0.00001 0.00005 -0.00031 -0.00027 1.75504 D21 -0.35462 -0.00000 0.00006 -0.00031 -0.00025 -0.35487 D22 -2.44331 -0.00001 0.00004 -0.00030 -0.00026 -2.44357 D23 -1.23908 0.00000 -0.00002 0.00027 0.00025 -1.23883 D24 2.93418 0.00001 0.00000 0.00027 0.00027 2.93445 D25 0.84549 0.00000 -0.00002 0.00028 0.00026 0.84575 D26 0.01280 0.00000 0.00003 -0.00002 0.00001 0.01281 D27 -3.07379 0.00000 0.00008 -0.00009 -0.00001 -3.07380 D28 -0.01189 -0.00000 -0.00003 0.00002 -0.00001 -0.01190 D29 3.14099 0.00000 0.00004 0.00006 0.00011 3.14110 D30 1.20711 -0.00000 0.00001 -0.00005 -0.00005 1.20707 D31 -0.89104 -0.00000 0.00004 -0.00013 -0.00009 -0.89113 D32 -2.95696 -0.00001 0.00000 -0.00008 -0.00008 -2.95704 D33 -2.99505 0.00000 0.00000 -0.00003 -0.00002 -2.99507 D34 1.18999 0.00000 0.00003 -0.00010 -0.00007 1.18992 D35 -0.87594 -0.00000 -0.00000 -0.00006 -0.00006 -0.87599 D36 -0.89372 0.00001 0.00000 -0.00001 -0.00001 -0.89373 D37 -2.99187 0.00000 0.00004 -0.00009 -0.00006 -2.99192 D38 1.22539 -0.00000 -0.00000 -0.00005 -0.00005 1.22535 D39 -0.08477 -0.00000 -0.00003 -0.00013 -0.00016 -0.08494 D40 -3.12086 -0.00000 0.00000 -0.00015 -0.00015 -3.12101 D41 1.93273 0.00000 -0.00006 -0.00002 -0.00009 1.93265 D42 -1.10335 0.00001 -0.00003 -0.00004 -0.00007 -1.10343 D43 -2.24555 -0.00000 -0.00007 -0.00010 -0.00017 -2.24572 D44 1.00154 -0.00000 -0.00004 -0.00012 -0.00016 1.00139 D45 0.14562 -0.00000 0.00024 -0.00060 -0.00035 0.14527 D46 -3.00506 -0.00000 0.00020 -0.00049 -0.00029 -3.00536 D47 -1.89446 -0.00001 0.00026 -0.00064 -0.00038 -1.89484 D48 1.23805 -0.00001 0.00021 -0.00054 -0.00032 1.23772 D49 2.30434 0.00000 0.00027 -0.00057 -0.00030 2.30404 D50 -0.84634 0.00000 0.00022 -0.00046 -0.00024 -0.84659 D51 -3.06602 0.00000 0.00005 -0.00007 -0.00002 -3.06604 D52 0.01372 -0.00000 0.00004 -0.00017 -0.00013 0.01359 D53 -0.02617 -0.00000 0.00002 -0.00005 -0.00003 -0.02620 D54 3.05357 -0.00001 0.00001 -0.00016 -0.00015 3.05342 D55 0.01749 0.00000 -0.00007 0.00019 0.00012 0.01761 D56 3.10878 -0.00000 -0.00010 0.00017 0.00006 3.10884 D57 -3.01974 0.00000 -0.00003 0.00017 0.00014 -3.01960 D58 0.07155 -0.00000 -0.00007 0.00015 0.00008 0.07163 D59 3.13624 0.00000 0.00003 -0.00006 -0.00003 3.13621 D60 -0.04806 0.00000 0.00004 -0.00005 -0.00001 -0.04807 D61 0.05440 0.00001 0.00004 0.00003 0.00008 0.05448 D62 -3.12990 0.00001 0.00005 0.00004 0.00009 -3.12980 D63 -3.10509 -0.00000 -0.00004 0.00007 0.00003 -3.10506 D64 0.07867 -0.00000 -0.00007 0.00013 0.00005 0.07872 D65 0.07982 -0.00000 -0.00005 0.00007 0.00001 0.07983 D66 -3.01961 -0.00000 -0.00008 0.00012 0.00004 -3.01958 D67 -0.03507 0.00000 0.00000 0.00003 0.00004 -0.03504 D68 3.06229 0.00000 0.00003 -0.00002 0.00001 3.06230 D69 3.04982 -0.00000 0.00002 -0.00016 -0.00014 3.04968 D70 -0.04031 0.00000 0.00006 -0.00014 -0.00008 -0.04039 D71 0.06196 0.00000 -0.00003 0.00007 0.00004 0.06200 D72 3.14104 0.00000 -0.00009 0.00015 0.00007 3.14111 D73 -3.07069 -0.00000 0.00001 -0.00003 -0.00001 -3.07071 D74 0.00839 0.00000 -0.00004 0.00005 0.00001 0.00840 D75 0.00557 -0.00000 0.00002 -0.00002 0.00000 0.00557 D76 3.13523 -0.00000 -0.00006 -0.00006 -0.00012 3.13511 D77 -3.12255 -0.00000 0.00016 -0.00003 0.00013 -3.12242 D78 0.00711 -0.00000 0.00008 -0.00007 0.00001 0.00712 D79 -3.01504 0.00000 0.00137 0.00024 0.00160 -3.01344 D80 0.12387 0.00000 0.00134 0.00027 0.00162 0.12549 D81 0.13912 0.00000 0.00145 0.00028 0.00173 0.14086 D82 -3.00514 0.00000 0.00143 0.00031 0.00175 -3.00340 D83 -3.14081 0.00000 0.00001 0.00007 0.00008 -3.14074 D84 0.01100 0.00000 0.00011 0.00011 0.00022 0.01122 D85 0.00346 0.00000 0.00003 0.00003 0.00007 0.00353 D86 -3.12791 0.00000 0.00013 0.00007 0.00021 -3.12771 D87 3.14098 -0.00000 -0.00002 -0.00007 -0.00008 3.14090 D88 0.00110 -0.00000 0.00001 -0.00006 -0.00005 0.00105 D89 -0.00323 -0.00000 -0.00004 -0.00003 -0.00007 -0.00330 D90 3.14007 -0.00000 -0.00001 -0.00002 -0.00004 3.14004 D91 -0.00142 -0.00000 -0.00001 0.00000 -0.00000 -0.00142 D92 -3.13953 0.00000 0.00003 0.00000 0.00003 -3.13951 D93 3.13017 -0.00000 -0.00010 -0.00004 -0.00014 3.13003 D94 -0.00794 -0.00000 -0.00007 -0.00004 -0.00011 -0.00805 D95 -0.00089 -0.00000 -0.00002 -0.00004 -0.00006 -0.00095 D96 -3.14082 -0.00000 -0.00001 -0.00004 -0.00005 -3.14088 D97 3.13724 -0.00000 -0.00005 -0.00004 -0.00009 3.13715 D98 -0.00269 -0.00000 -0.00004 -0.00004 -0.00008 -0.00278 D99 0.00112 0.00000 0.00001 0.00004 0.00005 0.00117 D100 3.14141 0.00000 -0.00000 0.00003 0.00002 3.14144 D101 3.14105 0.00000 0.00001 0.00004 0.00005 3.14110 D102 -0.00184 0.00000 -0.00001 0.00003 0.00002 -0.00182 D103 0.00096 0.00000 0.00001 -0.00000 0.00001 0.00097 D104 3.14082 0.00000 -0.00001 -0.00001 -0.00002 3.14080 D105 -3.13933 0.00000 0.00003 0.00001 0.00004 -3.13929 D106 0.00054 0.00000 0.00001 -0.00000 0.00001 0.00054 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.005225 0.000006 NO RMS Displacement 0.000874 0.000004 NO Predicted change in Energy=-3.425610D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180864 5.337725 7.760618 2 9 0 -0.065318 7.398199 1.233693 3 9 0 2.940880 10.139593 4.856989 4 8 0 2.665441 5.910280 5.075198 5 1 0 1.717410 5.731109 5.008901 6 7 0 4.866631 6.190378 1.581979 7 7 0 4.824588 8.209216 2.603238 8 7 0 4.673006 7.214872 3.505970 9 7 0 1.849658 7.718253 8.777575 10 7 0 -0.031308 9.146121 15.999733 11 6 0 4.940027 7.543104 1.469160 12 6 0 4.689508 6.023229 2.879949 13 6 0 4.375188 7.505630 4.883337 14 6 0 2.864853 7.303899 5.167490 15 6 0 2.033126 8.086928 4.104886 16 6 0 1.298385 7.379901 3.149886 17 6 0 0.637389 8.090033 2.156506 18 6 0 0.641864 9.487387 2.121561 19 6 0 1.402770 10.181301 3.048378 20 6 0 2.095086 9.476773 3.997449 21 6 0 2.498991 7.834697 6.495860 22 6 0 2.164136 7.109771 7.622545 23 6 0 1.772935 5.494318 9.386680 24 6 0 1.638343 6.841941 9.764976 25 6 0 1.282489 7.313153 11.110285 26 6 0 1.203632 6.432844 12.198606 27 6 0 0.864783 6.900134 13.459574 28 6 0 0.601172 8.264363 13.645004 29 6 0 0.679852 9.154614 12.563909 30 6 0 1.019042 8.676835 11.308255 31 6 0 0.252332 8.750436 14.943601 32 1 0 5.090833 8.052124 0.526891 33 1 0 4.570355 5.088766 3.407344 34 1 0 1.273068 6.296896 3.124944 35 1 0 0.009732 9.985189 1.385230 36 1 0 2.496025 8.912583 6.617527 37 1 0 1.634589 4.615805 10.003506 38 1 0 1.415066 5.375982 12.075041 39 1 0 0.806303 6.217319 14.300514 40 1 0 0.474423 10.209316 12.714335 41 1 0 1.082482 9.354966 10.464175 42 1 0 4.665096 8.536189 5.075314 43 1 0 4.939270 6.833829 5.534392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203586 0.000000 3 F 5.662740 5.448003 0.000000 4 O 2.788210 4.942480 4.243886 0.000000 5 H 2.818064 4.495499 4.577629 0.967089 0.000000 6 N 6.790872 5.089622 5.480009 4.138389 4.676785 7 N 6.467867 5.142429 3.514840 4.007194 4.645728 8 N 5.276029 5.258190 3.657800 2.862648 3.632617 9 N 2.609753 7.789719 4.735467 4.200222 4.262527 10 N 9.342409 14.869174 11.575044 11.708484 11.641250 11 C 7.215201 5.012975 4.713356 4.565453 5.118433 12 C 5.530293 5.216232 4.889871 2.988097 3.667580 13 C 4.218249 5.748873 2.999282 2.346314 3.198199 14 C 3.325356 4.906073 2.853656 1.410836 1.953316 15 C 4.576497 3.622369 2.367090 2.465588 2.542991 16 C 5.119386 2.351981 3.637017 2.781269 2.519928 17 C 6.431453 1.350561 4.098704 4.169301 3.855791 18 C 7.168485 2.377629 3.632274 5.061079 4.858308 19 C 6.802270 3.632357 2.374573 4.893257 4.873076 20 C 5.594687 4.077519 1.376048 3.769180 3.898163 21 C 2.817036 5.869975 2.862466 2.397784 2.692025 22 C 1.777496 6.772820 4.175099 2.859906 2.988546 23 C 1.683747 8.571764 6.592479 4.422496 4.384529 24 C 2.564068 8.717492 6.054704 4.890495 4.884715 25 C 3.991199 9.968495 7.059939 6.348456 6.318141 26 C 4.674399 11.080228 8.405793 7.290604 7.242116 27 C 6.054031 12.271322 9.423839 8.632494 8.573649 28 C 6.759189 12.459338 9.285469 9.123842 9.068938 29 C 6.316113 11.489737 8.091913 8.399349 8.359130 30 C 5.008514 10.213106 6.888538 7.015373 6.989054 31 C 8.182975 13.780096 10.530803 10.548695 10.486232 32 H 8.256070 5.245291 5.265887 5.581856 6.070874 33 H 4.972187 5.616735 5.501591 2.661826 3.334200 34 H 4.820122 2.565341 4.532978 2.427275 2.016644 35 H 8.182806 2.592510 4.546271 6.105206 5.843317 36 H 3.766377 6.151382 2.191562 3.379542 3.649068 37 H 2.418704 9.356336 7.661936 5.198706 5.118285 38 H 4.382026 11.127252 8.781821 7.130688 7.081515 39 H 6.740426 13.148993 10.446091 9.415791 9.348828 40 H 7.154275 11.832111 8.235664 9.035413 8.998503 41 H 4.965269 9.505167 5.959012 6.588832 6.579931 42 H 4.859264 6.199184 2.364633 3.300609 4.069612 43 H 3.847494 6.622720 3.921800 2.496818 3.445651 6 7 8 9 10 6 N 0.000000 7 N 2.262840 0.000000 8 N 2.188337 1.351525 0.000000 9 N 7.950668 6.871222 6.001209 0.000000 10 N 15.511217 14.280182 13.489048 7.598448 0.000000 11 C 1.359405 1.320290 2.080296 7.936875 15.440900 12 C 1.320620 2.207568 1.346176 6.761645 14.288712 13 C 3.587529 2.428136 1.438880 4.646354 12.069908 14 C 4.254754 3.351947 2.457233 3.772933 11.363055 15 C 4.241546 3.172091 2.843967 4.690800 12.119042 16 C 4.075006 3.663426 3.397366 5.664739 13.038643 17 C 4.671751 4.212649 4.344325 6.741392 13.899547 18 C 5.386100 4.400104 4.830218 6.992219 13.898679 19 C 5.484170 3.974432 4.438866 6.252201 13.071564 20 C 4.931160 3.316731 3.464594 5.099239 12.193675 21 C 5.696993 4.549854 3.748329 2.375167 9.921988 22 C 6.681107 5.786209 4.821998 1.342848 8.896291 23 C 8.424298 7.918228 6.778899 2.307116 7.766817 24 C 8.820873 7.956889 6.965875 1.336987 6.853407 25 C 10.241841 9.258469 8.326517 2.434610 5.384472 26 C 11.233392 10.408549 9.392020 3.711209 4.830685 27 C 12.553716 11.629866 10.661888 4.853907 3.507114 28 C 12.961949 11.822050 10.976396 5.054584 2.592736 29 C 12.120998 10.829939 10.087325 4.215199 3.508662 30 C 10.751132 9.512001 8.738675 2.830749 4.830470 31 C 14.365883 13.171295 12.357982 6.452653 1.162942 32 H 2.151645 2.099233 3.122576 8.870765 16.335299 33 H 2.152506 3.232402 2.130866 6.569305 14.007344 34 H 3.912260 4.067239 3.542236 5.857043 13.250648 35 H 6.166747 5.274510 5.823943 7.948025 14.638628 36 H 6.195717 4.693766 4.159718 2.551475 9.719452 37 H 9.156827 8.823415 7.629227 3.342804 7.697643 38 H 11.076140 10.457873 9.350116 4.067970 5.631089 39 H 13.350959 12.527590 11.509504 5.817580 3.488097 40 H 12.624290 11.187431 10.554088 4.857442 3.489985 41 H 10.160109 8.781255 8.117172 2.472248 5.650358 42 H 4.212699 2.498701 2.051531 4.722547 11.906770 43 H 4.005105 3.239831 2.081006 4.565758 11.814259 11 12 13 14 15 11 C 0.000000 12 C 2.088805 0.000000 13 C 3.460788 2.511946 0.000000 14 C 4.247495 3.194109 1.550017 0.000000 15 C 3.961423 3.579901 2.535577 1.560138 0.000000 16 C 4.014104 3.662396 3.533748 2.555450 1.397052 17 C 4.391386 4.605944 4.663505 3.826960 2.396721 18 C 4.762359 5.381353 5.049007 4.357405 2.798298 19 C 4.686812 5.302884 4.400177 3.861057 2.428983 20 C 4.269076 4.461703 3.141507 2.585134 1.395367 21 C 5.595659 4.599413 2.495723 1.476539 2.448961 22 C 6.764428 5.481815 3.542416 2.560465 3.653207 23 C 8.770126 7.150083 5.576486 4.718944 5.889540 24 C 8.956188 7.575189 5.635708 4.780649 5.808826 25 C 10.314154 9.000562 6.955338 6.149860 7.087864 26 C 11.415530 9.957735 8.045048 7.277017 8.302551 27 C 12.680341 11.283880 9.286625 8.539435 9.501773 28 C 12.945928 11.731308 9.570041 8.826946 9.648618 29 C 11.993311 10.939012 8.681350 7.931354 8.632866 30 C 10.652101 9.568191 7.342684 6.557511 7.298279 31 C 14.317566 13.139935 10.943327 10.222039 11.004055 32 H 1.081533 3.132787 4.448530 5.200960 4.706679 33 H 3.149125 1.079613 2.838640 3.303584 3.989119 34 H 4.212035 3.436128 3.765121 2.778458 2.177656 35 H 5.502602 6.311229 6.119001 5.444862 3.885105 36 H 5.861254 5.208572 2.918593 2.196930 2.685023 37 H 9.608853 7.877718 6.486764 5.668020 6.855746 38 H 11.384484 9.782158 8.063395 7.316625 8.441244 39 H 13.545812 12.064255 10.152828 9.424988 10.437977 40 H 12.389684 11.489361 9.156987 8.432702 9.003149 41 H 9.953582 9.035021 6.738525 5.953032 6.553794 42 H 3.750487 3.336943 1.087636 2.183555 2.840922 43 H 4.126643 2.786668 1.092419 2.158423 3.472668 16 17 18 19 20 16 C 0.000000 17 C 1.388526 0.000000 18 C 2.435152 1.397798 0.000000 19 C 2.805181 2.398885 1.385454 0.000000 20 C 2.397908 2.727086 2.372956 1.369817 0.000000 21 C 3.583830 4.728715 5.031381 4.312004 3.016887 22 C 4.563680 5.759292 6.183137 5.562102 4.329987 23 C 6.532857 7.765475 8.366951 7.891699 6.708766 24 C 6.645629 7.774860 8.149426 7.504632 6.357304 25 C 7.960695 9.010541 9.270106 8.557751 7.478904 26 C 9.098639 10.193658 10.544792 9.890261 8.793132 27 C 10.329950 11.367801 11.631600 10.929250 9.883548 28 C 10.555372 11.489877 11.588234 10.798412 9.837532 29 C 9.599793 10.461795 10.447718 9.598022 8.688550 30 C 8.265534 9.178480 9.230092 8.404536 7.432742 31 C 11.919074 12.809926 12.849107 12.036080 11.123919 32 H 4.659897 4.742388 4.939258 4.949050 4.800926 33 H 4.002671 5.102981 6.036070 6.008025 5.072453 34 H 1.083588 2.134782 3.403590 3.887324 3.398322 35 H 3.400318 2.140196 1.090679 2.178320 3.380958 36 H 3.975926 4.902226 4.897144 3.942547 2.709958 37 H 7.397660 8.639448 9.318952 8.910797 7.740400 38 H 9.148098 10.312525 10.796909 10.226040 9.084405 39 H 11.221865 12.288714 12.611394 11.944852 10.882929 40 H 10.008156 10.769664 10.618666 9.710475 8.896475 41 H 7.579336 8.415196 8.355291 7.468565 6.546660 42 H 4.047100 4.994088 5.080928 4.178234 2.941334 43 H 4.386355 5.611982 6.095612 5.467419 4.175731 21 22 23 24 25 21 C 0.000000 22 C 1.380965 0.000000 23 C 3.789640 2.423820 0.000000 24 C 3.523265 2.222207 1.406170 0.000000 25 C 4.800501 3.603193 2.553335 1.469194 0.000000 26 C 6.013689 4.724525 3.018587 2.505771 1.402000 27 C 7.213692 5.983576 4.403354 3.775161 2.421615 28 C 7.409223 6.328187 5.213397 4.260707 2.791736 29 C 6.470909 5.549915 4.968640 3.755154 2.422224 30 C 5.104761 4.165500 3.793313 2.476303 1.402934 31 C 8.789220 7.742393 6.617697 5.690478 4.221530 32 H 6.511030 7.733167 9.800340 9.936117 11.271992 33 H 4.622728 5.257591 6.613810 7.217326 8.665637 34 H 3.902665 4.656520 6.332719 6.672370 8.049754 35 H 6.077792 7.198165 9.343448 9.096841 10.165451 36 H 1.084734 2.090536 4.458207 3.863885 4.920948 37 H 4.838599 3.488447 1.082311 2.238882 2.936770 38 H 6.192531 4.836513 2.714656 2.745049 2.168171 39 H 8.148234 6.872805 5.059928 4.653337 3.406635 40 H 6.957522 6.195856 5.915288 4.625218 3.407888 41 H 4.479424 3.779648 4.067226 2.667050 2.150921 42 H 2.683665 3.844197 6.017097 5.833064 7.025577 43 H 2.807334 3.483948 5.163341 5.366006 6.685237 26 27 28 29 30 26 C 0.000000 27 C 1.386802 0.000000 28 C 2.410288 1.401784 0.000000 29 C 2.795679 2.432920 1.402677 0.000000 30 C 2.421217 2.794394 2.409387 1.385637 0.000000 31 C 3.716343 2.449705 1.429794 2.451340 3.716047 32 H 12.408115 13.654335 13.866758 12.867091 11.541557 33 H 9.509345 10.865525 11.430158 10.747549 9.376057 34 H 9.074946 10.360269 10.723527 9.879904 8.526149 35 H 11.444372 12.491536 12.394075 11.229505 10.059668 36 H 6.242421 7.316045 7.307263 6.222260 4.923412 37 H 2.881981 4.213687 5.257417 5.297921 4.309667 38 H 1.084865 2.131380 3.386732 3.880411 3.411807 39 H 2.149963 1.084820 2.159204 3.414599 3.879186 40 H 3.880652 3.414448 2.159873 1.085000 2.149923 41 H 3.400253 3.878918 3.396873 2.147355 1.084600 42 H 8.194332 9.349592 9.488359 8.505509 7.222399 43 H 7.650329 8.911473 9.308467 8.540655 7.218196 31 32 33 34 35 31 C 0.000000 32 H 15.223017 0.000000 33 H 12.850618 4.165260 0.000000 34 H 12.113729 4.940246 3.522986 0.000000 35 H 13.616641 5.503732 6.990220 4.269206 0.000000 36 H 8.624614 6.676021 5.406449 4.531619 5.891440 37 H 6.588653 10.656460 7.235452 7.090232 10.283245 38 H 4.579032 12.410993 9.228614 8.998471 11.725690 39 H 2.671540 14.540852 11.580279 11.185596 13.477238 40 H 2.673441 13.209788 11.384936 10.387554 11.340846 41 H 4.595635 10.794160 8.953468 7.953140 9.163800 42 H 10.812099 4.593878 3.830903 4.508240 6.114633 43 H 10.685223 5.155800 2.775909 4.419816 7.172654 36 37 38 39 40 36 H 0.000000 37 H 5.537980 0.000000 38 H 6.592456 2.217502 0.000000 39 H 8.315521 4.659955 2.455844 0.000000 40 H 6.552821 6.323127 4.965343 4.308381 0.000000 41 H 4.121955 4.793400 4.305556 4.963728 2.482512 42 H 2.687929 6.988595 8.339412 10.265075 8.872189 43 H 3.385830 5.984440 7.571355 9.711148 9.103865 41 42 43 41 H 0.000000 42 H 6.522680 0.000000 43 H 6.747867 1.784364 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400435 0.0577809 0.0549530 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1373728964 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0926091998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= -0.001314 0.000722 -0.000380 Rot= 1.000000 -0.000012 0.000006 0.000050 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 3.77D-15 for 1005. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2826 1308. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1005. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2586 1771. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.59122605 A.U. after 8 cycles NFock= 8 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 0.000001416 0.000018302 -0.000014517 2 9 -0.000001929 0.000006460 0.000002294 3 9 -0.000009563 -0.000001076 -0.000010542 4 8 0.000017532 0.000034050 0.000001868 5 1 -0.000017206 -0.000002837 -0.000000874 6 7 -0.000017231 -0.000001920 0.000007861 7 7 0.000002158 0.000014242 0.000007944 8 7 -0.000000404 0.000011124 -0.000000232 9 7 -0.000006325 -0.000003641 0.000018772 10 7 -0.000003284 -0.000005114 -0.000009706 11 6 0.000002993 -0.000017186 0.000015666 12 6 0.000014582 -0.000005924 -0.000014626 13 6 0.000008764 0.000009947 -0.000013073 14 6 -0.000009697 -0.000050007 0.000004673 15 6 -0.000008569 0.000032602 -0.000017511 16 6 -0.000008309 -0.000023157 0.000005832 17 6 0.000010606 0.000012065 0.000011204 18 6 -0.000002107 -0.000010135 -0.000005877 19 6 -0.000010125 0.000004776 -0.000015256 20 6 0.000018354 -0.000008980 0.000025624 21 6 0.000005207 0.000006687 0.000008482 22 6 0.000000980 -0.000023787 -0.000005675 23 6 -0.000004719 -0.000009632 0.000019187 24 6 0.000004769 0.000012950 -0.000024537 25 6 0.000002137 -0.000003811 -0.000002355 26 6 -0.000003932 0.000007012 0.000012035 27 6 0.000002700 -0.000004907 -0.000015340 28 6 -0.000004801 0.000002538 -0.000001776 29 6 0.000002289 -0.000011427 -0.000003070 30 6 -0.000003226 0.000008456 0.000004847 31 6 0.000008182 0.000006754 0.000015150 32 1 -0.000000443 0.000000607 0.000001915 33 1 0.000002008 -0.000005383 -0.000005779 34 1 0.000003671 0.000000500 -0.000006823 35 1 0.000003296 0.000006564 0.000000845 36 1 0.000002056 -0.000001961 0.000003789 37 1 0.000000807 0.000001674 -0.000001363 38 1 0.000001023 -0.000004154 -0.000001936 39 1 -0.000000900 -0.000001709 0.000002836 40 1 -0.000000482 0.000002573 0.000001629 41 1 0.000001580 -0.000001093 -0.000000387 42 1 -0.000004842 0.000002844 0.000003482 43 1 0.000000985 -0.000004886 -0.000004681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050007 RMS 0.000010919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030582 RMS 0.000005625 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= -4.59D-08 DEPred=-3.43D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.71D-03 DXMaxT set to 3.84D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00036 0.00320 0.00531 0.00664 0.01132 Eigenvalues --- 0.01284 0.01431 0.01562 0.01582 0.01794 Eigenvalues --- 0.01822 0.01849 0.02017 0.02034 0.02062 Eigenvalues --- 0.02071 0.02123 0.02127 0.02164 0.02166 Eigenvalues --- 0.02168 0.02187 0.02195 0.02200 0.02240 Eigenvalues --- 0.02254 0.02307 0.02394 0.02436 0.02497 Eigenvalues --- 0.02542 0.03370 0.04203 0.04849 0.05499 Eigenvalues --- 0.05544 0.06329 0.06466 0.07310 0.07426 Eigenvalues --- 0.08007 0.08446 0.09311 0.11938 0.12807 Eigenvalues --- 0.15267 0.15756 0.15808 0.15970 0.15994 Eigenvalues --- 0.16001 0.16004 0.16011 0.16031 0.16072 Eigenvalues --- 0.16126 0.16500 0.19437 0.21938 0.22046 Eigenvalues --- 0.22998 0.23187 0.23453 0.23717 0.23968 Eigenvalues --- 0.24033 0.24302 0.24697 0.24957 0.25005 Eigenvalues --- 0.25131 0.25226 0.25697 0.25894 0.26068 Eigenvalues --- 0.27275 0.29182 0.32802 0.33744 0.34306 Eigenvalues --- 0.34486 0.34910 0.35091 0.35273 0.35305 Eigenvalues --- 0.35340 0.35384 0.35402 0.35572 0.35746 Eigenvalues --- 0.35913 0.36009 0.36392 0.39350 0.40301 Eigenvalues --- 0.40756 0.41250 0.41541 0.41717 0.42340 Eigenvalues --- 0.43624 0.44264 0.44653 0.45390 0.45809 Eigenvalues --- 0.46430 0.46493 0.46889 0.47189 0.48647 Eigenvalues --- 0.48817 0.51476 0.51722 0.52240 0.53259 Eigenvalues --- 0.54002 0.54502 0.55839 0.56357 0.58052 Eigenvalues --- 0.60137 0.67617 1.26374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.63475884D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30628 -0.18445 -0.12182 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026642 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35898 -0.00002 -0.00005 -0.00006 -0.00011 3.35888 R2 3.18182 0.00001 -0.00000 0.00003 0.00003 3.18185 R3 2.55219 -0.00000 -0.00000 0.00000 -0.00000 2.55219 R4 2.60035 -0.00001 -0.00004 -0.00004 -0.00008 2.60027 R5 1.82753 0.00002 0.00001 0.00002 0.00003 1.82757 R6 2.66609 -0.00003 -0.00003 -0.00007 -0.00010 2.66599 R7 2.56890 -0.00000 -0.00000 -0.00001 -0.00001 2.56889 R8 2.49561 -0.00002 0.00001 -0.00002 -0.00002 2.49559 R9 2.55401 -0.00001 0.00000 -0.00001 -0.00001 2.55401 R10 2.49499 0.00000 -0.00000 0.00000 -0.00000 2.49499 R11 2.54390 0.00002 0.00000 0.00002 0.00002 2.54393 R12 2.71909 -0.00001 0.00000 -0.00002 -0.00002 2.71907 R13 2.53762 0.00000 0.00001 0.00001 0.00002 2.53764 R14 2.52654 -0.00002 -0.00000 -0.00003 -0.00003 2.52651 R15 2.19764 -0.00001 -0.00000 -0.00001 -0.00001 2.19763 R16 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R17 2.04017 0.00000 0.00000 0.00000 0.00001 2.04018 R18 2.92911 0.00001 0.00001 0.00005 0.00006 2.92917 R19 2.05533 0.00000 0.00001 0.00001 0.00001 2.05535 R20 2.06437 0.00000 0.00000 0.00000 0.00001 2.06438 R21 2.94823 0.00002 0.00001 0.00006 0.00007 2.94830 R22 2.79025 0.00001 -0.00002 0.00000 -0.00002 2.79023 R23 2.64005 0.00001 0.00000 0.00001 0.00001 2.64006 R24 2.63686 -0.00000 0.00000 -0.00002 -0.00002 2.63684 R25 2.62393 -0.00000 0.00000 0.00000 0.00001 2.62394 R26 2.04768 0.00000 0.00000 -0.00000 0.00000 2.04769 R27 2.64146 -0.00001 -0.00001 -0.00002 -0.00003 2.64143 R28 2.61813 -0.00001 -0.00000 -0.00001 -0.00001 2.61812 R29 2.06109 0.00000 0.00000 -0.00000 0.00000 2.06109 R30 2.58858 0.00001 0.00002 0.00003 0.00005 2.58863 R31 2.60965 -0.00000 -0.00000 -0.00000 -0.00000 2.60964 R32 2.04985 -0.00000 0.00000 -0.00000 0.00000 2.04985 R33 2.65728 0.00000 0.00001 0.00000 0.00001 2.65728 R34 2.04527 -0.00000 0.00000 -0.00001 -0.00000 2.04527 R35 2.77637 0.00000 -0.00000 0.00000 0.00000 2.77637 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65116 0.00000 -0.00000 0.00001 0.00000 2.65116 R38 2.62068 -0.00001 -0.00000 -0.00001 -0.00002 2.62066 R39 2.05010 0.00000 0.00000 0.00001 0.00001 2.05011 R40 2.64899 0.00000 -0.00000 0.00000 0.00000 2.64899 R41 2.05001 0.00000 0.00000 0.00001 0.00001 2.05002 R42 2.65068 -0.00000 -0.00001 -0.00001 -0.00001 2.65067 R43 2.70192 0.00000 0.00001 0.00001 0.00002 2.70194 R44 2.61847 -0.00000 0.00000 -0.00000 0.00000 2.61847 R45 2.05035 0.00000 0.00000 0.00001 0.00001 2.05036 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55081 -0.00000 0.00001 0.00001 0.00002 1.55084 A2 1.90292 -0.00000 -0.00000 -0.00000 -0.00000 1.90292 A3 1.78724 -0.00000 -0.00000 -0.00001 -0.00001 1.78722 A4 1.78478 -0.00002 -0.00000 -0.00003 -0.00003 1.78474 A5 1.91694 0.00001 0.00000 0.00001 0.00002 1.91696 A6 2.11055 -0.00001 0.00000 -0.00002 -0.00001 2.11054 A7 2.24794 0.00000 -0.00002 -0.00001 -0.00003 2.24791 A8 1.95546 -0.00000 -0.00000 -0.00001 -0.00001 1.95545 A9 2.01090 0.00001 0.00001 0.00003 0.00004 2.01094 A10 2.15097 -0.00001 -0.00001 -0.00001 -0.00002 2.15095 A11 2.12128 -0.00001 0.00000 -0.00002 -0.00002 2.12126 A12 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A13 2.21991 -0.00001 -0.00001 -0.00004 -0.00005 2.21986 A14 2.13847 0.00001 0.00001 0.00004 0.00005 2.13852 A15 1.92929 0.00000 -0.00000 0.00002 0.00001 1.92931 A16 1.88101 0.00000 0.00001 0.00003 0.00004 1.88105 A17 1.91703 -0.00001 -0.00002 -0.00003 -0.00005 1.91698 A18 1.92910 -0.00001 -0.00001 -0.00004 -0.00005 1.92905 A19 1.89004 0.00000 0.00001 0.00000 0.00002 1.89006 A20 1.91757 0.00000 -0.00000 0.00003 0.00002 1.91759 A21 1.82791 0.00001 0.00003 0.00004 0.00007 1.82798 A22 1.95613 -0.00000 0.00001 -0.00003 -0.00001 1.95611 A23 1.95944 -0.00000 -0.00001 0.00001 -0.00000 1.95944 A24 1.90634 -0.00000 -0.00001 -0.00005 -0.00006 1.90628 A25 1.93861 -0.00001 -0.00002 -0.00006 -0.00008 1.93853 A26 1.87573 0.00001 -0.00000 0.00008 0.00008 1.87580 A27 2.08513 -0.00001 -0.00000 -0.00007 -0.00007 2.08506 A28 2.12784 0.00001 -0.00001 0.00002 0.00001 2.12785 A29 2.06554 0.00001 0.00001 0.00004 0.00005 2.06559 A30 2.07212 -0.00001 -0.00001 -0.00004 -0.00005 2.07207 A31 2.13392 0.00001 0.00003 0.00002 0.00005 2.13398 A32 2.07552 0.00000 -0.00003 0.00001 -0.00001 2.07551 A33 2.06524 -0.00000 -0.00000 0.00000 -0.00000 2.06524 A34 2.09056 -0.00001 -0.00000 -0.00003 -0.00003 2.09053 A35 2.12660 0.00001 0.00001 0.00003 0.00003 2.12663 A36 2.07800 -0.00000 0.00000 -0.00001 -0.00001 2.07799 A37 2.06155 0.00001 0.00001 0.00004 0.00005 2.06160 A38 2.14282 -0.00001 -0.00002 -0.00002 -0.00004 2.14278 A39 2.07540 0.00000 -0.00000 0.00002 0.00002 2.07542 A40 2.04764 0.00001 0.00001 0.00004 0.00005 2.04769 A41 2.08943 -0.00001 0.00001 -0.00000 0.00001 2.08943 A42 2.14503 -0.00000 -0.00002 -0.00004 -0.00005 2.14498 A43 2.22102 -0.00000 0.00001 -0.00001 -0.00000 2.22102 A44 2.04744 0.00000 0.00001 0.00003 0.00004 2.04748 A45 2.01468 -0.00000 -0.00002 -0.00002 -0.00004 2.01465 A46 1.96831 0.00000 0.00000 0.00001 0.00001 1.96832 A47 2.19497 0.00000 0.00001 0.00002 0.00003 2.19499 A48 2.11844 -0.00001 -0.00001 -0.00003 -0.00004 2.11840 A49 1.95210 -0.00001 -0.00001 -0.00003 -0.00004 1.95206 A50 2.10119 0.00000 0.00000 0.00001 0.00001 2.10120 A51 2.22982 0.00000 0.00001 0.00002 0.00003 2.22985 A52 1.99801 0.00001 -0.00000 0.00002 0.00001 1.99802 A53 2.09939 -0.00000 -0.00001 -0.00001 -0.00002 2.09937 A54 2.18572 -0.00000 0.00001 -0.00001 0.00000 2.18573 A55 2.12122 -0.00000 -0.00000 -0.00000 -0.00000 2.12122 A56 2.07882 0.00000 0.00000 0.00001 0.00001 2.07883 A57 2.08315 -0.00000 -0.00000 -0.00001 -0.00001 2.08314 A58 2.10366 0.00000 0.00000 0.00001 0.00001 2.10366 A59 2.10867 -0.00000 -0.00000 -0.00001 -0.00001 2.10866 A60 2.07081 0.00000 0.00000 0.00000 0.00001 2.07082 A61 2.08766 0.00000 0.00000 0.00000 0.00000 2.08766 A62 2.10126 0.00000 0.00000 0.00001 0.00001 2.10127 A63 2.09426 -0.00000 -0.00000 -0.00001 -0.00001 2.09425 A64 2.10038 -0.00000 -0.00000 -0.00001 -0.00001 2.10037 A65 2.09079 0.00000 0.00000 0.00001 0.00001 2.09080 A66 2.09201 0.00000 -0.00000 0.00000 -0.00000 2.09201 A67 2.08670 0.00000 0.00000 0.00001 0.00001 2.08672 A68 2.09379 -0.00000 -0.00000 -0.00001 -0.00001 2.09378 A69 2.10269 -0.00000 -0.00000 -0.00000 -0.00000 2.10268 A70 2.10482 -0.00000 -0.00000 -0.00000 -0.00001 2.10482 A71 2.07938 -0.00000 0.00000 -0.00000 -0.00000 2.07938 A72 2.09898 0.00000 -0.00000 0.00001 0.00001 2.09899 A73 3.14188 -0.00000 0.00000 0.00000 0.00000 3.14188 A74 3.14172 -0.00001 0.00002 -0.00010 -0.00008 3.14164 D1 -0.00816 -0.00000 0.00002 0.00001 0.00003 -0.00813 D2 3.07559 -0.00000 0.00004 -0.00001 0.00003 3.07562 D3 0.00146 0.00000 -0.00001 -0.00002 -0.00002 0.00144 D4 3.13059 0.00000 0.00002 0.00002 0.00004 3.13063 D5 -2.88280 -0.00000 0.00025 -0.00010 0.00015 -2.88265 D6 -0.81811 -0.00000 0.00026 -0.00015 0.00011 -0.81800 D7 1.29507 0.00000 0.00026 -0.00006 0.00020 1.29527 D8 0.00342 -0.00001 0.00003 -0.00009 -0.00006 0.00336 D9 3.13566 -0.00000 0.00000 -0.00005 -0.00005 3.13561 D10 -0.01081 0.00001 -0.00005 0.00015 0.00009 -0.01072 D11 3.13051 0.00000 0.00001 0.00002 0.00004 3.13054 D12 -0.01171 0.00000 -0.00003 0.00010 0.00006 -0.01165 D13 -3.03105 0.00000 0.00012 0.00018 0.00030 -3.03076 D14 0.00512 0.00000 -0.00000 -0.00000 -0.00000 0.00512 D15 -3.12729 -0.00000 0.00003 -0.00004 -0.00001 -3.12730 D16 0.01494 -0.00001 0.00006 -0.00016 -0.00010 0.01484 D17 -3.12640 -0.00000 -0.00001 -0.00005 -0.00005 -3.12645 D18 3.02190 -0.00001 -0.00010 -0.00026 -0.00036 3.02154 D19 -0.11944 -0.00000 -0.00017 -0.00014 -0.00031 -0.11975 D20 1.75504 -0.00000 -0.00010 -0.00010 -0.00020 1.75484 D21 -0.35487 0.00000 -0.00010 -0.00008 -0.00018 -0.35505 D22 -2.44357 -0.00000 -0.00010 -0.00011 -0.00020 -2.44377 D23 -1.23883 -0.00000 0.00007 0.00000 0.00008 -1.23875 D24 2.93445 0.00000 0.00008 0.00003 0.00010 2.93455 D25 0.84575 -0.00000 0.00008 -0.00000 0.00008 0.84583 D26 0.01281 0.00000 -0.00002 -0.00000 -0.00002 0.01279 D27 -3.07380 0.00000 -0.00004 0.00001 -0.00003 -3.07383 D28 -0.01190 -0.00000 0.00001 -0.00001 0.00000 -0.01189 D29 3.14110 -0.00000 0.00002 -0.00000 0.00001 3.14111 D30 1.20707 -0.00000 -0.00000 -0.00000 -0.00001 1.20706 D31 -0.89113 0.00000 -0.00003 0.00003 0.00000 -0.89113 D32 -2.95704 -0.00000 -0.00001 0.00000 -0.00001 -2.95705 D33 -2.99507 0.00000 0.00001 0.00002 0.00003 -2.99504 D34 1.18992 0.00000 -0.00002 0.00005 0.00003 1.18995 D35 -0.87599 -0.00000 -0.00000 0.00003 0.00002 -0.87597 D36 -0.89373 0.00000 0.00001 0.00003 0.00003 -0.89369 D37 -2.99192 0.00000 -0.00002 0.00006 0.00004 -2.99188 D38 1.22535 0.00000 0.00000 0.00003 0.00003 1.22538 D39 -0.08494 -0.00000 -0.00004 -0.00009 -0.00013 -0.08506 D40 -3.12101 -0.00000 -0.00005 -0.00005 -0.00011 -3.12111 D41 1.93265 0.00000 -0.00001 -0.00008 -0.00009 1.93256 D42 -1.10343 0.00000 -0.00002 -0.00005 -0.00006 -1.10349 D43 -2.24572 -0.00000 -0.00003 -0.00014 -0.00017 -2.24590 D44 1.00139 -0.00000 -0.00004 -0.00011 -0.00015 1.00124 D45 0.14527 0.00000 -0.00021 0.00005 -0.00016 0.14511 D46 -3.00536 0.00000 -0.00017 0.00002 -0.00015 -3.00551 D47 -1.89484 -0.00000 -0.00022 0.00003 -0.00020 -1.89504 D48 1.23772 -0.00000 -0.00019 0.00000 -0.00019 1.23753 D49 2.30404 -0.00000 -0.00020 0.00008 -0.00012 2.30391 D50 -0.84659 -0.00000 -0.00017 0.00005 -0.00011 -0.84670 D51 -3.06604 0.00000 -0.00002 0.00006 0.00003 -3.06601 D52 0.01359 -0.00000 -0.00006 -0.00006 -0.00012 0.01347 D53 -0.02620 0.00000 -0.00002 0.00002 0.00001 -0.02619 D54 3.05342 -0.00000 -0.00005 -0.00009 -0.00014 3.05328 D55 0.01761 -0.00000 0.00007 -0.00010 -0.00003 0.01758 D56 3.10884 -0.00000 0.00006 -0.00008 -0.00002 3.10882 D57 -3.01960 0.00000 0.00006 -0.00007 -0.00000 -3.01960 D58 0.07163 -0.00000 0.00005 -0.00005 0.00001 0.07163 D59 3.13621 0.00000 -0.00002 0.00001 -0.00001 3.13620 D60 -0.04807 0.00000 -0.00002 0.00002 0.00001 -0.04807 D61 0.05448 0.00000 0.00001 0.00012 0.00013 0.05461 D62 -3.12980 0.00000 0.00001 0.00014 0.00015 -3.12966 D63 -3.10506 -0.00000 0.00002 -0.00004 -0.00002 -3.10508 D64 0.07872 -0.00000 0.00004 -0.00007 -0.00003 0.07869 D65 0.07983 -0.00000 0.00002 -0.00006 -0.00003 0.07979 D66 -3.01958 -0.00000 0.00004 -0.00009 -0.00004 -3.01962 D67 -0.03504 0.00000 0.00001 0.00004 0.00005 -0.03499 D68 3.06230 0.00000 -0.00001 0.00007 0.00006 3.06236 D69 3.04968 -0.00000 -0.00006 0.00004 -0.00002 3.04966 D70 -0.04039 0.00000 -0.00005 0.00001 -0.00003 -0.04042 D71 0.06200 0.00000 0.00003 0.00001 0.00004 0.06204 D72 3.14111 0.00000 0.00006 -0.00001 0.00004 3.14115 D73 -3.07071 0.00000 -0.00000 0.00003 0.00003 -3.07068 D74 0.00840 0.00000 0.00002 0.00001 0.00004 0.00844 D75 0.00557 -0.00000 0.00000 0.00002 0.00002 0.00559 D76 3.13511 -0.00000 -0.00000 0.00001 0.00001 3.13512 D77 -3.12242 -0.00000 -0.00003 -0.00002 -0.00005 -3.12247 D78 0.00712 -0.00000 -0.00004 -0.00002 -0.00006 0.00706 D79 -3.01344 -0.00000 -0.00014 -0.00001 -0.00016 -3.01359 D80 0.12549 0.00000 -0.00013 -0.00000 -0.00013 0.12536 D81 0.14086 -0.00000 -0.00014 -0.00001 -0.00015 0.14071 D82 -3.00340 0.00000 -0.00013 0.00000 -0.00012 -3.00352 D83 -3.14074 0.00000 0.00002 0.00001 0.00002 -3.14071 D84 0.01122 0.00000 0.00002 0.00001 0.00002 0.01124 D85 0.00353 0.00000 0.00001 -0.00000 0.00000 0.00353 D86 -3.12771 0.00000 0.00000 -0.00000 -0.00000 -3.12771 D87 3.14090 -0.00000 -0.00002 -0.00000 -0.00002 3.14088 D88 0.00105 -0.00000 -0.00002 -0.00002 -0.00004 0.00101 D89 -0.00330 0.00000 -0.00000 0.00001 0.00000 -0.00330 D90 3.14004 -0.00000 -0.00001 -0.00001 -0.00002 3.14002 D91 -0.00142 -0.00000 0.00000 -0.00001 -0.00000 -0.00143 D92 -3.13951 0.00000 -0.00000 0.00000 -0.00000 -3.13951 D93 3.13003 -0.00000 0.00000 -0.00001 -0.00000 3.13003 D94 -0.00805 -0.00000 -0.00000 0.00000 -0.00000 -0.00805 D95 -0.00095 0.00000 -0.00001 0.00001 0.00000 -0.00095 D96 -3.14088 0.00000 -0.00001 0.00001 -0.00001 -3.14088 D97 3.13715 0.00000 -0.00000 0.00001 0.00000 3.13715 D98 -0.00278 0.00000 -0.00001 0.00000 -0.00001 -0.00278 D99 0.00117 -0.00000 0.00001 -0.00001 0.00000 0.00117 D100 3.14144 -0.00000 0.00001 -0.00000 0.00001 3.14144 D101 3.14110 -0.00000 0.00001 -0.00000 0.00001 3.14111 D102 -0.00182 -0.00000 0.00001 0.00000 0.00002 -0.00181 D103 0.00097 0.00000 -0.00000 -0.00000 -0.00001 0.00097 D104 3.14080 0.00000 -0.00000 0.00001 0.00001 3.14081 D105 -3.13929 -0.00000 -0.00000 -0.00001 -0.00001 -3.13929 D106 0.00054 0.00000 -0.00000 0.00001 0.00001 0.00055 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001520 0.000006 NO RMS Displacement 0.000266 0.000004 NO Predicted change in Energy=-1.810957D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180734 5.337694 7.760617 2 9 0 -0.064931 7.397976 1.233501 3 9 0 2.940584 10.139644 4.857110 4 8 0 2.665494 5.910297 5.075251 5 1 0 1.717453 5.731126 5.008840 6 7 0 4.866271 6.190548 1.581953 7 7 0 4.824333 8.209393 2.603253 8 7 0 4.673070 7.215018 3.505999 9 7 0 1.849778 7.718201 8.777631 10 7 0 -0.031352 9.146195 15.999715 11 6 0 4.939522 7.543278 1.469151 12 6 0 4.689579 6.023366 2.879968 13 6 0 4.375236 7.505724 4.883362 14 6 0 2.864891 7.303865 5.167544 15 6 0 2.033147 8.086890 4.104897 16 6 0 1.298580 7.379760 3.149832 17 6 0 0.637611 8.089855 2.156406 18 6 0 0.641935 9.487193 2.121455 19 6 0 1.402644 10.181183 3.048366 20 6 0 2.094983 9.476735 3.997516 21 6 0 2.499126 7.834635 6.495939 22 6 0 2.164198 7.109689 7.622588 23 6 0 1.772762 5.494260 9.386688 24 6 0 1.638337 6.841903 9.764996 25 6 0 1.282509 7.313150 11.110300 26 6 0 1.203338 6.432810 12.198575 27 6 0 0.864496 6.900113 13.459530 28 6 0 0.601207 8.264398 13.645016 29 6 0 0.680205 9.154676 12.563974 30 6 0 1.019381 8.676887 11.308320 31 6 0 0.252362 8.750500 14.943612 32 1 0 5.090029 8.052318 0.526846 33 1 0 4.570705 5.088856 3.407348 34 1 0 1.273473 6.296752 3.124774 35 1 0 0.009865 9.984972 1.385053 36 1 0 2.496285 8.912510 6.617704 37 1 0 1.634341 4.615745 10.003489 38 1 0 1.414523 5.375897 12.074964 39 1 0 0.805769 6.217271 14.300436 40 1 0 0.475030 10.209426 12.714444 41 1 0 1.083076 9.355049 10.464284 42 1 0 4.665025 8.536312 5.075393 43 1 0 4.939397 6.833932 5.534362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203543 0.000000 3 F 5.662725 5.447972 0.000000 4 O 2.788200 4.942414 4.243894 0.000000 5 H 2.818101 4.495384 4.577565 0.967106 0.000000 6 N 6.790830 5.088816 5.479989 4.138247 4.676503 7 N 6.467896 5.141937 3.514862 4.007144 4.645574 8 N 5.276160 5.257982 3.657929 2.862728 3.632649 9 N 2.609724 7.789901 4.735370 4.200182 4.262600 10 N 9.342416 14.869381 11.574844 11.708456 11.641321 11 C 7.215127 5.012105 4.713294 4.565281 5.118107 12 C 5.530388 5.215915 4.889971 2.988139 3.667565 13 C 4.218388 5.748754 2.999408 2.346364 3.198242 14 C 3.325346 4.906058 2.853724 1.410783 1.953281 15 C 4.576479 3.622354 2.367079 2.465564 2.542912 16 C 5.119333 2.351983 3.637022 2.781189 2.519793 17 C 6.431392 1.350561 4.098673 4.169225 3.855651 18 C 7.168431 2.377593 3.632256 5.061017 4.858166 19 C 6.802214 3.632320 2.374560 4.893211 4.872942 20 C 5.594636 4.077530 1.376004 3.769148 3.898063 21 C 2.817002 5.870120 2.862466 2.397730 2.692066 22 C 1.777440 6.772929 4.175077 2.859854 2.988594 23 C 1.683764 8.571798 6.592456 4.422505 4.384600 24 C 2.564054 8.717612 6.054609 4.890465 4.884782 25 C 3.991192 9.968649 7.059793 6.348422 6.318211 26 C 4.674403 11.080293 8.405698 7.290587 7.242165 27 C 6.054027 12.271410 9.423712 8.632466 8.573694 28 C 6.759190 12.459540 9.285286 9.123812 9.069013 29 C 6.316104 11.490032 8.091677 8.399306 8.359223 30 C 5.008507 10.213389 6.888308 7.015330 6.989152 31 C 8.182987 13.780317 10.530612 10.548673 10.486314 32 H 8.255945 5.244152 5.265760 5.581631 6.070459 33 H 4.972407 5.616651 5.501778 2.662047 3.334416 34 H 4.820161 2.565334 4.532997 2.427226 2.016620 35 H 8.182768 2.592510 4.546231 6.105154 5.843193 36 H 3.766315 6.151690 2.191564 3.379508 3.649140 37 H 2.418724 9.356336 7.661916 5.198718 5.118349 38 H 4.382023 11.127215 8.781775 7.130673 7.081529 39 H 6.740431 13.149030 10.445997 9.415777 9.348864 40 H 7.154272 11.832492 8.235383 9.035370 8.998617 41 H 4.965260 9.505546 5.958718 6.588781 6.580054 42 H 4.859351 6.199067 2.364745 3.300618 4.069603 43 H 3.847748 6.622602 3.921945 2.496902 3.445762 6 7 8 9 10 6 N 0.000000 7 N 2.262862 0.000000 8 N 2.188337 1.351522 0.000000 9 N 7.950518 6.871113 6.001189 0.000000 10 N 15.511107 14.280073 13.489032 7.598442 0.000000 11 C 1.359399 1.320290 2.080265 7.936687 15.440733 12 C 1.320611 2.207587 1.346188 6.761610 14.288703 13 C 3.587493 2.428113 1.438869 4.646334 12.069900 14 C 4.254581 3.351863 2.457262 3.772911 11.363025 15 C 4.241220 3.171854 2.843947 4.690842 12.119034 16 C 4.074419 3.663055 3.397231 5.664846 13.038731 17 C 4.671073 4.212197 4.344154 6.741521 13.899662 18 C 5.385531 4.399700 4.830093 6.992346 13.898767 19 C 5.483816 3.974171 4.438834 6.252255 13.071534 20 C 4.930924 3.316546 3.464605 5.099222 12.193578 21 C 5.696811 4.549729 3.748293 2.375148 9.921960 22 C 6.680965 5.786137 4.822016 1.342859 8.896295 23 C 8.424281 7.918271 6.779034 2.307118 7.766826 24 C 8.820772 7.956832 6.965908 1.336973 6.853419 25 C 10.241728 9.258381 8.326520 2.434586 5.384484 26 C 11.233363 10.408557 9.392112 3.711195 4.830692 27 C 12.553666 11.629845 10.661951 4.853888 3.507131 28 C 12.961833 11.821944 10.976381 5.054572 2.592741 29 C 12.120808 10.829742 10.087227 4.215182 3.508662 30 C 10.750937 9.511803 8.738576 2.830729 4.830475 31 C 14.365773 13.171187 12.357967 6.452650 1.162937 32 H 2.151629 2.099222 3.122543 8.870530 16.335079 33 H 2.152476 3.232436 2.130909 6.569386 14.007449 34 H 3.911492 4.066790 3.542005 5.857255 13.250887 35 H 6.166126 5.274069 5.823791 7.948192 14.638771 36 H 6.195539 4.693613 4.159637 2.551397 9.719346 37 H 9.156836 8.823483 7.629382 3.342809 7.697678 38 H 11.076168 10.457955 9.350276 4.067953 5.631108 39 H 13.350963 12.527630 11.509622 5.817570 3.488110 40 H 12.624054 11.187169 10.553932 4.857431 3.489970 41 H 10.159844 8.780965 8.116990 2.472227 5.650361 42 H 4.212747 2.498746 2.051556 4.722445 11.906667 43 H 4.005101 3.239835 2.080965 4.565793 11.814335 11 12 13 14 15 11 C 0.000000 12 C 2.088781 0.000000 13 C 3.460732 2.511928 0.000000 14 C 4.247296 3.194083 1.550048 0.000000 15 C 3.961021 3.579834 2.535575 1.560175 0.000000 16 C 4.013463 3.662172 3.533667 2.555435 1.397058 17 C 4.390616 4.605688 4.663404 3.826945 2.396695 18 C 4.761677 5.381158 5.048949 4.357421 2.798279 19 C 4.686360 5.302805 4.400180 3.861093 2.428961 20 C 4.268758 4.461682 3.141522 2.585167 1.395358 21 C 5.595446 4.599350 2.495671 1.476527 2.449051 22 C 6.764259 5.481796 3.542441 2.560452 3.653251 23 C 8.770076 7.150188 5.576630 4.718961 5.889554 24 C 8.956048 7.575203 5.635746 4.780629 5.808838 25 C 10.313994 9.000558 6.955344 6.149827 7.087864 26 C 11.415461 9.957809 8.045149 7.277011 8.302541 27 C 12.680248 11.283931 9.286697 8.539417 9.501755 28 C 12.945759 11.731295 9.570030 8.826914 9.648618 29 C 11.993060 10.938929 8.681250 7.931301 8.632879 30 C 10.651846 9.568106 7.342579 6.557456 7.298296 31 C 14.317400 13.139926 10.943317 10.222014 11.004059 32 H 1.081533 3.132760 4.448474 5.200721 4.706184 33 H 3.149098 1.079616 2.838675 3.303688 3.989233 34 H 4.211274 3.435760 3.764993 2.778451 2.177691 35 H 5.501861 6.311008 6.118930 5.444883 3.885092 36 H 5.861041 5.208490 2.918466 2.196946 2.685209 37 H 9.608829 7.877844 6.486924 5.668033 6.855748 38 H 11.384482 9.782288 8.063568 7.316630 8.441218 39 H 13.545778 12.064356 10.152955 9.424988 10.437958 40 H 12.389377 11.489232 9.156826 8.432640 9.003177 41 H 9.953246 9.034867 6.738324 5.952955 6.553828 42 H 3.750527 3.336974 1.087642 2.183552 2.840884 43 H 4.126635 2.786618 1.092421 2.158465 3.472688 16 17 18 19 20 16 C 0.000000 17 C 1.388529 0.000000 18 C 2.435163 1.397782 0.000000 19 C 2.805191 2.398858 1.385447 0.000000 20 C 2.397944 2.727098 2.372987 1.369842 0.000000 21 C 3.583943 4.728839 5.031523 4.312113 3.016942 22 C 4.563746 5.759370 6.183225 5.562152 4.329993 23 C 6.532865 7.765479 8.366953 7.891676 6.708734 24 C 6.645684 7.774927 8.149485 7.504629 6.357255 25 C 7.960763 9.010627 9.270175 8.557735 7.478831 26 C 9.098655 10.193675 10.544799 9.890214 8.793058 27 C 10.329974 11.367831 11.631616 10.929198 9.883460 28 C 10.555463 11.489994 11.588328 10.798396 9.837448 29 C 9.599936 10.461985 10.447882 9.598043 8.688470 30 C 8.265676 9.178665 9.230252 8.404560 7.432666 31 C 11.919175 12.810055 12.849210 12.036066 11.123834 32 H 4.659128 4.741403 4.938338 4.948427 4.800501 33 H 4.002668 5.102948 6.036069 6.008100 5.072571 34 H 1.083589 2.134778 3.403588 3.887329 3.398360 35 H 3.400348 2.140215 1.090681 2.178289 3.380975 36 H 3.976173 4.902511 4.897462 3.942811 2.710125 37 H 7.397643 8.639423 9.318924 8.910753 7.740357 38 H 9.148054 10.312466 10.796851 10.225966 9.084331 39 H 11.221863 12.288707 12.611377 11.944787 10.882846 40 H 10.008349 10.769921 10.618894 9.710527 8.896399 41 H 7.579539 8.415462 8.355529 7.468631 6.546590 42 H 4.047017 4.993984 5.080864 4.178225 2.941314 43 H 4.386281 5.611889 6.095565 5.467439 4.175763 21 22 23 24 25 21 C 0.000000 22 C 1.380964 0.000000 23 C 3.789643 2.423816 0.000000 24 C 3.523239 2.222196 1.406175 0.000000 25 C 4.800462 3.603181 2.553340 1.469194 0.000000 26 C 6.013671 4.724519 3.018580 2.505771 1.402002 27 C 7.213665 5.983565 4.403341 3.775156 2.421614 28 C 7.409190 6.328186 5.213402 4.260714 2.791743 29 C 6.470860 5.549910 4.968649 3.755158 2.422221 30 C 5.104708 4.165493 3.793332 2.476312 1.402935 31 C 8.789194 7.742401 6.617712 5.690495 4.221546 32 H 6.510778 7.732954 9.800241 9.935930 11.271782 33 H 4.622784 5.257688 6.614026 7.217454 8.665748 34 H 3.902827 4.656671 6.332839 6.672545 8.049955 35 H 6.077954 7.198281 9.343472 9.096937 10.165564 36 H 1.084735 2.090510 4.458160 3.863798 4.920836 37 H 4.838596 3.488438 1.082309 2.238900 2.936803 38 H 6.192518 4.836497 2.714622 2.745035 2.168168 39 H 8.148221 6.872802 5.059915 4.653338 3.406640 40 H 6.957471 6.195858 5.915307 4.625229 3.407890 41 H 4.479355 3.779643 4.067256 2.667063 2.150922 42 H 2.683546 3.844162 6.017186 5.833030 7.025499 43 H 2.807304 3.484029 5.163595 5.366128 6.685325 26 27 28 29 30 26 C 0.000000 27 C 1.386793 0.000000 28 C 2.410284 1.401784 0.000000 29 C 2.795665 2.432908 1.402672 0.000000 30 C 2.421214 2.794391 2.409391 1.385637 0.000000 31 C 3.716352 2.449722 1.429804 2.451344 3.716058 32 H 12.407998 13.654194 13.866538 12.866786 11.541249 33 H 9.509523 10.865680 11.430259 10.747589 9.376098 34 H 9.075091 10.360429 10.723761 9.880191 8.526431 35 H 11.444409 12.491588 12.394223 11.229738 10.059893 36 H 6.242335 7.315946 7.307153 6.222131 4.923275 37 H 2.881994 4.213695 5.257448 5.297958 4.309714 38 H 1.084870 2.131382 3.386737 3.880403 3.411806 39 H 2.149963 1.084825 2.159201 3.414589 3.879188 40 H 3.880643 3.414439 2.159866 1.085005 2.149926 41 H 3.400252 3.878917 3.396877 2.147359 1.084600 42 H 8.194371 9.349595 9.488255 8.505293 7.222178 43 H 7.650541 8.911649 9.308535 8.540609 7.218143 31 32 33 34 35 31 C 0.000000 32 H 15.222799 0.000000 33 H 12.850723 4.165225 0.000000 34 H 12.113978 4.939366 3.522868 0.000000 35 H 13.616800 5.502703 6.990200 4.269228 0.000000 36 H 8.624510 6.675776 5.406471 4.531889 5.891783 37 H 6.588693 10.656386 7.235685 7.090326 10.283237 38 H 4.579050 12.410947 9.228837 8.998542 11.725649 39 H 2.671550 14.540773 11.580476 11.185727 13.477246 40 H 2.673432 13.209423 11.384938 10.387892 11.341158 41 H 4.595644 10.793769 8.953452 7.953479 9.164116 42 H 10.811994 4.593926 3.830955 4.508122 6.114552 43 H 10.685294 5.155809 2.775863 4.419692 7.172595 36 37 38 39 40 36 H 0.000000 37 H 5.537930 0.000000 38 H 6.592384 2.217467 0.000000 39 H 8.315439 4.659955 2.455854 0.000000 40 H 6.552686 6.323176 4.965339 4.308371 0.000000 41 H 4.121793 4.793458 4.305555 4.963730 2.482519 42 H 2.687690 6.988706 8.339543 10.265146 8.871892 43 H 3.385692 5.984718 7.571663 9.711396 9.103741 41 42 43 41 H 0.000000 42 H 6.522333 0.000000 43 H 6.747694 1.784385 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400704 0.0577807 0.0549534 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1567274883 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1119625512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.000225 -0.000135 0.000071 Rot= 1.000000 0.000002 0.000000 -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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3373 2685. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3232 1124. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.59122607 A.U. after 7 cycles NFock= 7 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 -0.000002257 0.000000544 -0.000007283 2 9 -0.000002441 0.000001653 -0.000000151 3 9 0.000004362 0.000006703 0.000002934 4 8 0.000001551 0.000006477 -0.000001852 5 1 -0.000000304 -0.000000695 0.000001072 6 7 -0.000002262 0.000001872 0.000007779 7 7 -0.000004969 -0.000001316 0.000000218 8 7 0.000000759 0.000002971 0.000007901 9 7 -0.000002843 -0.000001653 0.000006129 10 7 -0.000002839 -0.000001341 -0.000000260 11 6 0.000004741 -0.000001938 -0.000003932 12 6 -0.000001447 -0.000002703 -0.000008199 13 6 0.000007550 0.000002116 -0.000004796 14 6 0.000004362 -0.000016545 0.000000399 15 6 -0.000003082 0.000017661 -0.000004891 16 6 -0.000004640 -0.000006579 -0.000001408 17 6 0.000004446 -0.000001338 0.000005394 18 6 -0.000000861 0.000004601 -0.000001762 19 6 0.000002719 0.000001427 -0.000001079 20 6 -0.000008400 -0.000010784 -0.000001414 21 6 -0.000000724 0.000007513 0.000007217 22 6 0.000001221 -0.000004969 -0.000001387 23 6 0.000001033 -0.000001613 0.000010384 24 6 0.000001018 0.000003763 -0.000013344 25 6 -0.000000389 -0.000004189 0.000001833 26 6 -0.000000895 0.000001282 0.000004132 27 6 0.000001206 -0.000005109 -0.000004043 28 6 -0.000004131 0.000002480 0.000003501 29 6 0.000001437 -0.000002681 -0.000003548 30 6 -0.000001163 0.000005218 0.000003765 31 6 0.000007230 -0.000000502 -0.000001086 32 1 0.000000010 0.000000987 0.000000782 33 1 -0.000000250 -0.000000380 -0.000001563 34 1 0.000001966 0.000001807 -0.000001225 35 1 0.000002310 0.000001135 0.000000392 36 1 0.000000749 -0.000001790 -0.000000275 37 1 -0.000000286 0.000000830 -0.000001158 38 1 -0.000000506 -0.000000583 -0.000000215 39 1 -0.000000469 -0.000000598 0.000000043 40 1 0.000000133 0.000000012 0.000000500 41 1 0.000000549 -0.000001106 0.000000214 42 1 -0.000001958 -0.000001240 0.000000788 43 1 -0.000002233 -0.000001400 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017661 RMS 0.000004241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010677 RMS 0.000001954 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= -1.83D-08 DEPred=-1.81D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.06D-03 DXMaxT set to 3.84D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00310 0.00534 0.00682 0.01121 Eigenvalues --- 0.01304 0.01448 0.01563 0.01586 0.01794 Eigenvalues --- 0.01823 0.01850 0.01995 0.02019 0.02062 Eigenvalues --- 0.02067 0.02121 0.02125 0.02128 0.02165 Eigenvalues --- 0.02166 0.02183 0.02195 0.02200 0.02238 Eigenvalues --- 0.02255 0.02304 0.02401 0.02446 0.02490 Eigenvalues --- 0.02541 0.03409 0.04461 0.05014 0.05479 Eigenvalues --- 0.05569 0.06350 0.06467 0.07126 0.07293 Eigenvalues --- 0.07987 0.08447 0.09246 0.11972 0.12814 Eigenvalues --- 0.15463 0.15797 0.15856 0.15932 0.15983 Eigenvalues --- 0.16001 0.16005 0.16009 0.16033 0.16078 Eigenvalues --- 0.16147 0.16606 0.19505 0.21397 0.22045 Eigenvalues --- 0.22964 0.23134 0.23227 0.23714 0.23886 Eigenvalues --- 0.24034 0.24307 0.24678 0.24917 0.25009 Eigenvalues --- 0.25140 0.25242 0.25649 0.25901 0.26200 Eigenvalues --- 0.27324 0.29259 0.32885 0.34000 0.34254 Eigenvalues --- 0.34436 0.34911 0.35041 0.35261 0.35294 Eigenvalues --- 0.35312 0.35384 0.35418 0.35580 0.35736 Eigenvalues --- 0.35914 0.36067 0.36396 0.38689 0.40518 Eigenvalues --- 0.40731 0.41119 0.41533 0.41647 0.42346 Eigenvalues --- 0.43556 0.44140 0.44627 0.45371 0.45851 Eigenvalues --- 0.46437 0.46545 0.46816 0.47555 0.48664 Eigenvalues --- 0.48821 0.51425 0.51707 0.52269 0.53634 Eigenvalues --- 0.54013 0.54569 0.55782 0.56377 0.57778 Eigenvalues --- 0.59982 0.66574 1.26436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.95871812D-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: 0.90918 0.12506 -0.03424 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010085 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 3.35888 -0.00000 0.00001 -0.00001 -0.00001 3.35887 R2 3.18185 0.00001 -0.00000 0.00002 0.00002 3.18187 R3 2.55219 0.00000 -0.00000 0.00000 0.00000 2.55219 R4 2.60027 0.00001 0.00000 0.00001 0.00001 2.60028 R5 1.82757 0.00000 -0.00000 0.00001 0.00000 1.82757 R6 2.66599 -0.00001 0.00001 -0.00003 -0.00002 2.66597 R7 2.56889 -0.00000 0.00000 -0.00001 -0.00001 2.56889 R8 2.49559 -0.00001 0.00000 -0.00001 -0.00001 2.49558 R9 2.55401 -0.00000 0.00000 -0.00000 -0.00000 2.55401 R10 2.49499 0.00000 -0.00000 0.00000 0.00000 2.49499 R11 2.54393 0.00000 -0.00000 0.00001 0.00001 2.54394 R12 2.71907 -0.00000 0.00000 -0.00001 -0.00001 2.71906 R13 2.53764 0.00000 -0.00000 0.00000 0.00000 2.53764 R14 2.52651 -0.00001 0.00000 -0.00001 -0.00001 2.52650 R15 2.19763 0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92917 0.00000 -0.00000 0.00001 0.00001 2.92917 R19 2.05535 -0.00000 -0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 -0.00000 -0.00000 -0.00000 2.06438 R21 2.94830 0.00001 -0.00000 0.00005 0.00005 2.94835 R22 2.79023 0.00001 0.00000 0.00001 0.00001 2.79025 R23 2.64006 0.00000 -0.00000 0.00001 0.00001 2.64007 R24 2.63684 -0.00000 0.00000 -0.00002 -0.00002 2.63683 R25 2.62394 -0.00000 -0.00000 -0.00000 -0.00000 2.62393 R26 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64143 0.00000 0.00000 0.00000 0.00000 2.64143 R28 2.61812 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R29 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R30 2.58863 -0.00000 -0.00000 0.00001 0.00001 2.58863 R31 2.60964 0.00000 -0.00000 0.00000 0.00000 2.60965 R32 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R33 2.65728 -0.00000 -0.00000 -0.00000 -0.00000 2.65728 R34 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R35 2.77637 0.00000 -0.00000 0.00001 0.00001 2.77638 R36 2.64940 0.00000 -0.00000 0.00000 0.00000 2.64940 R37 2.65116 0.00000 -0.00000 0.00001 0.00001 2.65117 R38 2.62066 -0.00000 0.00000 -0.00001 -0.00001 2.62065 R39 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R40 2.64899 0.00000 -0.00000 0.00001 0.00001 2.64899 R41 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R42 2.65067 0.00000 0.00000 -0.00000 0.00000 2.65067 R43 2.70194 -0.00000 -0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 -0.00000 0.00000 -0.00001 -0.00001 2.61847 R45 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 -0.00000 -0.00000 0.00000 0.00000 1.55084 A2 1.90292 0.00000 -0.00000 0.00001 0.00001 1.90293 A3 1.78722 0.00000 0.00000 0.00001 0.00001 1.78723 A4 1.78474 0.00000 0.00000 0.00000 0.00001 1.78475 A5 1.91696 -0.00000 -0.00000 -0.00001 -0.00001 1.91695 A6 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A7 2.24791 0.00000 0.00000 0.00001 0.00001 2.24792 A8 1.95545 -0.00000 0.00000 -0.00000 -0.00000 1.95545 A9 2.01094 -0.00000 -0.00000 -0.00000 -0.00001 2.01093 A10 2.15095 0.00000 0.00000 0.00001 0.00001 2.15096 A11 2.12126 -0.00000 0.00000 -0.00000 -0.00000 2.12126 A12 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A13 2.21986 -0.00000 0.00000 -0.00001 -0.00001 2.21985 A14 2.13852 0.00000 -0.00000 0.00001 0.00001 2.13853 A15 1.92931 -0.00000 -0.00000 0.00001 0.00000 1.92931 A16 1.88105 0.00000 -0.00000 0.00002 0.00002 1.88107 A17 1.91698 0.00000 0.00000 -0.00001 -0.00000 1.91697 A18 1.92905 -0.00000 0.00000 -0.00002 -0.00001 1.92904 A19 1.89006 -0.00000 -0.00000 -0.00002 -0.00002 1.89004 A20 1.91759 0.00000 -0.00000 0.00002 0.00001 1.91761 A21 1.82798 -0.00000 -0.00000 0.00000 -0.00000 1.82798 A22 1.95611 0.00000 0.00000 -0.00000 0.00000 1.95611 A23 1.95944 0.00000 -0.00000 0.00002 0.00002 1.95946 A24 1.90628 0.00000 0.00000 -0.00001 -0.00001 1.90627 A25 1.93853 0.00000 0.00000 -0.00001 -0.00000 1.93853 A26 1.87580 -0.00000 -0.00001 -0.00000 -0.00001 1.87579 A27 2.08506 -0.00001 0.00001 -0.00003 -0.00003 2.08504 A28 2.12785 0.00001 -0.00000 0.00002 0.00001 2.12787 A29 2.06559 0.00000 -0.00000 0.00002 0.00001 2.06560 A30 2.07207 -0.00000 0.00000 -0.00002 -0.00002 2.07205 A31 2.13398 0.00000 -0.00000 0.00000 0.00000 2.13398 A32 2.07551 0.00000 -0.00000 0.00001 0.00001 2.07552 A33 2.06524 0.00000 -0.00000 0.00000 0.00000 2.06524 A34 2.09053 -0.00000 0.00000 -0.00002 -0.00002 2.09051 A35 2.12663 0.00000 -0.00000 0.00002 0.00001 2.12665 A36 2.07799 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A37 2.06160 0.00000 -0.00000 0.00001 0.00001 2.06161 A38 2.14278 -0.00000 0.00000 -0.00001 -0.00000 2.14277 A39 2.07542 -0.00000 -0.00000 0.00000 -0.00000 2.07542 A40 2.04769 0.00000 -0.00000 0.00001 0.00001 2.04770 A41 2.08943 -0.00001 0.00000 -0.00002 -0.00002 2.08942 A42 2.14498 0.00000 0.00000 -0.00000 0.00000 2.14498 A43 2.22102 -0.00000 0.00000 -0.00001 -0.00001 2.22101 A44 2.04748 0.00000 -0.00000 0.00000 -0.00000 2.04748 A45 2.01465 0.00000 0.00000 0.00001 0.00001 2.01465 A46 1.96832 0.00000 -0.00000 0.00000 0.00000 1.96833 A47 2.19499 0.00000 -0.00000 0.00000 0.00000 2.19500 A48 2.11840 -0.00000 0.00000 -0.00001 -0.00001 2.11839 A49 1.95206 -0.00000 0.00000 -0.00001 -0.00001 1.95205 A50 2.10120 0.00000 0.00000 0.00000 0.00001 2.10120 A51 2.22985 0.00000 -0.00000 0.00001 0.00001 2.22986 A52 1.99802 0.00000 -0.00000 0.00001 0.00001 1.99804 A53 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A54 2.18573 -0.00000 -0.00000 -0.00001 -0.00001 2.18571 A55 2.12122 0.00000 -0.00000 0.00000 0.00000 2.12122 A56 2.07883 -0.00000 -0.00000 -0.00000 -0.00000 2.07883 A57 2.08314 -0.00000 0.00000 -0.00000 -0.00000 2.08314 A58 2.10366 0.00000 -0.00000 0.00000 0.00000 2.10367 A59 2.10866 -0.00000 -0.00000 -0.00000 -0.00000 2.10865 A60 2.07082 -0.00000 0.00000 -0.00000 0.00000 2.07082 A61 2.08766 0.00000 -0.00000 0.00000 0.00000 2.08766 A62 2.10127 0.00000 -0.00000 0.00000 0.00000 2.10127 A63 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A64 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A65 2.09080 0.00000 -0.00000 0.00000 0.00000 2.09081 A66 2.09201 0.00000 -0.00000 0.00000 0.00000 2.09201 A67 2.08672 0.00000 -0.00000 0.00000 0.00000 2.08672 A68 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A69 2.10268 -0.00000 0.00000 -0.00000 0.00000 2.10268 A70 2.10482 -0.00000 -0.00000 -0.00000 -0.00000 2.10481 A71 2.07938 -0.00000 0.00000 -0.00001 -0.00000 2.07937 A72 2.09899 0.00000 -0.00000 0.00001 0.00001 2.09899 A73 3.14188 -0.00000 -0.00000 -0.00000 -0.00000 3.14188 A74 3.14164 -0.00001 0.00001 -0.00008 -0.00007 3.14157 D1 -0.00813 -0.00000 -0.00000 -0.00003 -0.00003 -0.00816 D2 3.07562 -0.00000 -0.00000 -0.00006 -0.00006 3.07556 D3 0.00144 0.00000 0.00000 0.00003 0.00004 0.00147 D4 3.13063 0.00000 -0.00001 0.00001 0.00001 3.13064 D5 -2.88265 -0.00000 -0.00000 -0.00014 -0.00014 -2.88279 D6 -0.81800 -0.00000 0.00000 -0.00015 -0.00015 -0.81814 D7 1.29527 -0.00000 -0.00000 -0.00014 -0.00014 1.29512 D8 0.00336 -0.00000 0.00001 -0.00002 -0.00001 0.00335 D9 3.13561 0.00000 0.00001 0.00000 0.00001 3.13562 D10 -0.01072 0.00000 -0.00002 0.00001 -0.00001 -0.01073 D11 3.13054 0.00000 -0.00000 0.00001 0.00001 3.13055 D12 -0.01165 -0.00000 -0.00001 -0.00002 -0.00003 -0.01168 D13 -3.03076 -0.00000 -0.00002 -0.00002 -0.00004 -3.03079 D14 0.00512 0.00000 0.00000 0.00002 0.00003 0.00514 D15 -3.12730 0.00000 0.00001 0.00000 0.00001 -3.12730 D16 0.01484 0.00000 0.00002 0.00001 0.00003 0.01486 D17 -3.12645 0.00000 0.00001 0.00000 0.00001 -3.12644 D18 3.02154 0.00000 0.00003 0.00001 0.00003 3.02157 D19 -0.11975 0.00000 0.00001 0.00000 0.00001 -0.11973 D20 1.75484 0.00000 0.00001 -0.00001 -0.00000 1.75484 D21 -0.35505 0.00000 0.00001 -0.00000 0.00001 -0.35504 D22 -2.44377 -0.00000 0.00001 -0.00003 -0.00002 -2.44379 D23 -1.23875 0.00000 0.00000 -0.00001 -0.00001 -1.23875 D24 2.93455 0.00000 0.00000 -0.00000 -0.00000 2.93455 D25 0.84583 -0.00000 0.00000 -0.00003 -0.00003 0.84580 D26 0.01279 0.00000 0.00000 0.00002 0.00002 0.01281 D27 -3.07383 0.00000 0.00000 0.00004 0.00005 -3.07378 D28 -0.01189 0.00000 -0.00000 0.00001 0.00001 -0.01189 D29 3.14111 -0.00000 0.00000 -0.00001 -0.00000 3.14111 D30 1.20706 -0.00000 -0.00000 -0.00001 -0.00002 1.20705 D31 -0.89113 -0.00000 -0.00000 -0.00001 -0.00001 -0.89114 D32 -2.95705 -0.00000 -0.00000 0.00001 0.00001 -2.95704 D33 -2.99504 0.00000 -0.00000 0.00000 -0.00000 -2.99505 D34 1.18995 0.00000 -0.00001 0.00001 0.00000 1.18995 D35 -0.87597 0.00000 -0.00000 0.00002 0.00002 -0.87595 D36 -0.89369 0.00000 -0.00000 0.00000 -0.00000 -0.89370 D37 -2.99188 0.00000 -0.00001 0.00001 0.00000 -2.99188 D38 1.22538 0.00000 -0.00000 0.00002 0.00002 1.22540 D39 -0.08506 0.00000 0.00001 -0.00001 -0.00000 -0.08507 D40 -3.12111 0.00000 0.00000 0.00002 0.00002 -3.12109 D41 1.93256 -0.00000 0.00000 -0.00001 -0.00001 1.93255 D42 -1.10349 -0.00000 0.00000 0.00001 0.00002 -1.10348 D43 -2.24590 0.00000 0.00001 -0.00003 -0.00002 -2.24592 D44 1.00124 0.00000 0.00001 -0.00001 0.00000 1.00124 D45 0.14511 -0.00000 0.00000 -0.00000 0.00000 0.14511 D46 -3.00551 -0.00000 0.00000 0.00001 0.00001 -3.00550 D47 -1.89504 0.00000 0.00000 -0.00001 -0.00001 -1.89504 D48 1.23753 0.00000 0.00001 -0.00001 0.00000 1.23753 D49 2.30391 -0.00000 0.00000 0.00001 0.00001 2.30392 D50 -0.84670 -0.00000 0.00000 0.00001 0.00002 -0.84669 D51 -3.06601 0.00000 -0.00000 0.00006 0.00005 -3.06595 D52 0.01347 -0.00000 0.00001 -0.00001 -0.00000 0.01346 D53 -0.02619 0.00000 -0.00000 0.00003 0.00003 -0.02616 D54 3.05328 -0.00000 0.00001 -0.00003 -0.00003 3.05325 D55 0.01758 -0.00000 0.00001 -0.00004 -0.00003 0.01755 D56 3.10882 -0.00000 0.00000 -0.00011 -0.00011 3.10871 D57 -3.01960 0.00000 0.00001 -0.00001 -0.00000 -3.01961 D58 0.07163 -0.00000 0.00000 -0.00009 -0.00009 0.07155 D59 3.13620 0.00000 -0.00000 0.00003 0.00003 3.13623 D60 -0.04807 0.00000 -0.00000 0.00004 0.00004 -0.04803 D61 0.05461 0.00000 -0.00001 0.00009 0.00008 0.05470 D62 -3.12966 0.00000 -0.00001 0.00010 0.00009 -3.12957 D63 -3.10508 -0.00000 0.00000 -0.00005 -0.00005 -3.10512 D64 0.07869 -0.00000 0.00000 -0.00006 -0.00005 0.07864 D65 0.07979 -0.00000 0.00000 -0.00006 -0.00005 0.07974 D66 -3.01962 -0.00000 0.00001 -0.00007 -0.00006 -3.01968 D67 -0.03499 -0.00000 -0.00000 0.00000 -0.00000 -0.03499 D68 3.06236 0.00000 -0.00001 0.00001 0.00001 3.06237 D69 3.04966 -0.00000 -0.00000 -0.00001 -0.00001 3.04965 D70 -0.04042 0.00000 0.00000 0.00007 0.00007 -0.04035 D71 0.06204 -0.00000 -0.00000 0.00005 0.00005 0.06208 D72 3.14115 0.00000 -0.00000 0.00002 0.00002 3.14117 D73 -3.07068 -0.00000 -0.00000 0.00004 0.00004 -3.07064 D74 0.00844 0.00000 -0.00000 0.00001 0.00001 0.00845 D75 0.00559 -0.00000 -0.00000 -0.00003 -0.00003 0.00556 D76 3.13512 -0.00000 -0.00001 -0.00002 -0.00002 3.13510 D77 -3.12247 -0.00000 0.00001 -0.00001 -0.00000 -3.12247 D78 0.00706 0.00000 0.00001 0.00000 0.00001 0.00707 D79 -3.01359 0.00000 0.00007 0.00003 0.00010 -3.01349 D80 0.12536 0.00000 0.00007 0.00003 0.00010 0.12545 D81 0.14071 -0.00000 0.00007 0.00002 0.00009 0.14080 D82 -3.00352 -0.00000 0.00007 0.00002 0.00009 -3.00344 D83 -3.14071 -0.00000 0.00000 -0.00001 -0.00001 -3.14072 D84 0.01124 -0.00000 0.00001 -0.00001 -0.00000 0.01124 D85 0.00353 -0.00000 0.00000 -0.00000 -0.00000 0.00353 D86 -3.12771 -0.00000 0.00001 -0.00000 0.00000 -3.12770 D87 3.14088 0.00000 -0.00000 0.00001 0.00001 3.14088 D88 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D89 -0.00330 0.00000 -0.00000 0.00000 0.00000 -0.00330 D90 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D91 -0.00143 -0.00000 0.00000 -0.00000 0.00000 -0.00143 D92 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.13003 -0.00000 -0.00000 -0.00000 -0.00001 3.13003 D94 -0.00805 0.00000 -0.00000 0.00000 -0.00000 -0.00805 D95 -0.00095 0.00000 -0.00000 0.00001 0.00000 -0.00094 D96 -3.14088 0.00000 -0.00000 0.00001 0.00001 -3.14088 D97 3.13715 0.00000 -0.00000 0.00000 0.00000 3.13715 D98 -0.00278 0.00000 -0.00000 0.00001 0.00000 -0.00278 D99 0.00117 -0.00000 0.00000 -0.00001 -0.00000 0.00117 D100 3.14144 -0.00000 0.00000 -0.00001 -0.00001 3.14144 D101 3.14111 -0.00000 0.00000 -0.00001 -0.00001 3.14110 D102 -0.00181 -0.00000 -0.00000 -0.00001 -0.00001 -0.00182 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14081 0.00000 -0.00000 0.00001 0.00000 3.14082 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00055 0.00000 -0.00000 0.00001 0.00001 0.00056 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000536 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-2.601937D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180711 5.337687 7.760627 2 9 0 -0.064932 7.398055 1.233471 3 9 0 2.940587 10.139670 4.857123 4 8 0 2.665427 5.910301 5.075223 5 1 0 1.717374 5.731135 5.008939 6 7 0 4.866266 6.190533 1.581946 7 7 0 4.824315 8.209361 2.603263 8 7 0 4.673033 7.214982 3.506000 9 7 0 1.849732 7.718191 8.777636 10 7 0 -0.031372 9.146179 15.999730 11 6 0 4.939543 7.543259 1.469156 12 6 0 4.689531 6.023335 2.879949 13 6 0 4.375203 7.505682 4.883360 14 6 0 2.864852 7.303850 5.167546 15 6 0 2.033116 8.086929 4.104897 16 6 0 1.298548 7.379799 3.149826 17 6 0 0.637645 8.089910 2.156370 18 6 0 0.642062 9.487247 2.121360 19 6 0 1.402757 10.181222 3.048291 20 6 0 2.094988 9.476765 3.997517 21 6 0 2.499101 7.834628 6.495950 22 6 0 2.164157 7.109677 7.622593 23 6 0 1.772794 5.494254 9.386722 24 6 0 1.638329 6.841898 9.765005 25 6 0 1.282505 7.313144 11.110316 26 6 0 1.203488 6.432830 12.198623 27 6 0 0.864657 6.900131 13.459578 28 6 0 0.601220 8.264394 13.645037 29 6 0 0.680059 9.154645 12.563961 30 6 0 1.019227 8.676859 11.308307 31 6 0 0.252394 8.750497 14.943636 32 1 0 5.090080 8.052313 0.526863 33 1 0 4.570636 5.088814 3.407303 34 1 0 1.273440 6.296793 3.124765 35 1 0 0.010082 9.985043 1.384894 36 1 0 2.496282 8.912501 6.617717 37 1 0 1.634407 4.615744 10.003534 38 1 0 1.414794 5.375937 12.075034 39 1 0 0.806052 6.217310 14.300511 40 1 0 0.474766 10.209376 12.714410 41 1 0 1.082804 9.354999 10.464244 42 1 0 4.665001 8.536262 5.075415 43 1 0 4.939338 6.833860 5.534351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203596 0.000000 3 F 5.662754 5.447976 0.000000 4 O 2.788231 4.942401 4.243918 0.000000 5 H 2.818026 4.495486 4.577606 0.967108 0.000000 6 N 6.790850 5.088837 5.480028 4.138261 4.676627 7 N 6.467887 5.141915 3.514884 4.007127 4.645639 8 N 5.276150 5.257966 3.657964 2.862715 3.632705 9 N 2.609723 7.789919 4.735392 4.200200 4.262510 10 N 9.342416 14.869413 11.574854 11.708479 11.641226 11 C 7.215145 5.012125 4.713332 4.565290 5.118225 12 C 5.530399 5.215904 4.890014 2.988144 3.667655 13 C 4.218373 5.748745 2.999451 2.346356 3.198256 14 C 3.325344 4.906063 2.853765 1.410770 1.953277 15 C 4.576514 3.622353 2.367085 2.465575 2.542981 16 C 5.119367 2.351984 3.637037 2.781175 2.519882 17 C 6.431444 1.350563 4.098673 4.169208 3.855746 18 C 7.168516 2.377585 3.632254 5.061013 4.858270 19 C 6.802290 3.632313 2.374557 4.893215 4.873028 20 C 5.594668 4.077528 1.376010 3.769153 3.898116 21 C 2.817001 5.870140 2.862496 2.397741 2.692022 22 C 1.777436 6.772952 4.175108 2.859872 2.988508 23 C 1.683774 8.571884 6.592488 4.422546 4.384538 24 C 2.564051 8.717653 6.054624 4.890486 4.884691 25 C 3.991193 9.968693 7.059809 6.348447 6.318122 26 C 4.674410 11.080393 8.405701 7.290619 7.242101 27 C 6.054030 12.271502 9.423712 8.632493 8.573622 28 C 6.759193 12.459586 9.285297 9.123838 9.068925 29 C 6.316102 11.490023 8.091701 8.399324 8.359116 30 C 5.008508 10.213376 6.888339 7.015351 6.989044 31 C 8.182988 13.780363 10.530618 10.548697 10.486225 32 H 8.255965 5.244187 5.265788 5.581643 6.070585 33 H 4.972435 5.616639 5.501835 2.662071 3.334503 34 H 4.820191 2.565348 4.533006 2.427198 2.016719 35 H 8.182880 2.592501 4.546223 6.105154 5.843311 36 H 3.766314 6.151704 2.191585 3.379511 3.649103 37 H 2.418736 9.356442 7.661946 5.198762 5.118297 38 H 4.382032 11.127355 8.781767 7.130707 7.081485 39 H 6.740438 13.149155 10.445990 9.415809 9.348807 40 H 7.154270 11.832445 8.235417 9.035387 8.998501 41 H 4.965254 9.505477 5.958765 6.588792 6.579927 42 H 4.859315 6.199057 2.364777 3.300601 4.069602 43 H 3.847709 6.622583 3.921993 2.496884 3.445738 6 7 8 9 10 6 N 0.000000 7 N 2.262856 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950545 6.871119 6.001199 0.000000 10 N 15.511131 14.280079 13.489042 7.598444 0.000000 11 C 1.359397 1.320291 2.080271 7.936713 15.440756 12 C 1.320606 2.207585 1.346193 6.761635 14.288728 13 C 3.587491 2.428108 1.438864 4.646348 12.069914 14 C 4.254605 3.351865 2.457266 3.772916 11.363032 15 C 4.241266 3.171859 2.843964 4.690851 12.119041 16 C 4.074459 3.663051 3.397230 5.664852 13.038743 17 C 4.671063 4.212148 4.344117 6.741549 13.899708 18 C 5.385461 4.399598 4.830025 6.992427 13.898885 19 C 5.483764 3.974084 4.438781 6.252335 13.071641 20 C 4.930952 3.316547 3.464616 5.099242 12.193597 21 C 5.696837 4.549732 3.748299 2.375147 9.921960 22 C 6.680990 5.786141 4.822021 1.342861 8.896297 23 C 8.424304 7.918264 6.779026 2.307120 7.766817 24 C 8.820788 7.956822 6.965900 1.336966 6.853423 25 C 10.241749 9.258378 8.326520 2.434585 5.384484 26 C 11.233365 10.408525 9.392082 3.711192 4.830689 27 C 12.553667 11.629814 10.661922 4.853884 3.507131 28 C 12.961855 11.821943 10.976384 5.054574 2.592739 29 C 12.120847 10.829771 10.087259 4.215186 3.508662 30 C 10.750982 9.511837 8.738614 2.830738 4.830473 31 C 14.365792 13.171184 12.357968 6.452651 1.162937 32 H 2.151632 2.099221 3.122548 8.870554 16.335098 33 H 2.152466 3.232438 2.130920 6.569430 14.007494 34 H 3.911519 4.066767 3.541983 5.857254 13.250896 35 H 6.166009 5.273928 5.823696 7.948305 14.638949 36 H 6.195556 4.693611 4.159639 2.551401 9.719352 37 H 9.156856 8.823470 7.629367 3.342809 7.697664 38 H 11.076151 10.457896 9.350217 4.067943 5.631106 39 H 13.350952 12.527582 11.509577 5.817565 3.488109 40 H 12.624109 11.187222 10.553988 4.857441 3.489970 41 H 10.159904 8.781026 8.117055 2.472240 5.650362 42 H 4.212752 2.498756 2.051562 4.722437 11.906661 43 H 4.005086 3.239832 2.080957 4.565808 11.814353 11 12 13 14 15 11 C 0.000000 12 C 2.088782 0.000000 13 C 3.460734 2.511934 0.000000 14 C 4.247323 3.194100 1.550052 0.000000 15 C 3.961064 3.579869 2.535592 1.560199 0.000000 16 C 4.013504 3.662184 3.533666 2.555439 1.397063 17 C 4.390605 4.605657 4.663382 3.826946 2.396686 18 C 4.761597 5.381092 5.048920 4.357438 2.798275 19 C 4.686296 5.302758 4.400162 3.861118 2.428957 20 C 4.268787 4.461702 3.141539 2.585192 1.395350 21 C 5.595473 4.599373 2.495679 1.476535 2.449068 22 C 6.764285 5.481818 3.542449 2.560455 3.653269 23 C 8.770096 7.150202 5.576616 4.718969 5.889601 24 C 8.956061 7.575215 5.635738 4.780626 5.808853 25 C 10.314012 9.000576 6.955345 6.149831 7.087880 26 C 11.415456 9.957805 8.045114 7.277008 8.302574 27 C 12.680242 11.283927 9.286665 8.539413 9.501781 28 C 12.945778 11.731316 9.570036 8.826921 9.648632 29 C 11.993101 10.938970 8.681291 7.931313 8.632876 30 C 10.651893 9.568152 7.342627 6.557471 7.298294 31 C 14.317416 13.139945 10.943321 10.222018 11.004069 32 H 1.081532 3.132762 4.448473 5.200747 4.706225 33 H 3.149097 1.079616 2.838695 3.303716 3.989278 34 H 4.211298 3.435752 3.764970 2.778436 2.177695 35 H 5.501727 6.310908 6.118887 5.444903 3.885090 36 H 5.861060 5.208506 2.918472 2.196952 2.685210 37 H 9.608844 7.877853 6.486901 5.668041 6.855801 38 H 11.384454 9.782261 8.063499 7.316619 8.441261 39 H 13.545758 12.064339 10.152904 9.424981 10.437993 40 H 12.389438 11.489292 9.156895 8.432660 9.003164 41 H 9.953314 9.034933 6.738408 5.952976 6.553807 42 H 3.750538 3.336986 1.087641 2.183544 2.840884 43 H 4.126628 2.786612 1.092421 2.158456 3.472701 16 17 18 19 20 16 C 0.000000 17 C 1.388526 0.000000 18 C 2.435171 1.397783 0.000000 19 C 2.805199 2.398855 1.385446 0.000000 20 C 2.397950 2.727093 2.372987 1.369844 0.000000 21 C 3.583957 4.728863 5.031579 4.312172 3.016967 22 C 4.563758 5.759400 6.183298 5.562226 4.330019 23 C 6.532921 7.765564 8.367081 7.891787 6.708780 24 C 6.645703 7.774974 8.149584 7.504720 6.357277 25 C 7.960784 9.010680 9.270287 8.557837 7.478856 26 C 9.098709 10.193769 10.544947 9.890335 8.793092 27 C 10.330021 11.367921 11.631763 10.929319 9.883490 28 C 10.555483 11.490050 11.588450 10.798506 9.837471 29 C 9.599924 10.461998 10.447966 9.598132 8.688484 30 C 8.265663 9.178674 9.230329 8.404645 7.432682 31 C 11.919194 12.810111 12.849335 12.036176 11.123854 32 H 4.659176 4.741401 4.938250 4.948354 4.800528 33 H 4.002682 5.102923 6.036022 6.008075 5.072603 34 H 1.083587 2.134781 3.403595 3.887333 3.398361 35 H 3.400357 2.140220 1.090679 2.178284 3.380973 36 H 3.976180 4.902530 4.897519 3.942874 2.710144 37 H 7.397710 8.639522 9.319065 8.910871 7.740407 38 H 9.148132 10.312589 10.797019 10.226094 9.084368 39 H 11.221929 12.288822 12.611546 11.944919 10.882880 40 H 10.008316 10.769906 10.618954 9.710604 8.896408 41 H 7.579490 8.415426 8.355565 7.468693 6.546595 42 H 4.047012 4.993961 5.080832 4.178201 2.941322 43 H 4.386270 5.611861 6.095536 5.467425 4.175780 21 22 23 24 25 21 C 0.000000 22 C 1.380965 0.000000 23 C 3.789648 2.423821 0.000000 24 C 3.523231 2.222190 1.406173 0.000000 25 C 4.800460 3.603182 2.553335 1.469199 0.000000 26 C 6.013662 4.724517 3.018579 2.505778 1.402002 27 C 7.213654 5.983561 4.403335 3.775160 2.421614 28 C 7.409190 6.328189 5.213397 4.260721 2.791745 29 C 6.470867 5.549915 4.968640 3.755161 2.422221 30 C 5.104719 4.165502 3.793327 2.476318 1.402938 31 C 8.789192 7.742402 6.617705 5.690500 4.221546 32 H 6.510803 7.732979 9.800263 9.935942 11.271799 33 H 4.622823 5.257727 6.614057 7.217485 8.665786 34 H 3.902829 4.656674 6.332892 6.672560 8.049973 35 H 6.078026 7.198379 9.343639 9.097077 10.165723 36 H 1.084733 2.090516 4.458165 3.863793 4.920837 37 H 4.838600 3.488441 1.082307 2.238901 2.936796 38 H 6.192500 4.836490 2.714624 2.745040 2.168168 39 H 8.148208 6.872798 5.059913 4.653344 3.406641 40 H 6.957486 6.195868 5.915299 4.625233 3.407891 41 H 4.479373 3.779653 4.067247 2.667062 2.150921 42 H 2.683530 3.844149 6.017146 5.832998 7.025477 43 H 2.807306 3.484030 5.163556 5.366112 6.685321 26 27 28 29 30 26 C 0.000000 27 C 1.386789 0.000000 28 C 2.410284 1.401787 0.000000 29 C 2.795662 2.432908 1.402672 0.000000 30 C 2.421215 2.794392 2.409392 1.385634 0.000000 31 C 3.716350 2.449724 1.429802 2.451343 3.716056 32 H 12.407993 13.654188 13.866554 12.866823 11.541292 33 H 9.509541 10.865698 11.430301 10.747649 9.376163 34 H 9.075147 10.360477 10.723780 9.880174 8.526411 35 H 11.444613 12.491797 12.394402 11.229870 10.060012 36 H 6.242323 7.315935 7.307156 6.222148 4.923297 37 H 2.881998 4.213690 5.257439 5.297942 4.309703 38 H 1.084871 2.131380 3.386738 3.880402 3.411807 39 H 2.149962 1.084825 2.159202 3.414589 3.879190 40 H 3.880641 3.414439 2.159865 1.085006 2.149924 41 H 3.400251 3.878917 3.396879 2.147360 1.084600 42 H 8.194302 9.349531 9.488238 8.505321 7.222214 43 H 7.650485 8.911602 9.308541 8.540663 7.218205 31 32 33 34 35 31 C 0.000000 32 H 15.222811 0.000000 33 H 12.850763 4.165223 0.000000 34 H 12.113996 4.939401 3.522860 0.000000 35 H 13.616986 5.502549 6.990125 4.269240 0.000000 36 H 8.624512 6.675793 5.406504 4.531885 5.891857 37 H 6.588683 10.656405 7.235710 7.090394 10.283422 38 H 4.579050 12.410921 9.228832 8.998626 11.725876 39 H 2.671551 14.540753 11.580482 11.185797 13.477482 40 H 2.673429 13.209480 11.385015 10.387853 11.341261 41 H 4.595645 10.793831 8.953532 7.953422 9.164185 42 H 10.811974 4.593933 3.830979 4.508097 6.114506 43 H 10.685297 5.155801 2.775871 4.419655 7.172553 36 37 38 39 40 36 H 0.000000 37 H 5.537933 0.000000 38 H 6.592360 2.217485 0.000000 39 H 8.315422 4.659956 2.455854 0.000000 40 H 6.552716 6.323159 4.965338 4.308371 0.000000 41 H 4.121832 4.793440 4.305554 4.963731 2.482522 42 H 2.687674 6.988656 8.339434 10.265058 8.871958 43 H 3.385698 5.984664 7.571558 9.711320 9.103833 41 42 43 41 H 0.000000 42 H 6.522419 0.000000 43 H 6.747803 1.784392 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400716 0.0577804 0.0549530 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1526961774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1079312925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= -0.000121 0.000070 -0.000039 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3136 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2909 1256. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.59122607 A.U. after 6 cycles NFock= 6 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 -0.000000596 -0.000000855 -0.000001652 2 9 -0.000000648 0.000000800 -0.000000531 3 9 0.000001921 0.000003042 0.000003292 4 8 -0.000002308 0.000000603 -0.000000700 5 1 0.000001384 0.000000132 -0.000000544 6 7 -0.000002071 -0.000000473 0.000002481 7 7 -0.000000213 0.000000374 0.000000075 8 7 -0.000001462 0.000001064 0.000001297 9 7 -0.000000793 0.000000527 0.000001327 10 7 -0.000000380 -0.000000472 0.000001153 11 6 0.000001220 0.000000449 -0.000000041 12 6 0.000000970 -0.000001395 -0.000003030 13 6 0.000001662 0.000000737 -0.000002010 14 6 0.000001911 -0.000003180 0.000001130 15 6 -0.000000841 0.000005307 -0.000001051 16 6 -0.000001092 -0.000000532 -0.000000331 17 6 0.000000942 -0.000001387 0.000001510 18 6 -0.000000663 0.000004294 0.000000520 19 6 0.000001872 0.000000148 0.000001499 20 6 -0.000001749 -0.000003910 -0.000004328 21 6 -0.000000400 0.000002184 0.000001625 22 6 0.000000347 -0.000001336 -0.000000987 23 6 -0.000000276 0.000000029 0.000002275 24 6 0.000000441 0.000000189 -0.000003593 25 6 -0.000000283 -0.000001639 0.000001217 26 6 -0.000000177 -0.000000713 0.000000095 27 6 0.000000116 -0.000001968 -0.000000088 28 6 -0.000000901 0.000000523 0.000001830 29 6 0.000000550 -0.000000231 -0.000000862 30 6 0.000000080 0.000000882 0.000001032 31 6 0.000001867 -0.000001660 -0.000002168 32 1 -0.000000033 0.000000543 0.000000470 33 1 -0.000000391 0.000000241 -0.000000413 34 1 0.000000246 0.000000908 0.000000321 35 1 0.000001150 0.000000632 0.000000135 36 1 0.000000355 -0.000000486 -0.000000153 37 1 -0.000000636 -0.000000315 -0.000000553 38 1 -0.000000551 -0.000000096 -0.000000178 39 1 -0.000000261 -0.000000544 -0.000000415 40 1 0.000000538 -0.000000613 0.000000282 41 1 0.000000336 -0.000000510 0.000000238 42 1 -0.000000094 -0.000000901 -0.000000145 43 1 -0.000001091 -0.000000395 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005307 RMS 0.000001412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004122 RMS 0.000000674 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= -2.94D-09 DEPred=-2.60D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.42D-04 DXMaxT set to 3.84D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00332 0.00533 0.00679 0.01155 Eigenvalues --- 0.01301 0.01461 0.01533 0.01565 0.01794 Eigenvalues --- 0.01822 0.01847 0.01930 0.02017 0.02062 Eigenvalues --- 0.02068 0.02123 0.02127 0.02129 0.02165 Eigenvalues --- 0.02167 0.02185 0.02195 0.02200 0.02244 Eigenvalues --- 0.02269 0.02310 0.02403 0.02445 0.02488 Eigenvalues --- 0.02540 0.03454 0.04474 0.05218 0.05467 Eigenvalues --- 0.05591 0.06372 0.06542 0.07053 0.07382 Eigenvalues --- 0.07970 0.08447 0.09171 0.11971 0.12894 Eigenvalues --- 0.15517 0.15772 0.15865 0.15884 0.15980 Eigenvalues --- 0.16001 0.16005 0.16010 0.16034 0.16092 Eigenvalues --- 0.16123 0.16601 0.19439 0.20990 0.22047 Eigenvalues --- 0.22890 0.23047 0.23213 0.23714 0.23940 Eigenvalues --- 0.24041 0.24394 0.24720 0.24863 0.25016 Eigenvalues --- 0.25118 0.25410 0.25696 0.25900 0.26192 Eigenvalues --- 0.27157 0.29254 0.32941 0.33973 0.34133 Eigenvalues --- 0.34408 0.34910 0.34992 0.35260 0.35288 Eigenvalues --- 0.35311 0.35385 0.35419 0.35576 0.35742 Eigenvalues --- 0.35896 0.36065 0.36350 0.37643 0.40406 Eigenvalues --- 0.40764 0.41022 0.41476 0.41645 0.42346 Eigenvalues --- 0.43588 0.44377 0.44632 0.45351 0.45843 Eigenvalues --- 0.46440 0.46532 0.46692 0.47290 0.48428 Eigenvalues --- 0.48889 0.51420 0.51793 0.52274 0.53554 Eigenvalues --- 0.54097 0.54322 0.54958 0.56404 0.58141 Eigenvalues --- 0.59973 0.66041 1.26497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.27392361D-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: 0.66564 0.33436 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014672 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35887 0.00000 0.00000 -0.00000 -0.00000 3.35887 R2 3.18187 0.00000 -0.00001 0.00001 0.00000 3.18188 R3 2.55219 0.00000 -0.00000 0.00000 0.00000 2.55220 R4 2.60028 0.00000 -0.00000 0.00001 0.00001 2.60029 R5 1.82757 -0.00000 -0.00000 -0.00000 -0.00000 1.82757 R6 2.66597 -0.00000 0.00001 -0.00001 -0.00001 2.66596 R7 2.56889 0.00000 0.00000 -0.00000 0.00000 2.56889 R8 2.49558 -0.00000 0.00000 -0.00001 -0.00001 2.49558 R9 2.55401 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 -0.00000 -0.00000 0.00000 -0.00000 2.49499 R11 2.54394 0.00000 -0.00000 0.00001 0.00000 2.54394 R12 2.71906 -0.00000 0.00000 -0.00001 -0.00001 2.71905 R13 2.53764 0.00000 -0.00000 0.00000 0.00000 2.53764 R14 2.52650 -0.00000 0.00000 -0.00001 -0.00000 2.52650 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92917 -0.00000 -0.00000 -0.00000 -0.00000 2.92917 R19 2.05534 -0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R21 2.94835 0.00000 -0.00002 0.00003 0.00001 2.94836 R22 2.79025 0.00000 -0.00000 0.00001 0.00000 2.79025 R23 2.64007 -0.00000 -0.00000 0.00001 0.00000 2.64007 R24 2.63683 -0.00000 0.00001 -0.00001 -0.00001 2.63682 R25 2.62393 -0.00000 0.00000 -0.00000 -0.00000 2.62393 R26 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64143 0.00000 -0.00000 0.00001 0.00001 2.64143 R28 2.61811 0.00000 0.00000 -0.00000 -0.00000 2.61811 R29 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06108 R30 2.58863 -0.00000 -0.00000 0.00000 -0.00000 2.58863 R31 2.60965 0.00000 -0.00000 0.00000 0.00000 2.60965 R32 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R35 2.77638 0.00000 -0.00000 0.00001 0.00001 2.77639 R36 2.64940 0.00000 -0.00000 0.00000 0.00000 2.64940 R37 2.65117 0.00000 -0.00000 0.00000 0.00000 2.65117 R38 2.62065 -0.00000 0.00000 -0.00000 -0.00000 2.62065 R39 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R40 2.64899 0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R42 2.65067 0.00000 -0.00000 0.00000 0.00000 2.65067 R43 2.70193 -0.00000 0.00000 -0.00001 -0.00000 2.70193 R44 2.61847 -0.00000 0.00000 -0.00000 -0.00000 2.61847 R45 2.05036 -0.00000 -0.00000 0.00000 -0.00000 2.05036 R46 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 -0.00000 -0.00000 -0.00000 -0.00000 1.55084 A2 1.90293 0.00000 -0.00000 0.00001 0.00001 1.90293 A3 1.78723 0.00000 -0.00000 0.00000 0.00000 1.78723 A4 1.78475 -0.00000 -0.00000 -0.00000 -0.00000 1.78475 A5 1.91695 0.00000 0.00000 0.00000 0.00000 1.91695 A6 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A7 2.24792 0.00000 -0.00000 0.00000 0.00000 2.24792 A8 1.95545 -0.00000 0.00000 -0.00000 -0.00000 1.95545 A9 2.01093 0.00000 0.00000 -0.00000 0.00000 2.01093 A10 2.15096 0.00000 -0.00000 0.00001 0.00000 2.15096 A11 2.12126 -0.00000 0.00000 -0.00001 -0.00000 2.12125 A12 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92480 A13 2.21985 0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 0.00000 -0.00000 0.00001 0.00000 2.13853 A15 1.92931 -0.00000 -0.00000 -0.00000 -0.00001 1.92931 A16 1.88107 0.00000 -0.00001 0.00001 0.00000 1.88107 A17 1.91697 0.00000 0.00000 0.00000 0.00000 1.91698 A18 1.92904 0.00000 0.00000 -0.00000 0.00000 1.92904 A19 1.89004 -0.00000 0.00001 -0.00001 -0.00001 1.89003 A20 1.91761 0.00000 -0.00000 0.00001 0.00001 1.91761 A21 1.82798 -0.00000 0.00000 -0.00000 -0.00000 1.82798 A22 1.95611 -0.00000 -0.00000 -0.00000 -0.00000 1.95611 A23 1.95946 0.00000 -0.00001 0.00002 0.00001 1.95946 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.93853 0.00000 0.00000 0.00001 0.00001 1.93854 A26 1.87579 -0.00000 0.00000 -0.00002 -0.00001 1.87578 A27 2.08504 -0.00000 0.00001 -0.00002 -0.00001 2.08502 A28 2.12787 0.00000 -0.00000 0.00001 0.00001 2.12787 A29 2.06560 0.00000 -0.00000 0.00001 0.00000 2.06561 A30 2.07205 -0.00000 0.00001 -0.00001 -0.00001 2.07205 A31 2.13398 -0.00000 -0.00000 -0.00000 -0.00000 2.13398 A32 2.07552 0.00000 -0.00000 0.00001 0.00000 2.07552 A33 2.06524 0.00000 -0.00000 0.00000 0.00000 2.06524 A34 2.09051 0.00000 0.00001 -0.00001 -0.00000 2.09051 A35 2.12665 -0.00000 -0.00000 0.00001 0.00000 2.12665 A36 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A37 2.06161 -0.00000 -0.00000 0.00000 -0.00000 2.06161 A38 2.14277 0.00000 0.00000 0.00000 0.00000 2.14278 A39 2.07542 0.00000 0.00000 -0.00000 -0.00000 2.07542 A40 2.04770 0.00000 -0.00000 0.00001 0.00000 2.04770 A41 2.08942 -0.00000 0.00001 -0.00001 -0.00000 2.08941 A42 2.14498 0.00000 -0.00000 0.00000 0.00000 2.14498 A43 2.22101 -0.00000 0.00000 -0.00001 -0.00001 2.22101 A44 2.04748 0.00000 0.00000 -0.00000 -0.00000 2.04748 A45 2.01465 0.00000 -0.00000 0.00001 0.00001 2.01466 A46 1.96833 0.00000 -0.00000 0.00000 0.00000 1.96833 A47 2.19500 0.00000 -0.00000 0.00000 -0.00000 2.19500 A48 2.11839 -0.00000 0.00000 -0.00000 -0.00000 2.11839 A49 1.95205 -0.00000 0.00000 -0.00001 -0.00000 1.95205 A50 2.10120 0.00000 -0.00000 -0.00000 -0.00000 2.10120 A51 2.22986 0.00000 -0.00000 0.00001 0.00001 2.22986 A52 1.99804 0.00000 -0.00000 0.00001 0.00000 1.99804 A53 2.09937 0.00000 -0.00000 0.00000 -0.00000 2.09937 A54 2.18571 -0.00000 0.00000 -0.00001 -0.00000 2.18571 A55 2.12122 0.00000 -0.00000 0.00001 0.00001 2.12123 A56 2.07883 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A57 2.08314 0.00000 0.00000 -0.00000 -0.00000 2.08313 A58 2.10367 0.00000 -0.00000 0.00000 0.00000 2.10367 A59 2.10865 0.00000 0.00000 0.00000 0.00000 2.10866 A60 2.07082 -0.00000 -0.00000 -0.00000 -0.00000 2.07082 A61 2.08766 -0.00000 -0.00000 0.00000 0.00000 2.08766 A62 2.10127 0.00000 -0.00000 0.00000 0.00000 2.10127 A63 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09424 A64 2.10037 0.00000 0.00000 -0.00000 -0.00000 2.10036 A65 2.09081 -0.00000 -0.00000 0.00000 0.00000 2.09081 A66 2.09201 0.00000 -0.00000 0.00000 0.00000 2.09201 A67 2.08672 -0.00000 -0.00000 0.00000 0.00000 2.08672 A68 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A69 2.10268 -0.00000 -0.00000 -0.00000 -0.00000 2.10268 A70 2.10481 0.00000 0.00000 0.00000 0.00000 2.10482 A71 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A72 2.09899 0.00000 -0.00000 0.00000 0.00000 2.09900 A73 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14157 -0.00000 0.00002 -0.00004 -0.00002 3.14155 D1 -0.00816 -0.00000 0.00001 -0.00002 -0.00001 -0.00817 D2 3.07556 -0.00000 0.00002 -0.00002 -0.00001 3.07555 D3 0.00147 0.00000 -0.00001 0.00002 0.00001 0.00148 D4 3.13064 0.00000 -0.00000 0.00002 0.00002 3.13066 D5 -2.88279 0.00000 0.00005 -0.00004 0.00001 -2.88279 D6 -0.81814 0.00000 0.00005 -0.00005 0.00000 -0.81814 D7 1.29512 -0.00000 0.00005 -0.00006 -0.00001 1.29512 D8 0.00335 -0.00000 0.00000 -0.00001 -0.00001 0.00334 D9 3.13562 -0.00000 -0.00000 0.00000 -0.00000 3.13562 D10 -0.01073 0.00000 0.00000 0.00001 0.00001 -0.01072 D11 3.13055 0.00000 -0.00000 0.00001 0.00000 3.13056 D12 -0.01168 -0.00000 0.00001 -0.00001 0.00000 -0.01168 D13 -3.03079 -0.00000 0.00001 -0.00002 -0.00001 -3.03080 D14 0.00514 0.00000 -0.00001 0.00001 0.00000 0.00515 D15 -3.12730 -0.00000 -0.00000 -0.00000 -0.00000 -3.12730 D16 0.01486 -0.00000 -0.00001 0.00000 -0.00001 0.01486 D17 -3.12644 -0.00000 -0.00000 0.00000 -0.00000 -3.12644 D18 3.02157 -0.00000 -0.00001 0.00001 0.00000 3.02157 D19 -0.11973 0.00000 -0.00000 0.00001 0.00001 -0.11972 D20 1.75484 0.00000 0.00000 0.00001 0.00001 1.75484 D21 -0.35504 0.00000 -0.00000 0.00001 0.00000 -0.35504 D22 -2.44379 -0.00000 0.00001 -0.00001 -0.00001 -2.44380 D23 -1.23875 0.00000 0.00000 -0.00001 -0.00001 -1.23876 D24 2.93455 0.00000 0.00000 -0.00001 -0.00001 2.93454 D25 0.84580 -0.00000 0.00001 -0.00003 -0.00002 0.84578 D26 0.01281 0.00000 -0.00001 0.00001 0.00000 0.01282 D27 -3.07378 0.00000 -0.00002 0.00002 0.00000 -3.07378 D28 -0.01189 -0.00000 -0.00000 0.00001 0.00000 -0.01188 D29 3.14111 -0.00000 0.00000 -0.00001 -0.00001 3.14109 D30 1.20705 -0.00000 0.00001 -0.00002 -0.00002 1.20703 D31 -0.89114 0.00000 0.00000 -0.00002 -0.00002 -0.89116 D32 -2.95704 0.00000 -0.00000 -0.00000 -0.00000 -2.95705 D33 -2.99505 -0.00000 0.00000 -0.00002 -0.00002 -2.99506 D34 1.18995 0.00000 -0.00000 -0.00001 -0.00001 1.18994 D35 -0.87595 0.00000 -0.00001 0.00000 -0.00000 -0.87595 D36 -0.89370 -0.00000 0.00000 -0.00001 -0.00001 -0.89371 D37 -2.99188 0.00000 -0.00000 -0.00001 -0.00001 -2.99189 D38 1.22540 0.00000 -0.00001 0.00001 0.00000 1.22540 D39 -0.08507 0.00000 0.00000 0.00004 0.00004 -0.08503 D40 -3.12109 0.00000 -0.00001 0.00005 0.00004 -3.12105 D41 1.93255 -0.00000 0.00000 0.00003 0.00004 1.93259 D42 -1.10348 -0.00000 -0.00001 0.00004 0.00004 -1.10344 D43 -2.24592 0.00000 0.00001 0.00003 0.00004 -2.24588 D44 1.00124 0.00000 -0.00000 0.00004 0.00004 1.00128 D45 0.14511 0.00000 -0.00000 -0.00003 -0.00003 0.14508 D46 -3.00550 0.00000 -0.00000 -0.00001 -0.00001 -3.00551 D47 -1.89504 -0.00000 0.00000 -0.00004 -0.00004 -1.89508 D48 1.23753 -0.00000 -0.00000 -0.00002 -0.00002 1.23751 D49 2.30392 -0.00000 -0.00000 -0.00003 -0.00003 2.30389 D50 -0.84669 -0.00000 -0.00001 -0.00001 -0.00002 -0.84670 D51 -3.06595 -0.00000 -0.00002 0.00003 0.00001 -3.06594 D52 0.01346 -0.00000 0.00000 -0.00001 -0.00001 0.01346 D53 -0.02616 0.00000 -0.00001 0.00002 0.00001 -0.02616 D54 3.05325 0.00000 0.00001 -0.00002 -0.00001 3.05325 D55 0.01755 -0.00000 0.00001 -0.00006 -0.00005 0.01750 D56 3.10871 -0.00000 0.00004 -0.00006 -0.00002 3.10868 D57 -3.01961 -0.00000 0.00000 -0.00005 -0.00005 -3.01966 D58 0.07155 -0.00000 0.00003 -0.00005 -0.00002 0.07153 D59 3.13623 -0.00000 -0.00001 0.00001 -0.00000 3.13623 D60 -0.04803 0.00000 -0.00001 0.00002 0.00001 -0.04803 D61 0.05470 0.00000 -0.00003 0.00004 0.00002 0.05471 D62 -3.12957 0.00000 -0.00003 0.00005 0.00002 -3.12955 D63 -3.10512 -0.00000 0.00002 -0.00002 -0.00000 -3.10513 D64 0.07864 -0.00000 0.00002 -0.00004 -0.00002 0.07862 D65 0.07974 -0.00000 0.00002 -0.00003 -0.00001 0.07973 D66 -3.01968 -0.00000 0.00002 -0.00004 -0.00002 -3.01970 D67 -0.03499 0.00000 0.00000 0.00000 0.00000 -0.03498 D68 3.06237 0.00000 -0.00000 0.00002 0.00002 3.06239 D69 3.04965 0.00000 0.00000 0.00004 0.00005 3.04969 D70 -0.04035 0.00000 -0.00002 0.00004 0.00001 -0.04034 D71 0.06208 0.00000 -0.00002 0.00004 0.00002 0.06211 D72 3.14117 0.00000 -0.00001 0.00003 0.00003 3.14120 D73 -3.07064 -0.00000 -0.00001 0.00002 0.00001 -3.07063 D74 0.00845 0.00000 -0.00000 0.00001 0.00001 0.00846 D75 0.00556 -0.00000 0.00001 -0.00002 -0.00001 0.00555 D76 3.13510 -0.00000 0.00001 -0.00000 0.00001 3.13511 D77 -3.12247 0.00000 0.00000 -0.00002 -0.00002 -3.12250 D78 0.00707 0.00000 -0.00000 -0.00000 -0.00001 0.00706 D79 -3.01349 -0.00000 -0.00003 -0.00020 -0.00023 -3.01372 D80 0.12545 -0.00000 -0.00003 -0.00020 -0.00023 0.12522 D81 0.14080 -0.00000 -0.00003 -0.00022 -0.00025 0.14055 D82 -3.00344 -0.00000 -0.00003 -0.00022 -0.00025 -3.00368 D83 -3.14072 -0.00000 0.00000 -0.00001 -0.00000 -3.14072 D84 0.01124 -0.00000 0.00000 -0.00002 -0.00002 0.01121 D85 0.00353 0.00000 0.00000 -0.00001 -0.00001 0.00352 D86 -3.12770 -0.00000 -0.00000 -0.00002 -0.00002 -3.12773 D87 3.14088 0.00000 -0.00000 0.00001 0.00000 3.14089 D88 0.00101 0.00000 -0.00000 0.00000 0.00000 0.00102 D89 -0.00330 -0.00000 -0.00000 0.00001 0.00001 -0.00329 D90 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D91 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00143 D92 -3.13951 -0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D93 3.13003 0.00000 0.00000 0.00002 0.00002 3.13004 D94 -0.00805 0.00000 0.00000 0.00001 0.00001 -0.00804 D95 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D96 -3.14088 0.00000 -0.00000 0.00001 0.00000 -3.14087 D97 3.13715 0.00000 -0.00000 0.00001 0.00001 3.13716 D98 -0.00278 0.00000 -0.00000 0.00001 0.00001 -0.00277 D99 0.00117 -0.00000 0.00000 -0.00000 -0.00000 0.00117 D100 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D101 3.14110 -0.00000 0.00000 -0.00001 -0.00000 3.14110 D102 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D105 -3.13929 0.00000 -0.00000 -0.00000 -0.00000 -3.13930 D106 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000891 0.000006 NO RMS Displacement 0.000147 0.000004 NO Predicted change in Energy=-3.410699D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180801 5.337698 7.760632 2 9 0 -0.065018 7.397935 1.233576 3 9 0 2.940538 10.139699 4.857094 4 8 0 2.665522 5.910315 5.075232 5 1 0 1.717477 5.731106 5.008962 6 7 0 4.866274 6.190567 1.581939 7 7 0 4.824270 8.209412 2.603223 8 7 0 4.673041 7.215041 3.505976 9 7 0 1.849738 7.718195 8.777633 10 7 0 -0.031420 9.146177 15.999711 11 6 0 4.939503 7.543294 1.469126 12 6 0 4.689575 6.023382 2.879945 13 6 0 4.375234 7.505754 4.883335 14 6 0 2.864897 7.303867 5.167554 15 6 0 2.033110 8.086919 4.104915 16 6 0 1.298519 7.379747 3.149891 17 6 0 0.637582 8.089822 2.156433 18 6 0 0.641992 9.487161 2.121373 19 6 0 1.402705 10.181172 3.048263 20 6 0 2.094961 9.476748 3.997494 21 6 0 2.499140 7.834646 6.495958 22 6 0 2.164200 7.109687 7.622597 23 6 0 1.772865 5.494257 9.386726 24 6 0 1.638348 6.841898 9.764999 25 6 0 1.282503 7.313138 11.110310 26 6 0 1.203229 6.432785 12.198568 27 6 0 0.864388 6.900087 13.459519 28 6 0 0.601197 8.264391 13.645028 29 6 0 0.680289 9.154681 12.564001 30 6 0 1.019465 8.676894 11.308350 31 6 0 0.252367 8.750495 14.943622 32 1 0 5.090002 8.052341 0.526824 33 1 0 4.570725 5.088864 3.407315 34 1 0 1.273434 6.296740 3.124860 35 1 0 0.010003 9.984926 1.384895 36 1 0 2.496298 8.912519 6.617717 37 1 0 1.634518 4.615742 10.003540 38 1 0 1.414325 5.375855 12.074944 39 1 0 0.805581 6.217234 14.300411 40 1 0 0.475186 10.209444 12.714486 41 1 0 1.083237 9.355063 10.464326 42 1 0 4.664997 8.536346 5.075369 43 1 0 4.939400 6.833958 5.534326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203524 0.000000 3 F 5.662768 5.447984 0.000000 4 O 2.788228 4.942387 4.243926 0.000000 5 H 2.818001 4.495459 4.577623 0.967107 0.000000 6 N 6.790832 5.088884 5.480032 4.138230 4.676592 7 N 6.467886 5.141942 3.514881 4.007103 4.645615 8 N 5.276152 5.257990 3.657965 2.862692 3.632683 9 N 2.609724 7.789843 4.735414 4.200203 4.262498 10 N 9.342423 14.869305 11.574866 11.708482 11.641216 11 C 7.215133 5.012170 4.713333 4.565262 5.118195 12 C 5.530391 5.215945 4.890022 2.988120 3.667630 13 C 4.218393 5.748757 2.999451 2.346352 3.198254 14 C 3.325337 4.906061 2.853777 1.410767 1.953280 15 C 4.576495 3.622352 2.367088 2.465576 2.542986 16 C 5.119309 2.351984 3.637046 2.781163 2.519859 17 C 6.431388 1.350563 4.098679 4.169194 3.855727 18 C 7.168488 2.377586 3.632257 5.061007 4.858270 19 C 6.802287 3.632315 2.374558 4.893213 4.873039 20 C 5.594669 4.077527 1.376015 3.769152 3.898127 21 C 2.817000 5.870118 2.862512 2.397748 2.692031 22 C 1.777435 6.772894 4.175126 2.859875 2.988500 23 C 1.683777 8.571795 6.592507 4.422547 4.384516 24 C 2.564052 8.717558 6.054644 4.890486 4.884671 25 C 3.991196 9.968595 7.059832 6.348450 6.318107 26 C 4.674413 11.080209 8.405753 7.290623 7.242046 27 C 6.054033 12.271322 9.423757 8.632497 8.573575 28 C 6.759201 12.459484 9.285314 9.123843 9.068916 29 C 6.316110 11.490003 8.091687 8.399328 8.359141 30 C 5.008516 10.213370 6.888325 7.015356 6.989075 31 C 8.182994 13.780259 10.530631 10.548699 10.486216 32 H 8.255951 5.244233 5.265786 5.581613 6.070553 33 H 4.972427 5.616678 5.501846 2.662054 3.334483 34 H 4.820111 2.565353 4.533012 2.427177 2.016670 35 H 8.182855 2.592499 4.546225 6.105148 5.843314 36 H 3.766316 6.151690 2.191601 3.379516 3.649115 37 H 2.418735 9.356350 7.661963 5.198760 5.118274 38 H 4.382035 11.127108 8.781850 7.130716 7.081399 39 H 6.740439 13.148923 10.446052 9.415811 9.348738 40 H 7.154279 11.832485 8.235377 9.035391 8.998550 41 H 4.965263 9.505556 5.958714 6.588797 6.579994 42 H 4.859343 6.199065 2.364771 3.300597 4.069601 43 H 3.847740 6.622592 3.921991 2.496879 3.445733 6 7 8 9 10 6 N 0.000000 7 N 2.262857 0.000000 8 N 2.188334 1.351521 0.000000 9 N 7.950544 6.871133 6.001213 0.000000 10 N 15.511132 14.280096 13.489057 7.598441 0.000000 11 C 1.359397 1.320291 2.080267 7.936719 15.440765 12 C 1.320603 2.207588 1.346195 6.761641 14.288734 13 C 3.587486 2.428103 1.438861 4.646376 12.069938 14 C 4.254595 3.351857 2.457257 3.772915 11.363028 15 C 4.241270 3.171853 2.843964 4.690829 12.119014 16 C 4.074494 3.663073 3.397252 5.664792 13.038670 17 C 4.671087 4.212158 4.344126 6.741492 13.899633 18 C 5.385451 4.399576 4.830011 6.992402 13.898850 19 C 5.483735 3.974041 4.438753 6.252342 13.071647 20 C 4.930930 3.316513 3.464593 5.099252 12.193604 21 C 5.696833 4.549732 3.748299 2.375147 9.921954 22 C 6.680983 5.786146 4.822027 1.342861 8.896296 23 C 8.424294 7.918274 6.779037 2.307120 7.766823 24 C 8.820783 7.956836 6.965915 1.336965 6.853427 25 C 10.241750 9.258399 8.326540 2.434586 5.384484 26 C 11.233405 10.408602 9.392160 3.711206 4.830688 27 C 12.553702 11.629883 10.661991 4.853893 3.507131 28 C 12.961857 11.821963 10.976402 5.054574 2.592737 29 C 12.120814 10.829737 10.087223 4.215174 3.508662 30 C 10.750946 9.511799 8.738574 2.830722 4.830471 31 C 14.365791 13.171201 12.357982 6.452648 1.162937 32 H 2.151633 2.099218 3.122543 8.870559 16.335106 33 H 2.152463 3.232441 2.130923 6.569434 14.007497 34 H 3.911570 4.066799 3.542012 5.857175 13.250801 35 H 6.165984 5.273892 5.823673 7.948287 14.638923 36 H 6.195553 4.693611 4.159636 2.551408 9.719350 37 H 9.156838 8.823473 7.629371 3.342810 7.697679 38 H 11.076230 10.458025 9.350350 4.067973 5.631101 39 H 13.351010 12.527683 11.509678 5.817579 3.488109 40 H 12.624050 11.187149 10.553913 4.857420 3.489970 41 H 10.159833 8.780933 8.116959 2.472205 5.650361 42 H 4.212749 2.498752 2.051562 4.722479 11.906699 43 H 4.005080 3.239830 2.080955 4.565843 11.814385 11 12 13 14 15 11 C 0.000000 12 C 2.088781 0.000000 13 C 3.460728 2.511934 0.000000 14 C 4.247315 3.194096 1.550050 0.000000 15 C 3.961064 3.579880 2.535594 1.560205 0.000000 16 C 4.013537 3.662220 3.533678 2.555437 1.397064 17 C 4.390627 4.605680 4.663386 3.826944 2.396682 18 C 4.761580 5.381089 5.048911 4.357441 2.798272 19 C 4.686258 5.302741 4.400146 3.861124 2.428955 20 C 4.268760 4.461690 3.141525 2.585199 1.395346 21 C 5.595471 4.599373 2.495686 1.476537 2.449064 22 C 6.764283 5.481818 3.542470 2.560453 3.653252 23 C 8.770094 7.150201 5.576645 4.718966 5.889580 24 C 8.956065 7.575218 5.635769 4.780622 5.808827 25 C 10.314022 9.000585 6.955379 6.149830 7.087857 26 C 11.415512 9.957859 8.045216 7.277025 8.302535 27 C 12.680292 11.283974 9.286754 8.539424 9.501742 28 C 12.945789 11.731324 9.570065 8.826920 9.648608 29 C 11.993070 10.938937 8.681256 7.931296 8.632866 30 C 10.651858 9.568117 7.342586 6.557454 7.298290 31 C 14.317424 13.139950 10.943344 10.222014 11.004043 32 H 1.081532 3.132761 4.448465 5.200738 4.706221 33 H 3.149095 1.079615 2.838699 3.303715 3.989294 34 H 4.211344 3.435801 3.764985 2.778427 2.177695 35 H 5.501694 6.310895 6.118874 5.444906 3.885087 36 H 5.861060 5.208505 2.918471 2.196952 2.685207 37 H 9.608835 7.877844 6.486924 5.668034 6.855780 38 H 11.384554 9.782361 8.063665 7.316655 8.441216 39 H 13.545834 12.064412 10.153030 9.425001 10.437945 40 H 12.389375 11.489230 9.156814 8.432632 9.003164 41 H 9.953237 9.034856 6.738297 5.952942 6.553821 42 H 3.750533 3.336987 1.087640 2.183543 2.840879 43 H 4.126622 2.786609 1.092420 2.158449 3.472700 16 17 18 19 20 16 C 0.000000 17 C 1.388525 0.000000 18 C 2.435174 1.397786 0.000000 19 C 2.805203 2.398858 1.385446 0.000000 20 C 2.397951 2.727091 2.372985 1.369844 0.000000 21 C 3.583935 4.728846 5.031580 4.312187 3.016982 22 C 4.563708 5.759354 6.183281 5.562232 4.330028 23 C 6.532855 7.765498 8.367049 7.891788 6.708786 24 C 6.645632 7.774903 8.149550 7.504721 6.357283 25 C 7.960714 9.010608 9.270255 8.557843 7.478867 26 C 9.098592 10.193635 10.544859 9.890313 8.793095 27 C 10.329907 11.367790 11.631680 10.929299 9.883492 28 C 10.555413 11.489978 11.588419 10.798513 9.837482 29 C 9.599900 10.461989 10.447990 9.598169 8.688502 30 C 8.265647 9.178675 9.230361 8.404688 7.432703 31 C 11.919123 12.810038 12.849302 12.036183 11.123862 32 H 4.659207 4.741421 4.938227 4.948307 4.800496 33 H 4.002717 5.102947 6.036026 6.008067 5.072598 34 H 1.083586 2.134783 3.403599 3.887337 3.398360 35 H 3.400359 2.140221 1.090679 2.178284 3.380972 36 H 3.976164 4.902520 4.897527 3.942897 2.710165 37 H 7.397643 8.639455 9.319033 8.910871 7.740412 38 H 9.147982 10.312410 10.796894 10.226054 9.084371 39 H 11.221788 12.288653 12.611429 11.944882 10.882878 40 H 10.008324 10.769942 10.619019 9.710663 8.896430 41 H 7.579524 8.415493 8.355658 7.468770 6.546626 42 H 4.047019 4.993960 5.080818 4.178177 2.941302 43 H 4.386278 5.611862 6.095527 5.467410 4.175767 21 22 23 24 25 21 C 0.000000 22 C 1.380965 0.000000 23 C 3.789649 2.423821 0.000000 24 C 3.523229 2.222188 1.406173 0.000000 25 C 4.800461 3.603183 2.553336 1.469202 0.000000 26 C 6.013681 4.724529 3.018572 2.505785 1.402003 27 C 7.213668 5.983570 4.403332 3.775166 2.421614 28 C 7.409188 6.328190 5.213404 4.260726 2.791747 29 C 6.470847 5.549907 4.968652 3.755163 2.422222 30 C 5.104698 4.165493 3.793340 2.476319 1.402940 31 C 8.789187 7.742401 6.617711 5.690503 4.221547 32 H 6.510800 7.732975 9.800258 9.935943 11.271808 33 H 4.622824 5.257727 6.614055 7.217487 8.665791 34 H 3.902795 4.656606 6.332802 6.672467 8.049880 35 H 6.078032 7.198367 9.343612 9.097048 10.165697 36 H 1.084732 2.090520 4.458170 3.863797 4.920844 37 H 4.838599 3.488440 1.082306 2.238903 2.936801 38 H 6.192541 4.836516 2.714606 2.745053 2.168170 39 H 8.148230 6.872811 5.059905 4.653350 3.406641 40 H 6.957453 6.195853 5.915315 4.625233 3.407892 41 H 4.479330 3.779632 4.067263 2.667059 2.150921 42 H 2.683541 3.844179 6.017186 5.833043 7.025526 43 H 2.807309 3.484055 5.163596 5.366153 6.685365 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410284 1.401788 0.000000 29 C 2.795662 2.432908 1.402672 0.000000 30 C 2.421215 2.794391 2.409391 1.385633 0.000000 31 C 3.716348 2.449723 1.429800 2.451343 3.716054 32 H 12.408045 13.654234 13.866564 12.866793 11.541259 33 H 9.509589 10.865739 11.430306 10.747617 9.376128 34 H 9.075000 10.360334 10.723688 9.880133 8.526380 35 H 11.444519 12.491707 12.394378 11.229915 10.060066 36 H 6.242355 7.315960 7.307158 6.222123 4.923270 37 H 2.881979 4.213683 5.257454 5.297969 4.309730 38 H 1.084871 2.131375 3.386736 3.880401 3.411808 39 H 2.149961 1.084825 2.159202 3.414588 3.879188 40 H 3.880641 3.414440 2.159865 1.085006 2.149923 41 H 3.400250 3.878915 3.396879 2.147359 1.084600 42 H 8.194435 9.349649 9.488281 8.505283 7.222168 43 H 7.650623 8.911722 9.308578 8.540615 7.218148 31 32 33 34 35 31 C 0.000000 32 H 15.222819 0.000000 33 H 12.850765 4.165222 0.000000 34 H 12.113903 4.939445 3.522908 0.000000 35 H 13.616961 5.502505 6.990121 4.269244 0.000000 36 H 8.624510 6.675792 5.406503 4.531859 5.891871 37 H 6.588698 10.656394 7.235699 7.090301 10.283395 38 H 4.579045 12.411014 9.228924 8.998438 11.725733 39 H 2.671550 14.540825 11.580547 11.185623 13.477351 40 H 2.673430 13.209418 11.384956 10.387848 11.341360 41 H 4.595643 10.793758 8.953460 7.953445 9.164313 42 H 10.812011 4.593926 3.830983 4.508106 6.114487 43 H 10.685329 5.155794 2.775869 4.419665 7.172540 36 37 38 39 40 36 H 0.000000 37 H 5.537937 0.000000 38 H 6.592418 2.217425 0.000000 39 H 8.315459 4.659937 2.455848 0.000000 40 H 6.552671 6.323194 4.965337 4.308371 0.000000 41 H 4.121770 4.793474 4.305555 4.963729 2.482521 42 H 2.687676 6.988691 8.339642 10.265221 8.871859 43 H 3.385691 5.984697 7.571784 9.711491 9.103725 41 42 43 41 H 0.000000 42 H 6.522282 0.000000 43 H 6.747656 1.784395 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400696 0.0577805 0.0549533 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1536757212 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1089108379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.000207 -0.000114 0.000062 Rot= 1.000000 0.000002 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2060 1751. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2551 369. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.59122607 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000360 -0.000000663 0.000000264 2 9 -0.000000406 0.000000885 -0.000000133 3 9 0.000001707 0.000000756 0.000000828 4 8 -0.000001309 -0.000000342 0.000000470 5 1 0.000000608 0.000000391 -0.000000562 6 7 -0.000000380 0.000000303 -0.000000284 7 7 0.000000465 -0.000001286 -0.000000649 8 7 -0.000000061 -0.000000054 0.000001394 9 7 0.000000168 0.000000274 0.000000123 10 7 0.000000415 -0.000000600 0.000000718 11 6 0.000000199 0.000001315 -0.000001298 12 6 -0.000000281 0.000000038 -0.000000545 13 6 -0.000000071 -0.000000403 -0.000000315 14 6 -0.000000109 0.000000523 0.000001012 15 6 0.000000004 0.000001224 -0.000000260 16 6 0.000000235 0.000001411 -0.000000396 17 6 0.000000008 0.000000486 -0.000000286 18 6 0.000000638 0.000001487 0.000000282 19 6 0.000000988 0.000000682 0.000000578 20 6 -0.000001809 -0.000000698 0.000000216 21 6 0.000000023 -0.000000169 -0.000000387 22 6 -0.000000229 -0.000000261 -0.000000492 23 6 -0.000000424 0.000000231 -0.000000461 24 6 -0.000000224 -0.000000661 0.000000083 25 6 -0.000000134 -0.000000498 0.000000465 26 6 -0.000000067 -0.000000866 -0.000000764 27 6 -0.000000214 -0.000000644 0.000000511 28 6 0.000000339 -0.000000594 0.000000427 29 6 0.000000202 0.000000045 0.000000139 30 6 0.000000324 -0.000000644 -0.000000009 31 6 0.000000028 -0.000001126 -0.000000613 32 1 0.000000056 0.000000285 -0.000000055 33 1 -0.000000400 0.000000394 -0.000000089 34 1 -0.000000423 0.000000817 -0.000000085 35 1 0.000000410 0.000000841 0.000000318 36 1 0.000000331 -0.000000040 -0.000000018 37 1 -0.000000633 -0.000000389 -0.000000461 38 1 -0.000000390 -0.000000297 -0.000000202 39 1 -0.000000194 -0.000000661 -0.000000283 40 1 0.000000616 -0.000000580 0.000000341 41 1 0.000000333 -0.000000269 0.000000269 42 1 0.000000258 -0.000000464 0.000000072 43 1 -0.000000236 -0.000000181 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001399 RMS 0.000000315 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= -2.46D-10 DEPred=-3.41D-10 R= 7.21D-01 Trust test= 7.21D-01 RLast= 5.11D-04 DXMaxT set to 3.84D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00042 0.00333 0.00543 0.00708 0.01147 Eigenvalues --- 0.01294 0.01444 0.01524 0.01566 0.01784 Eigenvalues --- 0.01796 0.01828 0.01870 0.02017 0.02062 Eigenvalues --- 0.02069 0.02121 0.02126 0.02131 0.02165 Eigenvalues --- 0.02167 0.02185 0.02195 0.02200 0.02229 Eigenvalues --- 0.02267 0.02318 0.02411 0.02445 0.02476 Eigenvalues --- 0.02546 0.03705 0.04490 0.05290 0.05465 Eigenvalues --- 0.05649 0.06438 0.06564 0.06963 0.07364 Eigenvalues --- 0.07997 0.08447 0.09135 0.11971 0.12815 Eigenvalues --- 0.15424 0.15538 0.15853 0.15908 0.15977 Eigenvalues --- 0.16001 0.16004 0.16010 0.16016 0.16096 Eigenvalues --- 0.16118 0.16615 0.19124 0.20873 0.22050 Eigenvalues --- 0.22842 0.23043 0.23350 0.23741 0.23930 Eigenvalues --- 0.24044 0.24544 0.24746 0.24790 0.25009 Eigenvalues --- 0.25058 0.25462 0.25764 0.25898 0.26368 Eigenvalues --- 0.26878 0.29525 0.32989 0.33731 0.34377 Eigenvalues --- 0.34661 0.34905 0.35009 0.35271 0.35287 Eigenvalues --- 0.35311 0.35385 0.35396 0.35565 0.35742 Eigenvalues --- 0.35860 0.36072 0.36381 0.37107 0.40141 Eigenvalues --- 0.40913 0.41043 0.41464 0.41655 0.42345 Eigenvalues --- 0.43595 0.44252 0.44622 0.45274 0.45694 Eigenvalues --- 0.46023 0.46476 0.46591 0.46992 0.48445 Eigenvalues --- 0.48881 0.51378 0.51881 0.52273 0.53177 Eigenvalues --- 0.53854 0.54251 0.54856 0.56464 0.58096 Eigenvalues --- 0.60031 0.67250 1.26356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.45348881D-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: 0.26405 0.73595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011907 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35887 0.00000 0.00000 0.00000 0.00000 3.35887 R2 3.18188 -0.00000 -0.00000 0.00000 0.00000 3.18188 R3 2.55220 0.00000 -0.00000 0.00000 0.00000 2.55220 R4 2.60029 0.00000 -0.00001 0.00001 0.00000 2.60029 R5 1.82757 -0.00000 0.00000 -0.00000 -0.00000 1.82757 R6 2.66596 0.00000 0.00000 -0.00000 0.00000 2.66596 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49558 0.00000 0.00000 -0.00000 0.00000 2.49558 R9 2.55400 0.00000 0.00000 -0.00000 0.00000 2.55400 R10 2.49499 0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54394 -0.00000 -0.00000 0.00000 0.00000 2.54394 R12 2.71905 0.00000 0.00000 -0.00000 0.00000 2.71905 R13 2.53764 0.00000 -0.00000 0.00000 0.00000 2.53764 R14 2.52650 0.00000 0.00000 -0.00000 -0.00000 2.52650 R15 2.19763 0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04380 0.00000 0.00000 -0.00000 0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92917 0.00000 0.00000 -0.00000 0.00000 2.92917 R19 2.05534 -0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 0.00000 0.00000 -0.00000 -0.00000 2.06437 R21 2.94836 0.00000 -0.00001 0.00001 0.00000 2.94836 R22 2.79025 -0.00000 -0.00000 0.00000 -0.00000 2.79025 R23 2.64007 0.00000 -0.00000 0.00000 0.00000 2.64007 R24 2.63682 -0.00000 0.00001 -0.00001 -0.00000 2.63682 R25 2.62393 -0.00000 0.00000 -0.00000 -0.00000 2.62393 R26 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64143 0.00000 -0.00000 0.00000 0.00000 2.64143 R28 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R29 2.06108 -0.00000 0.00000 -0.00000 -0.00000 2.06108 R30 2.58863 -0.00000 0.00000 -0.00000 -0.00000 2.58863 R31 2.60965 0.00000 -0.00000 0.00000 0.00000 2.60965 R32 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04526 0.00000 0.00000 -0.00000 0.00000 2.04526 R35 2.77639 0.00000 -0.00000 0.00000 -0.00000 2.77639 R36 2.64940 -0.00000 -0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 -0.00000 0.00000 -0.00000 2.65117 R38 2.62065 0.00000 0.00000 -0.00000 0.00000 2.62065 R39 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R40 2.64900 0.00000 -0.00000 0.00000 0.00000 2.64900 R41 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R42 2.65067 0.00000 -0.00000 0.00000 0.00000 2.65067 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 0.00000 0.00000 -0.00000 0.00000 2.61847 R45 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 -0.00000 0.00000 -0.00000 0.00000 2.04960 A1 1.55084 0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.90293 0.00000 -0.00001 0.00001 0.00000 1.90294 A3 1.78723 0.00000 -0.00000 0.00000 0.00000 1.78723 A4 1.78475 0.00000 0.00000 0.00000 0.00000 1.78475 A5 1.91695 -0.00000 -0.00000 -0.00000 -0.00000 1.91695 A6 2.11053 0.00000 0.00000 -0.00000 0.00000 2.11053 A7 2.24792 0.00000 -0.00000 0.00000 0.00000 2.24792 A8 1.95545 0.00000 0.00000 -0.00000 -0.00000 1.95545 A9 2.01093 -0.00000 -0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 0.00000 -0.00000 0.00000 0.00000 2.15096 A11 2.12125 0.00000 0.00000 -0.00000 0.00000 2.12125 A12 1.92480 0.00000 0.00000 -0.00000 0.00000 1.92481 A13 2.21985 0.00000 0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 -0.00000 -0.00000 -0.00000 2.13853 A15 1.92931 0.00000 0.00000 -0.00000 0.00000 1.92931 A16 1.88107 -0.00000 -0.00000 0.00000 -0.00000 1.88107 A17 1.91698 -0.00000 -0.00000 0.00000 0.00000 1.91698 A18 1.92904 -0.00000 -0.00000 0.00000 -0.00000 1.92904 A19 1.89003 -0.00000 0.00001 -0.00001 -0.00000 1.89003 A20 1.91761 0.00000 -0.00000 0.00000 -0.00000 1.91761 A21 1.82798 -0.00000 0.00000 -0.00000 -0.00000 1.82798 A22 1.95611 0.00000 0.00000 0.00000 0.00000 1.95611 A23 1.95946 -0.00000 -0.00001 0.00001 -0.00000 1.95946 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.93854 0.00000 -0.00001 0.00001 0.00000 1.93854 A26 1.87578 -0.00000 0.00001 -0.00001 -0.00000 1.87578 A27 2.08502 0.00000 0.00001 -0.00001 0.00000 2.08502 A28 2.12787 -0.00000 -0.00000 0.00000 0.00000 2.12787 A29 2.06561 -0.00000 -0.00000 0.00000 -0.00000 2.06561 A30 2.07205 0.00000 0.00000 -0.00000 0.00000 2.07205 A31 2.13398 -0.00000 0.00000 -0.00000 -0.00000 2.13398 A32 2.07552 -0.00000 -0.00000 0.00000 -0.00000 2.07552 A33 2.06524 0.00000 -0.00000 0.00000 0.00000 2.06524 A34 2.09051 0.00000 0.00000 -0.00000 0.00000 2.09051 A35 2.12665 -0.00000 -0.00000 0.00000 -0.00000 2.12665 A36 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 A37 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A38 2.14278 0.00000 -0.00000 0.00000 0.00000 2.14278 A39 2.07542 0.00000 0.00000 -0.00000 -0.00000 2.07542 A40 2.04770 -0.00000 -0.00000 0.00000 -0.00000 2.04770 A41 2.08941 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A42 2.14498 0.00000 -0.00000 0.00000 0.00000 2.14498 A43 2.22101 0.00000 0.00000 -0.00000 0.00000 2.22101 A44 2.04748 -0.00000 0.00000 -0.00000 -0.00000 2.04748 A45 2.01466 -0.00000 -0.00001 0.00001 0.00000 2.01466 A46 1.96833 -0.00000 -0.00000 0.00000 0.00000 1.96833 A47 2.19500 0.00000 0.00000 0.00000 0.00000 2.19500 A48 2.11839 -0.00000 0.00000 -0.00000 -0.00000 2.11839 A49 1.95205 0.00000 0.00000 -0.00000 -0.00000 1.95205 A50 2.10120 -0.00000 0.00000 0.00000 0.00000 2.10120 A51 2.22986 -0.00000 -0.00000 0.00000 -0.00000 2.22986 A52 1.99804 -0.00000 -0.00000 0.00000 0.00000 1.99804 A53 2.09937 0.00000 0.00000 0.00000 0.00000 2.09938 A54 2.18571 -0.00000 0.00000 -0.00001 -0.00001 2.18571 A55 2.12123 0.00000 -0.00000 0.00000 -0.00000 2.12122 A56 2.07882 -0.00000 0.00000 -0.00000 0.00000 2.07882 A57 2.08313 0.00000 0.00000 0.00000 0.00000 2.08314 A58 2.10367 -0.00000 -0.00000 -0.00000 -0.00000 2.10367 A59 2.10866 0.00000 -0.00000 -0.00000 -0.00000 2.10865 A60 2.07082 -0.00000 0.00000 0.00000 0.00000 2.07082 A61 2.08766 -0.00000 -0.00000 -0.00000 -0.00000 2.08766 A62 2.10127 0.00000 -0.00000 0.00000 0.00000 2.10127 A63 2.09424 0.00000 0.00000 -0.00000 0.00000 2.09424 A64 2.10036 0.00000 0.00000 -0.00000 0.00000 2.10036 A65 2.09081 -0.00000 -0.00000 -0.00000 -0.00000 2.09081 A66 2.09201 0.00000 -0.00000 0.00000 -0.00000 2.09201 A67 2.08672 -0.00000 -0.00000 -0.00000 -0.00000 2.08672 A68 2.09378 0.00000 0.00000 -0.00000 0.00000 2.09378 A69 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A70 2.10482 0.00000 -0.00000 0.00000 -0.00000 2.10482 A71 2.07937 -0.00000 0.00000 -0.00000 0.00000 2.07937 A72 2.09900 -0.00000 -0.00000 0.00000 0.00000 2.09900 A73 3.14188 0.00000 -0.00000 0.00000 -0.00000 3.14188 A74 3.14155 0.00000 0.00001 -0.00001 0.00000 3.14155 D1 -0.00817 0.00000 0.00001 -0.00001 -0.00000 -0.00817 D2 3.07555 -0.00000 0.00000 -0.00001 -0.00001 3.07555 D3 0.00148 -0.00000 -0.00001 0.00001 -0.00000 0.00148 D4 3.13066 -0.00000 -0.00002 -0.00000 -0.00002 3.13064 D5 -2.88279 0.00000 -0.00000 0.00002 0.00001 -2.88277 D6 -0.81814 0.00000 -0.00000 0.00001 0.00001 -0.81813 D7 1.29512 0.00000 0.00001 0.00000 0.00001 1.29513 D8 0.00334 -0.00000 0.00001 -0.00001 -0.00000 0.00334 D9 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D10 -0.01072 0.00000 -0.00001 0.00001 0.00000 -0.01072 D11 3.13056 0.00000 -0.00000 0.00000 0.00000 3.13056 D12 -0.01168 0.00000 -0.00000 0.00000 0.00000 -0.01168 D13 -3.03080 -0.00000 0.00001 -0.00001 -0.00000 -3.03080 D14 0.00515 -0.00000 -0.00000 0.00000 0.00000 0.00515 D15 -3.12730 -0.00000 0.00000 -0.00000 -0.00000 -3.12730 D16 0.01486 -0.00000 0.00001 -0.00001 -0.00000 0.01485 D17 -3.12644 -0.00000 0.00000 -0.00000 -0.00000 -3.12644 D18 3.02157 0.00000 -0.00000 0.00000 0.00000 3.02158 D19 -0.11972 0.00000 -0.00001 0.00001 0.00000 -0.11972 D20 1.75484 0.00000 -0.00000 0.00001 0.00001 1.75485 D21 -0.35504 -0.00000 -0.00000 0.00001 0.00001 -0.35503 D22 -2.44380 0.00000 0.00000 0.00001 0.00001 -2.44379 D23 -1.23876 0.00000 0.00000 0.00000 0.00001 -1.23875 D24 2.93454 -0.00000 0.00001 0.00000 0.00001 2.93455 D25 0.84578 0.00000 0.00001 -0.00001 0.00001 0.84579 D26 0.01282 -0.00000 -0.00000 0.00000 0.00000 0.01282 D27 -3.07378 0.00000 -0.00000 0.00001 0.00001 -3.07377 D28 -0.01188 0.00000 -0.00000 -0.00000 -0.00000 -0.01189 D29 3.14109 0.00000 0.00001 -0.00000 0.00001 3.14110 D30 1.20703 0.00000 0.00001 -0.00000 0.00001 1.20704 D31 -0.89116 -0.00000 0.00001 -0.00000 0.00001 -0.89115 D32 -2.95705 0.00000 0.00000 0.00001 0.00001 -2.95704 D33 -2.99506 0.00000 0.00001 -0.00000 0.00001 -2.99505 D34 1.18994 0.00000 0.00001 -0.00000 0.00001 1.18995 D35 -0.87595 0.00000 0.00000 0.00001 0.00001 -0.87594 D36 -0.89371 -0.00000 0.00001 -0.00000 0.00001 -0.89370 D37 -2.99189 -0.00000 0.00001 -0.00000 0.00001 -2.99189 D38 1.22540 -0.00000 -0.00000 0.00001 0.00001 1.22541 D39 -0.08503 -0.00000 -0.00003 0.00002 -0.00001 -0.08503 D40 -3.12105 -0.00000 -0.00003 0.00003 -0.00000 -3.12105 D41 1.93259 -0.00000 -0.00003 0.00002 -0.00000 1.93258 D42 -1.10344 -0.00000 -0.00003 0.00003 -0.00000 -1.10344 D43 -2.24588 0.00000 -0.00003 0.00002 -0.00000 -2.24588 D44 1.00128 0.00000 -0.00003 0.00003 -0.00000 1.00128 D45 0.14508 -0.00000 0.00002 -0.00002 0.00000 0.14508 D46 -3.00551 -0.00000 0.00001 -0.00001 0.00000 -3.00551 D47 -1.89508 0.00000 0.00003 -0.00002 0.00000 -1.89508 D48 1.23751 0.00000 0.00002 -0.00001 0.00000 1.23751 D49 2.30389 0.00000 0.00002 -0.00002 0.00000 2.30389 D50 -0.84670 0.00000 0.00001 -0.00001 0.00000 -0.84670 D51 -3.06594 0.00000 -0.00001 0.00001 0.00000 -3.06594 D52 0.01346 0.00000 0.00000 0.00000 0.00001 0.01347 D53 -0.02616 0.00000 -0.00001 0.00001 0.00000 -0.02615 D54 3.05325 0.00000 0.00001 -0.00000 0.00000 3.05325 D55 0.01750 0.00000 0.00004 -0.00003 0.00001 0.01750 D56 3.10868 -0.00000 0.00002 -0.00003 -0.00001 3.10867 D57 -3.01966 0.00000 0.00004 -0.00003 0.00001 -3.01965 D58 0.07153 -0.00000 0.00001 -0.00002 -0.00001 0.07152 D59 3.13623 0.00000 0.00000 0.00000 0.00000 3.13623 D60 -0.04803 0.00000 -0.00000 0.00001 0.00000 -0.04803 D61 0.05471 0.00000 -0.00001 0.00001 0.00000 0.05471 D62 -3.12955 0.00000 -0.00002 0.00002 0.00000 -3.12954 D63 -3.10513 -0.00000 0.00000 -0.00001 -0.00001 -3.10513 D64 0.07862 -0.00000 0.00001 -0.00002 -0.00001 0.07862 D65 0.07973 -0.00000 0.00001 -0.00001 -0.00000 0.07973 D66 -3.01970 -0.00000 0.00002 -0.00002 -0.00000 -3.01971 D67 -0.03498 -0.00000 -0.00000 0.00000 -0.00000 -0.03499 D68 3.06239 -0.00000 -0.00001 0.00001 -0.00000 3.06239 D69 3.04969 -0.00000 -0.00003 0.00002 -0.00001 3.04968 D70 -0.04034 0.00000 -0.00001 0.00002 0.00001 -0.04033 D71 0.06211 0.00000 -0.00002 0.00002 0.00000 0.06211 D72 3.14120 -0.00000 -0.00002 0.00002 -0.00000 3.14120 D73 -3.07063 0.00000 -0.00001 0.00001 0.00000 -3.07063 D74 0.00846 -0.00000 -0.00001 0.00001 -0.00000 0.00846 D75 0.00555 0.00000 0.00001 -0.00000 0.00000 0.00555 D76 3.13511 0.00000 -0.00000 -0.00000 -0.00001 3.13510 D77 -3.12250 0.00000 0.00002 0.00000 0.00002 -3.12248 D78 0.00706 0.00000 0.00001 0.00000 0.00001 0.00707 D79 -3.01372 0.00000 0.00017 0.00002 0.00019 -3.01353 D80 0.12522 0.00000 0.00017 0.00002 0.00019 0.12541 D81 0.14055 0.00000 0.00018 0.00002 0.00020 0.14076 D82 -3.00368 0.00000 0.00018 0.00002 0.00020 -3.00348 D83 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D84 0.01121 0.00000 0.00002 0.00000 0.00002 0.01123 D85 0.00352 0.00000 0.00000 0.00000 0.00001 0.00353 D86 -3.12773 0.00000 0.00002 0.00000 0.00002 -3.12771 D87 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D88 0.00102 0.00000 -0.00000 0.00000 0.00000 0.00102 D89 -0.00329 -0.00000 -0.00000 -0.00000 -0.00001 -0.00330 D90 3.14002 -0.00000 -0.00000 0.00000 -0.00000 3.14002 D91 -0.00143 0.00000 -0.00000 0.00000 -0.00000 -0.00143 D92 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.13004 -0.00000 -0.00001 -0.00000 -0.00001 3.13003 D94 -0.00804 -0.00000 -0.00001 -0.00000 -0.00001 -0.00805 D95 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D96 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D97 3.13716 -0.00000 -0.00001 -0.00000 -0.00001 3.13715 D98 -0.00277 -0.00000 -0.00001 -0.00000 -0.00001 -0.00278 D99 0.00117 0.00000 0.00000 0.00000 0.00000 0.00117 D100 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D101 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D102 -0.00182 0.00000 0.00000 -0.00000 0.00000 -0.00182 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13930 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000729 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-8.414650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180747 5.337690 7.760631 2 9 0 -0.065017 7.398027 1.233569 3 9 0 2.940614 10.139684 4.857110 4 8 0 2.665472 5.910305 5.075229 5 1 0 1.717424 5.731123 5.008947 6 7 0 4.866237 6.190541 1.581920 7 7 0 4.824305 8.209370 2.603235 8 7 0 4.673033 7.214992 3.505974 9 7 0 1.849744 7.718196 8.777636 10 7 0 -0.031436 9.146170 15.999713 11 6 0 4.939520 7.543267 1.469127 12 6 0 4.689525 6.023343 2.879922 13 6 0 4.375232 7.505695 4.883337 14 6 0 2.864888 7.303852 5.167554 15 6 0 2.033124 8.086935 4.104918 16 6 0 1.298516 7.379790 3.149887 17 6 0 0.637604 8.089889 2.156430 18 6 0 0.642059 9.487229 2.121375 19 6 0 1.402788 10.181213 3.048273 20 6 0 2.095013 9.476763 3.997507 21 6 0 2.499144 7.834635 6.495960 22 6 0 2.164186 7.109681 7.622597 23 6 0 1.772821 5.494258 9.386727 24 6 0 1.638340 6.841902 9.765001 25 6 0 1.282502 7.313143 11.110313 26 6 0 1.203437 6.432822 12.198611 27 6 0 0.864594 6.900121 13.459564 28 6 0 0.601193 8.264391 13.645030 29 6 0 0.680081 9.154650 12.563962 30 6 0 1.019261 8.676866 11.308312 31 6 0 0.252356 8.750491 14.943623 32 1 0 5.090043 8.052323 0.526835 33 1 0 4.570638 5.088821 3.407278 34 1 0 1.273397 6.296785 3.124851 35 1 0 0.010091 9.985015 1.384894 36 1 0 2.496331 8.912507 6.617723 37 1 0 1.634439 4.615748 10.003540 38 1 0 1.414711 5.375924 12.075018 39 1 0 0.805951 6.217295 14.300488 40 1 0 0.474816 10.209386 12.714416 41 1 0 1.082875 9.355009 10.464256 42 1 0 4.665027 8.536276 5.075384 43 1 0 4.939375 6.833874 5.534321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203540 0.000000 3 F 5.662771 5.447986 0.000000 4 O 2.788231 4.942392 4.243928 0.000000 5 H 2.818018 4.495458 4.577625 0.967106 0.000000 6 N 6.790853 5.088874 5.480021 4.138249 4.676601 7 N 6.467897 5.141959 3.514876 4.007121 4.645629 8 N 5.276160 5.257988 3.657959 2.862703 3.632687 9 N 2.609726 7.789850 4.735412 4.200202 4.262509 10 N 9.342416 14.869302 11.574876 11.708479 11.641219 11 C 7.215152 5.012182 4.713325 4.565285 5.118211 12 C 5.530408 5.215928 4.890013 2.988133 3.667632 13 C 4.218392 5.748757 2.999452 2.346352 3.198253 14 C 3.325341 4.906063 2.853778 1.410767 1.953281 15 C 4.576503 3.622352 2.367089 2.465580 2.542987 16 C 5.119323 2.351984 3.637047 2.781169 2.519859 17 C 6.431404 1.350564 4.098680 4.169199 3.855728 18 C 7.168503 2.377587 3.632257 5.061011 4.858272 19 C 6.802298 3.632316 2.374558 4.893217 4.873042 20 C 5.594674 4.077527 1.376017 3.769155 3.898128 21 C 2.817002 5.870121 2.862512 2.397746 2.692036 22 C 1.777436 6.772900 4.175126 2.859873 2.988509 23 C 1.683777 8.571813 6.592507 4.422549 4.384534 24 C 2.564051 8.717571 6.054641 4.890485 4.884684 25 C 3.991194 9.968605 7.059832 6.348449 6.318118 26 C 4.674411 11.080287 8.405728 7.290621 7.242088 27 C 6.054030 12.271391 9.423738 8.632495 8.573610 28 C 6.759195 12.459486 9.285319 9.123840 9.068922 29 C 6.316104 11.489940 8.091717 8.399326 8.359119 30 C 5.008511 10.213302 6.888356 7.015354 6.989051 31 C 8.182987 13.780257 10.530638 10.548697 10.486220 32 H 8.255971 5.244256 5.265777 5.581637 6.070573 33 H 4.972444 5.616649 5.501837 2.662058 3.334475 34 H 4.820125 2.565353 4.533013 2.427182 2.016668 35 H 8.182872 2.592498 4.546226 6.105152 5.843316 36 H 3.766318 6.151688 2.191599 3.379514 3.649118 37 H 2.418738 9.356368 7.661965 5.198765 5.118291 38 H 4.382032 11.127242 8.781799 7.130709 7.081466 39 H 6.740437 13.149034 10.446019 9.415810 9.348791 40 H 7.154272 11.832372 8.235429 9.035389 8.998509 41 H 4.965255 9.505420 5.958774 6.588794 6.579939 42 H 4.859337 6.199070 2.364775 3.300597 4.069601 43 H 3.847734 6.622589 3.921995 2.496874 3.445729 6 7 8 9 10 6 N 0.000000 7 N 2.262856 0.000000 8 N 2.188335 1.351521 0.000000 9 N 7.950553 6.871135 6.001216 0.000000 10 N 15.511147 14.280106 13.489069 7.598443 0.000000 11 C 1.359397 1.320291 2.080270 7.936725 15.440777 12 C 1.320603 2.207586 1.346195 6.761650 14.288752 13 C 3.587488 2.428104 1.438861 4.646376 12.069950 14 C 4.254601 3.351867 2.457261 3.772915 11.363031 15 C 4.241269 3.171867 2.843965 4.690830 12.119015 16 C 4.074490 3.663089 3.397252 5.664797 13.038669 17 C 4.671073 4.212170 4.344122 6.741498 13.899634 18 C 5.385428 4.399579 4.830002 6.992409 13.898855 19 C 5.483715 3.974041 4.438745 6.252345 13.071653 20 C 4.930923 3.316522 3.464592 5.099249 12.193605 21 C 5.696838 4.549737 3.748302 2.375147 9.921959 22 C 6.680994 5.786151 4.822032 1.342862 8.896297 23 C 8.424313 7.918280 6.779042 2.307122 7.766813 24 C 8.820794 7.956836 6.965916 1.336964 6.853424 25 C 10.241761 9.258400 8.326543 2.434587 5.384482 26 C 11.233385 10.408557 9.392116 3.711196 4.830687 27 C 12.553687 11.629846 10.661956 4.853887 3.507130 28 C 12.961870 11.821968 10.976410 5.054575 2.592737 29 C 12.120854 10.829785 10.087274 4.215184 3.508662 30 C 10.750988 9.511849 8.738627 2.830737 4.830471 31 C 14.365805 13.171208 12.357992 6.452649 1.162938 32 H 2.151634 2.099219 3.122546 8.870564 16.335116 33 H 2.152463 3.232438 2.130922 6.569446 14.007518 34 H 3.911575 4.066819 3.542016 5.857180 13.250798 35 H 6.165955 5.273891 5.823661 7.948297 14.638931 36 H 6.195552 4.693610 4.159636 2.551407 9.719359 37 H 9.156865 8.823485 7.629383 3.342811 7.697659 38 H 11.076179 10.457936 9.350260 4.067951 5.631103 39 H 13.350978 12.527620 11.509616 5.817569 3.488107 40 H 12.624111 11.187230 10.553996 4.857437 3.489970 41 H 10.159900 8.781027 8.117056 2.472232 5.650362 42 H 4.212748 2.498751 2.051561 4.722472 11.906708 43 H 4.005084 3.239829 2.080957 4.565845 11.814402 11 12 13 14 15 11 C 0.000000 12 C 2.088782 0.000000 13 C 3.460731 2.511935 0.000000 14 C 4.247326 3.194099 1.550051 0.000000 15 C 3.961074 3.579874 2.535595 1.560207 0.000000 16 C 4.013550 3.662209 3.533678 2.555439 1.397064 17 C 4.390633 4.605661 4.663385 3.826946 2.396683 18 C 4.761573 5.381067 5.048909 4.357443 2.798272 19 C 4.686249 5.302722 4.400145 3.861126 2.428955 20 C 4.268762 4.461681 3.141528 2.585200 1.395346 21 C 5.595478 4.599378 2.495688 1.476537 2.449064 22 C 6.764293 5.481828 3.542471 2.560453 3.653254 23 C 8.770108 7.150217 5.576643 4.718968 5.889587 24 C 8.956072 7.575229 5.635765 4.780621 5.808830 25 C 10.314029 9.000596 6.955379 6.149831 7.087859 26 C 11.415482 9.957834 8.045159 7.277010 8.302550 27 C 12.680269 11.283956 9.286709 8.539414 9.501757 28 C 12.945798 11.731338 9.570071 8.826921 9.648608 29 C 11.993112 10.938984 8.681314 7.931311 8.632854 30 C 10.651903 9.568165 7.342649 6.557470 7.298275 31 C 14.317435 13.139966 10.943354 10.222016 11.004043 32 H 1.081532 3.132762 4.448468 5.200750 4.706234 33 H 3.149096 1.079615 2.838699 3.303713 3.989281 34 H 4.211364 3.435795 3.764985 2.778428 2.177694 35 H 5.501681 6.310869 6.118871 5.444907 3.885087 36 H 5.861060 5.208505 2.918473 2.196951 2.685203 37 H 9.608856 7.877868 6.486927 5.668039 6.855788 38 H 11.384488 9.782298 8.063553 7.316623 8.441238 39 H 13.545790 12.064373 10.152955 9.424983 10.437967 40 H 12.389443 11.489300 9.156910 8.432657 9.003143 41 H 9.953314 9.034935 6.738415 5.952971 6.553790 42 H 3.750533 3.336987 1.087640 2.183544 2.840884 43 H 4.126625 2.786614 1.092420 2.158448 3.472701 16 17 18 19 20 16 C 0.000000 17 C 1.388525 0.000000 18 C 2.435173 1.397786 0.000000 19 C 2.805203 2.398859 1.385446 0.000000 20 C 2.397950 2.727091 2.372985 1.369843 0.000000 21 C 3.583937 4.728849 5.031583 4.312189 3.016981 22 C 4.563713 5.759361 6.183288 5.562237 4.330027 23 C 6.532869 7.765514 8.367065 7.891798 6.708789 24 C 6.645641 7.774915 8.149561 7.504727 6.357282 25 C 7.960722 9.010619 9.270266 8.557850 7.478866 26 C 9.098638 10.193696 10.544916 9.890343 8.793099 27 C 10.329947 11.367845 11.631731 10.929327 9.883498 28 C 10.555416 11.489982 11.588426 10.798519 9.837481 29 C 9.599865 10.461943 10.447951 9.598150 8.688495 30 C 8.265609 9.178624 9.230319 8.404666 7.432694 31 C 11.919123 12.810040 12.849308 12.036188 11.123862 32 H 4.659225 4.741435 4.938225 4.948300 4.800500 33 H 4.002696 5.102919 6.035998 6.008045 5.072585 34 H 1.083586 2.134782 3.403599 3.887336 3.398359 35 H 3.400358 2.140221 1.090679 2.178285 3.380972 36 H 3.976162 4.902519 4.897527 3.942895 2.710160 37 H 7.397657 8.639471 9.319049 8.910881 7.740415 38 H 9.148057 10.312511 10.796982 10.226098 9.084375 39 H 11.221850 12.288739 12.611508 11.944924 10.882887 40 H 10.008263 10.769858 10.618946 9.710626 8.896420 41 H 7.579445 8.415388 8.355565 7.468719 6.546608 42 H 4.047023 4.993965 5.080822 4.178181 2.941310 43 H 4.386275 5.611858 6.095524 5.467409 4.175770 21 22 23 24 25 21 C 0.000000 22 C 1.380965 0.000000 23 C 3.789649 2.423822 0.000000 24 C 3.523227 2.222187 1.406173 0.000000 25 C 4.800461 3.603183 2.553332 1.469201 0.000000 26 C 6.013665 4.724520 3.018575 2.505782 1.402002 27 C 7.213657 5.983563 4.403331 3.775164 2.421613 28 C 7.409190 6.328191 5.213395 4.260724 2.791745 29 C 6.470864 5.549915 4.968639 3.755162 2.422221 30 C 5.104717 4.165503 3.793327 2.476319 1.402939 31 C 8.789190 7.742401 6.617701 5.690500 4.221544 32 H 6.510807 7.732985 9.800273 9.935950 11.271814 33 H 4.622828 5.257737 6.614074 7.217500 8.665806 34 H 3.902796 4.656611 6.332817 6.672476 8.049887 35 H 6.078036 7.198376 9.343632 9.097063 10.165713 36 H 1.084732 2.090520 4.458170 3.863796 4.920845 37 H 4.838601 3.488441 1.082307 2.238901 2.936792 38 H 6.192507 4.836495 2.714619 2.745046 2.168168 39 H 8.148211 6.872800 5.059908 4.653348 3.406641 40 H 6.957481 6.195867 5.915299 4.625233 3.407892 41 H 4.479367 3.779650 4.067246 2.667059 2.150921 42 H 2.683540 3.844174 6.017176 5.833031 7.025518 43 H 2.807312 3.484056 5.163591 5.366149 6.685366 26 27 28 29 30 26 C 0.000000 27 C 1.386789 0.000000 28 C 2.410284 1.401788 0.000000 29 C 2.795663 2.432909 1.402673 0.000000 30 C 2.421216 2.794392 2.409391 1.385633 0.000000 31 C 3.716347 2.449722 1.429799 2.451342 3.716054 32 H 12.408016 13.654211 13.866571 12.866831 11.541299 33 H 9.509570 10.865726 11.430324 10.747663 9.376176 34 H 9.075050 10.360377 10.723688 9.880093 8.526336 35 H 11.444590 12.491773 12.394389 11.229869 10.060015 36 H 6.242334 7.315945 7.307164 6.222151 4.923301 37 H 2.881989 4.213683 5.257437 5.297943 4.309704 38 H 1.084871 2.131378 3.386737 3.880402 3.411808 39 H 2.149961 1.084825 2.159202 3.414589 3.879189 40 H 3.880642 3.414441 2.159865 1.085006 2.149923 41 H 3.400251 3.878916 3.396879 2.147360 1.084600 42 H 8.194358 9.349586 9.488282 8.505351 7.222241 43 H 7.650546 8.911661 9.308588 8.540694 7.218233 31 32 33 34 35 31 C 0.000000 32 H 15.222827 0.000000 33 H 12.850784 4.165223 0.000000 34 H 12.113900 4.939472 3.522888 0.000000 35 H 13.616971 5.502497 6.990089 4.269243 0.000000 36 H 8.624517 6.675790 5.406503 4.531856 5.891872 37 H 6.588678 10.656416 7.235726 7.090317 10.283414 38 H 4.579047 12.410952 9.228869 8.998525 11.725845 39 H 2.671549 14.540781 11.580516 11.185691 13.477451 40 H 2.673430 13.209481 11.385024 10.387779 11.341269 41 H 4.595644 10.793828 8.953535 7.953357 9.164201 42 H 10.812017 4.593925 3.830983 4.508109 6.114490 43 H 10.685343 5.155797 2.775876 4.419661 7.172536 36 37 38 39 40 36 H 0.000000 37 H 5.537938 0.000000 38 H 6.592374 2.217469 0.000000 39 H 8.315434 4.659947 2.455852 0.000000 40 H 6.552717 6.323161 4.965338 4.308372 0.000000 41 H 4.121830 4.793441 4.305553 4.963730 2.482523 42 H 2.687676 6.988685 8.339500 10.265120 8.871978 43 H 3.385697 5.984698 7.571631 9.711388 9.103853 41 42 43 41 H 0.000000 42 H 6.522429 0.000000 43 H 6.747813 1.784394 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400701 0.0577805 0.0549531 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1526692583 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1079043468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= -0.000165 0.000091 -0.000047 Rot= 1.000000 -0.000002 0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3308 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1951 10. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.59122607 A.U. after 6 cycles NFock= 6 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 -0.000000417 -0.000000251 -0.000000097 2 9 -0.000000043 0.000001143 -0.000000039 3 9 0.000000624 0.000000110 0.000000510 4 8 -0.000000557 -0.000000034 -0.000000043 5 1 -0.000000106 0.000000398 -0.000000347 6 7 -0.000000116 0.000000034 -0.000000310 7 7 0.000000274 -0.000000116 -0.000000168 8 7 -0.000000015 -0.000000136 0.000000087 9 7 0.000000215 -0.000000010 -0.000000255 10 7 0.000000454 -0.000000725 0.000000398 11 6 -0.000000196 0.000000672 -0.000000018 12 6 -0.000000512 0.000000074 -0.000000245 13 6 -0.000000319 -0.000000255 -0.000000184 14 6 -0.000000215 0.000000538 0.000000539 15 6 0.000000123 0.000000419 -0.000000020 16 6 0.000000209 0.000001106 -0.000000053 17 6 -0.000000120 0.000000748 -0.000000209 18 6 0.000000478 0.000001189 0.000000493 19 6 0.000000591 0.000000383 0.000000528 20 6 0.000000186 0.000000341 0.000000059 21 6 0.000000154 -0.000000278 -0.000000542 22 6 -0.000000142 -0.000000043 -0.000000189 23 6 -0.000000428 -0.000000030 -0.000000548 24 6 -0.000000222 -0.000000616 0.000000548 25 6 -0.000000095 -0.000000275 0.000000034 26 6 -0.000000103 -0.000000568 -0.000000404 27 6 -0.000000245 -0.000000376 0.000000216 28 6 0.000000359 -0.000000720 0.000000103 29 6 0.000000276 -0.000000332 0.000000337 30 6 0.000000256 -0.000000617 0.000000039 31 6 0.000000045 -0.000000875 -0.000000087 32 1 0.000000064 0.000000259 0.000000017 33 1 -0.000000509 0.000000096 -0.000000194 34 1 -0.000000406 0.000000661 -0.000000098 35 1 0.000000367 0.000001073 0.000000278 36 1 0.000000255 -0.000000000 0.000000148 37 1 -0.000000572 -0.000000351 -0.000000469 38 1 -0.000000454 -0.000000607 -0.000000248 39 1 -0.000000230 -0.000000733 -0.000000235 40 1 0.000000567 -0.000000511 0.000000352 41 1 0.000000363 -0.000000254 0.000000249 42 1 0.000000240 -0.000000245 0.000000074 43 1 -0.000000080 -0.000000289 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001189 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000102 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 26 28 DE= -5.23D-11 DEPred=-8.41D-11 R= 6.21D-01 Trust test= 6.21D-01 RLast= 3.98D-04 DXMaxT set to 3.84D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00336 0.00541 0.00715 0.01129 Eigenvalues --- 0.01289 0.01445 0.01560 0.01573 0.01795 Eigenvalues --- 0.01822 0.01844 0.01896 0.02017 0.02062 Eigenvalues --- 0.02074 0.02123 0.02128 0.02135 0.02165 Eigenvalues --- 0.02167 0.02181 0.02195 0.02200 0.02231 Eigenvalues --- 0.02276 0.02327 0.02410 0.02445 0.02478 Eigenvalues --- 0.02547 0.03712 0.04518 0.05328 0.05484 Eigenvalues --- 0.05648 0.06483 0.06632 0.07089 0.07449 Eigenvalues --- 0.07964 0.08447 0.09180 0.11982 0.12755 Eigenvalues --- 0.15169 0.15603 0.15845 0.15918 0.15972 Eigenvalues --- 0.16000 0.16001 0.16007 0.16021 0.16099 Eigenvalues --- 0.16129 0.16684 0.19650 0.21133 0.22042 Eigenvalues --- 0.22938 0.23094 0.23334 0.23709 0.23908 Eigenvalues --- 0.24041 0.24469 0.24709 0.24793 0.24969 Eigenvalues --- 0.25043 0.25478 0.25875 0.25962 0.26243 Eigenvalues --- 0.26915 0.29547 0.32987 0.33818 0.34339 Eigenvalues --- 0.34553 0.34910 0.35019 0.35258 0.35297 Eigenvalues --- 0.35312 0.35383 0.35405 0.35577 0.35741 Eigenvalues --- 0.35841 0.36034 0.36401 0.37244 0.40017 Eigenvalues --- 0.40922 0.41183 0.41280 0.41679 0.42345 Eigenvalues --- 0.43569 0.44111 0.44649 0.45146 0.45473 Eigenvalues --- 0.45949 0.46518 0.46622 0.46959 0.48455 Eigenvalues --- 0.48905 0.51458 0.51886 0.52280 0.52943 Eigenvalues --- 0.53789 0.54400 0.54943 0.56517 0.57639 Eigenvalues --- 0.60026 0.67140 1.26197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.70413299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72851 0.27149 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35887 0.00000 -0.00000 0.00000 0.00000 3.35887 R2 3.18188 -0.00000 -0.00000 -0.00000 -0.00000 3.18188 R3 2.55220 0.00000 -0.00000 0.00000 -0.00000 2.55220 R4 2.60029 0.00000 -0.00000 0.00000 0.00000 2.60029 R5 1.82757 -0.00000 0.00000 -0.00000 -0.00000 1.82757 R6 2.66596 0.00000 -0.00000 0.00000 0.00000 2.66596 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49558 0.00000 -0.00000 0.00000 0.00000 2.49558 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54394 -0.00000 -0.00000 -0.00000 -0.00000 2.54394 R12 2.71905 0.00000 -0.00000 0.00000 0.00000 2.71905 R13 2.53764 0.00000 -0.00000 0.00000 -0.00000 2.53764 R14 2.52650 0.00000 0.00000 0.00000 0.00000 2.52650 R15 2.19763 0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92917 -0.00000 -0.00000 0.00000 -0.00000 2.92917 R19 2.05534 0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06437 0.00000 0.00000 0.00000 0.00000 2.06438 R21 2.94836 -0.00000 -0.00000 0.00000 -0.00000 2.94836 R22 2.79025 -0.00000 0.00000 -0.00000 -0.00000 2.79025 R23 2.64007 -0.00000 -0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 -0.00000 0.00000 -0.00000 0.00000 2.63682 R25 2.62393 -0.00000 0.00000 -0.00000 0.00000 2.62393 R26 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R27 2.64143 0.00000 -0.00000 0.00000 0.00000 2.64143 R28 2.61811 0.00000 -0.00000 0.00000 -0.00000 2.61811 R29 2.06108 0.00000 0.00000 -0.00000 0.00000 2.06108 R30 2.58863 -0.00000 0.00000 -0.00000 -0.00000 2.58863 R31 2.60965 0.00000 -0.00000 0.00000 0.00000 2.60965 R32 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04526 -0.00000 -0.00000 0.00000 -0.00000 2.04526 R35 2.77639 0.00000 0.00000 0.00000 0.00000 2.77639 R36 2.64940 -0.00000 0.00000 -0.00000 0.00000 2.64940 R37 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R39 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R40 2.64900 -0.00000 -0.00000 -0.00000 -0.00000 2.64900 R41 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R42 2.65067 -0.00000 -0.00000 0.00000 -0.00000 2.65067 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 0.00000 -0.00000 0.00000 0.00000 2.61847 R45 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 0.00000 -0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.90294 0.00000 -0.00000 0.00000 0.00000 1.90294 A3 1.78723 -0.00000 -0.00000 0.00000 -0.00000 1.78723 A4 1.78475 0.00000 -0.00000 0.00000 0.00000 1.78475 A5 1.91695 -0.00000 0.00000 -0.00000 -0.00000 1.91695 A6 2.11053 0.00000 -0.00000 0.00000 0.00000 2.11054 A7 2.24792 -0.00000 -0.00000 0.00000 -0.00000 2.24792 A8 1.95545 0.00000 0.00000 0.00000 0.00000 1.95545 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 0.00000 -0.00000 0.00000 -0.00000 2.15096 A11 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92481 A13 2.21985 0.00000 -0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92931 0.00000 -0.00000 0.00000 0.00000 1.92931 A16 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A17 1.91698 0.00000 -0.00000 0.00000 0.00000 1.91698 A18 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 A19 1.89003 -0.00000 0.00000 -0.00000 0.00000 1.89003 A20 1.91761 -0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82798 0.00000 0.00000 -0.00000 -0.00000 1.82798 A22 1.95611 0.00000 -0.00000 0.00000 0.00000 1.95612 A23 1.95946 -0.00000 0.00000 -0.00000 -0.00000 1.95946 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.93854 0.00000 -0.00000 0.00000 0.00000 1.93854 A26 1.87578 0.00000 0.00000 -0.00000 -0.00000 1.87578 A27 2.08502 0.00000 -0.00000 0.00000 0.00000 2.08503 A28 2.12787 -0.00000 -0.00000 -0.00000 -0.00000 2.12787 A29 2.06561 0.00000 0.00000 -0.00000 -0.00000 2.06560 A30 2.07205 0.00000 -0.00000 0.00000 0.00000 2.07205 A31 2.13398 -0.00000 0.00000 0.00000 0.00000 2.13398 A32 2.07552 -0.00000 0.00000 -0.00000 -0.00000 2.07552 A33 2.06524 0.00000 -0.00000 0.00000 0.00000 2.06524 A34 2.09051 0.00000 -0.00000 0.00000 0.00000 2.09051 A35 2.12665 -0.00000 0.00000 -0.00000 -0.00000 2.12665 A36 2.07798 0.00000 -0.00000 0.00000 0.00000 2.07798 A37 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A38 2.14278 0.00000 -0.00000 0.00000 0.00000 2.14278 A39 2.07542 0.00000 0.00000 0.00000 0.00000 2.07542 A40 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A41 2.08941 0.00000 0.00000 -0.00000 0.00000 2.08941 A42 2.14498 -0.00000 -0.00000 0.00000 -0.00000 2.14498 A43 2.22101 0.00000 -0.00000 0.00000 0.00000 2.22101 A44 2.04748 -0.00000 0.00000 -0.00000 -0.00000 2.04748 A45 2.01466 -0.00000 -0.00000 -0.00000 -0.00000 2.01466 A46 1.96833 -0.00000 -0.00000 -0.00000 -0.00000 1.96833 A47 2.19500 0.00000 -0.00000 0.00000 0.00000 2.19500 A48 2.11839 0.00000 0.00000 -0.00000 0.00000 2.11839 A49 1.95205 0.00000 0.00000 0.00000 0.00000 1.95205 A50 2.10120 -0.00000 -0.00000 -0.00000 -0.00000 2.10120 A51 2.22986 -0.00000 0.00000 -0.00000 0.00000 2.22986 A52 1.99804 -0.00000 -0.00000 -0.00000 -0.00000 1.99804 A53 2.09938 0.00000 -0.00000 0.00000 -0.00000 2.09938 A54 2.18571 0.00000 0.00000 0.00000 0.00000 2.18571 A55 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A56 2.07882 -0.00000 -0.00000 -0.00000 -0.00000 2.07882 A57 2.08314 -0.00000 -0.00000 0.00000 -0.00000 2.08313 A58 2.10367 -0.00000 0.00000 -0.00000 0.00000 2.10367 A59 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A60 2.07082 -0.00000 -0.00000 -0.00000 -0.00000 2.07082 A61 2.08766 0.00000 0.00000 -0.00000 0.00000 2.08766 A62 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A63 2.09424 0.00000 -0.00000 0.00000 0.00000 2.09425 A64 2.10036 0.00000 -0.00000 0.00000 -0.00000 2.10036 A65 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A66 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A67 2.08672 -0.00000 0.00000 -0.00000 -0.00000 2.08672 A68 2.09378 0.00000 -0.00000 0.00000 0.00000 2.09378 A69 2.10268 0.00000 -0.00000 0.00000 -0.00000 2.10268 A70 2.10482 0.00000 0.00000 0.00000 0.00000 2.10482 A71 2.07937 -0.00000 -0.00000 0.00000 -0.00000 2.07937 A72 2.09900 -0.00000 -0.00000 -0.00000 -0.00000 2.09900 A73 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14156 D1 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D2 3.07555 0.00000 0.00000 0.00000 0.00000 3.07555 D3 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D4 3.13064 -0.00000 0.00001 -0.00000 0.00000 3.13064 D5 -2.88277 0.00000 -0.00000 0.00002 0.00001 -2.88276 D6 -0.81813 -0.00000 -0.00000 0.00002 0.00001 -0.81811 D7 1.29513 0.00000 -0.00000 0.00002 0.00001 1.29514 D8 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D9 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D10 -0.01072 -0.00000 -0.00000 -0.00000 -0.00000 -0.01072 D11 3.13056 -0.00000 -0.00000 0.00000 0.00000 3.13056 D12 -0.01168 0.00000 -0.00000 0.00000 0.00000 -0.01168 D13 -3.03080 0.00000 0.00000 0.00000 0.00000 -3.03080 D14 0.00515 -0.00000 -0.00000 -0.00000 -0.00000 0.00515 D15 -3.12730 0.00000 0.00000 -0.00000 0.00000 -3.12730 D16 0.01485 0.00000 0.00000 0.00000 0.00000 0.01485 D17 -3.12644 -0.00000 0.00000 -0.00000 -0.00000 -3.12644 D18 3.02158 0.00000 -0.00000 -0.00000 -0.00000 3.02157 D19 -0.11972 -0.00000 -0.00000 -0.00000 -0.00000 -0.11972 D20 1.75485 0.00000 -0.00000 0.00000 0.00000 1.75485 D21 -0.35503 -0.00000 -0.00000 0.00000 -0.00000 -0.35503 D22 -2.44379 0.00000 -0.00000 0.00000 0.00000 -2.44379 D23 -1.23875 0.00000 -0.00000 0.00000 0.00000 -1.23875 D24 2.93455 -0.00000 -0.00000 0.00000 0.00000 2.93455 D25 0.84579 0.00000 -0.00000 0.00000 0.00000 0.84579 D26 0.01282 -0.00000 -0.00000 -0.00000 -0.00000 0.01282 D27 -3.07377 -0.00000 -0.00000 -0.00000 -0.00000 -3.07378 D28 -0.01189 0.00000 0.00000 0.00000 0.00000 -0.01188 D29 3.14110 0.00000 -0.00000 0.00000 -0.00000 3.14110 D30 1.20704 0.00000 -0.00000 0.00000 0.00000 1.20704 D31 -0.89115 0.00000 -0.00000 0.00000 0.00000 -0.89115 D32 -2.95704 0.00000 -0.00000 0.00000 0.00000 -2.95704 D33 -2.99505 0.00000 -0.00000 0.00000 0.00000 -2.99505 D34 1.18995 -0.00000 -0.00000 0.00000 0.00000 1.18995 D35 -0.87594 -0.00000 -0.00000 0.00000 0.00000 -0.87594 D36 -0.89370 -0.00000 -0.00000 0.00000 0.00000 -0.89370 D37 -2.99189 -0.00000 -0.00000 0.00000 -0.00000 -2.99189 D38 1.22541 -0.00000 -0.00000 0.00000 -0.00000 1.22541 D39 -0.08503 0.00000 0.00000 -0.00000 -0.00000 -0.08503 D40 -3.12105 -0.00000 0.00000 -0.00000 -0.00000 -3.12106 D41 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 D42 -1.10344 -0.00000 0.00000 -0.00000 -0.00000 -1.10344 D43 -2.24588 0.00000 0.00000 -0.00000 0.00000 -2.24588 D44 1.00128 -0.00000 0.00000 -0.00000 0.00000 1.00128 D45 0.14508 -0.00000 -0.00000 -0.00001 -0.00001 0.14507 D46 -3.00551 -0.00000 -0.00000 -0.00001 -0.00001 -3.00552 D47 -1.89508 -0.00000 -0.00000 -0.00001 -0.00001 -1.89509 D48 1.23751 -0.00000 -0.00000 -0.00001 -0.00001 1.23751 D49 2.30389 0.00000 -0.00000 -0.00001 -0.00001 2.30388 D50 -0.84670 0.00000 -0.00000 -0.00001 -0.00001 -0.84671 D51 -3.06594 0.00000 -0.00000 0.00000 -0.00000 -3.06594 D52 0.01347 0.00000 -0.00000 0.00000 0.00000 0.01347 D53 -0.02615 -0.00000 -0.00000 0.00000 -0.00000 -0.02615 D54 3.05325 0.00000 -0.00000 0.00000 0.00000 3.05325 D55 0.01750 0.00000 -0.00000 0.00000 0.00000 0.01751 D56 3.10867 0.00000 0.00000 -0.00000 0.00000 3.10868 D57 -3.01965 -0.00000 -0.00000 0.00000 0.00000 -3.01965 D58 0.07152 0.00000 0.00000 -0.00000 0.00000 0.07152 D59 3.13623 0.00000 -0.00000 0.00000 0.00000 3.13623 D60 -0.04803 -0.00000 -0.00000 0.00000 -0.00000 -0.04803 D61 0.05471 -0.00000 -0.00000 -0.00000 -0.00000 0.05471 D62 -3.12954 -0.00000 -0.00000 -0.00000 -0.00000 -3.12955 D63 -3.10513 0.00000 0.00000 -0.00000 0.00000 -3.10513 D64 0.07862 0.00000 0.00000 0.00000 0.00000 0.07862 D65 0.07973 0.00000 0.00000 0.00000 0.00000 0.07973 D66 -3.01971 0.00000 0.00000 0.00000 0.00000 -3.01971 D67 -0.03499 -0.00000 0.00000 -0.00000 -0.00000 -0.03499 D68 3.06239 -0.00000 0.00000 -0.00000 -0.00000 3.06239 D69 3.04968 0.00000 0.00000 -0.00000 -0.00000 3.04968 D70 -0.04033 -0.00000 -0.00000 0.00000 -0.00000 -0.04033 D71 0.06211 -0.00000 -0.00000 -0.00000 -0.00000 0.06211 D72 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D73 -3.07063 -0.00000 -0.00000 -0.00000 -0.00000 -3.07063 D74 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D75 0.00555 0.00000 -0.00000 0.00000 0.00000 0.00555 D76 3.13510 0.00000 0.00000 0.00000 0.00000 3.13510 D77 -3.12248 0.00000 -0.00001 0.00000 -0.00001 -3.12248 D78 0.00707 -0.00000 -0.00000 0.00000 -0.00000 0.00707 D79 -3.01353 -0.00000 -0.00005 -0.00000 -0.00005 -3.01359 D80 0.12541 -0.00000 -0.00005 -0.00000 -0.00005 0.12536 D81 0.14076 -0.00000 -0.00005 0.00000 -0.00005 0.14070 D82 -3.00348 -0.00000 -0.00005 -0.00000 -0.00005 -3.00354 D83 -3.14072 -0.00000 -0.00000 0.00000 -0.00000 -3.14072 D84 0.01123 -0.00000 -0.00001 0.00000 -0.00000 0.01123 D85 0.00353 -0.00000 -0.00000 0.00000 -0.00000 0.00353 D86 -3.12771 -0.00000 -0.00001 0.00000 -0.00001 -3.12771 D87 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D88 0.00102 0.00000 -0.00000 -0.00000 -0.00000 0.00102 D89 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D90 3.14002 -0.00000 0.00000 -0.00000 0.00000 3.14002 D91 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D92 -3.13951 -0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D93 3.13003 0.00000 0.00000 -0.00000 0.00000 3.13003 D94 -0.00805 0.00000 0.00000 -0.00000 0.00000 -0.00805 D95 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D96 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14087 D97 3.13715 0.00000 0.00000 0.00000 0.00000 3.13716 D98 -0.00278 -0.00000 0.00000 -0.00000 0.00000 -0.00278 D99 0.00117 -0.00000 -0.00000 -0.00000 -0.00000 0.00117 D100 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D101 3.14110 0.00000 -0.00000 0.00000 -0.00000 3.14110 D102 -0.00182 0.00000 -0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.325414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180757 5.337689 7.760633 2 9 0 -0.065022 7.397995 1.233580 3 9 0 2.940597 10.139684 4.857107 4 8 0 2.665496 5.910304 5.075234 5 1 0 1.717451 5.731112 5.008943 6 7 0 4.866243 6.190557 1.581915 7 7 0 4.824298 8.209388 2.603228 8 7 0 4.673037 7.215009 3.505969 9 7 0 1.849749 7.718195 8.777636 10 7 0 -0.031433 9.146178 15.999710 11 6 0 4.939513 7.543284 1.469121 12 6 0 4.689538 6.023359 2.879918 13 6 0 4.375239 7.505711 4.883333 14 6 0 2.864898 7.303854 5.167556 15 6 0 2.033123 8.086926 4.104922 16 6 0 1.298518 7.379774 3.149893 17 6 0 0.637595 8.089865 2.156438 18 6 0 0.642035 9.487205 2.121384 19 6 0 1.402761 10.181197 3.048278 20 6 0 2.094997 9.476755 3.997509 21 6 0 2.499152 7.834634 6.495961 22 6 0 2.164194 7.109680 7.622598 23 6 0 1.772825 5.494257 9.386727 24 6 0 1.638341 6.841900 9.765002 25 6 0 1.282500 7.313142 11.110313 26 6 0 1.203370 6.432812 12.198599 27 6 0 0.864527 6.900113 13.459550 28 6 0 0.601191 8.264394 13.645028 29 6 0 0.680143 9.154662 12.563972 30 6 0 1.019322 8.676875 11.308323 31 6 0 0.252355 8.750497 14.943621 32 1 0 5.090028 8.052341 0.526827 33 1 0 4.570661 5.088838 3.407277 34 1 0 1.273409 6.296769 3.124858 35 1 0 0.010057 9.984984 1.384906 36 1 0 2.496334 8.912507 6.617723 37 1 0 1.634445 4.615745 10.003538 38 1 0 1.414590 5.375904 12.074998 39 1 0 0.805833 6.217280 14.300466 40 1 0 0.474928 10.209406 12.714435 41 1 0 1.082985 9.355026 10.464276 42 1 0 4.665025 8.536294 5.075377 43 1 0 4.939391 6.833897 5.534316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203527 0.000000 3 F 5.662771 5.447986 0.000000 4 O 2.788230 4.942394 4.243927 0.000000 5 H 2.818019 4.495451 4.577625 0.967106 0.000000 6 N 6.790859 5.088872 5.480018 4.138249 4.676591 7 N 6.467904 5.141959 3.514875 4.007122 4.645623 8 N 5.276169 5.257988 3.657957 2.862703 3.632681 9 N 2.609726 7.789843 4.735410 4.200202 4.262516 10 N 9.342418 14.869293 11.574870 11.708479 11.641230 11 C 7.215158 5.012182 4.713323 4.565286 5.118202 12 C 5.530416 5.215927 4.890010 2.988133 3.667623 13 C 4.218403 5.748757 2.999450 2.346352 3.198251 14 C 3.325342 4.906063 2.853777 1.410768 1.953281 15 C 4.576497 3.622353 2.367088 2.465581 2.542983 16 C 5.119314 2.351984 3.637046 2.781171 2.519853 17 C 6.431393 1.350564 4.098681 4.169201 3.855721 18 C 7.168492 2.377588 3.632258 5.061013 4.858266 19 C 6.802289 3.632317 2.374558 4.893218 4.873037 20 C 5.594669 4.077528 1.376017 3.769156 3.898125 21 C 2.817003 5.870119 2.862512 2.397746 2.692041 22 C 1.777436 6.772893 4.175125 2.859873 2.988515 23 C 1.683777 8.571797 6.592507 4.422547 4.384536 24 C 2.564052 8.717559 6.054641 4.890485 4.884690 25 C 3.991195 9.968594 7.059831 6.348449 6.318125 26 C 4.674412 11.080254 8.405734 7.290621 7.242086 27 C 6.054031 12.271361 9.423742 8.632495 8.573611 28 C 6.759197 12.459475 9.285316 9.123840 9.068931 29 C 6.316106 11.489949 8.091705 8.399327 8.359136 30 C 5.008512 10.213313 6.888345 7.015354 6.989069 31 C 8.182989 13.780247 10.530634 10.548697 10.486229 32 H 8.255976 5.244256 5.265775 5.581639 6.070564 33 H 4.972452 5.616647 5.501833 2.662056 3.334466 34 H 4.820116 2.565352 4.533012 2.427185 2.016660 35 H 8.182859 2.592499 4.546226 6.105154 5.843309 36 H 3.766318 6.151690 2.191598 3.379514 3.649124 37 H 2.418736 9.356349 7.661964 5.198762 5.118292 38 H 4.382034 11.127194 8.781814 7.130711 7.081457 39 H 6.740438 13.148991 10.446028 9.415810 9.348786 40 H 7.154274 11.832396 8.235410 9.035389 8.998532 41 H 4.965257 9.505452 5.958754 6.588795 6.579965 42 H 4.859348 6.199070 2.364774 3.300597 4.069601 43 H 3.847751 6.622589 3.921992 2.496874 3.445729 6 7 8 9 10 6 N 0.000000 7 N 2.262856 0.000000 8 N 2.188336 1.351521 0.000000 9 N 7.950554 6.871137 6.001219 0.000000 10 N 15.511149 14.280106 13.489071 7.598443 0.000000 11 C 1.359397 1.320291 2.080270 7.936727 15.440777 12 C 1.320603 2.207586 1.346195 6.761653 14.288754 13 C 3.587488 2.428104 1.438862 4.646380 12.069952 14 C 4.254601 3.351868 2.457261 3.772915 11.363031 15 C 4.241268 3.171867 2.843965 4.690826 12.119010 16 C 4.074488 3.663089 3.397251 5.664793 13.038664 17 C 4.671072 4.212171 4.344122 6.741492 13.899625 18 C 5.385429 4.399581 4.830003 6.992401 13.898842 19 C 5.483715 3.974043 4.438745 6.252338 13.071640 20 C 4.930922 3.316523 3.464592 5.099244 12.193597 21 C 5.696838 4.549738 3.748302 2.375147 9.921958 22 C 6.680996 5.786154 4.822035 1.342862 8.896298 23 C 8.424319 7.918287 6.779051 2.307121 7.766816 24 C 8.820800 7.956842 6.965923 1.336965 6.853425 25 C 10.241766 9.258406 8.326549 2.434588 5.384482 26 C 11.233401 10.408577 9.392137 3.711200 4.830687 27 C 12.553702 11.629863 10.661974 4.853889 3.507130 28 C 12.961873 11.821971 10.976414 5.054575 2.592737 29 C 12.120847 10.829773 10.087264 4.215182 3.508662 30 C 10.750980 9.511838 8.738616 2.830733 4.830471 31 C 14.365808 13.171209 12.357995 6.452649 1.162938 32 H 2.151634 2.099219 3.122546 8.870565 16.335115 33 H 2.152464 3.232438 2.130921 6.569447 14.007521 34 H 3.911575 4.066820 3.542017 5.857176 13.250795 35 H 6.165958 5.273895 5.823664 7.948286 14.638914 36 H 6.195550 4.693609 4.159634 2.551407 9.719356 37 H 9.156871 8.823492 7.629392 3.342811 7.697665 38 H 11.076207 10.457971 9.350297 4.067958 5.631102 39 H 13.350999 12.527646 11.509644 5.817573 3.488107 40 H 12.624096 11.187207 10.553975 4.857432 3.489970 41 H 10.159883 8.781001 8.117030 2.472224 5.650361 42 H 4.212748 2.498751 2.051561 4.722477 11.906710 43 H 4.005086 3.239830 2.080957 4.565851 11.814407 11 12 13 14 15 11 C 0.000000 12 C 2.088782 0.000000 13 C 3.460731 2.511935 0.000000 14 C 4.247326 3.194098 1.550051 0.000000 15 C 3.961073 3.579872 2.535595 1.560206 0.000000 16 C 4.013549 3.662207 3.533678 2.555440 1.397064 17 C 4.390633 4.605660 4.663386 3.826946 2.396684 18 C 4.761575 5.381067 5.048910 4.357443 2.798272 19 C 4.686250 5.302722 4.400145 3.861125 2.428955 20 C 4.268762 4.461680 3.141528 2.585199 1.395346 21 C 5.595478 4.599378 2.495689 1.476536 2.449062 22 C 6.764295 5.481830 3.542476 2.560453 3.653250 23 C 8.770115 7.150225 5.576653 4.718969 5.889580 24 C 8.956077 7.575235 5.635774 4.780622 5.808825 25 C 10.314034 9.000602 6.955386 6.149832 7.087854 26 C 11.415499 9.957853 8.045184 7.277016 8.302542 27 C 12.680283 11.283972 9.286730 8.539418 9.501748 28 C 12.945801 11.731343 9.570075 8.826921 9.648604 29 C 11.993102 10.938976 8.681302 7.931306 8.632853 30 C 10.651893 9.568157 7.342636 6.557465 7.298275 31 C 14.317436 13.139969 10.943357 10.222016 11.004038 32 H 1.081532 3.132762 4.448469 5.200751 4.706234 33 H 3.149096 1.079615 2.838698 3.303711 3.989279 34 H 4.211365 3.435795 3.764986 2.778429 2.177695 35 H 5.501685 6.310870 6.118872 5.444907 3.885087 36 H 5.861058 5.208503 2.918470 2.196950 2.685204 37 H 9.608863 7.877876 6.486937 5.668039 6.855780 38 H 11.384518 9.782330 8.063595 7.316635 8.441229 39 H 13.545812 12.064397 10.152985 9.424990 10.437956 40 H 12.389423 11.489284 9.156886 8.432649 9.003144 41 H 9.953292 9.034915 6.738384 5.952962 6.553794 42 H 3.750533 3.336987 1.087640 2.183544 2.840885 43 H 4.126626 2.786615 1.092420 2.158448 3.472701 16 17 18 19 20 16 C 0.000000 17 C 1.388525 0.000000 18 C 2.435173 1.397787 0.000000 19 C 2.805202 2.398859 1.385446 0.000000 20 C 2.397949 2.727091 2.372985 1.369843 0.000000 21 C 3.583935 4.728847 5.031581 4.312186 3.016979 22 C 4.563709 5.759355 6.183280 5.562230 4.330023 23 C 6.532858 7.765501 8.367050 7.891786 6.708781 24 C 6.645634 7.774905 8.149549 7.504717 6.357276 25 C 7.960715 9.010609 9.270253 8.557839 7.478860 26 C 9.098619 10.193671 10.544889 9.890325 8.793092 27 C 10.329930 11.367821 11.631705 10.929309 9.883489 28 C 10.555410 11.489973 11.588413 10.798507 9.837474 29 C 9.599870 10.461949 10.447952 9.598145 8.688489 30 C 8.265615 9.178632 9.230321 8.404662 7.432690 31 C 11.919117 12.810031 12.849294 12.036176 11.123854 32 H 4.659225 4.741435 4.938228 4.948302 4.800501 33 H 4.002694 5.102918 6.035997 6.008044 5.072583 34 H 1.083586 2.134781 3.403598 3.887336 3.398358 35 H 3.400357 2.140220 1.090679 2.178286 3.380972 36 H 3.976164 4.902521 4.897527 3.942895 2.710160 37 H 7.397645 8.639456 9.319032 8.910868 7.740407 38 H 9.148031 10.312475 10.796947 10.226077 9.084369 39 H 11.221827 12.288705 12.611474 11.944902 10.882878 40 H 10.008275 10.769875 10.618956 9.710626 8.896414 41 H 7.579463 8.415412 8.355582 7.468724 6.546606 42 H 4.047023 4.993966 5.080822 4.178182 2.941310 43 H 4.386275 5.611859 6.095525 5.467409 4.175769 21 22 23 24 25 21 C 0.000000 22 C 1.380965 0.000000 23 C 3.789649 2.423822 0.000000 24 C 3.523229 2.222188 1.406173 0.000000 25 C 4.800462 3.603184 2.553333 1.469202 0.000000 26 C 6.013671 4.724523 3.018574 2.505783 1.402002 27 C 7.213661 5.983566 4.403332 3.775165 2.421614 28 C 7.409190 6.328191 5.213398 4.260725 2.791746 29 C 6.470860 5.549913 4.968643 3.755163 2.422221 30 C 5.104712 4.165501 3.793330 2.476319 1.402939 31 C 8.789190 7.742402 6.617704 5.690500 4.221545 32 H 6.510807 7.732987 9.800279 9.935954 11.271817 33 H 4.622826 5.257739 6.614081 7.217506 8.665812 34 H 3.902796 4.656607 6.332806 6.672469 8.049881 35 H 6.078033 7.198367 9.343614 9.097048 10.165696 36 H 1.084732 2.090520 4.458170 3.863797 4.920846 37 H 4.838601 3.488441 1.082307 2.238902 2.936795 38 H 6.192518 4.836502 2.714617 2.745049 2.168168 39 H 8.148218 6.872804 5.059908 4.653349 3.406641 40 H 6.957473 6.195863 5.915303 4.625233 3.407892 41 H 4.479356 3.779645 4.067250 2.667059 2.150920 42 H 2.683541 3.844180 6.017188 5.833041 7.025527 43 H 2.807313 3.484063 5.163608 5.366162 6.685377 26 27 28 29 30 26 C 0.000000 27 C 1.386789 0.000000 28 C 2.410284 1.401788 0.000000 29 C 2.795663 2.432909 1.402673 0.000000 30 C 2.421216 2.794392 2.409391 1.385633 0.000000 31 C 3.716347 2.449722 1.429799 2.451342 3.716053 32 H 12.408032 13.654224 13.866572 12.866821 11.541289 33 H 9.509588 10.865742 11.430328 10.747657 9.376169 34 H 9.075031 10.360360 10.723684 9.880101 8.526345 35 H 11.444557 12.491740 12.394372 11.229869 10.060018 36 H 6.242341 7.315950 7.307163 6.222143 4.923292 37 H 2.881987 4.213684 5.257442 5.297950 4.309711 38 H 1.084870 2.131377 3.386737 3.880402 3.411808 39 H 2.149961 1.084825 2.159202 3.414589 3.879189 40 H 3.880642 3.414440 2.159865 1.085006 2.149923 41 H 3.400251 3.878916 3.396879 2.147360 1.084600 42 H 8.194388 9.349612 9.488287 8.505335 7.222224 43 H 7.650581 8.911691 9.308595 8.540680 7.218217 31 32 33 34 35 31 C 0.000000 32 H 15.222827 0.000000 33 H 12.850788 4.165223 0.000000 34 H 12.113896 4.939473 3.522887 0.000000 35 H 13.616953 5.502502 6.990089 4.269242 0.000000 36 H 8.624515 6.675789 5.406500 4.531858 5.891872 37 H 6.588684 10.656421 7.235734 7.090305 10.283393 38 H 4.579046 12.410980 9.228899 8.998496 11.725800 39 H 2.671549 14.540802 11.580539 11.185667 13.477408 40 H 2.673430 13.209461 11.385009 10.387795 11.341282 41 H 4.595643 10.793807 8.953517 7.953379 9.164222 42 H 10.812020 4.593925 3.830981 4.508111 6.114492 43 H 10.685349 5.155798 2.775876 4.419663 7.172537 36 37 38 39 40 36 H 0.000000 37 H 5.537938 0.000000 38 H 6.592388 2.217459 0.000000 39 H 8.315442 4.659946 2.455851 0.000000 40 H 6.552703 6.323170 4.965338 4.308371 0.000000 41 H 4.121813 4.793450 4.305554 4.963730 2.482522 42 H 2.687673 6.988698 8.339550 10.265157 8.871946 43 H 3.385693 5.984715 7.571690 9.711431 9.103823 41 42 43 41 H 0.000000 42 H 6.522389 0.000000 43 H 6.747774 1.784393 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400698 0.0577805 0.0549532 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1527721988 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1080073044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.000051 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2078 682. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3239 3184. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.59122607 A.U. after 6 cycles NFock= 6 Conv=0.96D-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 -0.000000452 -0.000000113 -0.000000249 2 9 -0.000000024 0.000001230 -0.000000007 3 9 0.000000583 0.000000207 0.000000515 4 8 -0.000000332 0.000000257 -0.000000196 5 1 -0.000000385 0.000000343 -0.000000280 6 7 -0.000000267 0.000000103 -0.000000169 7 7 0.000000172 0.000000065 -0.000000019 8 7 -0.000000074 -0.000000037 -0.000000006 9 7 0.000000061 -0.000000114 -0.000000041 10 7 0.000000386 -0.000000802 0.000000224 11 6 -0.000000099 0.000000371 0.000000092 12 6 -0.000000367 0.000000008 -0.000000328 13 6 -0.000000112 -0.000000155 -0.000000159 14 6 -0.000000140 0.000000039 0.000000281 15 6 0.000000080 0.000000498 -0.000000041 16 6 0.000000022 0.000000747 -0.000000004 17 6 0.000000010 0.000000952 0.000000012 18 6 0.000000401 0.000001029 0.000000401 19 6 0.000000424 0.000000524 0.000000285 20 6 0.000000331 0.000000256 0.000000102 21 6 0.000000126 -0.000000124 -0.000000240 22 6 -0.000000073 -0.000000142 -0.000000060 23 6 -0.000000423 -0.000000159 -0.000000301 24 6 -0.000000157 -0.000000445 0.000000050 25 6 -0.000000042 -0.000000371 -0.000000026 26 6 -0.000000166 -0.000000516 -0.000000279 27 6 -0.000000125 -0.000000553 -0.000000015 28 6 0.000000209 -0.000000661 0.000000063 29 6 0.000000323 -0.000000442 0.000000226 30 6 0.000000247 -0.000000467 0.000000105 31 6 0.000000174 -0.000000716 0.000000229 32 1 0.000000065 0.000000277 0.000000039 33 1 -0.000000517 0.000000016 -0.000000298 34 1 -0.000000314 0.000000677 -0.000000144 35 1 0.000000443 0.000001142 0.000000316 36 1 0.000000257 0.000000007 0.000000183 37 1 -0.000000567 -0.000000328 -0.000000432 38 1 -0.000000416 -0.000000586 -0.000000285 39 1 -0.000000233 -0.000000745 -0.000000179 40 1 0.000000540 -0.000000460 0.000000372 41 1 0.000000357 -0.000000266 0.000000240 42 1 0.000000177 -0.000000205 0.000000100 43 1 -0.000000102 -0.000000341 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001230 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000039 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 26 29 DE= 2.73D-12 DEPred=-1.33D-11 R=-2.06D-01 Trust test=-2.06D-01 RLast= 1.12D-04 DXMaxT set to 1.92D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00326 0.00543 0.00680 0.01118 Eigenvalues --- 0.01290 0.01453 0.01558 0.01572 0.01795 Eigenvalues --- 0.01820 0.01840 0.01896 0.02016 0.02062 Eigenvalues --- 0.02074 0.02122 0.02126 0.02128 0.02165 Eigenvalues --- 0.02166 0.02181 0.02195 0.02200 0.02229 Eigenvalues --- 0.02276 0.02334 0.02413 0.02445 0.02473 Eigenvalues --- 0.02549 0.03744 0.04537 0.05347 0.05486 Eigenvalues --- 0.05639 0.06472 0.06615 0.07094 0.07411 Eigenvalues --- 0.07955 0.08447 0.09178 0.11915 0.12771 Eigenvalues --- 0.15163 0.15587 0.15845 0.15901 0.15969 Eigenvalues --- 0.16000 0.16001 0.16006 0.16021 0.16103 Eigenvalues --- 0.16134 0.16651 0.19429 0.21151 0.22032 Eigenvalues --- 0.22910 0.23076 0.23354 0.23707 0.23875 Eigenvalues --- 0.24040 0.24427 0.24694 0.24786 0.24959 Eigenvalues --- 0.25056 0.25477 0.25873 0.25987 0.26264 Eigenvalues --- 0.26916 0.29510 0.32886 0.33890 0.34374 Eigenvalues --- 0.34579 0.34909 0.35021 0.35265 0.35292 Eigenvalues --- 0.35311 0.35383 0.35413 0.35580 0.35745 Eigenvalues --- 0.35851 0.36045 0.36439 0.37230 0.40138 Eigenvalues --- 0.40936 0.41249 0.41320 0.41684 0.42348 Eigenvalues --- 0.43583 0.44040 0.44642 0.45046 0.45446 Eigenvalues --- 0.45952 0.46542 0.46643 0.46945 0.48433 Eigenvalues --- 0.48915 0.51437 0.51961 0.52299 0.52950 Eigenvalues --- 0.53738 0.54471 0.54932 0.56512 0.57345 Eigenvalues --- 0.60022 0.67306 1.26187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.10606618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68112 0.31888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35887 -0.00000 -0.00000 -0.00000 -0.00000 3.35887 R2 3.18188 -0.00000 0.00000 -0.00000 0.00000 3.18188 R3 2.55220 -0.00000 0.00000 -0.00000 -0.00000 2.55220 R4 2.60029 0.00000 -0.00000 0.00000 0.00000 2.60029 R5 1.82757 0.00000 0.00000 -0.00000 -0.00000 1.82757 R6 2.66596 -0.00000 -0.00000 0.00000 -0.00000 2.66596 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49558 -0.00000 -0.00000 0.00000 -0.00000 2.49558 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54394 0.00000 0.00000 -0.00000 0.00000 2.54394 R12 2.71905 -0.00000 -0.00000 -0.00000 -0.00000 2.71905 R13 2.53764 0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52650 0.00000 -0.00000 0.00000 0.00000 2.52650 R15 2.19763 -0.00000 -0.00000 0.00000 0.00000 2.19763 R16 2.04380 0.00000 -0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92917 -0.00000 0.00000 -0.00000 0.00000 2.92917 R19 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R20 2.06438 0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94836 0.00000 0.00000 0.00000 0.00000 2.94836 R22 2.79025 -0.00000 0.00000 -0.00000 -0.00000 2.79025 R23 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 -0.00000 -0.00000 -0.00000 -0.00000 2.63682 R25 2.62393 0.00000 -0.00000 0.00000 0.00000 2.62393 R26 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R27 2.64143 -0.00000 -0.00000 0.00000 -0.00000 2.64143 R28 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R29 2.06108 0.00000 -0.00000 0.00000 -0.00000 2.06108 R30 2.58863 -0.00000 0.00000 -0.00000 -0.00000 2.58863 R31 2.60965 0.00000 -0.00000 0.00000 0.00000 2.60965 R32 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04526 -0.00000 0.00000 -0.00000 0.00000 2.04526 R35 2.77639 -0.00000 -0.00000 -0.00000 -0.00000 2.77639 R36 2.64940 -0.00000 -0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R39 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R42 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61847 0.00000 -0.00000 0.00000 0.00000 2.61847 R45 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55084 0.00000 0.00000 0.00000 0.00000 1.55084 A2 1.90294 0.00000 -0.00000 0.00000 0.00000 1.90294 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 -0.00000 -0.00000 0.00000 -0.00000 1.78475 A5 1.91695 0.00000 0.00000 -0.00000 0.00000 1.91695 A6 2.11054 -0.00000 -0.00000 -0.00000 -0.00000 2.11054 A7 2.24792 -0.00000 0.00000 -0.00000 -0.00000 2.24792 A8 1.95545 0.00000 -0.00000 0.00000 -0.00000 1.95545 A9 2.01093 0.00000 0.00000 -0.00000 0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 -0.00000 -0.00000 0.00000 -0.00000 1.92481 A13 2.21985 0.00000 -0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92931 -0.00000 -0.00000 -0.00000 -0.00000 1.92931 A16 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A17 1.91698 0.00000 -0.00000 0.00000 0.00000 1.91698 A18 1.92904 0.00000 -0.00000 0.00000 -0.00000 1.92904 A19 1.89003 0.00000 -0.00000 0.00000 0.00000 1.89003 A20 1.91761 -0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82798 0.00000 0.00000 0.00000 0.00000 1.82798 A22 1.95612 0.00000 -0.00000 0.00000 0.00000 1.95612 A23 1.95946 -0.00000 0.00000 -0.00000 -0.00000 1.95946 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.93854 0.00000 -0.00000 0.00000 0.00000 1.93854 A26 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A27 2.08503 0.00000 -0.00000 0.00000 -0.00000 2.08503 A28 2.12787 -0.00000 0.00000 -0.00000 -0.00000 2.12787 A29 2.06560 0.00000 0.00000 -0.00000 0.00000 2.06560 A30 2.07205 0.00000 -0.00000 0.00000 0.00000 2.07205 A31 2.13398 -0.00000 -0.00000 0.00000 0.00000 2.13398 A32 2.07552 -0.00000 0.00000 -0.00000 -0.00000 2.07552 A33 2.06524 0.00000 -0.00000 0.00000 0.00000 2.06524 A34 2.09051 0.00000 -0.00000 0.00000 0.00000 2.09051 A35 2.12665 -0.00000 0.00000 -0.00000 -0.00000 2.12665 A36 2.07798 -0.00000 -0.00000 -0.00000 -0.00000 2.07798 A37 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A38 2.14278 0.00000 -0.00000 0.00000 0.00000 2.14278 A39 2.07542 0.00000 -0.00000 0.00000 0.00000 2.07542 A40 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 A41 2.08941 0.00000 -0.00000 0.00000 0.00000 2.08941 A42 2.14498 -0.00000 0.00000 -0.00000 -0.00000 2.14498 A43 2.22101 0.00000 -0.00000 0.00000 0.00000 2.22101 A44 2.04748 -0.00000 0.00000 -0.00000 0.00000 2.04748 A45 2.01466 -0.00000 0.00000 -0.00000 -0.00000 2.01466 A46 1.96833 -0.00000 0.00000 -0.00000 -0.00000 1.96833 A47 2.19500 0.00000 -0.00000 0.00000 0.00000 2.19500 A48 2.11839 0.00000 -0.00000 -0.00000 -0.00000 2.11839 A49 1.95205 0.00000 -0.00000 0.00000 -0.00000 1.95205 A50 2.10120 -0.00000 0.00000 -0.00000 0.00000 2.10120 A51 2.22986 0.00000 -0.00000 0.00000 -0.00000 2.22986 A52 1.99804 -0.00000 0.00000 -0.00000 0.00000 1.99804 A53 2.09938 -0.00000 0.00000 0.00000 0.00000 2.09938 A54 2.18571 0.00000 -0.00000 0.00000 -0.00000 2.18571 A55 2.12122 0.00000 -0.00000 0.00000 -0.00000 2.12122 A56 2.07882 -0.00000 0.00000 -0.00000 0.00000 2.07882 A57 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A58 2.10367 -0.00000 -0.00000 -0.00000 -0.00000 2.10367 A59 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A60 2.07082 -0.00000 0.00000 -0.00000 0.00000 2.07082 A61 2.08766 0.00000 -0.00000 0.00000 -0.00000 2.08766 A62 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.09425 -0.00000 -0.00000 0.00000 0.00000 2.09425 A64 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A65 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A66 2.09201 0.00000 -0.00000 0.00000 0.00000 2.09201 A67 2.08672 -0.00000 0.00000 -0.00000 -0.00000 2.08672 A68 2.09378 -0.00000 -0.00000 0.00000 -0.00000 2.09378 A69 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A70 2.10482 0.00000 -0.00000 0.00000 -0.00000 2.10482 A71 2.07937 -0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09900 -0.00000 0.00000 -0.00000 0.00000 2.09900 A73 3.14188 0.00000 -0.00000 -0.00000 -0.00000 3.14188 A74 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D1 -0.00817 0.00000 -0.00000 0.00000 0.00000 -0.00817 D2 3.07555 0.00000 -0.00000 0.00000 0.00000 3.07555 D3 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D4 3.13064 -0.00000 -0.00000 -0.00000 -0.00000 3.13064 D5 -2.88276 0.00000 -0.00000 0.00001 0.00000 -2.88276 D6 -0.81811 -0.00000 -0.00000 0.00001 0.00000 -0.81811 D7 1.29514 0.00000 -0.00000 0.00001 0.00000 1.29514 D8 0.00334 0.00000 -0.00000 0.00000 0.00000 0.00334 D9 3.13562 -0.00000 -0.00000 0.00000 -0.00000 3.13562 D10 -0.01072 -0.00000 0.00000 -0.00000 -0.00000 -0.01072 D11 3.13056 -0.00000 -0.00000 -0.00000 -0.00000 3.13056 D12 -0.01168 0.00000 -0.00000 0.00000 0.00000 -0.01168 D13 -3.03080 0.00000 -0.00000 0.00000 0.00000 -3.03080 D14 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D15 -3.12730 0.00000 -0.00000 0.00000 0.00000 -3.12730 D16 0.01485 0.00000 -0.00000 0.00000 0.00000 0.01485 D17 -3.12644 0.00000 0.00000 -0.00000 -0.00000 -3.12644 D18 3.02157 -0.00000 0.00000 -0.00000 -0.00000 3.02157 D19 -0.11972 -0.00000 0.00000 -0.00000 -0.00000 -0.11972 D20 1.75485 0.00000 -0.00000 0.00000 0.00000 1.75485 D21 -0.35503 0.00000 0.00000 0.00000 0.00000 -0.35503 D22 -2.44379 0.00000 -0.00000 0.00000 0.00000 -2.44379 D23 -1.23875 0.00000 -0.00000 0.00000 0.00000 -1.23875 D24 2.93455 0.00000 -0.00000 0.00000 0.00000 2.93455 D25 0.84579 0.00000 -0.00000 0.00000 0.00000 0.84580 D26 0.01282 -0.00000 0.00000 -0.00000 0.00000 0.01282 D27 -3.07378 -0.00000 0.00000 -0.00000 -0.00000 -3.07378 D28 -0.01188 -0.00000 -0.00000 0.00000 -0.00000 -0.01188 D29 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D30 1.20704 -0.00000 -0.00000 -0.00000 -0.00000 1.20704 D31 -0.89115 0.00000 -0.00000 -0.00000 -0.00000 -0.89115 D32 -2.95704 -0.00000 -0.00000 -0.00000 -0.00000 -2.95704 D33 -2.99505 -0.00000 -0.00000 -0.00000 -0.00000 -2.99505 D34 1.18995 0.00000 -0.00000 -0.00000 -0.00000 1.18995 D35 -0.87594 -0.00000 -0.00000 -0.00000 -0.00000 -0.87594 D36 -0.89370 -0.00000 -0.00000 -0.00000 -0.00000 -0.89370 D37 -2.99189 0.00000 0.00000 -0.00000 -0.00000 -2.99189 D38 1.22541 -0.00000 0.00000 -0.00000 -0.00000 1.22541 D39 -0.08503 0.00000 0.00000 -0.00000 -0.00000 -0.08503 D40 -3.12106 0.00000 0.00000 -0.00000 0.00000 -3.12106 D41 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 D42 -1.10344 -0.00000 0.00000 -0.00000 -0.00000 -1.10344 D43 -2.24588 -0.00000 -0.00000 -0.00000 -0.00000 -2.24588 D44 1.00128 0.00000 -0.00000 -0.00000 -0.00000 1.00128 D45 0.14507 0.00000 0.00000 -0.00000 -0.00000 0.14507 D46 -3.00552 0.00000 0.00000 -0.00000 -0.00000 -3.00552 D47 -1.89509 -0.00000 0.00000 -0.00000 -0.00000 -1.89509 D48 1.23751 -0.00000 0.00000 -0.00000 -0.00000 1.23751 D49 2.30388 0.00000 0.00000 -0.00000 -0.00000 2.30388 D50 -0.84671 0.00000 0.00000 -0.00000 -0.00000 -0.84671 D51 -3.06594 0.00000 0.00000 -0.00000 0.00000 -3.06594 D52 0.01347 0.00000 -0.00000 0.00000 0.00000 0.01347 D53 -0.02615 -0.00000 0.00000 -0.00000 -0.00000 -0.02615 D54 3.05325 0.00000 -0.00000 0.00000 0.00000 3.05325 D55 0.01751 -0.00000 -0.00000 -0.00000 -0.00000 0.01750 D56 3.10868 0.00000 -0.00000 0.00000 -0.00000 3.10868 D57 -3.01965 -0.00000 -0.00000 -0.00000 -0.00000 -3.01965 D58 0.07152 0.00000 -0.00000 0.00000 0.00000 0.07152 D59 3.13623 -0.00000 -0.00000 -0.00000 -0.00000 3.13623 D60 -0.04803 -0.00000 0.00000 -0.00000 -0.00000 -0.04803 D61 0.05471 -0.00000 0.00000 -0.00000 -0.00000 0.05471 D62 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12955 D63 -3.10513 0.00000 -0.00000 0.00000 0.00000 -3.10513 D64 0.07862 -0.00000 -0.00000 0.00000 -0.00000 0.07862 D65 0.07973 0.00000 -0.00000 0.00000 0.00000 0.07973 D66 -3.01971 -0.00000 -0.00000 0.00000 -0.00000 -3.01971 D67 -0.03499 0.00000 0.00000 -0.00000 0.00000 -0.03499 D68 3.06239 0.00000 0.00000 0.00000 0.00000 3.06239 D69 3.04968 0.00000 0.00000 0.00000 0.00000 3.04968 D70 -0.04033 -0.00000 0.00000 -0.00000 -0.00000 -0.04033 D71 0.06211 -0.00000 0.00000 -0.00000 -0.00000 0.06211 D72 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D73 -3.07063 -0.00000 0.00000 -0.00000 -0.00000 -3.07063 D74 0.00846 0.00000 0.00000 -0.00000 -0.00000 0.00846 D75 0.00555 0.00000 -0.00000 0.00000 0.00000 0.00555 D76 3.13510 0.00000 -0.00000 0.00000 -0.00000 3.13510 D77 -3.12248 0.00000 0.00000 0.00000 0.00000 -3.12248 D78 0.00707 0.00000 0.00000 0.00000 0.00000 0.00707 D79 -3.01359 0.00000 0.00002 0.00000 0.00002 -3.01357 D80 0.12536 0.00000 0.00002 0.00000 0.00002 0.12538 D81 0.14070 0.00000 0.00002 0.00000 0.00002 0.14072 D82 -3.00354 0.00000 0.00002 0.00000 0.00002 -3.00352 D83 -3.14072 -0.00000 0.00000 -0.00000 0.00000 -3.14072 D84 0.01123 -0.00000 0.00000 -0.00000 0.00000 0.01123 D85 0.00353 -0.00000 0.00000 -0.00000 0.00000 0.00353 D86 -3.12771 -0.00000 0.00000 -0.00000 0.00000 -3.12771 D87 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D88 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D89 -0.00330 0.00000 -0.00000 0.00000 -0.00000 -0.00330 D90 3.14002 0.00000 -0.00000 0.00000 -0.00000 3.14002 D91 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D92 -3.13951 0.00000 0.00000 -0.00000 0.00000 -3.13951 D93 3.13003 0.00000 -0.00000 -0.00000 -0.00000 3.13003 D94 -0.00805 0.00000 -0.00000 0.00000 -0.00000 -0.00805 D95 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 D96 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D97 3.13716 0.00000 -0.00000 0.00000 -0.00000 3.13716 D98 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D99 0.00117 -0.00000 0.00000 -0.00000 0.00000 0.00117 D100 3.14144 0.00000 -0.00000 -0.00000 -0.00000 3.14144 D101 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D102 -0.00182 0.00000 -0.00000 0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 -0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.959879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180751 5.337689 7.760632 2 9 0 -0.065019 7.398002 1.233579 3 9 0 2.940602 10.139684 4.857109 4 8 0 2.665494 5.910304 5.075234 5 1 0 1.717448 5.731115 5.008942 6 7 0 4.866237 6.190554 1.581915 7 7 0 4.824300 8.209384 2.603228 8 7 0 4.673037 7.215006 3.505969 9 7 0 1.849750 7.718195 8.777637 10 7 0 -0.031433 9.146177 15.999711 11 6 0 4.939511 7.543281 1.469121 12 6 0 4.689532 6.023356 2.879918 13 6 0 4.375239 7.505708 4.883332 14 6 0 2.864898 7.303853 5.167556 15 6 0 2.033125 8.086928 4.104922 16 6 0 1.298520 7.379778 3.149893 17 6 0 0.637599 8.089870 2.156438 18 6 0 0.642042 9.487210 2.121383 19 6 0 1.402768 10.181200 3.048278 20 6 0 2.095003 9.476756 3.997510 21 6 0 2.499154 7.834634 6.495962 22 6 0 2.164194 7.109680 7.622598 23 6 0 1.772819 5.494257 9.386726 24 6 0 1.638340 6.841901 9.765002 25 6 0 1.282500 7.313142 11.110313 26 6 0 1.203387 6.432814 12.198603 27 6 0 0.864544 6.900116 13.459554 28 6 0 0.601191 8.264394 13.645028 29 6 0 0.680126 9.154659 12.563969 30 6 0 1.019305 8.676872 11.308319 31 6 0 0.252355 8.750496 14.943622 32 1 0 5.090027 8.052337 0.526826 33 1 0 4.570653 5.088835 3.407277 34 1 0 1.273407 6.296772 3.124858 35 1 0 0.010065 9.984991 1.384905 36 1 0 2.496339 8.912507 6.617725 37 1 0 1.634434 4.615746 10.003537 38 1 0 1.414621 5.375910 12.075004 39 1 0 0.805864 6.217285 14.300472 40 1 0 0.474897 10.209401 12.714429 41 1 0 1.082955 9.355021 10.464270 42 1 0 4.665027 8.536291 5.075377 43 1 0 4.939391 6.833893 5.534316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203526 0.000000 3 F 5.662771 5.447986 0.000000 4 O 2.788229 4.942394 4.243927 0.000000 5 H 2.818019 4.495450 4.577624 0.967106 0.000000 6 N 6.790859 5.088866 5.480018 4.138248 4.676588 7 N 6.467905 5.141957 3.514876 4.007122 4.645622 8 N 5.276170 5.257986 3.657958 2.862703 3.632680 9 N 2.609726 7.789845 4.735410 4.200201 4.262517 10 N 9.342417 14.869294 11.574871 11.708479 11.641230 11 C 7.215158 5.012176 4.713323 4.565285 5.118200 12 C 5.530415 5.215922 4.890010 2.988131 3.667619 13 C 4.218405 5.748756 2.999450 2.346352 3.198251 14 C 3.325342 4.906063 2.853777 1.410768 1.953281 15 C 4.576497 3.622353 2.367088 2.465581 2.542983 16 C 5.119314 2.351984 3.637046 2.781171 2.519852 17 C 6.431393 1.350564 4.098681 4.169202 3.855721 18 C 7.168492 2.377588 3.632258 5.061013 4.858266 19 C 6.802289 3.632317 2.374558 4.893218 4.873036 20 C 5.594669 4.077528 1.376017 3.769155 3.898124 21 C 2.817003 5.870120 2.862511 2.397745 2.692041 22 C 1.777436 6.772894 4.175125 2.859872 2.988516 23 C 1.683777 8.571797 6.592506 4.422547 4.384537 24 C 2.564052 8.717560 6.054641 4.890484 4.884691 25 C 3.991194 9.968595 7.059830 6.348449 6.318126 26 C 4.674412 11.080261 8.405732 7.290621 7.242090 27 C 6.054031 12.271367 9.423740 8.632495 8.573614 28 C 6.759196 12.459476 9.285315 9.123840 9.068932 29 C 6.316105 11.489945 8.091707 8.399326 8.359135 30 C 5.008512 10.213308 6.888347 7.015354 6.989067 31 C 8.182989 13.780248 10.530634 10.548696 10.486230 32 H 8.255976 5.244250 5.265776 5.581638 6.070562 33 H 4.972450 5.616642 5.501832 2.662053 3.334461 34 H 4.820115 2.565352 4.533013 2.427186 2.016658 35 H 8.182859 2.592498 4.546227 6.105154 5.843309 36 H 3.766318 6.151691 2.191598 3.379513 3.649124 37 H 2.418736 9.356348 7.661964 5.198762 5.118292 38 H 4.382034 11.127205 8.781809 7.130711 7.081463 39 H 6.740439 13.149001 10.446025 9.415810 9.348790 40 H 7.154273 11.832388 8.235414 9.035389 8.998529 41 H 4.965256 9.505442 5.958758 6.588794 6.579961 42 H 4.859350 6.199069 2.364773 3.300597 4.069601 43 H 3.847753 6.622589 3.921992 2.496874 3.445730 6 7 8 9 10 6 N 0.000000 7 N 2.262856 0.000000 8 N 2.188336 1.351521 0.000000 9 N 7.950553 6.871138 6.001219 0.000000 10 N 15.511149 14.280108 13.489072 7.598443 0.000000 11 C 1.359398 1.320291 2.080270 7.936727 15.440778 12 C 1.320603 2.207586 1.346195 6.761651 14.288754 13 C 3.587488 2.428104 1.438861 4.646380 12.069953 14 C 4.254600 3.351868 2.457261 3.772915 11.363031 15 C 4.241265 3.171867 2.843964 4.690827 12.119010 16 C 4.074484 3.663088 3.397250 5.664794 13.038664 17 C 4.671066 4.212169 4.344120 6.741493 13.899626 18 C 5.385425 4.399579 4.830001 6.992402 13.898844 19 C 5.483712 3.974042 4.438744 6.252338 13.071642 20 C 4.930920 3.316522 3.464591 5.099245 12.193598 21 C 5.696837 4.549738 3.748302 2.375147 9.921958 22 C 6.680995 5.786155 4.822035 1.342862 8.896298 23 C 8.424319 7.918288 6.779052 2.307121 7.766815 24 C 8.820799 7.956843 6.965923 1.336965 6.853425 25 C 10.241765 9.258406 8.326549 2.434588 5.384482 26 C 11.233398 10.408574 9.392134 3.711199 4.830687 27 C 12.553699 11.629861 10.661971 4.853889 3.507130 28 C 12.961873 11.821972 10.976414 5.054576 2.592737 29 C 12.120849 10.829778 10.087268 4.215183 3.508662 30 C 10.750982 9.511842 8.738620 2.830734 4.830471 31 C 14.365808 13.171211 12.357996 6.452649 1.162938 32 H 2.151634 2.099219 3.122546 8.870565 16.335116 33 H 2.152464 3.232438 2.130921 6.569446 14.007520 34 H 3.911570 4.066819 3.542016 5.857177 13.250794 35 H 6.165953 5.273893 5.823661 7.948288 14.638917 36 H 6.195549 4.693609 4.159633 2.551407 9.719357 37 H 9.156871 8.823494 7.629393 3.342811 7.697664 38 H 11.076201 10.457964 9.350289 4.067956 5.631102 39 H 13.350994 12.527641 11.509638 5.817572 3.488107 40 H 12.624099 11.187214 10.553981 4.857434 3.489970 41 H 10.159887 8.781009 8.117038 2.472227 5.650362 42 H 4.212748 2.498750 2.051561 4.722478 11.906712 43 H 4.005086 3.239830 2.080957 4.565851 11.814408 11 12 13 14 15 11 C 0.000000 12 C 2.088782 0.000000 13 C 3.460731 2.511935 0.000000 14 C 4.247326 3.194097 1.550051 0.000000 15 C 3.961071 3.579870 2.535594 1.560207 0.000000 16 C 4.013546 3.662203 3.533677 2.555440 1.397064 17 C 4.390628 4.605656 4.663385 3.826947 2.396684 18 C 4.761571 5.381063 5.048908 4.357443 2.798272 19 C 4.686247 5.302719 4.400144 3.861125 2.428954 20 C 4.268760 4.461678 3.141527 2.585199 1.395345 21 C 5.595477 4.599376 2.495689 1.476536 2.449063 22 C 6.764295 5.481829 3.542476 2.560453 3.653251 23 C 8.770115 7.150225 5.576655 4.718969 5.889580 24 C 8.956077 7.575234 5.635774 4.780622 5.808825 25 C 10.314034 9.000601 6.955387 6.149831 7.087855 26 C 11.415496 9.957849 8.045180 7.277014 8.302543 27 C 12.680281 11.283969 9.286727 8.539417 9.501750 28 C 12.945801 11.731342 9.570076 8.826921 9.648604 29 C 11.993105 10.938979 8.681307 7.931307 8.632852 30 C 10.651896 9.568159 7.342641 6.557466 7.298274 31 C 14.317436 13.139969 10.943358 10.222016 11.004039 32 H 1.081532 3.132762 4.448468 5.200750 4.706232 33 H 3.149096 1.079615 2.838697 3.303709 3.989276 34 H 4.211362 3.435791 3.764986 2.778430 2.177695 35 H 5.501680 6.310866 6.118871 5.444907 3.885087 36 H 5.861058 5.208502 2.918470 2.196950 2.685205 37 H 9.608863 7.877876 6.486939 5.668039 6.855780 38 H 11.384512 9.782323 8.063587 7.316632 8.441231 39 H 13.545807 12.064392 10.152979 9.424988 10.437958 40 H 12.389429 11.489288 9.156894 8.432651 9.003143 41 H 9.953298 9.034920 6.738394 5.952964 6.553792 42 H 3.750533 3.336987 1.087640 2.183544 2.840884 43 H 4.126626 2.786616 1.092420 2.158448 3.472700 16 17 18 19 20 16 C 0.000000 17 C 1.388525 0.000000 18 C 2.435173 1.397787 0.000000 19 C 2.805202 2.398859 1.385446 0.000000 20 C 2.397949 2.727091 2.372985 1.369843 0.000000 21 C 3.583936 4.728848 5.031581 4.312187 3.016980 22 C 4.563709 5.759356 6.183281 5.562230 4.330023 23 C 6.532858 7.765501 8.367050 7.891786 6.708782 24 C 6.645634 7.774906 8.149550 7.504718 6.357277 25 C 7.960715 9.010610 9.270254 8.557840 7.478860 26 C 9.098623 10.193676 10.544894 9.890328 8.793093 27 C 10.329934 11.367826 11.631710 10.929312 9.883490 28 C 10.555410 11.489974 11.588414 10.798508 9.837475 29 C 9.599867 10.461945 10.447949 9.598144 8.688489 30 C 8.265612 9.178628 9.230318 8.404661 7.432690 31 C 11.919118 12.810032 12.849295 12.036177 11.123856 32 H 4.659221 4.741430 4.938224 4.948299 4.800499 33 H 4.002690 5.102914 6.035993 6.008041 5.072581 34 H 1.083586 2.134781 3.403598 3.887335 3.398358 35 H 3.400357 2.140220 1.090679 2.178286 3.380972 36 H 3.976165 4.902523 4.897529 3.942896 2.710161 37 H 7.397645 8.639455 9.319031 8.910868 7.740407 38 H 9.148037 10.312483 10.796955 10.226081 9.084370 39 H 11.221832 12.288713 12.611481 11.944906 10.882879 40 H 10.008271 10.769869 10.618951 9.710624 8.896414 41 H 7.579457 8.415404 8.355575 7.468720 6.546605 42 H 4.047022 4.993964 5.080820 4.178180 2.941309 43 H 4.386275 5.611859 6.095524 5.467408 4.175769 21 22 23 24 25 21 C 0.000000 22 C 1.380966 0.000000 23 C 3.789650 2.423822 0.000000 24 C 3.523229 2.222188 1.406173 0.000000 25 C 4.800462 3.603184 2.553333 1.469201 0.000000 26 C 6.013669 4.724522 3.018575 2.505783 1.402002 27 C 7.213660 5.983566 4.403332 3.775164 2.421613 28 C 7.409191 6.328191 5.213397 4.260724 2.791746 29 C 6.470861 5.549914 4.968642 3.755163 2.422221 30 C 5.104714 4.165502 3.793329 2.476319 1.402939 31 C 8.789190 7.742402 6.617703 5.690500 4.221545 32 H 6.510806 7.732987 9.800279 9.935954 11.271817 33 H 4.622824 5.257737 6.614080 7.217504 8.665810 34 H 3.902796 4.656607 6.332806 6.672469 8.049881 35 H 6.078034 7.198368 9.343614 9.097049 10.165698 36 H 1.084732 2.090520 4.458170 3.863797 4.920846 37 H 4.838601 3.488441 1.082307 2.238902 2.936794 38 H 6.192515 4.836500 2.714618 2.745048 2.168168 39 H 8.148216 6.872803 5.059908 4.653349 3.406641 40 H 6.957476 6.195864 5.915302 4.625233 3.407892 41 H 4.479360 3.779647 4.067249 2.667059 2.150920 42 H 2.683541 3.844181 6.017190 5.833042 7.025528 43 H 2.807312 3.484064 5.163610 5.366163 6.685378 26 27 28 29 30 26 C 0.000000 27 C 1.386789 0.000000 28 C 2.410284 1.401788 0.000000 29 C 2.795663 2.432909 1.402673 0.000000 30 C 2.421216 2.794392 2.409391 1.385633 0.000000 31 C 3.716347 2.449722 1.429799 2.451343 3.716054 32 H 12.408029 13.654222 13.866573 12.866824 11.541292 33 H 9.509583 10.865738 11.430327 10.747658 9.376170 34 H 9.075034 10.360364 10.723684 9.880097 8.526341 35 H 11.444563 12.491746 12.394374 11.229867 10.060014 36 H 6.242339 7.315948 7.307163 6.222145 4.923295 37 H 2.881988 4.213684 5.257441 5.297948 4.309709 38 H 1.084871 2.131377 3.386737 3.880402 3.411808 39 H 2.149961 1.084825 2.159202 3.414589 3.879189 40 H 3.880642 3.414440 2.159865 1.085006 2.149923 41 H 3.400251 3.878916 3.396879 2.147360 1.084600 42 H 8.194383 9.349608 9.488289 8.505342 7.222232 43 H 7.650575 8.911687 9.308596 8.540686 7.218224 31 32 33 34 35 31 C 0.000000 32 H 15.222828 0.000000 33 H 12.850787 4.165223 0.000000 34 H 12.113896 4.939470 3.522883 0.000000 35 H 13.616955 5.502497 6.990085 4.269242 0.000000 36 H 8.624516 6.675789 5.406498 4.531859 5.891874 37 H 6.588683 10.656421 7.235734 7.090304 10.283393 38 H 4.579046 12.410974 9.228892 8.998502 11.725810 39 H 2.671549 14.540797 11.580533 11.185672 13.477417 40 H 2.673430 13.209467 11.385012 10.387789 11.341276 41 H 4.595643 10.793813 8.953521 7.953372 9.164214 42 H 10.812022 4.593925 3.830981 4.508110 6.114489 43 H 10.685350 5.155798 2.775877 4.419663 7.172536 36 37 38 39 40 36 H 0.000000 37 H 5.537938 0.000000 38 H 6.592384 2.217464 0.000000 39 H 8.315440 4.659948 2.455851 0.000000 40 H 6.552707 6.323167 4.965338 4.308371 0.000000 41 H 4.121818 4.793447 4.305554 4.963730 2.482522 42 H 2.687673 6.988700 8.339540 10.265151 8.871957 43 H 3.385692 5.984718 7.571679 9.711423 9.103833 41 42 43 41 H 0.000000 42 H 6.522402 0.000000 43 H 6.747787 1.784393 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400701 0.0577805 0.0549532 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1529107214 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1081458076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= -0.000015 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3308 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3376 2688. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.59122607 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000139 -0.000000295 2 9 -0.000000058 0.000001226 -0.000000014 3 9 0.000000532 0.000000136 0.000000377 4 8 -0.000000325 0.000000210 -0.000000217 5 1 -0.000000404 0.000000339 -0.000000250 6 7 -0.000000290 0.000000136 -0.000000225 7 7 0.000000117 -0.000000002 0.000000072 8 7 -0.000000087 -0.000000024 -0.000000053 9 7 0.000000015 -0.000000031 0.000000055 10 7 0.000000364 -0.000000813 0.000000200 11 6 -0.000000041 0.000000305 0.000000025 12 6 -0.000000328 0.000000082 -0.000000236 13 6 -0.000000035 -0.000000173 -0.000000107 14 6 -0.000000057 0.000000037 0.000000046 15 6 0.000000003 0.000000611 -0.000000079 16 6 0.000000012 0.000000700 0.000000046 17 6 0.000000077 0.000000958 0.000000056 18 6 0.000000473 0.000001195 0.000000402 19 6 0.000000495 0.000000162 0.000000379 20 6 0.000000214 0.000000474 0.000000135 21 6 0.000000114 -0.000000006 -0.000000215 22 6 -0.000000102 -0.000000208 -0.000000038 23 6 -0.000000427 -0.000000170 -0.000000237 24 6 -0.000000156 -0.000000520 0.000000053 25 6 -0.000000033 -0.000000365 -0.000000061 26 6 -0.000000185 -0.000000515 -0.000000236 27 6 -0.000000109 -0.000000640 -0.000000070 28 6 0.000000184 -0.000000645 0.000000038 29 6 0.000000344 -0.000000443 0.000000183 30 6 0.000000248 -0.000000431 0.000000138 31 6 0.000000211 -0.000000676 0.000000299 32 1 0.000000065 0.000000281 0.000000032 33 1 -0.000000512 0.000000009 -0.000000335 34 1 -0.000000294 0.000000692 -0.000000171 35 1 0.000000428 0.000001146 0.000000327 36 1 0.000000256 0.000000030 0.000000201 37 1 -0.000000565 -0.000000326 -0.000000412 38 1 -0.000000433 -0.000000576 -0.000000297 39 1 -0.000000254 -0.000000749 -0.000000173 40 1 0.000000550 -0.000000448 0.000000379 41 1 0.000000374 -0.000000260 0.000000246 42 1 0.000000163 -0.000000223 0.000000120 43 1 -0.000000116 -0.000000346 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001226 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000047 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 30 DE= -3.50D-11 DEPred=-1.96D-12 R= 1.79D+01 Trust test= 1.79D+01 RLast= 3.72D-05 DXMaxT set to 1.92D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00332 0.00544 0.00656 0.01112 Eigenvalues --- 0.01293 0.01457 0.01564 0.01579 0.01795 Eigenvalues --- 0.01824 0.01854 0.01895 0.02017 0.02062 Eigenvalues --- 0.02077 0.02117 0.02124 0.02129 0.02165 Eigenvalues --- 0.02167 0.02182 0.02196 0.02200 0.02246 Eigenvalues --- 0.02282 0.02337 0.02418 0.02446 0.02469 Eigenvalues --- 0.02551 0.03792 0.04559 0.05362 0.05500 Eigenvalues --- 0.05634 0.06453 0.06632 0.07119 0.07403 Eigenvalues --- 0.07953 0.08447 0.09184 0.11846 0.12792 Eigenvalues --- 0.15174 0.15602 0.15856 0.15894 0.15969 Eigenvalues --- 0.16000 0.16001 0.16006 0.16021 0.16104 Eigenvalues --- 0.16145 0.16642 0.19361 0.21172 0.22023 Eigenvalues --- 0.22908 0.23074 0.23363 0.23692 0.23851 Eigenvalues --- 0.24044 0.24437 0.24708 0.24809 0.24954 Eigenvalues --- 0.25068 0.25471 0.25875 0.26015 0.26333 Eigenvalues --- 0.26933 0.29529 0.32785 0.33867 0.34333 Eigenvalues --- 0.34496 0.34910 0.35015 0.35262 0.35291 Eigenvalues --- 0.35310 0.35382 0.35410 0.35581 0.35750 Eigenvalues --- 0.35877 0.36044 0.36435 0.37265 0.40166 Eigenvalues --- 0.40994 0.41211 0.41302 0.41705 0.42349 Eigenvalues --- 0.43563 0.43989 0.44653 0.45035 0.45435 Eigenvalues --- 0.45971 0.46567 0.46652 0.46939 0.48388 Eigenvalues --- 0.48951 0.51479 0.51992 0.52293 0.52970 Eigenvalues --- 0.53702 0.54470 0.54971 0.56549 0.57232 Eigenvalues --- 0.60003 0.67211 1.26175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.05662720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20566 0.79434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35887 0.00000 0.00000 -0.00000 -0.00000 3.35887 R2 3.18188 0.00000 -0.00000 0.00000 -0.00000 3.18188 R3 2.55220 -0.00000 0.00000 -0.00000 -0.00000 2.55220 R4 2.60029 0.00000 -0.00000 0.00000 0.00000 2.60029 R5 1.82757 0.00000 0.00000 -0.00000 -0.00000 1.82757 R6 2.66596 -0.00000 0.00000 -0.00000 -0.00000 2.66596 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49558 0.00000 0.00000 -0.00000 -0.00000 2.49558 R9 2.55400 -0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54394 -0.00000 -0.00000 0.00000 0.00000 2.54394 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.53764 0.00000 -0.00000 0.00000 -0.00000 2.53764 R14 2.52650 0.00000 -0.00000 0.00000 0.00000 2.52650 R15 2.19763 -0.00000 -0.00000 0.00000 -0.00000 2.19763 R16 2.04380 0.00000 0.00000 -0.00000 0.00000 2.04380 R17 2.04018 0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92917 0.00000 -0.00000 0.00000 0.00000 2.92917 R19 2.05534 0.00000 -0.00000 0.00000 0.00000 2.05534 R20 2.06438 0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94836 0.00000 -0.00000 0.00000 0.00000 2.94836 R22 2.79025 -0.00000 0.00000 -0.00000 -0.00000 2.79025 R23 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 -0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62393 0.00000 -0.00000 0.00000 0.00000 2.62393 R26 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R27 2.64143 -0.00000 0.00000 0.00000 0.00000 2.64143 R28 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R29 2.06108 0.00000 0.00000 -0.00000 -0.00000 2.06108 R30 2.58863 -0.00000 0.00000 -0.00000 -0.00000 2.58863 R31 2.60965 0.00000 -0.00000 0.00000 0.00000 2.60965 R32 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04526 0.00000 -0.00000 -0.00000 -0.00000 2.04526 R35 2.77639 -0.00000 0.00000 -0.00000 0.00000 2.77639 R36 2.64940 -0.00000 0.00000 -0.00000 0.00000 2.64940 R37 2.65117 -0.00000 0.00000 -0.00000 0.00000 2.65117 R38 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R39 2.05011 0.00000 -0.00000 0.00000 -0.00000 2.05011 R40 2.64900 0.00000 0.00000 -0.00000 0.00000 2.64900 R41 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R42 2.65067 0.00000 -0.00000 0.00000 0.00000 2.65067 R43 2.70193 0.00000 -0.00000 0.00000 0.00000 2.70193 R44 2.61847 0.00000 -0.00000 0.00000 -0.00000 2.61847 R45 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R46 2.04960 0.00000 -0.00000 0.00000 -0.00000 2.04960 A1 1.55084 0.00000 -0.00000 0.00000 0.00000 1.55084 A2 1.90294 0.00000 -0.00000 0.00000 0.00000 1.90294 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 0.00000 0.00000 -0.00000 0.00000 1.78475 A5 1.91695 -0.00000 -0.00000 0.00000 -0.00000 1.91695 A6 2.11054 -0.00000 0.00000 -0.00000 -0.00000 2.11054 A7 2.24792 0.00000 0.00000 -0.00000 0.00000 2.24792 A8 1.95545 -0.00000 0.00000 -0.00000 0.00000 1.95545 A9 2.01093 -0.00000 -0.00000 0.00000 -0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 0.00000 0.00000 -0.00000 0.00000 1.92481 A13 2.21985 0.00000 -0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A16 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A17 1.91698 -0.00000 -0.00000 0.00000 0.00000 1.91698 A18 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A19 1.89003 0.00000 -0.00000 0.00000 -0.00000 1.89003 A20 1.91761 0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82798 0.00000 -0.00000 0.00000 0.00000 1.82798 A22 1.95612 -0.00000 -0.00000 0.00000 0.00000 1.95612 A23 1.95946 -0.00000 0.00000 -0.00000 0.00000 1.95946 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.93854 -0.00000 -0.00000 0.00000 0.00000 1.93854 A26 1.87578 0.00000 -0.00000 0.00000 -0.00000 1.87578 A27 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12787 0.00000 0.00000 -0.00000 -0.00000 2.12787 A29 2.06560 0.00000 -0.00000 0.00000 0.00000 2.06560 A30 2.07205 -0.00000 -0.00000 0.00000 0.00000 2.07205 A31 2.13398 0.00000 -0.00000 0.00000 0.00000 2.13398 A32 2.07552 -0.00000 0.00000 -0.00000 -0.00000 2.07552 A33 2.06524 0.00000 -0.00000 0.00000 0.00000 2.06524 A34 2.09051 0.00000 -0.00000 0.00000 0.00000 2.09051 A35 2.12665 -0.00000 0.00000 -0.00000 -0.00000 2.12665 A36 2.07798 -0.00000 0.00000 -0.00000 -0.00000 2.07798 A37 2.06161 0.00000 0.00000 -0.00000 -0.00000 2.06161 A38 2.14278 0.00000 -0.00000 0.00000 0.00000 2.14278 A39 2.07542 0.00000 -0.00000 0.00000 0.00000 2.07542 A40 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 A41 2.08941 0.00000 -0.00000 0.00000 0.00000 2.08941 A42 2.14498 -0.00000 0.00000 -0.00000 -0.00000 2.14498 A43 2.22101 0.00000 -0.00000 0.00000 0.00000 2.22101 A44 2.04748 -0.00000 -0.00000 0.00000 -0.00000 2.04748 A45 2.01466 -0.00000 0.00000 -0.00000 -0.00000 2.01466 A46 1.96833 -0.00000 0.00000 -0.00000 -0.00000 1.96833 A47 2.19500 0.00000 -0.00000 0.00000 0.00000 2.19500 A48 2.11839 0.00000 0.00000 -0.00000 0.00000 2.11839 A49 1.95205 0.00000 0.00000 0.00000 0.00000 1.95205 A50 2.10120 -0.00000 -0.00000 -0.00000 -0.00000 2.10120 A51 2.22986 0.00000 0.00000 0.00000 0.00000 2.22986 A52 1.99804 0.00000 -0.00000 -0.00000 -0.00000 1.99804 A53 2.09938 -0.00000 -0.00000 -0.00000 -0.00000 2.09938 A54 2.18571 0.00000 0.00000 0.00000 0.00000 2.18571 A55 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A56 2.07882 -0.00000 -0.00000 -0.00000 -0.00000 2.07882 A57 2.08313 0.00000 -0.00000 0.00000 -0.00000 2.08313 A58 2.10367 -0.00000 0.00000 -0.00000 0.00000 2.10367 A59 2.10865 0.00000 0.00000 0.00000 0.00000 2.10865 A60 2.07082 -0.00000 -0.00000 -0.00000 -0.00000 2.07082 A61 2.08766 0.00000 0.00000 0.00000 0.00000 2.08766 A62 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.09425 -0.00000 -0.00000 0.00000 -0.00000 2.09425 A64 2.10036 -0.00000 -0.00000 -0.00000 -0.00000 2.10036 A65 2.09081 0.00000 0.00000 -0.00000 0.00000 2.09081 A66 2.09201 0.00000 -0.00000 0.00000 0.00000 2.09201 A67 2.08672 -0.00000 0.00000 -0.00000 0.00000 2.08672 A68 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A69 2.10268 0.00000 -0.00000 0.00000 -0.00000 2.10268 A70 2.10482 0.00000 0.00000 0.00000 0.00000 2.10482 A71 2.07937 0.00000 -0.00000 -0.00000 -0.00000 2.07937 A72 2.09900 -0.00000 -0.00000 -0.00000 -0.00000 2.09900 A73 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D1 -0.00817 0.00000 -0.00000 0.00000 0.00000 -0.00817 D2 3.07555 0.00000 -0.00000 0.00000 0.00000 3.07555 D3 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D4 3.13064 -0.00000 0.00000 -0.00000 0.00000 3.13064 D5 -2.88276 -0.00000 -0.00000 0.00000 0.00000 -2.88276 D6 -0.81811 -0.00000 -0.00000 0.00000 0.00000 -0.81811 D7 1.29514 -0.00000 -0.00000 0.00000 0.00000 1.29514 D8 0.00334 0.00000 -0.00000 0.00000 -0.00000 0.00334 D9 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D10 -0.01072 -0.00000 0.00000 -0.00000 0.00000 -0.01072 D11 3.13056 -0.00000 0.00000 -0.00000 0.00000 3.13056 D12 -0.01168 0.00000 -0.00000 0.00000 0.00000 -0.01168 D13 -3.03080 -0.00000 -0.00000 0.00000 0.00000 -3.03080 D14 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D15 -3.12730 0.00000 -0.00000 0.00000 0.00000 -3.12730 D16 0.01485 0.00000 -0.00000 0.00000 -0.00000 0.01485 D17 -3.12644 -0.00000 0.00000 -0.00000 -0.00000 -3.12644 D18 3.02157 0.00000 0.00000 -0.00000 -0.00000 3.02157 D19 -0.11972 0.00000 0.00000 -0.00000 -0.00000 -0.11972 D20 1.75485 -0.00000 -0.00000 0.00000 0.00000 1.75485 D21 -0.35503 0.00000 -0.00000 0.00000 0.00000 -0.35503 D22 -2.44379 0.00000 -0.00000 0.00000 0.00000 -2.44379 D23 -1.23875 -0.00000 -0.00000 0.00000 0.00000 -1.23875 D24 2.93455 0.00000 -0.00000 0.00000 0.00000 2.93455 D25 0.84580 0.00000 -0.00000 0.00000 0.00000 0.84580 D26 0.01282 -0.00000 -0.00000 -0.00000 -0.00000 0.01282 D27 -3.07378 -0.00000 0.00000 -0.00000 -0.00000 -3.07378 D28 -0.01188 0.00000 0.00000 -0.00000 0.00000 -0.01188 D29 3.14110 0.00000 -0.00000 0.00000 -0.00000 3.14110 D30 1.20704 0.00000 0.00000 -0.00000 -0.00000 1.20704 D31 -0.89115 0.00000 0.00000 -0.00000 -0.00000 -0.89115 D32 -2.95704 0.00000 0.00000 -0.00000 -0.00000 -2.95704 D33 -2.99505 0.00000 0.00000 -0.00000 -0.00000 -2.99505 D34 1.18995 0.00000 0.00000 -0.00000 -0.00000 1.18995 D35 -0.87594 0.00000 0.00000 -0.00000 -0.00000 -0.87594 D36 -0.89370 -0.00000 0.00000 -0.00000 -0.00000 -0.89370 D37 -2.99189 -0.00000 0.00000 -0.00000 -0.00000 -2.99189 D38 1.22541 -0.00000 0.00000 -0.00000 -0.00000 1.22541 D39 -0.08503 -0.00000 0.00000 0.00000 0.00000 -0.08503 D40 -3.12106 -0.00000 -0.00000 0.00000 0.00000 -3.12106 D41 1.93258 0.00000 0.00000 -0.00000 0.00000 1.93258 D42 -1.10344 0.00000 0.00000 0.00000 0.00000 -1.10344 D43 -2.24588 0.00000 0.00000 -0.00000 0.00000 -2.24588 D44 1.00128 -0.00000 0.00000 0.00000 0.00000 1.00128 D45 0.14507 -0.00000 0.00000 -0.00000 -0.00000 0.14507 D46 -3.00552 -0.00000 0.00000 -0.00000 -0.00000 -3.00552 D47 -1.89509 -0.00000 0.00000 -0.00000 -0.00000 -1.89509 D48 1.23751 -0.00000 0.00000 -0.00000 -0.00000 1.23750 D49 2.30388 -0.00000 0.00000 -0.00000 -0.00000 2.30388 D50 -0.84671 -0.00000 0.00000 -0.00000 -0.00000 -0.84671 D51 -3.06594 0.00000 -0.00000 0.00000 0.00000 -3.06594 D52 0.01347 0.00000 -0.00000 0.00000 0.00000 0.01347 D53 -0.02615 0.00000 0.00000 0.00000 0.00000 -0.02615 D54 3.05325 0.00000 -0.00000 0.00000 0.00000 3.05325 D55 0.01750 0.00000 0.00000 -0.00000 -0.00000 0.01750 D56 3.10868 -0.00000 0.00000 -0.00000 -0.00000 3.10867 D57 -3.01965 0.00000 0.00000 -0.00000 -0.00000 -3.01965 D58 0.07152 -0.00000 -0.00000 0.00000 -0.00000 0.07152 D59 3.13623 0.00000 0.00000 -0.00000 -0.00000 3.13623 D60 -0.04803 -0.00000 0.00000 -0.00000 -0.00000 -0.04803 D61 0.05471 -0.00000 0.00000 -0.00000 -0.00000 0.05471 D62 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12955 D63 -3.10513 -0.00000 -0.00000 0.00000 0.00000 -3.10513 D64 0.07862 0.00000 0.00000 -0.00000 0.00000 0.07862 D65 0.07973 -0.00000 -0.00000 0.00000 0.00000 0.07973 D66 -3.01971 0.00000 0.00000 -0.00000 0.00000 -3.01971 D67 -0.03499 -0.00000 -0.00000 0.00000 -0.00000 -0.03499 D68 3.06239 -0.00000 -0.00000 0.00000 -0.00000 3.06239 D69 3.04968 -0.00000 -0.00000 0.00000 0.00000 3.04968 D70 -0.04033 0.00000 0.00000 -0.00000 0.00000 -0.04033 D71 0.06211 -0.00000 0.00000 -0.00000 0.00000 0.06211 D72 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D73 -3.07063 -0.00000 0.00000 -0.00000 -0.00000 -3.07063 D74 0.00846 -0.00000 0.00000 -0.00000 0.00000 0.00846 D75 0.00555 0.00000 -0.00000 0.00000 -0.00000 0.00555 D76 3.13510 0.00000 0.00000 0.00000 0.00000 3.13510 D77 -3.12248 -0.00000 -0.00000 0.00000 -0.00000 -3.12248 D78 0.00707 -0.00000 -0.00000 0.00000 -0.00000 0.00707 D79 -3.01357 -0.00000 -0.00001 0.00000 -0.00001 -3.01358 D80 0.12538 -0.00000 -0.00001 0.00000 -0.00001 0.12536 D81 0.14072 -0.00000 -0.00001 0.00000 -0.00001 0.14070 D82 -3.00352 -0.00000 -0.00001 0.00000 -0.00001 -3.00353 D83 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14072 D84 0.01123 -0.00000 -0.00000 -0.00000 -0.00000 0.01123 D85 0.00353 0.00000 -0.00000 -0.00000 -0.00000 0.00353 D86 -3.12771 -0.00000 -0.00000 -0.00000 -0.00000 -3.12771 D87 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D88 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D89 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D90 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D91 -0.00143 -0.00000 0.00000 -0.00000 0.00000 -0.00143 D92 -3.13951 -0.00000 -0.00000 -0.00000 -0.00000 -3.13951 D93 3.13003 0.00000 0.00000 0.00000 0.00000 3.13003 D94 -0.00805 0.00000 0.00000 0.00000 0.00000 -0.00805 D95 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D96 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D97 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D98 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D99 0.00117 0.00000 -0.00000 0.00000 -0.00000 0.00117 D100 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D101 3.14110 0.00000 -0.00000 0.00000 -0.00000 3.14110 D102 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 -0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.466256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180755 5.337689 7.760633 2 9 0 -0.065021 7.397994 1.233581 3 9 0 2.940597 10.139685 4.857108 4 8 0 2.665499 5.910304 5.075235 5 1 0 1.717454 5.731112 5.008942 6 7 0 4.866239 6.190558 1.581914 7 7 0 4.824298 8.209388 2.603227 8 7 0 4.673038 7.215010 3.505968 9 7 0 1.849751 7.718194 8.777637 10 7 0 -0.031433 9.146178 15.999711 11 6 0 4.939510 7.543285 1.469119 12 6 0 4.689535 6.023360 2.879917 13 6 0 4.375240 7.505712 4.883332 14 6 0 2.864900 7.303854 5.167557 15 6 0 2.033124 8.086926 4.104923 16 6 0 1.298520 7.379774 3.149894 17 6 0 0.637596 8.089864 2.156439 18 6 0 0.642036 9.487204 2.121384 19 6 0 1.402762 10.181196 3.048278 20 6 0 2.094999 9.476755 3.997510 21 6 0 2.499155 7.834634 6.495962 22 6 0 2.164196 7.109680 7.622599 23 6 0 1.772821 5.494256 9.386726 24 6 0 1.638341 6.841900 9.765002 25 6 0 1.282500 7.313142 11.110313 26 6 0 1.203371 6.432812 12.198600 27 6 0 0.864528 6.900114 13.459551 28 6 0 0.601191 8.264395 13.645028 29 6 0 0.680141 9.154662 12.563972 30 6 0 1.019320 8.676874 11.308322 31 6 0 0.252355 8.750497 14.943621 32 1 0 5.090024 8.052341 0.526825 33 1 0 4.570659 5.088839 3.407277 34 1 0 1.273409 6.296768 3.124860 35 1 0 0.010058 9.984983 1.384907 36 1 0 2.496339 8.912507 6.617725 37 1 0 1.634438 4.615745 10.003537 38 1 0 1.414592 5.375905 12.074999 39 1 0 0.805835 6.217281 14.300466 40 1 0 0.474925 10.209406 12.714434 41 1 0 1.082983 9.355025 10.464275 42 1 0 4.665026 8.536296 5.075375 43 1 0 4.939394 6.833899 5.534315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203524 0.000000 3 F 5.662772 5.447986 0.000000 4 O 2.788229 4.942394 4.243928 0.000000 5 H 2.818019 4.495449 4.577624 0.967106 0.000000 6 N 6.790860 5.088866 5.480018 4.138248 4.676587 7 N 6.467906 5.141957 3.514876 4.007122 4.645621 8 N 5.276171 5.257986 3.657958 2.862703 3.632679 9 N 2.609726 7.789843 4.735410 4.200201 4.262518 10 N 9.342418 14.869292 11.574870 11.708479 11.641231 11 C 7.215159 5.012177 4.713323 4.565285 5.118199 12 C 5.530417 5.215922 4.890010 2.988131 3.667619 13 C 4.218406 5.748756 2.999450 2.346352 3.198251 14 C 3.325342 4.906063 2.853777 1.410768 1.953281 15 C 4.576496 3.622353 2.367089 2.465581 2.542982 16 C 5.119312 2.351984 3.637046 2.781171 2.519851 17 C 6.431391 1.350564 4.098681 4.169202 3.855720 18 C 7.168490 2.377588 3.632258 5.061013 4.858265 19 C 6.802288 3.632316 2.374558 4.893217 4.873036 20 C 5.594668 4.077528 1.376017 3.769155 3.898124 21 C 2.817003 5.870120 2.862512 2.397745 2.692042 22 C 1.777436 6.772893 4.175125 2.859872 2.988516 23 C 1.683777 8.571794 6.592507 4.422547 4.384536 24 C 2.564052 8.717558 6.054641 4.890484 4.884691 25 C 3.991195 9.968593 7.059830 6.348449 6.318127 26 C 4.674412 11.080254 8.405734 7.290621 7.242088 27 C 6.054031 12.271360 9.423742 8.632495 8.573613 28 C 6.759197 12.459474 9.285315 9.123840 9.068933 29 C 6.316106 11.489948 8.091704 8.399326 8.359137 30 C 5.008512 10.213312 6.888344 7.015354 6.989069 31 C 8.182989 13.780246 10.530633 10.548697 10.486231 32 H 8.255977 5.244250 5.265776 5.581638 6.070561 33 H 4.972452 5.616643 5.501832 2.662053 3.334461 34 H 4.820113 2.565352 4.533013 2.427186 2.016657 35 H 8.182857 2.592498 4.546227 6.105154 5.843308 36 H 3.766319 6.151692 2.191598 3.379513 3.649125 37 H 2.418736 9.356345 7.661964 5.198762 5.118292 38 H 4.382034 11.127194 8.781813 7.130711 7.081459 39 H 6.740439 13.148991 10.446027 9.415810 9.348788 40 H 7.154274 11.832394 8.235409 9.035389 8.998533 41 H 4.965257 9.505450 5.958753 6.588794 6.579966 42 H 4.859352 6.199068 2.364773 3.300597 4.069601 43 H 3.847756 6.622589 3.921992 2.496875 3.445730 6 7 8 9 10 6 N 0.000000 7 N 2.262856 0.000000 8 N 2.188336 1.351521 0.000000 9 N 7.950554 6.871138 6.001220 0.000000 10 N 15.511149 14.280108 13.489072 7.598443 0.000000 11 C 1.359398 1.320291 2.080270 7.936727 15.440778 12 C 1.320603 2.207586 1.346195 6.761652 14.288755 13 C 3.587488 2.428104 1.438861 4.646381 12.069954 14 C 4.254600 3.351868 2.457261 3.772915 11.363030 15 C 4.241265 3.171867 2.843964 4.690826 12.119009 16 C 4.074484 3.663088 3.397250 5.664792 13.038663 17 C 4.671067 4.212170 4.344120 6.741492 13.899624 18 C 5.385424 4.399579 4.830001 6.992401 13.898842 19 C 5.483712 3.974041 4.438743 6.252338 13.071640 20 C 4.930920 3.316522 3.464591 5.099244 12.193597 21 C 5.696836 4.549738 3.748302 2.375147 9.921958 22 C 6.680995 5.786155 4.822036 1.342862 8.896298 23 C 8.424320 7.918290 6.779053 2.307121 7.766816 24 C 8.820800 7.956844 6.965925 1.336965 6.853425 25 C 10.241766 9.258407 8.326550 2.434588 5.384482 26 C 11.233401 10.408579 9.392139 3.711199 4.830688 27 C 12.553702 11.629865 10.661976 4.853889 3.507130 28 C 12.961873 11.821972 10.976415 5.054575 2.592737 29 C 12.120847 10.829775 10.087265 4.215182 3.508662 30 C 10.750980 9.511839 8.738617 2.830733 4.830471 31 C 14.365808 13.171211 12.357996 6.452649 1.162938 32 H 2.151634 2.099219 3.122546 8.870565 16.335115 33 H 2.152464 3.232438 2.130921 6.569446 14.007521 34 H 3.911571 4.066820 3.542017 5.857176 13.250793 35 H 6.165952 5.273893 5.823661 7.948287 14.638914 36 H 6.195549 4.693609 4.159633 2.551407 9.719356 37 H 9.156872 8.823495 7.629395 3.342811 7.697665 38 H 11.076207 10.457973 9.350298 4.067958 5.631102 39 H 13.350999 12.527647 11.509645 5.817572 3.488107 40 H 12.624095 11.187208 10.553976 4.857433 3.489970 41 H 10.159883 8.781002 8.117031 2.472225 5.650362 42 H 4.212748 2.498750 2.051561 4.722479 11.906712 43 H 4.005086 3.239830 2.080958 4.565853 11.814409 11 12 13 14 15 11 C 0.000000 12 C 2.088782 0.000000 13 C 3.460731 2.511935 0.000000 14 C 4.247326 3.194097 1.550051 0.000000 15 C 3.961071 3.579870 2.535594 1.560207 0.000000 16 C 4.013546 3.662204 3.533677 2.555440 1.397064 17 C 4.390629 4.605656 4.663385 3.826947 2.396684 18 C 4.761571 5.381063 5.048908 4.357443 2.798272 19 C 4.686247 5.302719 4.400143 3.861125 2.428954 20 C 4.268760 4.461678 3.141527 2.585199 1.395345 21 C 5.595477 4.599376 2.495689 1.476536 2.449063 22 C 6.764295 5.481830 3.542477 2.560453 3.653250 23 C 8.770116 7.150226 5.576657 4.718969 5.889579 24 C 8.956078 7.575235 5.635776 4.780622 5.808825 25 C 10.314034 9.000602 6.955388 6.149831 7.087854 26 C 11.415500 9.957853 8.045186 7.277016 8.302541 27 C 12.680284 11.283972 9.286732 8.539418 9.501748 28 C 12.945801 11.731343 9.570077 8.826921 9.648603 29 C 11.993103 10.938977 8.681303 7.931306 8.632852 30 C 10.651893 9.568157 7.342637 6.557465 7.298274 31 C 14.317436 13.139970 10.943359 10.222016 11.004038 32 H 1.081532 3.132762 4.448468 5.200750 4.706232 33 H 3.149096 1.079615 2.838697 3.303709 3.989276 34 H 4.211363 3.435792 3.764986 2.778430 2.177695 35 H 5.501680 6.310865 6.118871 5.444907 3.885087 36 H 5.861057 5.208501 2.918469 2.196950 2.685205 37 H 9.608864 7.877878 6.486941 5.668039 6.855779 38 H 11.384519 9.782330 8.063597 7.316635 8.441229 39 H 13.545812 12.064397 10.152987 9.424990 10.437956 40 H 12.389424 11.489284 9.156887 8.432649 9.003143 41 H 9.953292 9.034915 6.738386 5.952962 6.553793 42 H 3.750532 3.336987 1.087640 2.183544 2.840884 43 H 4.126626 2.786616 1.092420 2.158448 3.472700 16 17 18 19 20 16 C 0.000000 17 C 1.388525 0.000000 18 C 2.435173 1.397787 0.000000 19 C 2.805202 2.398858 1.385446 0.000000 20 C 2.397949 2.727091 2.372985 1.369843 0.000000 21 C 3.583936 4.728848 5.031581 4.312187 3.016980 22 C 4.563708 5.759355 6.183280 5.562230 4.330023 23 C 6.532856 7.765498 8.367048 7.891785 6.708781 24 C 6.645633 7.774904 8.149549 7.504716 6.357276 25 C 7.960714 9.010608 9.270252 8.557838 7.478860 26 C 9.098619 10.193670 10.544889 9.890325 8.793092 27 C 10.329929 11.367820 11.631705 10.929309 9.883489 28 C 10.555409 11.489972 11.588412 10.798507 9.837473 29 C 9.599868 10.461947 10.447951 9.598144 8.688489 30 C 8.265614 9.178630 9.230320 8.404662 7.432689 31 C 11.919116 12.810030 12.849293 12.036175 11.123854 32 H 4.659222 4.741431 4.938223 4.948298 4.800499 33 H 4.002690 5.102914 6.035993 6.008040 5.072581 34 H 1.083586 2.134781 3.403598 3.887335 3.398358 35 H 3.400357 2.140220 1.090679 2.178286 3.380972 36 H 3.976165 4.902523 4.897529 3.942896 2.710161 37 H 7.397642 8.639453 9.319029 8.910866 7.740406 38 H 9.148030 10.312474 10.796947 10.226077 9.084369 39 H 11.221826 12.288705 12.611474 11.944902 10.882878 40 H 10.008274 10.769873 10.618955 9.710625 8.896414 41 H 7.579461 8.415410 8.355581 7.468723 6.546605 42 H 4.047022 4.993964 5.080820 4.178179 2.941308 43 H 4.386275 5.611859 6.095524 5.467407 4.175768 21 22 23 24 25 21 C 0.000000 22 C 1.380966 0.000000 23 C 3.789650 2.423822 0.000000 24 C 3.523229 2.222188 1.406173 0.000000 25 C 4.800462 3.603184 2.553333 1.469201 0.000000 26 C 6.013671 4.724523 3.018575 2.505783 1.402002 27 C 7.213661 5.983566 4.403332 3.775165 2.421614 28 C 7.409190 6.328191 5.213398 4.260724 2.791746 29 C 6.470860 5.549913 4.968642 3.755163 2.422221 30 C 5.104712 4.165501 3.793330 2.476319 1.402939 31 C 8.789190 7.742402 6.617704 5.690501 4.221545 32 H 6.510807 7.732987 9.800280 9.935955 11.271818 33 H 4.622824 5.257737 6.614082 7.217506 8.665811 34 H 3.902795 4.656606 6.332804 6.672468 8.049879 35 H 6.078034 7.198367 9.343612 9.097047 10.165696 36 H 1.084732 2.090520 4.458170 3.863797 4.920846 37 H 4.838601 3.488441 1.082307 2.238902 2.936795 38 H 6.192518 4.836502 2.714617 2.745049 2.168168 39 H 8.148218 6.872804 5.059908 4.653349 3.406641 40 H 6.957474 6.195863 5.915303 4.625233 3.407892 41 H 4.479357 3.779645 4.067250 2.667058 2.150920 42 H 2.683541 3.844182 6.017192 5.833044 7.025530 43 H 2.807312 3.484065 5.163613 5.366165 6.685380 26 27 28 29 30 26 C 0.000000 27 C 1.386789 0.000000 28 C 2.410285 1.401788 0.000000 29 C 2.795663 2.432909 1.402673 0.000000 30 C 2.421216 2.794392 2.409391 1.385633 0.000000 31 C 3.716348 2.449722 1.429799 2.451343 3.716054 32 H 12.408033 13.654225 13.866573 12.866821 11.541289 33 H 9.509587 10.865742 11.430327 10.747656 9.376168 34 H 9.075029 10.360359 10.723682 9.880099 8.526342 35 H 11.444557 12.491740 12.394371 11.229868 10.060017 36 H 6.242341 7.315950 7.307163 6.222143 4.923293 37 H 2.881987 4.213684 5.257443 5.297950 4.309711 38 H 1.084871 2.131377 3.386737 3.880402 3.411808 39 H 2.149961 1.084825 2.159202 3.414589 3.879189 40 H 3.880642 3.414440 2.159865 1.085006 2.149923 41 H 3.400251 3.878916 3.396879 2.147360 1.084600 42 H 8.194390 9.349614 9.488290 8.505338 7.222227 43 H 7.650583 8.911694 9.308598 8.540682 7.218220 31 32 33 34 35 31 C 0.000000 32 H 15.222828 0.000000 33 H 12.850787 4.165223 0.000000 34 H 12.113895 4.939471 3.522883 0.000000 35 H 13.616953 5.502497 6.990085 4.269242 0.000000 36 H 8.624515 6.675789 5.406498 4.531859 5.891874 37 H 6.588684 10.656422 7.235735 7.090301 10.283390 38 H 4.579046 12.410981 9.228899 8.998495 11.725800 39 H 2.671549 14.540802 11.580538 11.185666 13.477408 40 H 2.673430 13.209462 11.385009 10.387792 11.341281 41 H 4.595643 10.793808 8.953516 7.953377 9.164221 42 H 10.812023 4.593925 3.830981 4.508110 6.114489 43 H 10.685351 5.155798 2.775877 4.419664 7.172536 36 37 38 39 40 36 H 0.000000 37 H 5.537938 0.000000 38 H 6.592387 2.217460 0.000000 39 H 8.315441 4.659947 2.455851 0.000000 40 H 6.552703 6.323170 4.965338 4.308371 0.000000 41 H 4.121813 4.793449 4.305554 4.963730 2.482522 42 H 2.687672 6.988702 8.339552 10.265160 8.871948 43 H 3.385691 5.984721 7.571692 9.711434 9.103825 41 42 43 41 H 0.000000 42 H 6.522392 0.000000 43 H 6.747777 1.784393 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400701 0.0577805 0.0549532 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1529141255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1081492172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.000013 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3068 2917. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1747 560. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.59122607 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000435 -0.000000103 -0.000000293 2 9 -0.000000041 0.000001227 0.000000007 3 9 0.000000549 0.000000163 0.000000403 4 8 -0.000000327 0.000000191 -0.000000229 5 1 -0.000000390 0.000000348 -0.000000254 6 7 -0.000000293 0.000000183 -0.000000204 7 7 0.000000134 0.000000071 0.000000032 8 7 -0.000000095 -0.000000045 -0.000000030 9 7 0.000000070 -0.000000211 -0.000000067 10 7 0.000000353 -0.000000807 0.000000220 11 6 -0.000000043 0.000000233 0.000000014 12 6 -0.000000329 0.000000038 -0.000000278 13 6 -0.000000043 -0.000000159 -0.000000031 14 6 -0.000000096 0.000000048 0.000000115 15 6 0.000000114 0.000000403 0.000000064 16 6 -0.000000046 0.000000676 -0.000000041 17 6 0.000000040 0.000000965 0.000000027 18 6 0.000000365 0.000000912 0.000000283 19 6 0.000000472 0.000000711 0.000000320 20 6 0.000000307 0.000000371 0.000000229 21 6 0.000000052 -0.000000070 -0.000000018 22 6 -0.000000102 -0.000000056 -0.000000027 23 6 -0.000000400 -0.000000228 -0.000000313 24 6 -0.000000146 -0.000000313 -0.000000060 25 6 -0.000000032 -0.000000386 -0.000000047 26 6 -0.000000195 -0.000000529 -0.000000169 27 6 -0.000000120 -0.000000558 -0.000000060 28 6 0.000000170 -0.000000624 0.000000096 29 6 0.000000324 -0.000000505 0.000000258 30 6 0.000000229 -0.000000381 0.000000158 31 6 0.000000264 -0.000000737 0.000000128 32 1 0.000000064 0.000000284 0.000000045 33 1 -0.000000517 0.000000010 -0.000000337 34 1 -0.000000285 0.000000684 -0.000000169 35 1 0.000000439 0.000001174 0.000000329 36 1 0.000000263 -0.000000030 0.000000182 37 1 -0.000000571 -0.000000333 -0.000000397 38 1 -0.000000400 -0.000000568 -0.000000298 39 1 -0.000000223 -0.000000741 -0.000000186 40 1 0.000000530 -0.000000467 0.000000358 41 1 0.000000351 -0.000000271 0.000000239 42 1 0.000000165 -0.000000224 0.000000112 43 1 -0.000000123 -0.000000345 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001227 RMS 0.000000359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000020 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 31 DE= 2.59D-11 DEPred=-4.47D-12 R=-5.80D+00 Trust test=-5.80D+00 RLast= 2.88D-05 DXMaxT set to 9.59D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00039 0.00317 0.00545 0.00664 0.01108 Eigenvalues --- 0.01293 0.01449 0.01550 0.01568 0.01795 Eigenvalues --- 0.01814 0.01835 0.01895 0.02015 0.02062 Eigenvalues --- 0.02079 0.02106 0.02124 0.02128 0.02165 Eigenvalues --- 0.02166 0.02181 0.02195 0.02200 0.02227 Eigenvalues --- 0.02278 0.02341 0.02420 0.02447 0.02469 Eigenvalues --- 0.02554 0.03823 0.04561 0.05370 0.05484 Eigenvalues --- 0.05635 0.06447 0.06616 0.07124 0.07371 Eigenvalues --- 0.07911 0.08447 0.09174 0.11837 0.12774 Eigenvalues --- 0.15110 0.15573 0.15844 0.15883 0.15967 Eigenvalues --- 0.15999 0.16001 0.16006 0.16022 0.16103 Eigenvalues --- 0.16145 0.16590 0.19056 0.21167 0.22018 Eigenvalues --- 0.22905 0.23073 0.23353 0.23695 0.23856 Eigenvalues --- 0.24046 0.24424 0.24689 0.24805 0.24957 Eigenvalues --- 0.25067 0.25480 0.25875 0.26040 0.26379 Eigenvalues --- 0.26916 0.29516 0.32731 0.33856 0.34296 Eigenvalues --- 0.34466 0.34910 0.35021 0.35268 0.35293 Eigenvalues --- 0.35312 0.35384 0.35416 0.35582 0.35750 Eigenvalues --- 0.35857 0.36039 0.36420 0.37207 0.40204 Eigenvalues --- 0.40915 0.41234 0.41264 0.41721 0.42351 Eigenvalues --- 0.43619 0.43922 0.44648 0.44989 0.45434 Eigenvalues --- 0.45945 0.46557 0.46652 0.46937 0.48433 Eigenvalues --- 0.48868 0.51438 0.52042 0.52302 0.53006 Eigenvalues --- 0.53678 0.54498 0.55068 0.56421 0.57082 Eigenvalues --- 0.59992 0.66948 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=-5.72512557D-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: 0.57109 0.42891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35887 -0.00000 0.00000 0.00000 0.00000 3.35887 R2 3.18188 -0.00000 0.00000 0.00000 0.00000 3.18188 R3 2.55220 -0.00000 0.00000 -0.00000 -0.00000 2.55220 R4 2.60029 0.00000 -0.00000 0.00000 0.00000 2.60029 R5 1.82757 0.00000 0.00000 0.00000 0.00000 1.82757 R6 2.66596 -0.00000 0.00000 -0.00000 -0.00000 2.66596 R7 2.56889 0.00000 -0.00000 0.00000 0.00000 2.56889 R8 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54394 0.00000 -0.00000 0.00000 0.00000 2.54394 R12 2.71905 0.00000 0.00000 -0.00000 0.00000 2.71905 R13 2.53764 -0.00000 0.00000 -0.00000 0.00000 2.53764 R14 2.52650 0.00000 -0.00000 0.00000 0.00000 2.52650 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 -0.00000 -0.00000 0.00000 0.00000 2.04380 R17 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R18 2.92917 0.00000 -0.00000 0.00000 0.00000 2.92917 R19 2.05534 0.00000 -0.00000 0.00000 0.00000 2.05534 R20 2.06438 0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94836 0.00000 -0.00000 0.00000 0.00000 2.94836 R22 2.79025 -0.00000 0.00000 -0.00000 -0.00000 2.79025 R23 2.64007 0.00000 0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 0.00000 0.00000 -0.00000 -0.00000 2.63682 R25 2.62393 0.00000 -0.00000 0.00000 0.00000 2.62393 R26 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R27 2.64143 -0.00000 -0.00000 0.00000 0.00000 2.64143 R28 2.61811 -0.00000 0.00000 -0.00000 -0.00000 2.61811 R29 2.06108 0.00000 0.00000 -0.00000 0.00000 2.06108 R30 2.58863 0.00000 0.00000 -0.00000 -0.00000 2.58863 R31 2.60965 -0.00000 -0.00000 0.00000 0.00000 2.60965 R32 2.04985 -0.00000 -0.00000 0.00000 0.00000 2.04985 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R35 2.77639 -0.00000 -0.00000 -0.00000 -0.00000 2.77639 R36 2.64940 -0.00000 -0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 -0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 0.00000 -0.00000 0.00000 0.00000 2.62065 R39 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R40 2.64900 -0.00000 -0.00000 -0.00000 -0.00000 2.64900 R41 2.05002 -0.00000 -0.00000 0.00000 0.00000 2.05002 R42 2.65067 -0.00000 -0.00000 -0.00000 -0.00000 2.65067 R43 2.70193 -0.00000 -0.00000 0.00000 -0.00000 2.70193 R44 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R45 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55084 -0.00000 -0.00000 0.00000 0.00000 1.55084 A2 1.90294 -0.00000 -0.00000 0.00000 -0.00000 1.90294 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 0.00000 -0.00000 0.00000 0.00000 1.78475 A5 1.91695 -0.00000 0.00000 -0.00000 -0.00000 1.91695 A6 2.11054 0.00000 0.00000 -0.00000 -0.00000 2.11053 A7 2.24792 0.00000 -0.00000 0.00000 0.00000 2.24792 A8 1.95545 0.00000 -0.00000 -0.00000 -0.00000 1.95545 A9 2.01093 0.00000 0.00000 -0.00000 0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A12 1.92481 0.00000 -0.00000 0.00000 0.00000 1.92481 A13 2.21985 0.00000 -0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92931 0.00000 -0.00000 0.00000 0.00000 1.92931 A16 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A17 1.91698 -0.00000 -0.00000 0.00000 0.00000 1.91698 A18 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A19 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A20 1.91761 -0.00000 0.00000 -0.00000 -0.00000 1.91761 A21 1.82798 0.00000 -0.00000 0.00000 0.00000 1.82798 A22 1.95612 0.00000 -0.00000 -0.00000 -0.00000 1.95612 A23 1.95946 -0.00000 -0.00000 0.00000 0.00000 1.95946 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.93854 0.00000 -0.00000 0.00000 0.00000 1.93854 A26 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A27 2.08503 0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12787 -0.00000 0.00000 -0.00000 -0.00000 2.12787 A29 2.06560 -0.00000 -0.00000 0.00000 0.00000 2.06561 A30 2.07205 -0.00000 -0.00000 0.00000 0.00000 2.07205 A31 2.13398 0.00000 -0.00000 -0.00000 -0.00000 2.13398 A32 2.07552 -0.00000 0.00000 -0.00000 -0.00000 2.07552 A33 2.06524 -0.00000 -0.00000 0.00000 0.00000 2.06524 A34 2.09051 -0.00000 -0.00000 0.00000 0.00000 2.09051 A35 2.12665 0.00000 0.00000 -0.00000 -0.00000 2.12665 A36 2.07798 0.00000 0.00000 -0.00000 -0.00000 2.07798 A37 2.06161 -0.00000 0.00000 -0.00000 0.00000 2.06161 A38 2.14278 -0.00000 -0.00000 0.00000 0.00000 2.14278 A39 2.07542 -0.00000 -0.00000 0.00000 0.00000 2.07542 A40 2.04770 -0.00000 -0.00000 0.00000 0.00000 2.04770 A41 2.08941 0.00000 -0.00000 0.00000 0.00000 2.08941 A42 2.14498 0.00000 0.00000 -0.00000 -0.00000 2.14498 A43 2.22101 0.00000 -0.00000 0.00000 0.00000 2.22101 A44 2.04748 -0.00000 0.00000 0.00000 0.00000 2.04748 A45 2.01466 -0.00000 0.00000 -0.00000 -0.00000 2.01466 A46 1.96833 0.00000 0.00000 -0.00000 0.00000 1.96833 A47 2.19500 -0.00000 -0.00000 0.00000 0.00000 2.19500 A48 2.11839 -0.00000 -0.00000 -0.00000 -0.00000 2.11839 A49 1.95205 0.00000 -0.00000 -0.00000 -0.00000 1.95205 A50 2.10120 -0.00000 0.00000 -0.00000 0.00000 2.10120 A51 2.22986 0.00000 -0.00000 0.00000 -0.00000 2.22986 A52 1.99804 -0.00000 0.00000 0.00000 0.00000 1.99804 A53 2.09938 0.00000 0.00000 -0.00000 -0.00000 2.09938 A54 2.18571 0.00000 -0.00000 0.00000 -0.00000 2.18571 A55 2.12122 -0.00000 -0.00000 -0.00000 -0.00000 2.12122 A56 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08313 -0.00000 0.00000 0.00000 0.00000 2.08313 A58 2.10367 -0.00000 -0.00000 -0.00000 -0.00000 2.10367 A59 2.10865 0.00000 -0.00000 0.00000 -0.00000 2.10865 A60 2.07082 0.00000 0.00000 -0.00000 0.00000 2.07082 A61 2.08766 0.00000 -0.00000 0.00000 -0.00000 2.08766 A62 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A64 2.10036 0.00000 0.00000 -0.00000 0.00000 2.10036 A65 2.09081 -0.00000 -0.00000 -0.00000 -0.00000 2.09081 A66 2.09201 0.00000 -0.00000 0.00000 0.00000 2.09201 A67 2.08672 0.00000 -0.00000 -0.00000 -0.00000 2.08672 A68 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A69 2.10268 -0.00000 0.00000 0.00000 0.00000 2.10268 A70 2.10482 -0.00000 -0.00000 0.00000 -0.00000 2.10482 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09900 0.00000 0.00000 -0.00000 0.00000 2.09900 A73 3.14188 -0.00000 -0.00000 0.00000 -0.00000 3.14188 A74 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D1 -0.00817 -0.00000 -0.00000 0.00000 0.00000 -0.00817 D2 3.07555 -0.00000 -0.00000 0.00000 -0.00000 3.07555 D3 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 D4 3.13064 0.00000 -0.00000 -0.00000 -0.00000 3.13064 D5 -2.88276 0.00000 -0.00000 0.00000 -0.00000 -2.88276 D6 -0.81811 -0.00000 -0.00000 -0.00000 -0.00000 -0.81811 D7 1.29514 -0.00000 -0.00000 -0.00000 -0.00000 1.29514 D8 0.00334 0.00000 0.00000 0.00000 0.00000 0.00334 D9 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D10 -0.01072 -0.00000 -0.00000 -0.00000 -0.00000 -0.01072 D11 3.13056 -0.00000 -0.00000 -0.00000 -0.00000 3.13056 D12 -0.01168 0.00000 -0.00000 -0.00000 -0.00000 -0.01168 D13 -3.03080 -0.00000 -0.00000 -0.00000 -0.00000 -3.03080 D14 0.00515 -0.00000 0.00000 0.00000 0.00000 0.00515 D15 -3.12730 0.00000 -0.00000 0.00000 0.00000 -3.12730 D16 0.01485 -0.00000 0.00000 0.00000 0.00000 0.01485 D17 -3.12644 0.00000 0.00000 0.00000 0.00000 -3.12644 D18 3.02157 0.00000 0.00000 0.00000 0.00000 3.02157 D19 -0.11972 0.00000 0.00000 0.00000 0.00000 -0.11972 D20 1.75485 0.00000 -0.00000 0.00000 0.00000 1.75485 D21 -0.35503 0.00000 -0.00000 0.00000 0.00000 -0.35503 D22 -2.44379 0.00000 -0.00000 0.00000 0.00000 -2.44379 D23 -1.23875 0.00000 -0.00000 0.00000 0.00000 -1.23875 D24 2.93455 0.00000 -0.00000 0.00000 0.00000 2.93456 D25 0.84580 0.00000 -0.00000 0.00000 0.00000 0.84580 D26 0.01282 0.00000 0.00000 -0.00000 -0.00000 0.01282 D27 -3.07378 0.00000 0.00000 -0.00000 0.00000 -3.07378 D28 -0.01188 -0.00000 -0.00000 0.00000 -0.00000 -0.01188 D29 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D30 1.20704 -0.00000 0.00000 0.00000 0.00000 1.20704 D31 -0.89115 -0.00000 0.00000 0.00000 0.00000 -0.89115 D32 -2.95704 0.00000 0.00000 0.00000 0.00000 -2.95704 D33 -2.99505 -0.00000 0.00000 -0.00000 0.00000 -2.99505 D34 1.18995 -0.00000 0.00000 0.00000 0.00000 1.18995 D35 -0.87594 0.00000 0.00000 0.00000 0.00000 -0.87594 D36 -0.89370 -0.00000 0.00000 -0.00000 -0.00000 -0.89370 D37 -2.99189 -0.00000 0.00000 -0.00000 0.00000 -2.99189 D38 1.22541 0.00000 0.00000 -0.00000 0.00000 1.22541 D39 -0.08503 -0.00000 -0.00000 -0.00000 -0.00000 -0.08503 D40 -3.12106 0.00000 -0.00000 0.00000 -0.00000 -3.12106 D41 1.93258 -0.00000 -0.00000 -0.00000 -0.00000 1.93258 D42 -1.10344 -0.00000 -0.00000 0.00000 -0.00000 -1.10344 D43 -2.24588 -0.00000 -0.00000 -0.00000 -0.00000 -2.24588 D44 1.00128 -0.00000 -0.00000 -0.00000 -0.00000 1.00128 D45 0.14507 0.00000 0.00000 -0.00000 0.00000 0.14507 D46 -3.00552 0.00000 0.00000 -0.00000 0.00000 -3.00552 D47 -1.89509 0.00000 0.00000 -0.00000 0.00000 -1.89509 D48 1.23750 -0.00000 0.00000 -0.00000 0.00000 1.23750 D49 2.30388 0.00000 0.00000 -0.00000 0.00000 2.30388 D50 -0.84671 0.00000 0.00000 -0.00000 0.00000 -0.84671 D51 -3.06594 0.00000 -0.00000 0.00000 0.00000 -3.06594 D52 0.01347 0.00000 -0.00000 0.00000 0.00000 0.01347 D53 -0.02615 0.00000 -0.00000 0.00000 0.00000 -0.02615 D54 3.05325 0.00000 -0.00000 0.00000 0.00000 3.05325 D55 0.01750 -0.00000 0.00000 -0.00000 -0.00000 0.01750 D56 3.10867 -0.00000 0.00000 -0.00000 -0.00000 3.10867 D57 -3.01965 0.00000 0.00000 0.00000 0.00000 -3.01965 D58 0.07152 -0.00000 0.00000 -0.00000 -0.00000 0.07152 D59 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D60 -0.04803 0.00000 0.00000 -0.00000 -0.00000 -0.04803 D61 0.05471 -0.00000 0.00000 -0.00000 -0.00000 0.05471 D62 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12955 D63 -3.10513 0.00000 -0.00000 0.00000 -0.00000 -3.10513 D64 0.07862 0.00000 -0.00000 0.00000 0.00000 0.07862 D65 0.07973 -0.00000 -0.00000 0.00000 0.00000 0.07973 D66 -3.01971 -0.00000 -0.00000 0.00000 0.00000 -3.01971 D67 -0.03499 -0.00000 0.00000 -0.00000 -0.00000 -0.03499 D68 3.06239 -0.00000 0.00000 -0.00000 -0.00000 3.06239 D69 3.04968 -0.00000 -0.00000 -0.00000 -0.00000 3.04968 D70 -0.04033 0.00000 -0.00000 0.00000 0.00000 -0.04033 D71 0.06211 0.00000 -0.00000 0.00000 0.00000 0.06211 D72 3.14120 0.00000 -0.00000 0.00000 -0.00000 3.14120 D73 -3.07063 0.00000 0.00000 -0.00000 0.00000 -3.07063 D74 0.00846 0.00000 -0.00000 0.00000 0.00000 0.00846 D75 0.00555 -0.00000 0.00000 0.00000 0.00000 0.00555 D76 3.13510 -0.00000 -0.00000 0.00000 -0.00000 3.13510 D77 -3.12248 -0.00000 0.00000 -0.00000 0.00000 -3.12248 D78 0.00707 0.00000 0.00000 0.00000 0.00000 0.00707 D79 -3.01358 0.00000 0.00001 0.00000 0.00001 -3.01358 D80 0.12536 0.00000 0.00001 0.00000 0.00001 0.12537 D81 0.14070 0.00000 0.00001 -0.00000 0.00001 0.14071 D82 -3.00353 0.00000 0.00001 -0.00000 0.00001 -3.00353 D83 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D84 0.01123 0.00000 0.00000 -0.00000 0.00000 0.01123 D85 0.00353 -0.00000 0.00000 -0.00000 0.00000 0.00353 D86 -3.12771 0.00000 0.00000 -0.00000 0.00000 -3.12771 D87 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D88 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D89 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D90 3.14002 0.00000 -0.00000 0.00000 0.00000 3.14002 D91 -0.00143 0.00000 -0.00000 0.00000 -0.00000 -0.00143 D92 -3.13951 0.00000 0.00000 -0.00000 0.00000 -3.13951 D93 3.13003 -0.00000 -0.00000 0.00000 -0.00000 3.13003 D94 -0.00805 -0.00000 -0.00000 0.00000 -0.00000 -0.00805 D95 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 D96 -3.14087 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D97 3.13716 -0.00000 -0.00000 0.00000 -0.00000 3.13716 D98 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D99 0.00117 -0.00000 0.00000 -0.00000 0.00000 0.00117 D100 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D101 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D102 -0.00182 -0.00000 -0.00000 -0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D104 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 -0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.310083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180753 5.337688 7.760633 2 9 0 -0.065020 7.397997 1.233580 3 9 0 2.940599 10.139684 4.857109 4 8 0 2.665497 5.910304 5.075235 5 1 0 1.717451 5.731113 5.008943 6 7 0 4.866237 6.190557 1.581913 7 7 0 4.824299 8.209387 2.603227 8 7 0 4.673037 7.215008 3.505968 9 7 0 1.849751 7.718194 8.777637 10 7 0 -0.031433 9.146178 15.999711 11 6 0 4.939511 7.543284 1.469120 12 6 0 4.689533 6.023359 2.879916 13 6 0 4.375240 7.505710 4.883332 14 6 0 2.864899 7.303853 5.167557 15 6 0 2.033124 8.086927 4.104923 16 6 0 1.298520 7.379775 3.149894 17 6 0 0.637598 8.089867 2.156439 18 6 0 0.642039 9.487206 2.121384 19 6 0 1.402765 10.181197 3.048278 20 6 0 2.095001 9.476755 3.997510 21 6 0 2.499155 7.834634 6.495962 22 6 0 2.164196 7.109679 7.622599 23 6 0 1.772820 5.494256 9.386726 24 6 0 1.638340 6.841900 9.765002 25 6 0 1.282500 7.313142 11.110313 26 6 0 1.203378 6.432813 12.198601 27 6 0 0.864534 6.900115 13.459552 28 6 0 0.601191 8.264395 13.645028 29 6 0 0.680135 9.154661 12.563971 30 6 0 1.019314 8.676873 11.308321 31 6 0 0.252355 8.750497 14.943621 32 1 0 5.090026 8.052340 0.526825 33 1 0 4.570655 5.088838 3.407275 34 1 0 1.273408 6.296770 3.124860 35 1 0 0.010061 9.984986 1.384906 36 1 0 2.496339 8.912506 6.617725 37 1 0 1.634436 4.615745 10.003537 38 1 0 1.414604 5.375907 12.075001 39 1 0 0.805846 6.217283 14.300469 40 1 0 0.474913 10.209404 12.714432 41 1 0 1.082971 9.355023 10.464273 42 1 0 4.665026 8.536294 5.075375 43 1 0 4.939393 6.833897 5.534315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203526 0.000000 3 F 5.662772 5.447986 0.000000 4 O 2.788230 4.942395 4.243928 0.000000 5 H 2.818019 4.495449 4.577624 0.967106 0.000000 6 N 6.790860 5.088865 5.480018 4.138248 4.676588 7 N 6.467907 5.141957 3.514876 4.007123 4.645622 8 N 5.276171 5.257985 3.657958 2.862704 3.632680 9 N 2.609726 7.789844 4.735410 4.200201 4.262517 10 N 9.342418 14.869293 11.574870 11.708479 11.641231 11 C 7.215160 5.012176 4.713323 4.565286 5.118200 12 C 5.530417 5.215920 4.890010 2.988131 3.667619 13 C 4.218406 5.748756 2.999450 2.346352 3.198251 14 C 3.325342 4.906063 2.853778 1.410768 1.953281 15 C 4.576497 3.622353 2.367089 2.465581 2.542983 16 C 5.119313 2.351984 3.637046 2.781171 2.519852 17 C 6.431392 1.350564 4.098681 4.169202 3.855721 18 C 7.168491 2.377588 3.632258 5.061013 4.858265 19 C 6.802288 3.632316 2.374558 4.893217 4.873036 20 C 5.594669 4.077528 1.376017 3.769155 3.898124 21 C 2.817003 5.870120 2.862512 2.397745 2.692041 22 C 1.777436 6.772894 4.175125 2.859872 2.988516 23 C 1.683777 8.571795 6.592507 4.422547 4.384536 24 C 2.564052 8.717559 6.054641 4.890484 4.884691 25 C 3.991195 9.968594 7.059830 6.348449 6.318126 26 C 4.674412 11.080257 8.405733 7.290621 7.242089 27 C 6.054031 12.271363 9.423741 8.632495 8.573613 28 C 6.759196 12.459475 9.285315 9.123840 9.068932 29 C 6.316106 11.489946 8.091705 8.399326 8.359136 30 C 5.008512 10.213310 6.888345 7.015354 6.989068 31 C 8.182989 13.780247 10.530633 10.548696 10.486230 32 H 8.255978 5.244251 5.265776 5.581639 6.070563 33 H 4.972452 5.616640 5.501832 2.662053 3.334460 34 H 4.820114 2.565352 4.533013 2.427186 2.016658 35 H 8.182858 2.592498 4.546227 6.105154 5.843309 36 H 3.766319 6.151692 2.191598 3.379513 3.649125 37 H 2.418736 9.356346 7.661964 5.198762 5.118292 38 H 4.382034 11.127199 8.781812 7.130711 7.081460 39 H 6.740439 13.148995 10.446026 9.415810 9.348789 40 H 7.154273 11.832391 8.235411 9.035388 8.998531 41 H 4.965256 9.505447 5.958755 6.588794 6.579963 42 H 4.859352 6.199068 2.364773 3.300598 4.069601 43 H 3.847756 6.622589 3.921992 2.496875 3.445730 6 7 8 9 10 6 N 0.000000 7 N 2.262856 0.000000 8 N 2.188336 1.351521 0.000000 9 N 7.950554 6.871138 6.001220 0.000000 10 N 15.511149 14.280108 13.489072 7.598443 0.000000 11 C 1.359398 1.320291 2.080270 7.936727 15.440778 12 C 1.320603 2.207586 1.346195 6.761652 14.288755 13 C 3.587488 2.428104 1.438861 4.646381 12.069954 14 C 4.254600 3.351869 2.457261 3.772915 11.363030 15 C 4.241265 3.171867 2.843963 4.690826 12.119010 16 C 4.074483 3.663089 3.397250 5.664793 13.038663 17 C 4.671065 4.212170 4.344120 6.741493 13.899625 18 C 5.385423 4.399579 4.830000 6.992402 13.898842 19 C 5.483710 3.974041 4.438743 6.252338 13.071640 20 C 4.930919 3.316522 3.464590 5.099245 12.193597 21 C 5.696837 4.549738 3.748302 2.375147 9.921958 22 C 6.680995 5.786156 4.822036 1.342862 8.896298 23 C 8.424320 7.918290 6.779054 2.307121 7.766816 24 C 8.820800 7.956844 6.965925 1.336965 6.853425 25 C 10.241766 9.258407 8.326550 2.434588 5.384482 26 C 11.233401 10.408577 9.392137 3.711199 4.830687 27 C 12.553701 11.629863 10.661974 4.853889 3.507130 28 C 12.961874 11.821972 10.976415 5.054575 2.592737 29 C 12.120848 10.829776 10.087266 4.215182 3.508662 30 C 10.750981 9.511841 8.738619 2.830734 4.830471 31 C 14.365808 13.171211 12.357996 6.452649 1.162938 32 H 2.151634 2.099219 3.122546 8.870565 16.335116 33 H 2.152464 3.232438 2.130921 6.569446 14.007521 34 H 3.911571 4.066821 3.542016 5.857176 13.250793 35 H 6.165951 5.273893 5.823660 7.948288 14.638915 36 H 6.195549 4.693609 4.159633 2.551407 9.719356 37 H 9.156873 8.823495 7.629395 3.342811 7.697665 38 H 11.076206 10.457970 9.350295 4.067957 5.631102 39 H 13.350998 12.527645 11.509643 5.817572 3.488107 40 H 12.624097 11.187210 10.553978 4.857433 3.489970 41 H 10.159885 8.781005 8.117034 2.472225 5.650362 42 H 4.212748 2.498750 2.051561 4.722479 11.906712 43 H 4.005087 3.239829 2.080958 4.565853 11.814409 11 12 13 14 15 11 C 0.000000 12 C 2.088782 0.000000 13 C 3.460731 2.511935 0.000000 14 C 4.247326 3.194097 1.550051 0.000000 15 C 3.961071 3.579869 2.535594 1.560207 0.000000 16 C 4.013546 3.662202 3.533677 2.555440 1.397064 17 C 4.390628 4.605655 4.663384 3.826947 2.396684 18 C 4.761570 5.381061 5.048908 4.357443 2.798272 19 C 4.686246 5.302717 4.400143 3.861125 2.428954 20 C 4.268760 4.461677 3.141526 2.585199 1.395345 21 C 5.595478 4.599376 2.495689 1.476536 2.449063 22 C 6.764296 5.481830 3.542477 2.560453 3.653250 23 C 8.770116 7.150227 5.576657 4.718969 5.889580 24 C 8.956078 7.575235 5.635776 4.780622 5.808825 25 C 10.314035 9.000602 6.955388 6.149831 7.087854 26 C 11.415499 9.957852 8.045184 7.277015 8.302542 27 C 12.680283 11.283972 9.286730 8.539418 9.501749 28 C 12.945801 11.731343 9.570077 8.826921 9.648603 29 C 11.993104 10.938978 8.681305 7.931306 8.632852 30 C 10.651894 9.568158 7.342639 6.557466 7.298274 31 C 14.317437 13.139970 10.943359 10.222016 11.004038 32 H 1.081532 3.132762 4.448468 5.200751 4.706232 33 H 3.149096 1.079615 2.838697 3.303708 3.989275 34 H 4.211363 3.435791 3.764986 2.778430 2.177695 35 H 5.501679 6.310864 6.118870 5.444908 3.885087 36 H 5.861057 5.208501 2.918469 2.196950 2.685205 37 H 9.608865 7.877878 6.486941 5.668039 6.855779 38 H 11.384517 9.782328 8.063594 7.316634 8.441230 39 H 13.545811 12.064396 10.152984 9.424989 10.437957 40 H 12.389426 11.489286 9.156890 8.432649 9.003143 41 H 9.953295 9.034917 6.738390 5.952963 6.553792 42 H 3.750532 3.336987 1.087640 2.183544 2.840883 43 H 4.126626 2.786617 1.092420 2.158448 3.472700 16 17 18 19 20 16 C 0.000000 17 C 1.388525 0.000000 18 C 2.435172 1.397787 0.000000 19 C 2.805201 2.398858 1.385446 0.000000 20 C 2.397949 2.727092 2.372985 1.369843 0.000000 21 C 3.583936 4.728848 5.031582 4.312187 3.016980 22 C 4.563709 5.759355 6.183281 5.562230 4.330023 23 C 6.532857 7.765500 8.367050 7.891785 6.708781 24 C 6.645633 7.774905 8.149550 7.504717 6.357276 25 C 7.960714 9.010609 9.270253 8.557839 7.478860 26 C 9.098620 10.193673 10.544891 9.890326 8.793092 27 C 10.329931 11.367823 11.631707 10.929310 9.883489 28 C 10.555409 11.489973 11.588413 10.798507 9.837473 29 C 9.599868 10.461946 10.447950 9.598144 8.688489 30 C 8.265613 9.178629 9.230319 8.404661 7.432689 31 C 11.919117 12.810031 12.849294 12.036176 11.123854 32 H 4.659222 4.741431 4.938223 4.948298 4.800499 33 H 4.002688 5.102912 6.035991 6.008039 5.072579 34 H 1.083586 2.134781 3.403598 3.887335 3.398358 35 H 3.400357 2.140220 1.090679 2.178286 3.380972 36 H 3.976165 4.902523 4.897529 3.942896 2.710161 37 H 7.397643 8.639454 9.319030 8.910867 7.740407 38 H 9.148033 10.312478 10.796951 10.226079 9.084369 39 H 11.221829 12.288708 12.611477 11.944904 10.882878 40 H 10.008272 10.769871 10.618953 9.710624 8.896414 41 H 7.579459 8.415407 8.355578 7.468722 6.546605 42 H 4.047021 4.993963 5.080820 4.178179 2.941308 43 H 4.386275 5.611858 6.095523 5.467407 4.175768 21 22 23 24 25 21 C 0.000000 22 C 1.380966 0.000000 23 C 3.789650 2.423822 0.000000 24 C 3.523229 2.222188 1.406172 0.000000 25 C 4.800462 3.603184 2.553333 1.469201 0.000000 26 C 6.013670 4.724523 3.018575 2.505783 1.402002 27 C 7.213660 5.983566 4.403332 3.775165 2.421613 28 C 7.409191 6.328191 5.213398 4.260724 2.791746 29 C 6.470860 5.549914 4.968642 3.755163 2.422221 30 C 5.104713 4.165501 3.793330 2.476319 1.402939 31 C 8.789190 7.742402 6.617704 5.690500 4.221545 32 H 6.510807 7.732987 9.800280 9.935955 11.271818 33 H 4.622823 5.257737 6.614082 7.217506 8.665811 34 H 3.902795 4.656606 6.332804 6.672468 8.049879 35 H 6.078034 7.198367 9.343613 9.097049 10.165697 36 H 1.084732 2.090520 4.458170 3.863797 4.920846 37 H 4.838601 3.488441 1.082307 2.238902 2.936794 38 H 6.192517 4.836501 2.714618 2.745049 2.168168 39 H 8.148217 6.872804 5.059908 4.653349 3.406641 40 H 6.957474 6.195864 5.915302 4.625233 3.407892 41 H 4.479358 3.779646 4.067249 2.667058 2.150920 42 H 2.683541 3.844182 6.017192 5.833044 7.025529 43 H 2.807313 3.484065 5.163613 5.366165 6.685380 26 27 28 29 30 26 C 0.000000 27 C 1.386789 0.000000 28 C 2.410285 1.401788 0.000000 29 C 2.795663 2.432909 1.402673 0.000000 30 C 2.421216 2.794392 2.409391 1.385633 0.000000 31 C 3.716348 2.449722 1.429799 2.451343 3.716054 32 H 12.408032 13.654224 13.866573 12.866822 11.541291 33 H 9.509587 10.865741 11.430328 10.747657 9.376169 34 H 9.075031 10.360361 10.723682 9.880097 8.526341 35 H 11.444559 12.491743 12.394372 11.229868 10.060016 36 H 6.242340 7.315949 7.307163 6.222144 4.923293 37 H 2.881988 4.213685 5.257442 5.297949 4.309710 38 H 1.084871 2.131377 3.386737 3.880402 3.411808 39 H 2.149961 1.084825 2.159202 3.414589 3.879189 40 H 3.880642 3.414440 2.159865 1.085006 2.149923 41 H 3.400251 3.878916 3.396879 2.147360 1.084600 42 H 8.194388 9.349612 9.488290 8.505339 7.222229 43 H 7.650581 8.911692 9.308598 8.540684 7.218222 31 32 33 34 35 31 C 0.000000 32 H 15.222828 0.000000 33 H 12.850788 4.165223 0.000000 34 H 12.113895 4.939472 3.522881 0.000000 35 H 13.616954 5.502496 6.990083 4.269242 0.000000 36 H 8.624515 6.675789 5.406497 4.531859 5.891875 37 H 6.588684 10.656423 7.235735 7.090302 10.283392 38 H 4.579046 12.410979 9.228897 8.998498 11.725804 39 H 2.671549 14.540801 11.580537 11.185668 13.477412 40 H 2.673430 13.209464 11.385010 10.387790 11.341279 41 H 4.595643 10.793810 8.953518 7.953374 9.164218 42 H 10.812023 4.593925 3.830981 4.508110 6.114489 43 H 10.685351 5.155798 2.775878 4.419664 7.172536 36 37 38 39 40 36 H 0.000000 37 H 5.537938 0.000000 38 H 6.592386 2.217462 0.000000 39 H 8.315441 4.659947 2.455851 0.000000 40 H 6.552705 6.323169 4.965338 4.308371 0.000000 41 H 4.121815 4.793448 4.305554 4.963730 2.482522 42 H 2.687672 6.988702 8.339548 10.265156 8.871952 43 H 3.385692 5.984721 7.571688 9.711430 9.103829 41 42 43 41 H 0.000000 42 H 6.522396 0.000000 43 H 6.747781 1.784393 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400701 0.0577805 0.0549532 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1529065533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1081416423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= -0.000005 0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2532 349. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2015 747. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.59122607 A.U. after 2 cycles NFock= 2 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 -0.000000429 -0.000000104 -0.000000334 2 9 -0.000000055 0.000001214 -0.000000005 3 9 0.000000508 0.000000129 0.000000364 4 8 -0.000000316 0.000000172 -0.000000237 5 1 -0.000000388 0.000000350 -0.000000252 6 7 -0.000000290 0.000000231 -0.000000195 7 7 0.000000120 0.000000104 0.000000039 8 7 -0.000000099 -0.000000046 -0.000000028 9 7 0.000000058 -0.000000190 -0.000000068 10 7 0.000000337 -0.000000792 0.000000260 11 6 -0.000000043 0.000000162 -0.000000015 12 6 -0.000000323 0.000000026 -0.000000282 13 6 -0.000000043 -0.000000166 -0.000000006 14 6 -0.000000080 0.000000048 0.000000064 15 6 0.000000128 0.000000445 0.000000087 16 6 -0.000000067 0.000000635 -0.000000048 17 6 0.000000053 0.000000987 0.000000032 18 6 0.000000382 0.000000992 0.000000306 19 6 0.000000485 0.000000565 0.000000356 20 6 0.000000320 0.000000486 0.000000198 21 6 0.000000051 -0.000000031 0.000000015 22 6 -0.000000098 -0.000000069 -0.000000039 23 6 -0.000000403 -0.000000269 -0.000000288 24 6 -0.000000135 -0.000000294 -0.000000079 25 6 -0.000000035 -0.000000372 -0.000000055 26 6 -0.000000218 -0.000000557 -0.000000094 27 6 -0.000000155 -0.000000456 -0.000000035 28 6 0.000000143 -0.000000583 0.000000183 29 6 0.000000328 -0.000000580 0.000000354 30 6 0.000000223 -0.000000323 0.000000187 31 6 0.000000336 -0.000000822 -0.000000105 32 1 0.000000059 0.000000290 0.000000057 33 1 -0.000000514 0.000000002 -0.000000338 34 1 -0.000000277 0.000000676 -0.000000173 35 1 0.000000441 0.000001167 0.000000333 36 1 0.000000261 -0.000000036 0.000000180 37 1 -0.000000574 -0.000000342 -0.000000384 38 1 -0.000000411 -0.000000582 -0.000000312 39 1 -0.000000235 -0.000000745 -0.000000216 40 1 0.000000554 -0.000000480 0.000000341 41 1 0.000000372 -0.000000273 0.000000233 42 1 0.000000166 -0.000000221 0.000000113 43 1 -0.000000136 -0.000000349 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001214 RMS 0.000000362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000029 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 32 DE= -2.82D-11 DEPred=-1.31D-12 R= 2.15D+01 Trust test= 2.15D+01 RLast= 1.26D-05 DXMaxT set to 9.59D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00333 0.00545 0.00642 0.01098 Eigenvalues --- 0.01293 0.01456 0.01564 0.01583 0.01795 Eigenvalues --- 0.01824 0.01852 0.01886 0.02017 0.02062 Eigenvalues --- 0.02079 0.02103 0.02124 0.02128 0.02165 Eigenvalues --- 0.02167 0.02182 0.02195 0.02200 0.02241 Eigenvalues --- 0.02282 0.02338 0.02423 0.02447 0.02468 Eigenvalues --- 0.02555 0.03832 0.04573 0.05376 0.05506 Eigenvalues --- 0.05634 0.06412 0.06625 0.07129 0.07389 Eigenvalues --- 0.07907 0.08447 0.09191 0.11774 0.12793 Eigenvalues --- 0.15134 0.15604 0.15864 0.15870 0.15970 Eigenvalues --- 0.15999 0.16002 0.16006 0.16022 0.16103 Eigenvalues --- 0.16150 0.16633 0.19201 0.21134 0.22013 Eigenvalues --- 0.22911 0.23085 0.23368 0.23696 0.23829 Eigenvalues --- 0.24048 0.24459 0.24694 0.24817 0.24955 Eigenvalues --- 0.25072 0.25479 0.25876 0.26044 0.26437 Eigenvalues --- 0.26951 0.29519 0.32669 0.33865 0.34302 Eigenvalues --- 0.34455 0.34910 0.35028 0.35266 0.35294 Eigenvalues --- 0.35311 0.35383 0.35425 0.35587 0.35756 Eigenvalues --- 0.35870 0.36058 0.36409 0.37394 0.40170 Eigenvalues --- 0.40870 0.41209 0.41263 0.41743 0.42350 Eigenvalues --- 0.43533 0.43886 0.44670 0.45043 0.45431 Eigenvalues --- 0.45946 0.46569 0.46645 0.46940 0.48431 Eigenvalues --- 0.48838 0.51473 0.52068 0.52290 0.52937 Eigenvalues --- 0.53651 0.54465 0.55057 0.56371 0.57074 Eigenvalues --- 0.59990 0.67010 1.26153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.46395400D-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: 0.58440 0.41560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35887 -0.00000 -0.00000 -0.00000 -0.00000 3.35887 R2 3.18188 0.00000 -0.00000 0.00000 -0.00000 3.18188 R3 2.55220 -0.00000 0.00000 -0.00000 -0.00000 2.55220 R4 2.60029 0.00000 -0.00000 0.00000 0.00000 2.60029 R5 1.82757 0.00000 -0.00000 0.00000 -0.00000 1.82757 R6 2.66596 -0.00000 0.00000 -0.00000 -0.00000 2.66596 R7 2.56889 -0.00000 -0.00000 -0.00000 -0.00000 2.56889 R8 2.49558 -0.00000 0.00000 -0.00000 -0.00000 2.49558 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54394 0.00000 -0.00000 0.00000 0.00000 2.54394 R12 2.71905 0.00000 -0.00000 0.00000 0.00000 2.71905 R13 2.53764 -0.00000 -0.00000 -0.00000 -0.00000 2.53764 R14 2.52650 0.00000 -0.00000 0.00000 0.00000 2.52650 R15 2.19763 0.00000 0.00000 0.00000 0.00000 2.19763 R16 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 R17 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R18 2.92917 -0.00000 -0.00000 0.00000 0.00000 2.92917 R19 2.05534 0.00000 -0.00000 0.00000 0.00000 2.05534 R20 2.06438 0.00000 -0.00000 0.00000 0.00000 2.06438 R21 2.94836 0.00000 -0.00000 0.00000 0.00000 2.94836 R22 2.79025 -0.00000 0.00000 -0.00000 -0.00000 2.79025 R23 2.64007 0.00000 0.00000 0.00000 0.00000 2.64007 R24 2.63682 0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62393 0.00000 -0.00000 0.00000 0.00000 2.62393 R26 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R27 2.64143 -0.00000 -0.00000 -0.00000 -0.00000 2.64143 R28 2.61811 -0.00000 0.00000 -0.00000 0.00000 2.61811 R29 2.06108 0.00000 -0.00000 0.00000 -0.00000 2.06108 R30 2.58863 -0.00000 0.00000 -0.00000 0.00000 2.58863 R31 2.60965 -0.00000 -0.00000 -0.00000 -0.00000 2.60965 R32 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R33 2.65728 0.00000 0.00000 0.00000 0.00000 2.65728 R34 2.04526 0.00000 -0.00000 0.00000 0.00000 2.04526 R35 2.77639 0.00000 0.00000 0.00000 0.00000 2.77639 R36 2.64940 0.00000 0.00000 0.00000 0.00000 2.64940 R37 2.65117 0.00000 0.00000 0.00000 0.00000 2.65117 R38 2.62065 -0.00000 -0.00000 0.00000 -0.00000 2.62065 R39 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R40 2.64900 -0.00000 0.00000 -0.00000 -0.00000 2.64900 R41 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R42 2.65067 -0.00000 0.00000 -0.00000 -0.00000 2.65067 R43 2.70193 -0.00000 0.00000 -0.00000 -0.00000 2.70193 R44 2.61847 -0.00000 -0.00000 -0.00000 -0.00000 2.61847 R45 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R46 2.04960 0.00000 -0.00000 0.00000 0.00000 2.04960 A1 1.55084 0.00000 -0.00000 -0.00000 -0.00000 1.55084 A2 1.90294 -0.00000 0.00000 -0.00000 -0.00000 1.90294 A3 1.78723 0.00000 0.00000 0.00000 0.00000 1.78723 A4 1.78475 -0.00000 -0.00000 0.00000 -0.00000 1.78475 A5 1.91695 -0.00000 0.00000 -0.00000 -0.00000 1.91695 A6 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A7 2.24792 0.00000 -0.00000 0.00000 0.00000 2.24792 A8 1.95545 0.00000 0.00000 -0.00000 0.00000 1.95545 A9 2.01093 0.00000 -0.00000 0.00000 0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 -0.00000 -0.00000 0.00000 -0.00000 2.12125 A12 1.92481 -0.00000 -0.00000 0.00000 0.00000 1.92481 A13 2.21985 0.00000 -0.00000 0.00000 0.00000 2.21985 A14 2.13853 -0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92931 -0.00000 -0.00000 -0.00000 -0.00000 1.92931 A16 1.88107 0.00000 0.00000 -0.00000 -0.00000 1.88107 A17 1.91698 0.00000 -0.00000 0.00000 0.00000 1.91698 A18 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A19 1.89003 0.00000 -0.00000 0.00000 0.00000 1.89003 A20 1.91761 -0.00000 0.00000 -0.00000 0.00000 1.91761 A21 1.82798 0.00000 -0.00000 0.00000 0.00000 1.82798 A22 1.95612 -0.00000 0.00000 -0.00000 -0.00000 1.95612 A23 1.95946 -0.00000 -0.00000 0.00000 0.00000 1.95946 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.93854 0.00000 -0.00000 0.00000 0.00000 1.93854 A26 1.87578 0.00000 -0.00000 0.00000 0.00000 1.87578 A27 2.08503 -0.00000 0.00000 -0.00000 -0.00000 2.08503 A28 2.12787 0.00000 0.00000 0.00000 0.00000 2.12787 A29 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 A30 2.07205 -0.00000 -0.00000 0.00000 -0.00000 2.07205 A31 2.13398 0.00000 0.00000 0.00000 0.00000 2.13398 A32 2.07552 0.00000 0.00000 -0.00000 -0.00000 2.07552 A33 2.06524 -0.00000 -0.00000 -0.00000 -0.00000 2.06524 A34 2.09051 0.00000 -0.00000 0.00000 0.00000 2.09051 A35 2.12665 -0.00000 0.00000 -0.00000 0.00000 2.12665 A36 2.07798 -0.00000 0.00000 -0.00000 0.00000 2.07798 A37 2.06161 -0.00000 -0.00000 -0.00000 -0.00000 2.06161 A38 2.14278 0.00000 -0.00000 0.00000 -0.00000 2.14278 A39 2.07542 0.00000 -0.00000 0.00000 -0.00000 2.07542 A40 2.04770 -0.00000 -0.00000 0.00000 -0.00000 2.04770 A41 2.08941 0.00000 -0.00000 0.00000 -0.00000 2.08941 A42 2.14498 -0.00000 0.00000 -0.00000 0.00000 2.14498 A43 2.22101 0.00000 -0.00000 0.00000 0.00000 2.22101 A44 2.04748 -0.00000 -0.00000 0.00000 -0.00000 2.04748 A45 2.01466 -0.00000 0.00000 -0.00000 0.00000 2.01466 A46 1.96833 0.00000 -0.00000 0.00000 0.00000 1.96833 A47 2.19500 0.00000 -0.00000 0.00000 0.00000 2.19500 A48 2.11839 -0.00000 0.00000 -0.00000 -0.00000 2.11839 A49 1.95205 -0.00000 0.00000 -0.00000 -0.00000 1.95205 A50 2.10120 0.00000 -0.00000 -0.00000 -0.00000 2.10120 A51 2.22986 0.00000 0.00000 0.00000 0.00000 2.22986 A52 1.99804 -0.00000 -0.00000 -0.00000 -0.00000 1.99804 A53 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A54 2.18571 0.00000 0.00000 0.00000 0.00000 2.18571 A55 2.12122 0.00000 0.00000 -0.00000 0.00000 2.12122 A56 2.07882 0.00000 -0.00000 0.00000 0.00000 2.07882 A57 2.08313 -0.00000 -0.00000 -0.00000 -0.00000 2.08313 A58 2.10367 -0.00000 0.00000 -0.00000 -0.00000 2.10367 A59 2.10865 0.00000 0.00000 -0.00000 0.00000 2.10865 A60 2.07082 0.00000 -0.00000 0.00000 0.00000 2.07082 A61 2.08766 0.00000 0.00000 0.00000 0.00000 2.08766 A62 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.09425 0.00000 -0.00000 0.00000 0.00000 2.09425 A64 2.10036 0.00000 -0.00000 0.00000 0.00000 2.10036 A65 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A66 2.09201 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A67 2.08672 0.00000 0.00000 0.00000 0.00000 2.08672 A68 2.09378 0.00000 0.00000 0.00000 0.00000 2.09378 A69 2.10268 -0.00000 -0.00000 -0.00000 -0.00000 2.10268 A70 2.10482 -0.00000 0.00000 -0.00000 -0.00000 2.10482 A71 2.07937 -0.00000 -0.00000 -0.00000 -0.00000 2.07937 A72 2.09900 0.00000 -0.00000 0.00000 0.00000 2.09900 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D1 -0.00817 0.00000 -0.00000 0.00000 0.00000 -0.00817 D2 3.07555 0.00000 0.00000 0.00000 0.00000 3.07555 D3 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D4 3.13064 -0.00000 0.00000 -0.00000 0.00000 3.13064 D5 -2.88276 0.00000 0.00000 0.00000 0.00000 -2.88275 D6 -0.81811 -0.00000 0.00000 0.00000 0.00000 -0.81811 D7 1.29514 0.00000 0.00000 0.00000 0.00000 1.29514 D8 0.00334 0.00000 -0.00000 0.00000 0.00000 0.00334 D9 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D10 -0.01072 -0.00000 0.00000 -0.00000 -0.00000 -0.01072 D11 3.13056 -0.00000 0.00000 -0.00000 -0.00000 3.13056 D12 -0.01168 0.00000 0.00000 0.00000 0.00000 -0.01168 D13 -3.03080 0.00000 0.00000 0.00000 0.00000 -3.03080 D14 0.00515 -0.00000 -0.00000 -0.00000 -0.00000 0.00515 D15 -3.12730 -0.00000 -0.00000 -0.00000 -0.00000 -3.12730 D16 0.01485 -0.00000 -0.00000 -0.00000 -0.00000 0.01485 D17 -3.12644 0.00000 -0.00000 0.00000 0.00000 -3.12644 D18 3.02157 -0.00000 -0.00000 -0.00000 -0.00000 3.02157 D19 -0.11972 0.00000 -0.00000 -0.00000 -0.00000 -0.11972 D20 1.75485 -0.00000 -0.00000 0.00000 0.00000 1.75486 D21 -0.35503 0.00000 -0.00000 0.00000 0.00000 -0.35503 D22 -2.44379 0.00000 -0.00000 0.00000 0.00000 -2.44378 D23 -1.23875 -0.00000 -0.00000 0.00000 0.00000 -1.23875 D24 2.93456 0.00000 -0.00000 0.00000 0.00000 2.93456 D25 0.84580 0.00000 -0.00000 0.00000 0.00000 0.84580 D26 0.01282 -0.00000 0.00000 -0.00000 -0.00000 0.01282 D27 -3.07378 -0.00000 -0.00000 -0.00000 -0.00000 -3.07378 D28 -0.01188 0.00000 0.00000 0.00000 0.00000 -0.01188 D29 3.14110 0.00000 -0.00000 0.00000 -0.00000 3.14110 D30 1.20704 -0.00000 -0.00000 -0.00000 -0.00000 1.20704 D31 -0.89115 0.00000 -0.00000 0.00000 0.00000 -0.89115 D32 -2.95704 0.00000 -0.00000 0.00000 0.00000 -2.95704 D33 -2.99505 -0.00000 -0.00000 -0.00000 -0.00000 -2.99505 D34 1.18995 0.00000 -0.00000 -0.00000 -0.00000 1.18995 D35 -0.87594 -0.00000 -0.00000 -0.00000 -0.00000 -0.87594 D36 -0.89370 -0.00000 0.00000 -0.00000 -0.00000 -0.89370 D37 -2.99189 0.00000 -0.00000 -0.00000 -0.00000 -2.99189 D38 1.22541 0.00000 -0.00000 -0.00000 -0.00000 1.22541 D39 -0.08503 0.00000 0.00000 -0.00000 -0.00000 -0.08503 D40 -3.12106 0.00000 0.00000 -0.00000 -0.00000 -3.12106 D41 1.93258 0.00000 0.00000 -0.00000 -0.00000 1.93258 D42 -1.10344 0.00000 0.00000 -0.00000 -0.00000 -1.10344 D43 -2.24588 -0.00000 0.00000 -0.00000 -0.00000 -2.24588 D44 1.00128 -0.00000 0.00000 -0.00000 -0.00000 1.00128 D45 0.14507 -0.00000 -0.00000 -0.00000 -0.00000 0.14507 D46 -3.00552 -0.00000 -0.00000 -0.00000 -0.00000 -3.00552 D47 -1.89509 -0.00000 -0.00000 -0.00000 -0.00000 -1.89509 D48 1.23750 -0.00000 -0.00000 -0.00000 -0.00000 1.23750 D49 2.30388 -0.00000 -0.00000 -0.00000 -0.00000 2.30388 D50 -0.84671 -0.00000 -0.00000 -0.00000 -0.00000 -0.84671 D51 -3.06594 -0.00000 -0.00000 0.00000 0.00000 -3.06594 D52 0.01347 -0.00000 -0.00000 0.00000 0.00000 0.01347 D53 -0.02615 -0.00000 -0.00000 -0.00000 -0.00000 -0.02615 D54 3.05325 0.00000 -0.00000 0.00000 0.00000 3.05325 D55 0.01750 -0.00000 0.00000 -0.00000 -0.00000 0.01750 D56 3.10867 0.00000 0.00000 -0.00000 -0.00000 3.10867 D57 -3.01965 -0.00000 -0.00000 0.00000 -0.00000 -3.01965 D58 0.07152 0.00000 0.00000 -0.00000 0.00000 0.07152 D59 3.13623 0.00000 0.00000 0.00000 0.00000 3.13623 D60 -0.04803 -0.00000 0.00000 0.00000 0.00000 -0.04803 D61 0.05471 -0.00000 0.00000 -0.00000 -0.00000 0.05471 D62 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12955 D63 -3.10513 -0.00000 0.00000 -0.00000 -0.00000 -3.10513 D64 0.07862 -0.00000 -0.00000 -0.00000 -0.00000 0.07862 D65 0.07973 0.00000 -0.00000 -0.00000 -0.00000 0.07973 D66 -3.01971 0.00000 -0.00000 -0.00000 -0.00000 -3.01971 D67 -0.03499 -0.00000 0.00000 -0.00000 -0.00000 -0.03499 D68 3.06239 -0.00000 0.00000 0.00000 0.00000 3.06239 D69 3.04968 0.00000 0.00000 0.00000 0.00000 3.04968 D70 -0.04033 -0.00000 -0.00000 0.00000 -0.00000 -0.04033 D71 0.06211 -0.00000 -0.00000 -0.00000 -0.00000 0.06211 D72 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D73 -3.07063 -0.00000 -0.00000 -0.00000 -0.00000 -3.07063 D74 0.00846 -0.00000 -0.00000 0.00000 0.00000 0.00846 D75 0.00555 0.00000 -0.00000 0.00000 -0.00000 0.00555 D76 3.13510 0.00000 0.00000 0.00000 0.00000 3.13510 D77 -3.12248 -0.00000 -0.00000 0.00000 -0.00000 -3.12248 D78 0.00707 -0.00000 -0.00000 0.00000 -0.00000 0.00707 D79 -3.01358 -0.00000 -0.00000 0.00000 -0.00000 -3.01358 D80 0.12537 -0.00000 -0.00000 0.00000 -0.00000 0.12537 D81 0.14071 -0.00000 -0.00000 0.00000 -0.00000 0.14071 D82 -3.00353 -0.00000 -0.00000 0.00000 -0.00000 -3.00353 D83 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D84 0.01123 -0.00000 -0.00000 -0.00000 -0.00000 0.01123 D85 0.00353 0.00000 -0.00000 -0.00000 -0.00000 0.00353 D86 -3.12771 -0.00000 -0.00000 -0.00000 -0.00000 -3.12771 D87 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D88 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D89 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D90 3.14002 -0.00000 -0.00000 0.00000 0.00000 3.14002 D91 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D92 -3.13951 -0.00000 -0.00000 0.00000 -0.00000 -3.13951 D93 3.13003 0.00000 0.00000 -0.00000 0.00000 3.13003 D94 -0.00805 0.00000 0.00000 0.00000 0.00000 -0.00805 D95 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D96 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D97 3.13716 0.00000 0.00000 -0.00000 0.00000 3.13716 D98 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D99 0.00117 0.00000 -0.00000 -0.00000 -0.00000 0.00117 D100 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D101 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D102 -0.00182 0.00000 0.00000 -0.00000 -0.00000 -0.00182 D103 0.00097 -0.00000 -0.00000 0.00000 -0.00000 0.00097 D104 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 -0.00000 -0.00000 0.00000 -0.00000 -3.13929 D106 0.00056 0.00000 -0.00000 -0.00000 -0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.413118D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180754 5.337688 7.760633 2 9 0 -0.065019 7.397995 1.233580 3 9 0 2.940598 10.139685 4.857109 4 8 0 2.665498 5.910304 5.075235 5 1 0 1.717453 5.731113 5.008942 6 7 0 4.866237 6.190558 1.581913 7 7 0 4.824299 8.209388 2.603227 8 7 0 4.673037 7.215009 3.505967 9 7 0 1.849752 7.718194 8.777637 10 7 0 -0.031433 9.146178 15.999711 11 6 0 4.939510 7.543285 1.469119 12 6 0 4.689533 6.023360 2.879916 13 6 0 4.375240 7.505711 4.883331 14 6 0 2.864900 7.303853 5.167557 15 6 0 2.033124 8.086926 4.104923 16 6 0 1.298520 7.379774 3.149894 17 6 0 0.637598 8.089865 2.156439 18 6 0 0.642038 9.487205 2.121384 19 6 0 1.402764 10.181196 3.048278 20 6 0 2.095000 9.476755 3.997511 21 6 0 2.499155 7.834634 6.495963 22 6 0 2.164196 7.109679 7.622599 23 6 0 1.772820 5.494256 9.386726 24 6 0 1.638340 6.841900 9.765002 25 6 0 1.282500 7.313142 11.110313 26 6 0 1.203374 6.432813 12.198601 27 6 0 0.864531 6.900115 13.459552 28 6 0 0.601191 8.264395 13.645028 29 6 0 0.680138 9.154661 12.563971 30 6 0 1.019317 8.676874 11.308322 31 6 0 0.252355 8.750497 14.943621 32 1 0 5.090025 8.052341 0.526825 33 1 0 4.570655 5.088839 3.407275 34 1 0 1.273410 6.296769 3.124860 35 1 0 0.010060 9.984984 1.384906 36 1 0 2.496340 8.912506 6.617725 37 1 0 1.634436 4.615745 10.003537 38 1 0 1.414598 5.375906 12.075001 39 1 0 0.805841 6.217282 14.300468 40 1 0 0.474919 10.209405 12.714433 41 1 0 1.082976 9.355024 10.464274 42 1 0 4.665026 8.536295 5.075375 43 1 0 4.939394 6.833898 5.534315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203525 0.000000 3 F 5.662772 5.447986 0.000000 4 O 2.788230 4.942395 4.243928 0.000000 5 H 2.818019 4.495449 4.577624 0.967106 0.000000 6 N 6.790860 5.088863 5.480018 4.138248 4.676587 7 N 6.467907 5.141956 3.514877 4.007123 4.645622 8 N 5.276172 5.257985 3.657958 2.862703 3.632680 9 N 2.609726 7.789844 4.735409 4.200201 4.262518 10 N 9.342418 14.869293 11.574869 11.708479 11.641231 11 C 7.215160 5.012175 4.713323 4.565286 5.118200 12 C 5.530417 5.215919 4.890010 2.988131 3.667618 13 C 4.218407 5.748755 2.999450 2.346352 3.198251 14 C 3.325342 4.906064 2.853778 1.410768 1.953281 15 C 4.576497 3.622353 2.367089 2.465581 2.542982 16 C 5.119313 2.351984 3.637046 2.781171 2.519852 17 C 6.431392 1.350564 4.098682 4.169202 3.855720 18 C 7.168491 2.377588 3.632258 5.061013 4.858265 19 C 6.802288 3.632316 2.374558 4.893217 4.873035 20 C 5.594668 4.077528 1.376017 3.769156 3.898124 21 C 2.817003 5.870120 2.862512 2.397745 2.692042 22 C 1.777436 6.772894 4.175125 2.859872 2.988516 23 C 1.683777 8.571795 6.592507 4.422547 4.384536 24 C 2.564052 8.717559 6.054641 4.890484 4.884692 25 C 3.991195 9.968594 7.059830 6.348449 6.318127 26 C 4.674412 11.080256 8.405733 7.290621 7.242088 27 C 6.054031 12.271362 9.423741 8.632495 8.573613 28 C 6.759197 12.459475 9.285314 9.123840 9.068932 29 C 6.316106 11.489948 8.091704 8.399326 8.359137 30 C 5.008512 10.213311 6.888344 7.015354 6.989069 31 C 8.182989 13.780247 10.530632 10.548696 10.486231 32 H 8.255978 5.244249 5.265776 5.581639 6.070562 33 H 4.972452 5.616639 5.501832 2.662052 3.334459 34 H 4.820114 2.565352 4.533013 2.427186 2.016658 35 H 8.182858 2.592498 4.546227 6.105154 5.843308 36 H 3.766318 6.151692 2.191598 3.379513 3.649125 37 H 2.418736 9.356346 7.661964 5.198762 5.118292 38 H 4.382034 11.127197 8.781812 7.130711 7.081460 39 H 6.740439 13.148994 10.446026 9.415810 9.348788 40 H 7.154273 11.832393 8.235410 9.035388 8.998532 41 H 4.965257 9.505449 5.958754 6.588794 6.579964 42 H 4.859352 6.199067 2.364773 3.300598 4.069601 43 H 3.847757 6.622588 3.921992 2.496875 3.445731 6 7 8 9 10 6 N 0.000000 7 N 2.262856 0.000000 8 N 2.188336 1.351521 0.000000 9 N 7.950554 6.871138 6.001220 0.000000 10 N 15.511149 14.280107 13.489072 7.598443 0.000000 11 C 1.359398 1.320291 2.080270 7.936727 15.440778 12 C 1.320603 2.207586 1.346195 6.761652 14.288755 13 C 3.587488 2.428104 1.438861 4.646381 12.069954 14 C 4.254600 3.351869 2.457261 3.772914 11.363030 15 C 4.241264 3.171867 2.843963 4.690826 12.119009 16 C 4.074482 3.663088 3.397249 5.664793 13.038663 17 C 4.671064 4.212169 4.344119 6.741493 13.899625 18 C 5.385422 4.399578 4.830000 6.992401 13.898842 19 C 5.483709 3.974041 4.438742 6.252338 13.071640 20 C 4.930918 3.316522 3.464590 5.099244 12.193597 21 C 5.696836 4.549739 3.748302 2.375147 9.921958 22 C 6.680995 5.786156 4.822036 1.342862 8.896298 23 C 8.424321 7.918290 6.779054 2.307121 7.766815 24 C 8.820800 7.956844 6.965925 1.336965 6.853425 25 C 10.241766 9.258407 8.326551 2.434588 5.384482 26 C 11.233401 10.408578 9.392138 3.711199 4.830687 27 C 12.553702 11.629864 10.661975 4.853889 3.507130 28 C 12.961874 11.821973 10.976415 5.054575 2.592737 29 C 12.120847 10.829776 10.087266 4.215182 3.508662 30 C 10.750981 9.511840 8.738618 2.830734 4.830471 31 C 14.365808 13.171211 12.357996 6.452649 1.162938 32 H 2.151634 2.099219 3.122546 8.870565 16.335115 33 H 2.152464 3.232438 2.130921 6.569446 14.007521 34 H 3.911569 4.066820 3.542016 5.857176 13.250793 35 H 6.165949 5.273892 5.823660 7.948288 14.638915 36 H 6.195548 4.693609 4.159633 2.551407 9.719356 37 H 9.156873 8.823496 7.629396 3.342811 7.697665 38 H 11.076207 10.457972 9.350297 4.067958 5.631102 39 H 13.350999 12.527647 11.509644 5.817572 3.488107 40 H 12.624096 11.187209 10.553977 4.857433 3.489970 41 H 10.159884 8.781004 8.117033 2.472225 5.650361 42 H 4.212748 2.498750 2.051561 4.722479 11.906712 43 H 4.005087 3.239829 2.080958 4.565853 11.814409 11 12 13 14 15 11 C 0.000000 12 C 2.088782 0.000000 13 C 3.460731 2.511935 0.000000 14 C 4.247326 3.194096 1.550051 0.000000 15 C 3.961071 3.579868 2.535594 1.560207 0.000000 16 C 4.013545 3.662201 3.533677 2.555440 1.397064 17 C 4.390627 4.605653 4.663384 3.826947 2.396684 18 C 4.761569 5.381060 5.048908 4.357443 2.798272 19 C 4.686245 5.302717 4.400143 3.861125 2.428954 20 C 4.268759 4.461677 3.141526 2.585199 1.395345 21 C 5.595478 4.599376 2.495689 1.476536 2.449063 22 C 6.764296 5.481830 3.542477 2.560453 3.653250 23 C 8.770117 7.150227 5.576657 4.718969 5.889580 24 C 8.956078 7.575236 5.635776 4.780622 5.808825 25 C 10.314035 9.000603 6.955388 6.149831 7.087854 26 C 11.415500 9.957853 8.045185 7.277015 8.302542 27 C 12.680284 11.283972 9.286731 8.539418 9.501748 28 C 12.945801 11.731343 9.570077 8.826921 9.648603 29 C 11.993103 10.938977 8.681304 7.931306 8.632852 30 C 10.651894 9.568158 7.342639 6.557465 7.298274 31 C 14.317436 13.139970 10.943359 10.222015 11.004038 32 H 1.081532 3.132762 4.448468 5.200751 4.706232 33 H 3.149096 1.079615 2.838697 3.303708 3.989274 34 H 4.211362 3.435790 3.764986 2.778430 2.177695 35 H 5.501678 6.310863 6.118870 5.444908 3.885087 36 H 5.861057 5.208501 2.918469 2.196950 2.685205 37 H 9.608865 7.877879 6.486942 5.668039 6.855779 38 H 11.384518 9.782330 8.063596 7.316634 8.441229 39 H 13.545812 12.064397 10.152986 9.424989 10.437957 40 H 12.389425 11.489285 9.156889 8.432649 9.003143 41 H 9.953294 9.034917 6.738388 5.952962 6.553793 42 H 3.750532 3.336987 1.087640 2.183544 2.840883 43 H 4.126626 2.786617 1.092420 2.158448 3.472700 16 17 18 19 20 16 C 0.000000 17 C 1.388525 0.000000 18 C 2.435172 1.397787 0.000000 19 C 2.805201 2.398858 1.385446 0.000000 20 C 2.397949 2.727092 2.372985 1.369843 0.000000 21 C 3.583936 4.728848 5.031582 4.312187 3.016980 22 C 4.563709 5.759356 6.183281 5.562230 4.330023 23 C 6.532857 7.765499 8.367049 7.891785 6.708781 24 C 6.645633 7.774905 8.149549 7.504717 6.357276 25 C 7.960714 9.010609 9.270253 8.557839 7.478859 26 C 9.098620 10.193672 10.544890 9.890325 8.793092 27 C 10.329931 11.367822 11.631706 10.929309 9.883489 28 C 10.555409 11.489973 11.588413 10.798507 9.837473 29 C 9.599868 10.461947 10.447950 9.598144 8.688488 30 C 8.265613 9.178630 9.230320 8.404661 7.432689 31 C 11.919117 12.810030 12.849294 12.036175 11.123854 32 H 4.659221 4.741429 4.938222 4.948297 4.800499 33 H 4.002687 5.102910 6.035990 6.008038 5.072579 34 H 1.083586 2.134781 3.403598 3.887335 3.398358 35 H 3.400357 2.140220 1.090679 2.178286 3.380972 36 H 3.976165 4.902524 4.897530 3.942897 2.710162 37 H 7.397643 8.639453 9.319030 8.910866 7.740406 38 H 9.148032 10.312477 10.796949 10.226078 9.084369 39 H 11.221828 12.288707 12.611475 11.944903 10.882878 40 H 10.008273 10.769873 10.618954 9.710625 8.896413 41 H 7.579460 8.415409 8.355579 7.468722 6.546605 42 H 4.047021 4.993963 5.080819 4.178178 2.941308 43 H 4.386275 5.611858 6.095523 5.467407 4.175768 21 22 23 24 25 21 C 0.000000 22 C 1.380966 0.000000 23 C 3.789650 2.423822 0.000000 24 C 3.523229 2.222188 1.406172 0.000000 25 C 4.800462 3.603184 2.553333 1.469201 0.000000 26 C 6.013670 4.724523 3.018575 2.505783 1.402002 27 C 7.213661 5.983566 4.403332 3.775165 2.421613 28 C 7.409190 6.328191 5.213398 4.260724 2.791746 29 C 6.470860 5.549914 4.968642 3.755163 2.422221 30 C 5.104713 4.165501 3.793330 2.476319 1.402939 31 C 8.789189 7.742402 6.617703 5.690500 4.221545 32 H 6.510807 7.732987 9.800281 9.935955 11.271818 33 H 4.622823 5.257737 6.614082 7.217506 8.665811 34 H 3.902796 4.656606 6.332804 6.672468 8.049879 35 H 6.078034 7.198367 9.343612 9.097048 10.165697 36 H 1.084732 2.090520 4.458170 3.863797 4.920845 37 H 4.838601 3.488441 1.082307 2.238902 2.936795 38 H 6.192517 4.836502 2.714617 2.745049 2.168168 39 H 8.148217 6.872804 5.059908 4.653349 3.406641 40 H 6.957474 6.195864 5.915303 4.625233 3.407892 41 H 4.479357 3.779646 4.067250 2.667059 2.150920 42 H 2.683541 3.844182 6.017193 5.833044 7.025530 43 H 2.807313 3.484065 5.163614 5.366166 6.685380 26 27 28 29 30 26 C 0.000000 27 C 1.386789 0.000000 28 C 2.410284 1.401788 0.000000 29 C 2.795663 2.432909 1.402673 0.000000 30 C 2.421216 2.794391 2.409391 1.385633 0.000000 31 C 3.716347 2.449722 1.429799 2.451342 3.716053 32 H 12.408033 13.654225 13.866573 12.866822 11.541290 33 H 9.509587 10.865742 11.430328 10.747657 9.376169 34 H 9.075031 10.360360 10.723683 9.880098 8.526342 35 H 11.444558 12.491742 12.394372 11.229868 10.060016 36 H 6.242340 7.315949 7.307163 6.222144 4.923293 37 H 2.881988 4.213685 5.257442 5.297950 4.309711 38 H 1.084871 2.131377 3.386737 3.880402 3.411808 39 H 2.149961 1.084825 2.159202 3.414589 3.879189 40 H 3.880642 3.414440 2.159865 1.085006 2.149923 41 H 3.400251 3.878916 3.396879 2.147360 1.084600 42 H 8.194389 9.349614 9.488290 8.505339 7.222228 43 H 7.650583 8.911693 9.308598 8.540684 7.218222 31 32 33 34 35 31 C 0.000000 32 H 15.222828 0.000000 33 H 12.850788 4.165223 0.000000 34 H 12.113895 4.939471 3.522880 0.000000 35 H 13.616953 5.502495 6.990082 4.269242 0.000000 36 H 8.624515 6.675788 5.406497 4.531859 5.891875 37 H 6.588684 10.656423 7.235736 7.090302 10.283391 38 H 4.579046 12.410980 9.228899 8.998496 11.725803 39 H 2.671549 14.540802 11.580538 11.185667 13.477410 40 H 2.673430 13.209463 11.385009 10.387792 11.341280 41 H 4.595643 10.793809 8.953517 7.953376 9.164220 42 H 10.812023 4.593924 3.830981 4.508109 6.114488 43 H 10.685351 5.155798 2.775878 4.419663 7.172536 36 37 38 39 40 36 H 0.000000 37 H 5.537938 0.000000 38 H 6.592387 2.217461 0.000000 39 H 8.315441 4.659947 2.455851 0.000000 40 H 6.552704 6.323169 4.965338 4.308371 0.000000 41 H 4.121814 4.793449 4.305554 4.963730 2.482522 42 H 2.687672 6.988703 8.339551 10.265158 8.871950 43 H 3.385691 5.984722 7.571691 9.711432 9.103828 41 42 43 41 H 0.000000 42 H 6.522394 0.000000 43 H 6.747780 1.784393 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400702 0.0577805 0.0549532 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1529550613 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1081901475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-116753.chk" B after Tr= 0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3308 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2909 1778. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.59122607 A.U. after 4 cycles NFock= 4 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 -0.000000444 -0.000000114 -0.000000275 2 9 -0.000000050 0.000001216 -0.000000007 3 9 0.000000513 0.000000142 0.000000367 4 8 -0.000000334 0.000000167 -0.000000229 5 1 -0.000000385 0.000000345 -0.000000251 6 7 -0.000000295 0.000000186 -0.000000208 7 7 0.000000117 0.000000066 0.000000069 8 7 -0.000000092 -0.000000046 -0.000000070 9 7 0.000000036 -0.000000245 0.000000019 10 7 0.000000355 -0.000000818 0.000000190 11 6 -0.000000037 0.000000213 0.000000000 12 6 -0.000000333 0.000000053 -0.000000221 13 6 -0.000000026 -0.000000156 -0.000000020 14 6 -0.000000073 0.000000082 -0.000000002 15 6 0.000000099 0.000000368 0.000000077 16 6 -0.000000049 0.000000691 -0.000000023 17 6 0.000000056 0.000000939 0.000000061 18 6 0.000000323 0.000000870 0.000000234 19 6 0.000000493 0.000000827 0.000000345 20 6 0.000000359 0.000000347 0.000000270 21 6 0.000000046 -0.000000040 0.000000021 22 6 -0.000000098 -0.000000071 -0.000000039 23 6 -0.000000400 -0.000000241 -0.000000309 24 6 -0.000000135 -0.000000273 -0.000000092 25 6 -0.000000029 -0.000000409 -0.000000048 26 6 -0.000000191 -0.000000527 -0.000000197 27 6 -0.000000081 -0.000000725 -0.000000117 28 6 0.000000177 -0.000000633 0.000000043 29 6 0.000000338 -0.000000426 0.000000140 30 6 0.000000240 -0.000000403 0.000000124 31 6 0.000000211 -0.000000645 0.000000361 32 1 0.000000065 0.000000293 0.000000044 33 1 -0.000000511 0.000000006 -0.000000351 34 1 -0.000000274 0.000000691 -0.000000171 35 1 0.000000443 0.000001184 0.000000332 36 1 0.000000261 -0.000000027 0.000000177 37 1 -0.000000565 -0.000000300 -0.000000416 38 1 -0.000000413 -0.000000543 -0.000000291 39 1 -0.000000236 -0.000000747 -0.000000160 40 1 0.000000531 -0.000000441 0.000000375 41 1 0.000000358 -0.000000273 0.000000254 42 1 0.000000168 -0.000000237 0.000000114 43 1 -0.000000141 -0.000000348 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001216 RMS 0.000000360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000021 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 33 Trust test= 0.00D+00 RLast= 5.56D-06 DXMaxT set to 9.59D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00322 0.00545 0.00664 0.01100 Eigenvalues --- 0.01293 0.01449 0.01562 0.01571 0.01795 Eigenvalues --- 0.01820 0.01842 0.01885 0.02015 0.02062 Eigenvalues --- 0.02081 0.02098 0.02124 0.02128 0.02165 Eigenvalues --- 0.02166 0.02181 0.02195 0.02200 0.02230 Eigenvalues --- 0.02279 0.02340 0.02423 0.02448 0.02469 Eigenvalues --- 0.02557 0.03849 0.04577 0.05380 0.05494 Eigenvalues --- 0.05643 0.06420 0.06595 0.07144 0.07366 Eigenvalues --- 0.07886 0.08447 0.09182 0.11798 0.12790 Eigenvalues --- 0.15109 0.15578 0.15854 0.15869 0.15968 Eigenvalues --- 0.15999 0.16002 0.16006 0.16023 0.16100 Eigenvalues --- 0.16147 0.16586 0.19012 0.21168 0.22013 Eigenvalues --- 0.22912 0.23072 0.23368 0.23703 0.23854 Eigenvalues --- 0.24050 0.24460 0.24693 0.24821 0.24960 Eigenvalues --- 0.25073 0.25482 0.25876 0.26062 0.26467 Eigenvalues --- 0.26947 0.29519 0.32638 0.33902 0.34321 Eigenvalues --- 0.34445 0.34910 0.35020 0.35270 0.35289 Eigenvalues --- 0.35310 0.35384 0.35424 0.35585 0.35750 Eigenvalues --- 0.35877 0.36064 0.36401 0.37292 0.40144 Eigenvalues --- 0.40920 0.41251 0.41329 0.41708 0.42352 Eigenvalues --- 0.43617 0.43857 0.44650 0.44970 0.45432 Eigenvalues --- 0.45940 0.46550 0.46632 0.46955 0.48446 Eigenvalues --- 0.48736 0.51441 0.52088 0.52309 0.52994 Eigenvalues --- 0.53619 0.54340 0.55149 0.56309 0.57126 Eigenvalues --- 0.59979 0.66914 1.26187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.89840755D-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: 0.66234 0.33766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35887 -0.00000 0.00000 -0.00000 -0.00000 3.35887 R2 3.18188 -0.00000 0.00000 -0.00000 -0.00000 3.18188 R3 2.55220 -0.00000 0.00000 0.00000 0.00000 2.55220 R4 2.60029 0.00000 -0.00000 0.00000 0.00000 2.60030 R5 1.82757 0.00000 0.00000 0.00000 0.00000 1.82757 R6 2.66596 -0.00000 0.00000 -0.00000 -0.00000 2.66596 R7 2.56889 0.00000 0.00000 -0.00000 0.00000 2.56889 R8 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R9 2.55400 0.00000 -0.00000 0.00000 0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54394 -0.00000 -0.00000 0.00000 -0.00000 2.54394 R12 2.71905 0.00000 -0.00000 0.00000 0.00000 2.71905 R13 2.53764 -0.00000 0.00000 -0.00000 -0.00000 2.53764 R14 2.52650 -0.00000 -0.00000 -0.00000 -0.00000 2.52650 R15 2.19763 -0.00000 -0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R17 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R18 2.92917 0.00000 -0.00000 0.00000 0.00000 2.92917 R19 2.05534 0.00000 -0.00000 0.00000 0.00000 2.05534 R20 2.06438 -0.00000 -0.00000 -0.00000 -0.00000 2.06438 R21 2.94836 0.00000 -0.00000 0.00000 -0.00000 2.94836 R22 2.79025 -0.00000 0.00000 -0.00000 -0.00000 2.79025 R23 2.64007 -0.00000 -0.00000 0.00000 0.00000 2.64007 R24 2.63682 0.00000 -0.00000 0.00000 0.00000 2.63682 R25 2.62393 0.00000 -0.00000 0.00000 0.00000 2.62393 R26 2.04768 -0.00000 -0.00000 0.00000 0.00000 2.04768 R27 2.64143 0.00000 0.00000 -0.00000 -0.00000 2.64143 R28 2.61811 0.00000 -0.00000 0.00000 0.00000 2.61811 R29 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R30 2.58863 0.00000 -0.00000 0.00000 0.00000 2.58863 R31 2.60965 -0.00000 0.00000 -0.00000 -0.00000 2.60965 R32 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R33 2.65728 -0.00000 -0.00000 0.00000 -0.00000 2.65728 R34 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R35 2.77639 -0.00000 -0.00000 -0.00000 -0.00000 2.77639 R36 2.64940 -0.00000 -0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 -0.00000 -0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R40 2.64900 0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R42 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R45 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R46 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.90294 -0.00000 0.00000 -0.00000 -0.00000 1.90294 A3 1.78723 -0.00000 -0.00000 0.00000 -0.00000 1.78723 A4 1.78475 -0.00000 0.00000 -0.00000 -0.00000 1.78475 A5 1.91695 0.00000 0.00000 -0.00000 0.00000 1.91695 A6 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A7 2.24792 0.00000 -0.00000 0.00000 0.00000 2.24792 A8 1.95545 0.00000 -0.00000 0.00000 0.00000 1.95545 A9 2.01093 0.00000 -0.00000 0.00000 0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A12 1.92481 -0.00000 -0.00000 -0.00000 -0.00000 1.92481 A13 2.21985 0.00000 -0.00000 0.00000 0.00000 2.21985 A14 2.13853 0.00000 0.00000 -0.00000 -0.00000 2.13853 A15 1.92931 0.00000 0.00000 -0.00000 0.00000 1.92931 A16 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A17 1.91698 -0.00000 -0.00000 0.00000 0.00000 1.91698 A18 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A19 1.89003 0.00000 -0.00000 0.00000 0.00000 1.89003 A20 1.91761 -0.00000 -0.00000 0.00000 0.00000 1.91761 A21 1.82798 0.00000 -0.00000 0.00000 0.00000 1.82798 A22 1.95612 0.00000 0.00000 -0.00000 0.00000 1.95612 A23 1.95946 -0.00000 -0.00000 0.00000 0.00000 1.95946 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90627 A25 1.93854 0.00000 -0.00000 -0.00000 -0.00000 1.93854 A26 1.87578 0.00000 -0.00000 0.00000 0.00000 1.87578 A27 2.08503 0.00000 0.00000 -0.00000 0.00000 2.08503 A28 2.12787 -0.00000 -0.00000 0.00000 0.00000 2.12787 A29 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 A30 2.07205 0.00000 0.00000 -0.00000 -0.00000 2.07205 A31 2.13398 -0.00000 -0.00000 0.00000 0.00000 2.13398 A32 2.07552 -0.00000 0.00000 -0.00000 -0.00000 2.07552 A33 2.06524 -0.00000 0.00000 -0.00000 -0.00000 2.06524 A34 2.09051 -0.00000 -0.00000 0.00000 0.00000 2.09051 A35 2.12665 0.00000 -0.00000 0.00000 0.00000 2.12665 A36 2.07798 0.00000 -0.00000 0.00000 0.00000 2.07798 A37 2.06161 -0.00000 0.00000 -0.00000 -0.00000 2.06161 A38 2.14278 -0.00000 0.00000 -0.00000 -0.00000 2.14278 A39 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A40 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A41 2.08941 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A42 2.14498 0.00000 -0.00000 0.00000 0.00000 2.14498 A43 2.22101 0.00000 -0.00000 0.00000 0.00000 2.22101 A44 2.04748 -0.00000 0.00000 -0.00000 -0.00000 2.04748 A45 2.01466 -0.00000 -0.00000 0.00000 0.00000 2.01466 A46 1.96833 0.00000 -0.00000 0.00000 -0.00000 1.96833 A47 2.19500 -0.00000 -0.00000 -0.00000 -0.00000 2.19500 A48 2.11839 0.00000 0.00000 -0.00000 0.00000 2.11839 A49 1.95205 0.00000 0.00000 0.00000 0.00000 1.95205 A50 2.10120 -0.00000 0.00000 -0.00000 0.00000 2.10120 A51 2.22986 -0.00000 -0.00000 -0.00000 -0.00000 2.22986 A52 1.99804 -0.00000 0.00000 -0.00000 -0.00000 1.99804 A53 2.09938 0.00000 -0.00000 0.00000 0.00000 2.09938 A54 2.18571 0.00000 -0.00000 -0.00000 -0.00000 2.18571 A55 2.12122 -0.00000 -0.00000 -0.00000 -0.00000 2.12122 A56 2.07882 -0.00000 -0.00000 0.00000 0.00000 2.07882 A57 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A58 2.10367 0.00000 0.00000 -0.00000 0.00000 2.10367 A59 2.10865 -0.00000 -0.00000 0.00000 -0.00000 2.10865 A60 2.07082 -0.00000 -0.00000 -0.00000 -0.00000 2.07082 A61 2.08766 -0.00000 -0.00000 0.00000 -0.00000 2.08766 A62 2.10127 0.00000 0.00000 -0.00000 0.00000 2.10127 A63 2.09425 -0.00000 -0.00000 0.00000 -0.00000 2.09425 A64 2.10036 -0.00000 -0.00000 -0.00000 -0.00000 2.10036 A65 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A66 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A67 2.08672 -0.00000 -0.00000 0.00000 -0.00000 2.08672 A68 2.09378 -0.00000 -0.00000 0.00000 -0.00000 2.09378 A69 2.10268 0.00000 0.00000 -0.00000 0.00000 2.10268 A70 2.10482 0.00000 0.00000 -0.00000 0.00000 2.10482 A71 2.07937 -0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09900 -0.00000 -0.00000 -0.00000 -0.00000 2.09900 A73 3.14188 0.00000 0.00000 -0.00000 0.00000 3.14188 A74 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D1 -0.00817 -0.00000 -0.00000 0.00000 0.00000 -0.00817 D2 3.07555 -0.00000 -0.00000 0.00000 -0.00000 3.07555 D3 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 D4 3.13064 0.00000 -0.00000 0.00000 -0.00000 3.13064 D5 -2.88275 0.00000 -0.00000 0.00000 0.00000 -2.88275 D6 -0.81811 -0.00000 -0.00000 0.00000 -0.00000 -0.81811 D7 1.29514 -0.00000 -0.00000 0.00000 0.00000 1.29514 D8 0.00334 0.00000 -0.00000 0.00000 0.00000 0.00334 D9 3.13562 -0.00000 -0.00000 0.00000 -0.00000 3.13562 D10 -0.01072 -0.00000 0.00000 -0.00000 -0.00000 -0.01072 D11 3.13056 -0.00000 0.00000 -0.00000 -0.00000 3.13056 D12 -0.01168 -0.00000 -0.00000 0.00000 0.00000 -0.01168 D13 -3.03080 -0.00000 -0.00000 -0.00000 -0.00000 -3.03080 D14 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00515 D15 -3.12730 0.00000 0.00000 -0.00000 0.00000 -3.12730 D16 0.01485 0.00000 0.00000 -0.00000 -0.00000 0.01485 D17 -3.12644 0.00000 -0.00000 0.00000 0.00000 -3.12644 D18 3.02157 0.00000 0.00000 0.00000 0.00000 3.02157 D19 -0.11972 0.00000 0.00000 0.00000 0.00000 -0.11972 D20 1.75486 0.00000 -0.00000 0.00000 0.00000 1.75486 D21 -0.35503 0.00000 -0.00000 0.00000 0.00000 -0.35503 D22 -2.44378 0.00000 -0.00000 0.00000 0.00000 -2.44378 D23 -1.23875 0.00000 -0.00000 0.00000 0.00000 -1.23875 D24 2.93456 0.00000 -0.00000 0.00000 0.00000 2.93456 D25 0.84580 0.00000 -0.00000 0.00000 0.00000 0.84580 D26 0.01282 0.00000 0.00000 -0.00000 0.00000 0.01282 D27 -3.07378 0.00000 0.00000 -0.00000 0.00000 -3.07378 D28 -0.01188 -0.00000 -0.00000 -0.00000 -0.00000 -0.01188 D29 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14110 D30 1.20704 -0.00000 0.00000 0.00000 0.00000 1.20704 D31 -0.89115 -0.00000 -0.00000 0.00000 0.00000 -0.89115 D32 -2.95704 0.00000 -0.00000 0.00000 0.00000 -2.95704 D33 -2.99505 -0.00000 0.00000 -0.00000 -0.00000 -2.99505 D34 1.18995 -0.00000 0.00000 -0.00000 -0.00000 1.18995 D35 -0.87594 0.00000 0.00000 -0.00000 0.00000 -0.87594 D36 -0.89370 0.00000 0.00000 -0.00000 0.00000 -0.89370 D37 -2.99189 -0.00000 0.00000 -0.00000 0.00000 -2.99189 D38 1.22541 0.00000 0.00000 0.00000 0.00000 1.22541 D39 -0.08503 -0.00000 0.00000 -0.00000 -0.00000 -0.08503 D40 -3.12106 -0.00000 0.00000 -0.00000 -0.00000 -3.12106 D41 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 D42 -1.10344 0.00000 0.00000 -0.00000 -0.00000 -1.10344 D43 -2.24588 -0.00000 0.00000 -0.00000 -0.00000 -2.24588 D44 1.00128 -0.00000 0.00000 -0.00000 -0.00000 1.00128 D45 0.14507 0.00000 0.00000 -0.00000 0.00000 0.14507 D46 -3.00552 0.00000 0.00000 -0.00000 0.00000 -3.00552 D47 -1.89509 0.00000 0.00000 -0.00000 0.00000 -1.89509 D48 1.23750 -0.00000 0.00000 -0.00000 -0.00000 1.23750 D49 2.30388 0.00000 0.00000 -0.00000 0.00000 2.30388 D50 -0.84671 0.00000 0.00000 -0.00000 0.00000 -0.84671 D51 -3.06594 0.00000 -0.00000 0.00000 0.00000 -3.06594 D52 0.01347 0.00000 -0.00000 0.00000 0.00000 0.01347 D53 -0.02615 0.00000 0.00000 -0.00000 0.00000 -0.02615 D54 3.05325 0.00000 -0.00000 0.00000 0.00000 3.05325 D55 0.01750 -0.00000 0.00000 -0.00000 -0.00000 0.01750 D56 3.10867 -0.00000 0.00000 -0.00000 -0.00000 3.10867 D57 -3.01965 -0.00000 0.00000 -0.00000 -0.00000 -3.01965 D58 0.07152 -0.00000 -0.00000 -0.00000 -0.00000 0.07152 D59 3.13623 -0.00000 -0.00000 -0.00000 -0.00000 3.13623 D60 -0.04803 0.00000 -0.00000 0.00000 0.00000 -0.04803 D61 0.05471 -0.00000 0.00000 -0.00000 -0.00000 0.05471 D62 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12955 D63 -3.10513 0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07862 0.00000 0.00000 -0.00000 -0.00000 0.07862 D65 0.07973 -0.00000 0.00000 -0.00000 -0.00000 0.07973 D66 -3.01971 -0.00000 0.00000 -0.00000 -0.00000 -3.01971 D67 -0.03499 0.00000 0.00000 0.00000 0.00000 -0.03499 D68 3.06239 0.00000 -0.00000 0.00000 0.00000 3.06239 D69 3.04968 -0.00000 -0.00000 0.00000 0.00000 3.04968 D70 -0.04033 0.00000 0.00000 -0.00000 0.00000 -0.04033 D71 0.06211 0.00000 0.00000 -0.00000 -0.00000 0.06211 D72 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D73 -3.07063 0.00000 0.00000 -0.00000 0.00000 -3.07063 D74 0.00846 0.00000 -0.00000 0.00000 -0.00000 0.00846 D75 0.00555 -0.00000 0.00000 0.00000 0.00000 0.00555 D76 3.13510 -0.00000 -0.00000 0.00000 -0.00000 3.13510 D77 -3.12248 -0.00000 0.00000 -0.00000 0.00000 -3.12248 D78 0.00707 0.00000 0.00000 -0.00000 0.00000 0.00707 D79 -3.01358 0.00000 0.00000 -0.00000 0.00000 -3.01358 D80 0.12537 0.00000 0.00000 -0.00000 0.00000 0.12537 D81 0.14071 0.00000 0.00000 -0.00000 0.00000 0.14071 D82 -3.00353 0.00000 0.00000 -0.00000 0.00000 -3.00353 D83 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D84 0.01123 0.00000 0.00000 -0.00000 0.00000 0.01123 D85 0.00353 -0.00000 0.00000 -0.00000 0.00000 0.00353 D86 -3.12771 0.00000 0.00000 -0.00000 0.00000 -3.12771 D87 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D88 0.00102 0.00000 -0.00000 0.00000 0.00000 0.00102 D89 -0.00330 -0.00000 -0.00000 0.00000 -0.00000 -0.00330 D90 3.14002 0.00000 -0.00000 0.00000 -0.00000 3.14002 D91 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 D92 -3.13951 0.00000 0.00000 -0.00000 0.00000 -3.13951 D93 3.13003 0.00000 -0.00000 0.00000 -0.00000 3.13003 D94 -0.00805 -0.00000 -0.00000 0.00000 -0.00000 -0.00805 D95 -0.00094 -0.00000 -0.00000 0.00000 -0.00000 -0.00094 D96 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D97 3.13716 -0.00000 -0.00000 0.00000 -0.00000 3.13716 D98 -0.00278 -0.00000 -0.00000 0.00000 0.00000 -0.00278 D99 0.00117 -0.00000 0.00000 -0.00000 0.00000 0.00117 D100 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D101 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D102 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 -0.00000 0.00000 0.00097 D104 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.890083D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7774 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6838 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3506 -DE/DX = 0.0 ! ! R4 R(3,20) 1.376 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4108 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3206 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3462 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4389 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3429 -DE/DX = 0.0 ! ! R14 R(9,24) 1.337 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1629 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5501 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0876 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0924 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5602 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4765 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3971 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3953 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3885 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0836 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3978 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3854 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0907 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3698 -DE/DX = 0.0 ! ! R31 R(21,22) 1.381 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0847 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4062 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0823 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4692 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4029 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3868 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0849 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4027 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3856 -DE/DX = 0.0 ! ! R45 R(29,40) 1.085 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0846 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8563 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.0302 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.401 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2587 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.8331 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9247 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.7964 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0389 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2178 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2411 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5389 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2832 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1882 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5285 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.5413 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7772 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8348 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.5257 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.2908 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8709 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7356 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0772 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2689 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.221 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.0704 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.4743 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4632 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9182 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3504 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7198 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2678 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.9185 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3295 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7776 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.848 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.0597 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1214 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7722 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.9127 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.3246 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.7145 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.8983 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.2545 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3121 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.4317 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7769 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7642 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.3748 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.844 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3898 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7617 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4793 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2853 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2318 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5371 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1079 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3548 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5312 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.817 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6492 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6143 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3939 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9914 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.342 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.7943 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.8636 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.5603 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9648 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4749 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.597 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1393 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2636 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0166 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9979 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4681 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.2162 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0847 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3726 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.1697 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.8743 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.2062 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1914 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6576 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6143 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3678 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.6693 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.6522 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.295 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.1811 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.8511 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.132 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.1234 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.8597 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.5458 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.3415 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.0186 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.975 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1377 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.4607 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7344 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.1146 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6809 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9719 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1581 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.059 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -169.4259 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.6039 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.179 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -50.1879 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2054 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.4225 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.2106 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8721 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.8233 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.7287 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.2225 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.6797 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.3691 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 8.312 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.2035 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -108.5807 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.9038 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 132.0027 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -48.5128 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.6653 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.7717 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.4985 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.9385 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.0029 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.1139 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.0131 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0979 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.6929 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.7517 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.1347 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.3099 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.911 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.5044 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.5682 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.0164 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0046 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.4618 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7339 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.3108 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.5585 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 179.9775 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9343 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4847 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3181 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.628 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.9049 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.405 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -172.6653 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 7.1831 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 8.062 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -172.0896 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.95 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6433 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.202 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.2047 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9595 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0582 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1888 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9099 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0817 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8807 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.3377 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.4613 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.054 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9589 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7458 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1591 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0671 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.991 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9719 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.1041 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0554 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9555 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8682 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180754 5.337688 7.760633 2 9 0 -0.065019 7.397995 1.233580 3 9 0 2.940598 10.139685 4.857109 4 8 0 2.665498 5.910304 5.075235 5 1 0 1.717453 5.731113 5.008942 6 7 0 4.866237 6.190558 1.581913 7 7 0 4.824299 8.209388 2.603227 8 7 0 4.673037 7.215009 3.505967 9 7 0 1.849752 7.718194 8.777637 10 7 0 -0.031433 9.146178 15.999711 11 6 0 4.939510 7.543285 1.469119 12 6 0 4.689533 6.023360 2.879916 13 6 0 4.375240 7.505711 4.883331 14 6 0 2.864900 7.303853 5.167557 15 6 0 2.033124 8.086926 4.104923 16 6 0 1.298520 7.379774 3.149894 17 6 0 0.637598 8.089865 2.156439 18 6 0 0.642038 9.487205 2.121384 19 6 0 1.402764 10.181196 3.048278 20 6 0 2.095000 9.476755 3.997511 21 6 0 2.499155 7.834634 6.495963 22 6 0 2.164196 7.109679 7.622599 23 6 0 1.772820 5.494256 9.386726 24 6 0 1.638340 6.841900 9.765002 25 6 0 1.282500 7.313142 11.110313 26 6 0 1.203374 6.432813 12.198601 27 6 0 0.864531 6.900115 13.459552 28 6 0 0.601191 8.264395 13.645028 29 6 0 0.680138 9.154661 12.563971 30 6 0 1.019317 8.676874 11.308322 31 6 0 0.252355 8.750497 14.943621 32 1 0 5.090025 8.052341 0.526825 33 1 0 4.570655 5.088839 3.407275 34 1 0 1.273410 6.296769 3.124860 35 1 0 0.010060 9.984984 1.384906 36 1 0 2.496340 8.912506 6.617725 37 1 0 1.634436 4.615745 10.003537 38 1 0 1.414598 5.375906 12.075001 39 1 0 0.805841 6.217282 14.300468 40 1 0 0.474919 10.209405 12.714433 41 1 0 1.082976 9.355024 10.464274 42 1 0 4.665026 8.536295 5.075375 43 1 0 4.939394 6.833898 5.534315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203525 0.000000 3 F 5.662772 5.447986 0.000000 4 O 2.788230 4.942395 4.243928 0.000000 5 H 2.818019 4.495449 4.577624 0.967106 0.000000 6 N 6.790860 5.088863 5.480018 4.138248 4.676587 7 N 6.467907 5.141956 3.514877 4.007123 4.645622 8 N 5.276172 5.257985 3.657958 2.862703 3.632680 9 N 2.609726 7.789844 4.735409 4.200201 4.262518 10 N 9.342418 14.869293 11.574869 11.708479 11.641231 11 C 7.215160 5.012175 4.713323 4.565286 5.118200 12 C 5.530417 5.215919 4.890010 2.988131 3.667618 13 C 4.218407 5.748755 2.999450 2.346352 3.198251 14 C 3.325342 4.906064 2.853778 1.410768 1.953281 15 C 4.576497 3.622353 2.367089 2.465581 2.542982 16 C 5.119313 2.351984 3.637046 2.781171 2.519852 17 C 6.431392 1.350564 4.098682 4.169202 3.855720 18 C 7.168491 2.377588 3.632258 5.061013 4.858265 19 C 6.802288 3.632316 2.374558 4.893217 4.873035 20 C 5.594668 4.077528 1.376017 3.769156 3.898124 21 C 2.817003 5.870120 2.862512 2.397745 2.692042 22 C 1.777436 6.772894 4.175125 2.859872 2.988516 23 C 1.683777 8.571795 6.592507 4.422547 4.384536 24 C 2.564052 8.717559 6.054641 4.890484 4.884692 25 C 3.991195 9.968594 7.059830 6.348449 6.318127 26 C 4.674412 11.080256 8.405733 7.290621 7.242088 27 C 6.054031 12.271362 9.423741 8.632495 8.573613 28 C 6.759197 12.459475 9.285314 9.123840 9.068932 29 C 6.316106 11.489948 8.091704 8.399326 8.359137 30 C 5.008512 10.213311 6.888344 7.015354 6.989069 31 C 8.182989 13.780247 10.530632 10.548696 10.486231 32 H 8.255978 5.244249 5.265776 5.581639 6.070562 33 H 4.972452 5.616639 5.501832 2.662052 3.334459 34 H 4.820114 2.565352 4.533013 2.427186 2.016658 35 H 8.182858 2.592498 4.546227 6.105154 5.843308 36 H 3.766318 6.151692 2.191598 3.379513 3.649125 37 H 2.418736 9.356346 7.661964 5.198762 5.118292 38 H 4.382034 11.127197 8.781812 7.130711 7.081460 39 H 6.740439 13.148994 10.446026 9.415810 9.348788 40 H 7.154273 11.832393 8.235410 9.035388 8.998532 41 H 4.965257 9.505449 5.958754 6.588794 6.579964 42 H 4.859352 6.199067 2.364773 3.300598 4.069601 43 H 3.847757 6.622588 3.921992 2.496875 3.445731 6 7 8 9 10 6 N 0.000000 7 N 2.262856 0.000000 8 N 2.188336 1.351521 0.000000 9 N 7.950554 6.871138 6.001220 0.000000 10 N 15.511149 14.280107 13.489072 7.598443 0.000000 11 C 1.359398 1.320291 2.080270 7.936727 15.440778 12 C 1.320603 2.207586 1.346195 6.761652 14.288755 13 C 3.587488 2.428104 1.438861 4.646381 12.069954 14 C 4.254600 3.351869 2.457261 3.772914 11.363030 15 C 4.241264 3.171867 2.843963 4.690826 12.119009 16 C 4.074482 3.663088 3.397249 5.664793 13.038663 17 C 4.671064 4.212169 4.344119 6.741493 13.899625 18 C 5.385422 4.399578 4.830000 6.992401 13.898842 19 C 5.483709 3.974041 4.438742 6.252338 13.071640 20 C 4.930918 3.316522 3.464590 5.099244 12.193597 21 C 5.696836 4.549739 3.748302 2.375147 9.921958 22 C 6.680995 5.786156 4.822036 1.342862 8.896298 23 C 8.424321 7.918290 6.779054 2.307121 7.766815 24 C 8.820800 7.956844 6.965925 1.336965 6.853425 25 C 10.241766 9.258407 8.326551 2.434588 5.384482 26 C 11.233401 10.408578 9.392138 3.711199 4.830687 27 C 12.553702 11.629864 10.661975 4.853889 3.507130 28 C 12.961874 11.821973 10.976415 5.054575 2.592737 29 C 12.120847 10.829776 10.087266 4.215182 3.508662 30 C 10.750981 9.511840 8.738618 2.830734 4.830471 31 C 14.365808 13.171211 12.357996 6.452649 1.162938 32 H 2.151634 2.099219 3.122546 8.870565 16.335115 33 H 2.152464 3.232438 2.130921 6.569446 14.007521 34 H 3.911569 4.066820 3.542016 5.857176 13.250793 35 H 6.165949 5.273892 5.823660 7.948288 14.638915 36 H 6.195548 4.693609 4.159633 2.551407 9.719356 37 H 9.156873 8.823496 7.629396 3.342811 7.697665 38 H 11.076207 10.457972 9.350297 4.067958 5.631102 39 H 13.350999 12.527647 11.509644 5.817572 3.488107 40 H 12.624096 11.187209 10.553977 4.857433 3.489970 41 H 10.159884 8.781004 8.117033 2.472225 5.650361 42 H 4.212748 2.498750 2.051561 4.722479 11.906712 43 H 4.005087 3.239829 2.080958 4.565853 11.814409 11 12 13 14 15 11 C 0.000000 12 C 2.088782 0.000000 13 C 3.460731 2.511935 0.000000 14 C 4.247326 3.194096 1.550051 0.000000 15 C 3.961071 3.579868 2.535594 1.560207 0.000000 16 C 4.013545 3.662201 3.533677 2.555440 1.397064 17 C 4.390627 4.605653 4.663384 3.826947 2.396684 18 C 4.761569 5.381060 5.048908 4.357443 2.798272 19 C 4.686245 5.302717 4.400143 3.861125 2.428954 20 C 4.268759 4.461677 3.141526 2.585199 1.395345 21 C 5.595478 4.599376 2.495689 1.476536 2.449063 22 C 6.764296 5.481830 3.542477 2.560453 3.653250 23 C 8.770117 7.150227 5.576657 4.718969 5.889580 24 C 8.956078 7.575236 5.635776 4.780622 5.808825 25 C 10.314035 9.000603 6.955388 6.149831 7.087854 26 C 11.415500 9.957853 8.045185 7.277015 8.302542 27 C 12.680284 11.283972 9.286731 8.539418 9.501748 28 C 12.945801 11.731343 9.570077 8.826921 9.648603 29 C 11.993103 10.938977 8.681304 7.931306 8.632852 30 C 10.651894 9.568158 7.342639 6.557465 7.298274 31 C 14.317436 13.139970 10.943359 10.222015 11.004038 32 H 1.081532 3.132762 4.448468 5.200751 4.706232 33 H 3.149096 1.079615 2.838697 3.303708 3.989274 34 H 4.211362 3.435790 3.764986 2.778430 2.177695 35 H 5.501678 6.310863 6.118870 5.444908 3.885087 36 H 5.861057 5.208501 2.918469 2.196950 2.685205 37 H 9.608865 7.877879 6.486942 5.668039 6.855779 38 H 11.384518 9.782330 8.063596 7.316634 8.441229 39 H 13.545812 12.064397 10.152986 9.424989 10.437957 40 H 12.389425 11.489285 9.156889 8.432649 9.003143 41 H 9.953294 9.034917 6.738388 5.952962 6.553793 42 H 3.750532 3.336987 1.087640 2.183544 2.840883 43 H 4.126626 2.786617 1.092420 2.158448 3.472700 16 17 18 19 20 16 C 0.000000 17 C 1.388525 0.000000 18 C 2.435172 1.397787 0.000000 19 C 2.805201 2.398858 1.385446 0.000000 20 C 2.397949 2.727092 2.372985 1.369843 0.000000 21 C 3.583936 4.728848 5.031582 4.312187 3.016980 22 C 4.563709 5.759356 6.183281 5.562230 4.330023 23 C 6.532857 7.765499 8.367049 7.891785 6.708781 24 C 6.645633 7.774905 8.149549 7.504717 6.357276 25 C 7.960714 9.010609 9.270253 8.557839 7.478859 26 C 9.098620 10.193672 10.544890 9.890325 8.793092 27 C 10.329931 11.367822 11.631706 10.929309 9.883489 28 C 10.555409 11.489973 11.588413 10.798507 9.837473 29 C 9.599868 10.461947 10.447950 9.598144 8.688488 30 C 8.265613 9.178630 9.230320 8.404661 7.432689 31 C 11.919117 12.810030 12.849294 12.036175 11.123854 32 H 4.659221 4.741429 4.938222 4.948297 4.800499 33 H 4.002687 5.102910 6.035990 6.008038 5.072579 34 H 1.083586 2.134781 3.403598 3.887335 3.398358 35 H 3.400357 2.140220 1.090679 2.178286 3.380972 36 H 3.976165 4.902524 4.897530 3.942897 2.710162 37 H 7.397643 8.639453 9.319030 8.910866 7.740406 38 H 9.148032 10.312477 10.796949 10.226078 9.084369 39 H 11.221828 12.288707 12.611475 11.944903 10.882878 40 H 10.008273 10.769873 10.618954 9.710625 8.896413 41 H 7.579460 8.415409 8.355579 7.468722 6.546605 42 H 4.047021 4.993963 5.080819 4.178178 2.941308 43 H 4.386275 5.611858 6.095523 5.467407 4.175768 21 22 23 24 25 21 C 0.000000 22 C 1.380966 0.000000 23 C 3.789650 2.423822 0.000000 24 C 3.523229 2.222188 1.406172 0.000000 25 C 4.800462 3.603184 2.553333 1.469201 0.000000 26 C 6.013670 4.724523 3.018575 2.505783 1.402002 27 C 7.213661 5.983566 4.403332 3.775165 2.421613 28 C 7.409190 6.328191 5.213398 4.260724 2.791746 29 C 6.470860 5.549914 4.968642 3.755163 2.422221 30 C 5.104713 4.165501 3.793330 2.476319 1.402939 31 C 8.789189 7.742402 6.617703 5.690500 4.221545 32 H 6.510807 7.732987 9.800281 9.935955 11.271818 33 H 4.622823 5.257737 6.614082 7.217506 8.665811 34 H 3.902796 4.656606 6.332804 6.672468 8.049879 35 H 6.078034 7.198367 9.343612 9.097048 10.165697 36 H 1.084732 2.090520 4.458170 3.863797 4.920845 37 H 4.838601 3.488441 1.082307 2.238902 2.936795 38 H 6.192517 4.836502 2.714617 2.745049 2.168168 39 H 8.148217 6.872804 5.059908 4.653349 3.406641 40 H 6.957474 6.195864 5.915303 4.625233 3.407892 41 H 4.479357 3.779646 4.067250 2.667059 2.150920 42 H 2.683541 3.844182 6.017193 5.833044 7.025530 43 H 2.807313 3.484065 5.163614 5.366166 6.685380 26 27 28 29 30 26 C 0.000000 27 C 1.386789 0.000000 28 C 2.410284 1.401788 0.000000 29 C 2.795663 2.432909 1.402673 0.000000 30 C 2.421216 2.794391 2.409391 1.385633 0.000000 31 C 3.716347 2.449722 1.429799 2.451342 3.716053 32 H 12.408033 13.654225 13.866573 12.866822 11.541290 33 H 9.509587 10.865742 11.430328 10.747657 9.376169 34 H 9.075031 10.360360 10.723683 9.880098 8.526342 35 H 11.444558 12.491742 12.394372 11.229868 10.060016 36 H 6.242340 7.315949 7.307163 6.222144 4.923293 37 H 2.881988 4.213685 5.257442 5.297950 4.309711 38 H 1.084871 2.131377 3.386737 3.880402 3.411808 39 H 2.149961 1.084825 2.159202 3.414589 3.879189 40 H 3.880642 3.414440 2.159865 1.085006 2.149923 41 H 3.400251 3.878916 3.396879 2.147360 1.084600 42 H 8.194389 9.349614 9.488290 8.505339 7.222228 43 H 7.650583 8.911693 9.308598 8.540684 7.218222 31 32 33 34 35 31 C 0.000000 32 H 15.222828 0.000000 33 H 12.850788 4.165223 0.000000 34 H 12.113895 4.939471 3.522880 0.000000 35 H 13.616953 5.502495 6.990082 4.269242 0.000000 36 H 8.624515 6.675788 5.406497 4.531859 5.891875 37 H 6.588684 10.656423 7.235736 7.090302 10.283391 38 H 4.579046 12.410980 9.228899 8.998496 11.725803 39 H 2.671549 14.540802 11.580538 11.185667 13.477410 40 H 2.673430 13.209463 11.385009 10.387792 11.341280 41 H 4.595643 10.793809 8.953517 7.953376 9.164220 42 H 10.812023 4.593924 3.830981 4.508109 6.114488 43 H 10.685351 5.155798 2.775878 4.419663 7.172536 36 37 38 39 40 36 H 0.000000 37 H 5.537938 0.000000 38 H 6.592387 2.217461 0.000000 39 H 8.315441 4.659947 2.455851 0.000000 40 H 6.552704 6.323169 4.965338 4.308371 0.000000 41 H 4.121814 4.793449 4.305554 4.963730 2.482522 42 H 2.687672 6.988703 8.339551 10.265158 8.871950 43 H 3.385691 5.984722 7.571691 9.711432 9.103828 41 42 43 41 H 0.000000 42 H 6.522394 0.000000 43 H 6.747780 1.784393 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400702 0.0577805 0.0549532 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04375 -24.75439 -24.75031 -19.23605 -14.46799 Alpha occ. eigenvalues -- -14.41017 -14.39964 -14.38401 -14.36817 -10.32524 Alpha occ. eigenvalues -- -10.31532 -10.29714 -10.29532 -10.29357 -10.28902 Alpha occ. eigenvalues -- -10.28158 -10.28021 -10.27534 -10.27316 -10.26912 Alpha occ. eigenvalues -- -10.26058 -10.26027 -10.25029 -10.24924 -10.24845 Alpha occ. eigenvalues -- -10.24520 -10.24070 -10.22733 -10.21913 -10.19332 Alpha occ. eigenvalues -- -8.05878 -6.00498 -6.00127 -5.99945 -1.24016 Alpha occ. eigenvalues -- -1.22988 -1.11284 -1.09443 -1.02547 -0.93900 Alpha occ. eigenvalues -- -0.93466 -0.90819 -0.88802 -0.87101 -0.85983 Alpha occ. eigenvalues -- -0.85650 -0.82620 -0.79320 -0.79204 -0.76424 Alpha occ. eigenvalues -- -0.75435 -0.73782 -0.68859 -0.67793 -0.65188 Alpha occ. eigenvalues -- -0.64867 -0.63244 -0.62348 -0.61861 -0.60840 Alpha occ. eigenvalues -- -0.59493 -0.58227 -0.56482 -0.56079 -0.54546 Alpha occ. eigenvalues -- -0.53766 -0.52903 -0.51689 -0.50815 -0.50765 Alpha occ. eigenvalues -- -0.49243 -0.48332 -0.47462 -0.47189 -0.46777 Alpha occ. eigenvalues -- -0.46689 -0.45539 -0.45338 -0.44786 -0.44379 Alpha occ. eigenvalues -- -0.43772 -0.43449 -0.42913 -0.42475 -0.42283 Alpha occ. eigenvalues -- -0.41862 -0.40000 -0.39646 -0.38460 -0.38342 Alpha occ. eigenvalues -- -0.38201 -0.37662 -0.36800 -0.35733 -0.35265 Alpha occ. eigenvalues -- -0.34608 -0.33594 -0.33437 -0.32513 -0.32115 Alpha occ. eigenvalues -- -0.30538 -0.29567 -0.28912 -0.28025 -0.26847 Alpha occ. eigenvalues -- -0.26356 -0.24094 -0.19296 Alpha virt. eigenvalues -- -0.15795 -0.07700 -0.02786 -0.01765 -0.00225 Alpha virt. eigenvalues -- 0.00460 0.00805 0.01332 0.02682 0.03253 Alpha virt. eigenvalues -- 0.05078 0.06617 0.08704 0.09727 0.10377 Alpha virt. eigenvalues -- 0.10882 0.12027 0.12752 0.13758 0.14242 Alpha virt. eigenvalues -- 0.15049 0.15356 0.15767 0.16461 0.16993 Alpha virt. eigenvalues -- 0.17307 0.17608 0.17731 0.18444 0.19229 Alpha virt. eigenvalues -- 0.19822 0.20417 0.20774 0.22026 0.22266 Alpha virt. eigenvalues -- 0.23074 0.23941 0.24791 0.25653 0.26779 Alpha virt. eigenvalues -- 0.27232 0.28635 0.29362 0.30047 0.30402 Alpha virt. eigenvalues -- 0.32267 0.32626 0.34304 0.34835 0.35362 Alpha virt. eigenvalues -- 0.36161 0.37245 0.38365 0.39830 0.40062 Alpha virt. eigenvalues -- 0.41167 0.43170 0.44459 0.45263 0.46536 Alpha virt. eigenvalues -- 0.47483 0.48565 0.49183 0.49686 0.50106 Alpha virt. eigenvalues -- 0.50539 0.51450 0.52342 0.53117 0.53231 Alpha virt. eigenvalues -- 0.53727 0.53991 0.54738 0.54980 0.55659 Alpha virt. eigenvalues -- 0.55999 0.56493 0.57082 0.57750 0.57913 Alpha virt. eigenvalues -- 0.58744 0.59231 0.59406 0.59692 0.60134 Alpha virt. eigenvalues -- 0.61050 0.61391 0.61944 0.62289 0.62595 Alpha virt. eigenvalues -- 0.63901 0.64304 0.65035 0.65419 0.66213 Alpha virt. eigenvalues -- 0.66479 0.66742 0.67022 0.67318 0.68123 Alpha virt. eigenvalues -- 0.70298 0.70415 0.70966 0.71273 0.72349 Alpha virt. eigenvalues -- 0.72472 0.72789 0.73732 0.74958 0.75882 Alpha virt. eigenvalues -- 0.76609 0.76950 0.77386 0.77644 0.78507 Alpha virt. eigenvalues -- 0.78813 0.79098 0.79801 0.80153 0.80746 Alpha virt. eigenvalues -- 0.82186 0.82364 0.83185 0.83573 0.83797 Alpha virt. eigenvalues -- 0.84040 0.84843 0.85798 0.86367 0.86511 Alpha virt. eigenvalues -- 0.86799 0.87680 0.88162 0.88485 0.89039 Alpha virt. eigenvalues -- 0.89954 0.90086 0.90647 0.91614 0.92487 Alpha virt. eigenvalues -- 0.92745 0.93751 0.94400 0.95185 0.96377 Alpha virt. eigenvalues -- 0.97840 0.98627 0.99027 1.00274 1.01443 Alpha virt. eigenvalues -- 1.02081 1.02624 1.04198 1.05481 1.06450 Alpha virt. eigenvalues -- 1.07426 1.09936 1.10599 1.11175 1.12826 Alpha virt. eigenvalues -- 1.13622 1.15300 1.16432 1.16566 1.18166 Alpha virt. eigenvalues -- 1.19385 1.21262 1.21429 1.22572 1.22661 Alpha virt. eigenvalues -- 1.23419 1.24217 1.25076 1.25529 1.27105 Alpha virt. eigenvalues -- 1.27459 1.29464 1.29833 1.30395 1.31410 Alpha virt. eigenvalues -- 1.31743 1.33030 1.34943 1.35220 1.35468 Alpha virt. eigenvalues -- 1.36300 1.36687 1.37216 1.37683 1.38425 Alpha virt. eigenvalues -- 1.39070 1.39959 1.41081 1.41949 1.42800 Alpha virt. eigenvalues -- 1.43676 1.43945 1.45624 1.46681 1.47064 Alpha virt. eigenvalues -- 1.47540 1.48667 1.49684 1.49809 1.50248 Alpha virt. eigenvalues -- 1.51514 1.51908 1.53533 1.53809 1.56566 Alpha virt. eigenvalues -- 1.57913 1.58879 1.61844 1.63172 1.64082 Alpha virt. eigenvalues -- 1.66224 1.66684 1.68418 1.70107 1.71825 Alpha virt. eigenvalues -- 1.72689 1.74425 1.75832 1.76189 1.77150 Alpha virt. eigenvalues -- 1.77834 1.78140 1.79164 1.79742 1.80655 Alpha virt. eigenvalues -- 1.81515 1.82026 1.82997 1.83522 1.84731 Alpha virt. eigenvalues -- 1.85147 1.87264 1.87934 1.88451 1.88684 Alpha virt. eigenvalues -- 1.89575 1.90995 1.91376 1.91825 1.92058 Alpha virt. eigenvalues -- 1.92865 1.92918 1.94941 1.95408 1.95884 Alpha virt. eigenvalues -- 1.96121 1.96825 1.97091 1.98135 1.99439 Alpha virt. eigenvalues -- 2.00108 2.01013 2.02324 2.02797 2.03202 Alpha virt. eigenvalues -- 2.04656 2.05742 2.05785 2.06644 2.07007 Alpha virt. eigenvalues -- 2.08336 2.09295 2.10289 2.10694 2.11063 Alpha virt. eigenvalues -- 2.12500 2.13428 2.14599 2.16123 2.17171 Alpha virt. eigenvalues -- 2.19026 2.20078 2.21893 2.22736 2.24327 Alpha virt. eigenvalues -- 2.24703 2.25587 2.26438 2.27449 2.27807 Alpha virt. eigenvalues -- 2.28525 2.30357 2.30442 2.30816 2.31529 Alpha virt. eigenvalues -- 2.32066 2.32963 2.34486 2.35860 2.37010 Alpha virt. eigenvalues -- 2.37446 2.38852 2.39127 2.39432 2.40224 Alpha virt. eigenvalues -- 2.42170 2.42891 2.43710 2.43909 2.45018 Alpha virt. eigenvalues -- 2.47072 2.47333 2.48145 2.49346 2.49619 Alpha virt. eigenvalues -- 2.50181 2.51041 2.51681 2.52494 2.52826 Alpha virt. eigenvalues -- 2.54556 2.55594 2.57013 2.58328 2.59563 Alpha virt. eigenvalues -- 2.59790 2.60637 2.61426 2.62525 2.63398 Alpha virt. eigenvalues -- 2.63655 2.64039 2.64467 2.65655 2.66309 Alpha virt. eigenvalues -- 2.67331 2.67673 2.69582 2.70619 2.70918 Alpha virt. eigenvalues -- 2.72048 2.74410 2.76404 2.77034 2.78049 Alpha virt. eigenvalues -- 2.80326 2.81931 2.82455 2.82933 2.83169 Alpha virt. eigenvalues -- 2.84850 2.87518 2.88999 2.90686 2.93890 Alpha virt. eigenvalues -- 2.95205 2.96467 2.97555 2.98731 3.04535 Alpha virt. eigenvalues -- 3.04809 3.06874 3.07341 3.09201 3.12883 Alpha virt. eigenvalues -- 3.14676 3.16578 3.18406 3.19147 3.21377 Alpha virt. eigenvalues -- 3.25360 3.26466 3.30438 3.33175 3.36012 Alpha virt. eigenvalues -- 3.38931 3.41378 3.41992 3.44200 3.44791 Alpha virt. eigenvalues -- 3.48712 3.51632 3.52011 3.57521 3.67860 Alpha virt. eigenvalues -- 3.81436 3.83705 3.94952 4.04000 4.04979 Alpha virt. eigenvalues -- 4.06002 4.10480 4.12497 4.13360 4.15489 Alpha virt. eigenvalues -- 4.16213 4.17982 4.18939 4.23357 4.26000 Alpha virt. eigenvalues -- 4.29341 4.33601 4.34713 4.39995 4.42297 Alpha virt. eigenvalues -- 4.42936 4.43864 4.48076 4.53043 4.62818 Alpha virt. eigenvalues -- 4.65927 4.71285 4.79387 4.90764 5.21490 Alpha virt. eigenvalues -- 5.48159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.183569 -0.000000 -0.000003 0.022903 -0.001175 0.000000 2 F -0.000000 9.114147 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.157091 0.000010 0.000001 -0.000000 4 O 0.022903 0.000000 0.000010 8.206130 0.290217 -0.000065 5 H -0.001175 0.000000 0.000001 0.290217 0.372455 0.000005 6 N 0.000000 0.000000 -0.000000 -0.000065 0.000005 6.780248 7 N -0.000000 0.000000 -0.000051 0.000154 0.000003 -0.068508 8 N -0.000026 0.000000 -0.000467 -0.003054 -0.000164 -0.075950 9 N -0.073464 -0.000000 -0.000007 0.000241 0.000003 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000014 -0.000003 0.000002 0.448204 12 C 0.000005 -0.000000 -0.000013 0.002936 -0.000368 0.502653 13 C -0.000127 0.000000 -0.002278 -0.067402 0.008230 0.005791 14 C -0.001870 -0.000020 -0.002672 0.194939 -0.024987 -0.000070 15 C 0.000840 0.004372 -0.062534 -0.036107 -0.004999 -0.000215 16 C -0.000029 -0.041887 0.002022 -0.003693 0.003616 -0.000526 17 C -0.000007 0.271433 0.000149 0.000908 0.000010 -0.000076 18 C 0.000000 -0.042501 0.001833 -0.000006 -0.000028 0.000000 19 C -0.000001 0.004031 -0.038780 -0.000084 0.000010 0.000004 20 C -0.000062 0.000029 0.237557 0.002545 0.000403 0.000029 21 C -0.071868 0.000000 -0.002780 -0.055328 -0.003695 -0.000002 22 C 0.265220 0.000000 0.000905 -0.007312 0.001134 0.000000 23 C 0.316045 0.000000 0.000000 0.000641 -0.000137 0.000000 24 C -0.070394 0.000000 -0.000000 0.000027 -0.000002 -0.000000 25 C 0.001888 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000132 -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 -0.000001 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 0.000124 -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 -0.040935 33 H 0.000034 0.000000 0.000000 0.005272 -0.000200 -0.029241 34 H -0.000047 -0.000999 -0.000016 0.008064 0.000624 0.000055 35 H -0.000000 0.000313 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004048 -0.000000 0.019546 0.002606 -0.000021 -0.000000 37 H -0.026903 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000011 -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 0.000079 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000020 -0.000000 0.012183 0.002858 -0.000193 -0.000182 43 H 0.001061 -0.000000 0.000144 -0.001497 -0.000267 0.000082 7 8 9 10 11 12 1 S -0.000000 -0.000026 -0.073464 -0.000000 -0.000000 0.000005 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000051 -0.000467 -0.000007 0.000000 0.000014 -0.000013 4 O 0.000154 -0.003054 0.000241 0.000000 -0.000003 0.002936 5 H 0.000003 -0.000164 0.000003 0.000000 0.000002 -0.000368 6 N -0.068508 -0.075950 -0.000000 0.000000 0.448204 0.502653 7 N 6.799368 0.282155 -0.000000 0.000000 0.466311 -0.104039 8 N 0.282155 6.746768 0.000000 0.000000 -0.115254 0.375550 9 N -0.000000 0.000000 6.937639 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.742710 0.000000 0.000000 11 C 0.466311 -0.115254 0.000000 0.000000 4.718978 -0.124680 12 C -0.104039 0.375550 0.000000 0.000000 -0.124680 4.705225 13 C -0.052530 0.238181 -0.000027 -0.000000 0.009197 -0.043466 14 C -0.002157 -0.044210 0.002758 -0.000000 -0.000096 -0.002029 15 C -0.000104 -0.012150 -0.000081 -0.000000 0.000574 -0.000021 16 C -0.001112 0.004207 -0.000000 0.000000 0.000592 0.003334 17 C 0.000181 -0.000239 -0.000000 0.000000 0.000454 -0.000016 18 C -0.000147 0.000060 0.000000 0.000000 0.000019 0.000003 19 C 0.000108 -0.000284 -0.000001 0.000000 0.000000 -0.000034 20 C 0.004089 -0.002674 -0.000018 0.000000 0.000029 -0.000034 21 C -0.000130 0.004887 -0.046189 0.000000 -0.000006 0.000349 22 C -0.000001 -0.000005 0.367955 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.108548 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.464604 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064562 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004962 -0.000094 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000126 -0.000098 0.000000 0.000000 28 C 0.000000 -0.000000 -0.000003 -0.099652 0.000000 0.000000 29 C -0.000000 0.000000 0.000609 -0.000063 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009942 -0.000092 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.889347 0.000000 0.000000 32 H -0.047538 0.005352 -0.000000 0.000000 0.404074 0.005951 33 H 0.003062 -0.040885 -0.000000 0.000000 0.005377 0.390933 34 H -0.000053 0.000071 0.000000 0.000000 -0.000029 0.001079 35 H -0.000001 -0.000000 -0.000000 0.000000 0.000001 -0.000000 36 H -0.000010 0.000043 0.000688 -0.000000 -0.000000 -0.000006 37 H 0.000000 -0.000000 0.003614 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000022 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000529 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000519 -0.000000 0.000000 41 H -0.000000 0.000000 0.014825 -0.000000 0.000000 0.000000 42 H 0.004440 -0.029419 0.000002 0.000000 -0.000067 0.003983 43 H 0.002511 -0.035251 -0.000022 0.000000 -0.000228 -0.000846 13 14 15 16 17 18 1 S -0.000127 -0.001870 0.000840 -0.000029 -0.000007 0.000000 2 F 0.000000 -0.000020 0.004372 -0.041887 0.271433 -0.042501 3 F -0.002278 -0.002672 -0.062534 0.002022 0.000149 0.001833 4 O -0.067402 0.194939 -0.036107 -0.003693 0.000908 -0.000006 5 H 0.008230 -0.024987 -0.004999 0.003616 0.000010 -0.000028 6 N 0.005791 -0.000070 -0.000215 -0.000526 -0.000076 0.000000 7 N -0.052530 -0.002157 -0.000104 -0.001112 0.000181 -0.000147 8 N 0.238181 -0.044210 -0.012150 0.004207 -0.000239 0.000060 9 N -0.000027 0.002758 -0.000081 -0.000000 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009197 -0.000096 0.000574 0.000592 0.000454 0.000019 12 C -0.043466 -0.002029 -0.000021 0.003334 -0.000016 0.000003 13 C 5.042218 0.339480 -0.081317 -0.008239 0.000020 -0.000060 14 C 0.339480 5.005606 0.234721 -0.046436 0.004566 -0.000393 15 C -0.081317 0.234721 5.289046 0.427650 -0.025669 -0.014941 16 C -0.008239 -0.046436 0.427650 5.228086 0.484144 -0.083050 17 C 0.000020 0.004566 -0.025669 0.484144 4.530565 0.500591 18 C -0.000060 -0.000393 -0.014941 -0.083050 0.500591 5.099127 19 C 0.000911 0.008271 -0.072459 -0.061188 -0.023805 0.468154 20 C 0.001479 -0.044707 0.480717 -0.042094 -0.025413 -0.058051 21 C -0.076900 0.366680 -0.067861 0.002626 0.000085 -0.000122 22 C -0.001595 -0.028434 0.001891 0.000105 -0.000003 -0.000002 23 C -0.000002 0.000046 0.000007 -0.000001 -0.000000 -0.000000 24 C 0.000005 -0.000172 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 0.000002 0.000006 0.000007 0.000006 33 H 0.001878 -0.000445 0.000150 0.000074 -0.000000 0.000000 34 H -0.000737 -0.009519 -0.043454 0.360789 -0.017197 0.006034 35 H 0.000001 0.000013 0.000566 0.005386 -0.046267 0.365856 36 H -0.001289 -0.023103 -0.008528 -0.000204 0.000005 -0.000015 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 0.374956 -0.029098 -0.006409 0.000033 0.000013 -0.000011 43 H 0.385953 -0.038754 0.005770 0.000026 -0.000001 -0.000000 19 20 21 22 23 24 1 S -0.000001 -0.000062 -0.071868 0.265220 0.316045 -0.070394 2 F 0.004031 0.000029 0.000000 0.000000 0.000000 0.000000 3 F -0.038780 0.237557 -0.002780 0.000905 0.000000 -0.000000 4 O -0.000084 0.002545 -0.055328 -0.007312 0.000641 0.000027 5 H 0.000010 0.000403 -0.003695 0.001134 -0.000137 -0.000002 6 N 0.000004 0.000029 -0.000002 0.000000 0.000000 -0.000000 7 N 0.000108 0.004089 -0.000130 -0.000001 -0.000000 -0.000000 8 N -0.000284 -0.002674 0.004887 -0.000005 -0.000000 -0.000000 9 N -0.000001 -0.000018 -0.046189 0.367955 -0.108548 0.464604 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.000029 -0.000006 -0.000000 0.000000 -0.000000 12 C -0.000034 -0.000034 0.000349 -0.000003 -0.000000 -0.000000 13 C 0.000911 0.001479 -0.076900 -0.001595 -0.000002 0.000005 14 C 0.008271 -0.044707 0.366680 -0.028434 0.000046 -0.000172 15 C -0.072459 0.480717 -0.067861 0.001891 0.000007 0.000003 16 C -0.061188 -0.042094 0.002626 0.000105 -0.000001 -0.000000 17 C -0.023805 -0.025413 0.000085 -0.000003 -0.000000 0.000000 18 C 0.468154 -0.058051 -0.000122 -0.000002 -0.000000 -0.000000 19 C 5.378584 0.576650 0.001087 -0.000008 0.000000 0.000000 20 C 0.576650 4.571159 -0.003031 0.000267 0.000000 0.000000 21 C 0.001087 -0.003031 5.211135 0.450754 0.005039 0.004440 22 C -0.000008 0.000267 0.450754 5.033551 -0.056433 -0.066078 23 C 0.000000 0.000000 0.005039 -0.056433 5.452178 0.442629 24 C 0.000000 0.000000 0.004440 -0.066078 0.442629 4.696612 25 C 0.000000 0.000000 -0.000231 0.012059 -0.069741 0.338828 26 C -0.000000 0.000000 0.000004 -0.000073 -0.015787 -0.044534 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000127 0.006303 28 C 0.000000 0.000000 0.000000 0.000001 -0.000003 0.000614 29 C -0.000000 -0.000000 -0.000000 -0.000014 -0.000211 0.006781 30 C -0.000000 -0.000000 -0.000018 -0.000039 0.010890 -0.042187 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000003 32 H 0.000002 0.000001 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000009 0.000047 -0.000000 0.000000 -0.000000 34 H -0.000120 0.003354 0.000540 -0.000014 -0.000000 -0.000000 35 H -0.031490 0.002947 0.000002 -0.000000 0.000000 0.000000 36 H 0.000162 -0.000083 0.347867 -0.026116 0.000053 0.000441 37 H 0.000000 0.000000 -0.000078 0.002588 0.361485 -0.006939 38 H -0.000000 0.000000 0.000000 -0.000001 0.004201 -0.009937 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000165 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000157 41 H -0.000000 -0.000000 -0.000031 -0.000278 0.000543 -0.011116 42 H 0.000094 0.001097 -0.001086 0.000199 0.000000 0.000000 43 H 0.000000 0.000024 -0.002420 0.001167 -0.000003 -0.000002 25 26 27 28 29 30 1 S 0.001888 0.000132 0.000000 -0.000001 0.000013 0.000124 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 -0.064562 0.004962 -0.000126 -0.000003 0.000609 -0.009942 10 N 0.000013 -0.000094 -0.000098 -0.099652 -0.000063 -0.000092 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 -0.000231 0.000004 -0.000000 0.000000 -0.000000 -0.000018 22 C 0.012059 -0.000073 0.000002 0.000001 -0.000014 -0.000039 23 C -0.069741 -0.015787 0.000127 -0.000003 -0.000211 0.010890 24 C 0.338828 -0.044534 0.006303 0.000614 0.006781 -0.042187 25 C 4.844490 0.539245 -0.030801 -0.020973 -0.033699 0.500318 26 C 0.539245 4.947083 0.510581 -0.041801 -0.046122 -0.062484 27 C -0.030801 0.510581 4.854435 0.534742 -0.030876 -0.044982 28 C -0.020973 -0.041801 0.534742 4.916233 0.528822 -0.039842 29 C -0.033699 -0.046122 -0.030876 0.528822 4.876123 0.495157 30 C 0.500318 -0.062484 -0.044982 -0.039842 0.495157 4.966108 31 C 0.001110 0.005077 -0.040750 0.246831 -0.041158 0.004740 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 -0.000004 37 H -0.004498 0.002266 0.000074 0.000001 0.000001 -0.000154 38 H -0.034859 0.374366 -0.028888 0.003263 0.000494 0.004064 39 H 0.002564 -0.026681 0.380266 -0.038288 0.003633 0.000521 40 H 0.002727 0.000446 0.003722 -0.039094 0.380813 -0.026955 41 H -0.038767 0.004181 0.000432 0.003402 -0.031928 0.378268 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 0.000034 -0.000047 -0.000000 0.004048 2 F 0.000000 -0.000000 0.000000 -0.000999 0.000313 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.019546 4 O 0.000000 0.000000 0.005272 0.008064 -0.000000 0.002606 5 H 0.000000 0.000000 -0.000200 0.000624 -0.000000 -0.000021 6 N 0.000000 -0.040935 -0.029241 0.000055 0.000000 -0.000000 7 N 0.000000 -0.047538 0.003062 -0.000053 -0.000001 -0.000010 8 N 0.000000 0.005352 -0.040885 0.000071 -0.000000 0.000043 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000688 10 N 0.889347 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404074 0.005377 -0.000029 0.000001 -0.000000 12 C 0.000000 0.005951 0.390933 0.001079 -0.000000 -0.000006 13 C 0.000000 -0.000133 0.001878 -0.000737 0.000001 -0.001289 14 C 0.000000 0.000002 -0.000445 -0.009519 0.000013 -0.023103 15 C -0.000000 0.000002 0.000150 -0.043454 0.000566 -0.008528 16 C -0.000000 0.000006 0.000074 0.360789 0.005386 -0.000204 17 C -0.000000 0.000007 -0.000000 -0.017197 -0.046267 0.000005 18 C -0.000000 0.000006 0.000000 0.006034 0.365856 -0.000015 19 C 0.000000 0.000002 0.000000 -0.000120 -0.031490 0.000162 20 C 0.000000 0.000001 -0.000009 0.003354 0.002947 -0.000083 21 C -0.000000 -0.000000 0.000047 0.000540 0.000002 0.347867 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.026116 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C -0.000003 0.000000 -0.000000 -0.000000 0.000000 0.000441 25 C 0.001110 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005077 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040750 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246831 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041158 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 C 0.004740 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.657616 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.507162 -0.000103 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000103 0.470260 0.000105 0.000000 -0.000001 34 H -0.000000 0.000000 0.000105 0.532939 -0.000143 -0.000022 35 H 0.000000 0.000000 0.000000 -0.000143 0.559463 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000022 0.000000 0.465383 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000194 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005174 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005305 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000070 42 H 0.000000 -0.000019 -0.000086 -0.000002 -0.000000 0.000358 43 H 0.000000 0.000005 0.000986 -0.000009 -0.000000 0.000070 37 38 39 40 41 42 1 S -0.026903 0.000011 -0.000000 -0.000000 0.000079 -0.000020 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 0.012183 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002858 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000193 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000182 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004440 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029419 9 N 0.003614 0.000022 0.000001 -0.000003 0.014825 0.000002 10 N 0.000000 -0.000000 0.000529 0.000519 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000067 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003983 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.374956 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029098 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006409 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000033 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 0.000094 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001097 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000031 -0.001086 22 C 0.002588 -0.000001 -0.000000 0.000000 -0.000278 0.000199 23 C 0.361485 0.004201 0.000005 0.000001 0.000543 0.000000 24 C -0.006939 -0.009937 -0.000165 -0.000157 -0.011116 0.000000 25 C -0.004498 -0.034859 0.002564 0.002727 -0.038767 0.000000 26 C 0.002266 0.374366 -0.026681 0.000446 0.004181 0.000000 27 C 0.000074 -0.028888 0.380266 0.003722 0.000432 -0.000000 28 C 0.000001 0.003263 -0.038288 -0.039094 0.003402 0.000000 29 C 0.000001 0.000494 0.003633 0.380813 -0.031928 -0.000000 30 C -0.000154 0.004064 0.000521 -0.026955 0.378268 -0.000000 31 C 0.000000 -0.000194 -0.005174 -0.005305 -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 -0.000086 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 0.000070 0.000358 37 H 0.429901 0.002357 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002357 0.519568 -0.003986 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003986 0.505385 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.506965 -0.003940 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003940 0.508147 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485562 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016771 43 1 S 0.001061 2 F -0.000000 3 F 0.000144 4 O -0.001497 5 H -0.000267 6 N 0.000082 7 N 0.002511 8 N -0.035251 9 N -0.000022 10 N 0.000000 11 C -0.000228 12 C -0.000846 13 C 0.385953 14 C -0.038754 15 C 0.005770 16 C 0.000026 17 C -0.000001 18 C -0.000000 19 C 0.000000 20 C 0.000024 21 C -0.002420 22 C 0.001167 23 C -0.000003 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 0.000986 34 H -0.000009 35 H -0.000000 36 H 0.000070 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016771 43 H 0.497021 Mulliken charges: 1 1 S 0.450025 2 F -0.308915 3 F -0.321841 4 O -0.565901 5 H 0.359520 6 N -0.521302 7 N -0.286000 8 N -0.297244 9 N -0.494930 10 N -0.533119 11 C 0.186541 12 C 0.283551 13 C -0.072200 14 C 0.142090 15 C -0.009462 16 C -0.234237 17 C 0.345565 18 C -0.242356 19 C -0.209812 20 C 0.293798 21 C -0.063766 22 C 0.048609 23 C -0.343025 24 C 0.290397 25 C 0.054901 26 C -0.150766 27 C -0.114164 28 C 0.045746 29 C -0.108376 30 C -0.133491 31 C 0.288038 32 H 0.166158 33 H 0.192793 34 H 0.158706 35 H 0.143363 36 H 0.218075 37 H 0.236295 38 H 0.169626 39 H 0.181501 40 H 0.180368 41 H 0.176403 42 H 0.197584 43 H 0.201251 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.450025 2 F -0.308915 3 F -0.321841 4 O -0.206381 6 N -0.521302 7 N -0.286000 8 N -0.297244 9 N -0.494930 10 N -0.533119 11 C 0.352700 12 C 0.476344 13 C 0.326635 14 C 0.142090 15 C -0.009462 16 C -0.075531 17 C 0.345565 18 C -0.098993 19 C -0.209812 20 C 0.293798 21 C 0.154310 22 C 0.048609 23 C -0.106730 24 C 0.290397 25 C 0.054901 26 C 0.018860 27 C 0.067337 28 C 0.045746 29 C 0.071992 30 C 0.042913 31 C 0.288038 Electronic spatial extent (au): = 101933.5517 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4933 Y= -10.9502 Z= 8.5674 Tot= 13.9122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.1259 YY= -340.4682 ZZ= -156.7276 XY= -12.2560 XZ= 42.6312 YZ= -27.8231 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.9814 YY= -114.3610 ZZ= 69.3796 XY= -12.2560 XZ= 42.6312 YZ= -27.8231 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.7002 YYY= -5955.3264 ZZZ= -4918.4249 XYY= -596.7639 XXY= -1401.4555 XXZ= -1138.1896 XZZ= 111.4179 YZZ= -2175.1677 YYZ= -2026.0497 XYZ= 199.4368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7434.2516 YYYY= -84406.4330 ZZZZ= -108611.9570 XXXY= -8381.3783 XXXZ= -5456.6262 YYYX= -11111.4581 YYYZ= -38190.8562 ZZZX= -569.2651 ZZZY= -50410.0629 XXYY= -12482.0974 XXZZ= -12293.6693 YYZZ= -34982.6094 XXYZ= -8964.4222 YYXZ= -1158.5213 ZZXY= 83.1239 N-N= 2.815108190148D+03 E-N=-9.735077265182D+03 KE= 1.741021998150D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPFD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\03-Apr-2023\0\\# apfd/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=n,n-diMethylformamide)\\gaussian input\\0,1 \S,2.1807535406,5.3376883425,7.7606328009\F,-0.0650189197,7.3979952003 ,1.2335802305\F,2.9405980826,10.1396845722,4.8571091159\O,2.6654979908 ,5.9103036072,5.0752354887\H,1.7174527808,5.7311125614,5.0089424743\N, 4.8662367848,6.1905578461,1.5819128962\N,4.8242985197,8.2093877694,2.6 032270989\N,4.6730369897,7.2150090665,3.5059674999\N,1.8497515719,7.71 81942376,8.7776372942\N,-0.0314325374,9.146178392,15.999710527\C,4.939 509779,7.5432849253,1.4691191417\C,4.6895331392,6.0233596867,2.8799162 093\C,4.3752400298,7.5057110918,4.8833314966\C,2.864899655,7.303853268 6,5.1675570902\C,2.033124355,8.0869264949,4.1049227791\C,1.2985202062, 7.3797744693,3.1498940089\C,0.6375978918,8.0898651845,2.156438633\C,0. 6420382722,9.4872050575,2.1213839999\C,1.4027635238,10.1811959236,3.04 82784253\C,2.0949997155,9.476754774,3.9975105276\C,2.4991554502,7.8346 336185,6.4959626141\C,2.1641960512,7.1096794223,7.6225990572\C,1.77282 01881,5.4942562052,9.386726425\C,1.6383404387,6.8418999703,9.765002171 9\C,1.2824997538,7.3131417062,11.1103131563\C,1.2033744999,6.432812517 7,12.198600695\C,0.86453114,6.9001146381,13.4595519204\C,0.6011905811, 8.2643947329,13.6450281069\C,0.6801378124,9.1546612292,12.5639714298\C ,1.0193167969,8.6768739514,11.3083217146\C,0.2523546204,8.7504971029,1 4.943620997\H,5.0900245421,8.0523412474,0.5268249188\H,4.5706554163,5. 0888386247,3.407275115\H,1.273409512,6.2967688015,3.124860012\H,0.0100 604989,9.9849841291,1.3849059252\H,2.4963397535,8.9125061922,6.6177252 686\H,1.6344362541,4.6157448376,10.0035370311\H,1.4145978031,5.3759057 967,12.0750005292\H,0.8058407637,6.21728184,14.3004678861\H,0.47491900 98,10.2094049353,12.7144328021\H,1.0829763741,9.3550237536,10.46427378 39\H,4.6650259958,8.5362951731,5.0753748654\H,4.9393943727,6.833898102 6,5.5343148366\\Version=ES64L-G16RevA.03\HF=-1753.5912261\RMSD=8.843e- 09\RMSF=3.599e-07\Dipole=0.1940826,-4.3081272,3.3706563\Quadrupole=33. 4425336,-85.0245666,51.582033,-9.1120256,31.6952384,-20.6858028\PG=C01 [X(C21H13F2N5O1S1)]\\@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 5 hours 36 minutes 4.2 seconds. Elapsed time: 0 days 1 hours 24 minutes 46.4 seconds. File lengths (MBytes): RWF= 267 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 3 14:17:08 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-116753.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1807535406,5.3376883425,7.7606328009 F,0,-0.0650189197,7.3979952003,1.2335802305 F,0,2.9405980826,10.1396845722,4.8571091159 O,0,2.6654979908,5.9103036072,5.0752354887 H,0,1.7174527808,5.7311125614,5.0089424743 N,0,4.8662367848,6.1905578461,1.5819128962 N,0,4.8242985197,8.2093877694,2.6032270989 N,0,4.6730369897,7.2150090665,3.5059674999 N,0,1.8497515719,7.7181942376,8.7776372942 N,0,-0.0314325374,9.146178392,15.999710527 C,0,4.939509779,7.5432849253,1.4691191417 C,0,4.6895331392,6.0233596867,2.8799162093 C,0,4.3752400298,7.5057110918,4.8833314966 C,0,2.864899655,7.3038532686,5.1675570902 C,0,2.033124355,8.0869264949,4.1049227791 C,0,1.2985202062,7.3797744693,3.1498940089 C,0,0.6375978918,8.0898651845,2.156438633 C,0,0.6420382722,9.4872050575,2.1213839999 C,0,1.4027635238,10.1811959236,3.0482784253 C,0,2.0949997155,9.476754774,3.9975105276 C,0,2.4991554502,7.8346336185,6.4959626141 C,0,2.1641960512,7.1096794223,7.6225990572 C,0,1.7728201881,5.4942562052,9.386726425 C,0,1.6383404387,6.8418999703,9.7650021719 C,0,1.2824997538,7.3131417062,11.1103131563 C,0,1.2033744999,6.4328125177,12.198600695 C,0,0.86453114,6.9001146381,13.4595519204 C,0,0.6011905811,8.2643947329,13.6450281069 C,0,0.6801378124,9.1546612292,12.5639714298 C,0,1.0193167969,8.6768739514,11.3083217146 C,0,0.2523546204,8.7504971029,14.943620997 H,0,5.0900245421,8.0523412474,0.5268249188 H,0,4.5706554163,5.0888386247,3.407275115 H,0,1.273409512,6.2967688015,3.124860012 H,0,0.0100604989,9.9849841291,1.3849059252 H,0,2.4963397535,8.9125061922,6.6177252686 H,0,1.6344362541,4.6157448376,10.0035370311 H,0,1.4145978031,5.3759057967,12.0750005292 H,0,0.8058407637,6.21728184,14.3004678861 H,0,0.4749190098,10.2094049353,12.7144328021 H,0,1.0829763741,9.3550237536,10.4642737839 H,0,4.6650259958,8.5362951731,5.0753748654 H,0,4.9393943727,6.8338981026,5.5343148366 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7774 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6838 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3506 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.376 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9671 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4108 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3594 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3206 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3515 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3203 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3462 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4389 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3429 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.337 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1629 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5501 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0876 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0924 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5602 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4765 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3971 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3953 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3885 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0836 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3978 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3854 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0907 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3698 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.381 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0847 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4062 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0823 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4692 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.402 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4029 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3868 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0849 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4018 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0848 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4027 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4298 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3856 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.085 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0846 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8563 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.0302 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.401 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2587 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.8331 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.9247 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 128.7964 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.0389 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2178 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2411 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5389 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2832 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1882 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.5285 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.5413 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7772 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.8348 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.5257 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.2908 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.8709 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.7356 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 112.0772 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.2689 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.221 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.0704 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 107.4743 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.4632 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.9182 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.3504 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.7198 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.2678 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.9185 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.3295 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7776 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.848 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.0597 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.1214 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.7722 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.9127 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.3246 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.7145 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.8983 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.2545 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.3121 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.4317 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7769 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.7642 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.3748 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.844 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.3898 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.7617 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.4793 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.2853 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.2318 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5371 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1079 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.3548 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.5312 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.817 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.6492 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6143 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3939 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.9914 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.342 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.7943 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.8636 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.5603 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9648 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4749 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.597 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1393 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2636 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0166 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9979 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.4681 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.2162 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0847 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.3726 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.1697 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -46.8743 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 74.2062 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1914 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6576 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6143 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.3678 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.6693 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.6522 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.295 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.1811 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.8511 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.132 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.1234 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -6.8597 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.5458 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -20.3415 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -140.0186 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -70.975 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 168.1377 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 48.4607 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.7344 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.1146 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.6809 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9719 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 69.1581 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -51.059 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -169.4259 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -171.6039 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.179 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -50.1879 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -51.2054 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.4225 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 70.2106 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.8721 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.8233 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 110.7287 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.2225 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -128.6797 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.3691 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 8.312 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.2035 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -108.5807 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.9038 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 132.0027 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -48.5128 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -175.6653 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 0.7717 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.4985 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.9385 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 1.0029 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 178.1139 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.0131 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.0979 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.6929 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.7517 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.1347 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.3099 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -177.911 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.5044 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.5682 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -173.0164 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.0046 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.4618 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.7339 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.3108 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.5585 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 179.9775 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.9343 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.4847 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.3181 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.628 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.9049 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.405 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -172.6653 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 7.1831 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 8.062 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -172.0896 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.95 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.6433 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.202 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.2047 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.9595 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0582 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1888 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9099 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0817 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.8807 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.3377 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.4613 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.054 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9589 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.7458 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1591 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0671 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) 179.991 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9719 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.1041 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0554 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9555 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.8682 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.032 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 2.180754 5.337688 7.760633 2 9 0 -0.065019 7.397995 1.233580 3 9 0 2.940598 10.139685 4.857109 4 8 0 2.665498 5.910304 5.075235 5 1 0 1.717453 5.731113 5.008942 6 7 0 4.866237 6.190558 1.581913 7 7 0 4.824299 8.209388 2.603227 8 7 0 4.673037 7.215009 3.505967 9 7 0 1.849752 7.718194 8.777637 10 7 0 -0.031433 9.146178 15.999711 11 6 0 4.939510 7.543285 1.469119 12 6 0 4.689533 6.023360 2.879916 13 6 0 4.375240 7.505711 4.883331 14 6 0 2.864900 7.303853 5.167557 15 6 0 2.033124 8.086926 4.104923 16 6 0 1.298520 7.379774 3.149894 17 6 0 0.637598 8.089865 2.156439 18 6 0 0.642038 9.487205 2.121384 19 6 0 1.402764 10.181196 3.048278 20 6 0 2.095000 9.476755 3.997511 21 6 0 2.499155 7.834634 6.495963 22 6 0 2.164196 7.109679 7.622599 23 6 0 1.772820 5.494256 9.386726 24 6 0 1.638340 6.841900 9.765002 25 6 0 1.282500 7.313142 11.110313 26 6 0 1.203374 6.432813 12.198601 27 6 0 0.864531 6.900115 13.459552 28 6 0 0.601191 8.264395 13.645028 29 6 0 0.680138 9.154661 12.563971 30 6 0 1.019317 8.676874 11.308322 31 6 0 0.252355 8.750497 14.943621 32 1 0 5.090025 8.052341 0.526825 33 1 0 4.570655 5.088839 3.407275 34 1 0 1.273410 6.296769 3.124860 35 1 0 0.010060 9.984984 1.384906 36 1 0 2.496340 8.912506 6.617725 37 1 0 1.634436 4.615745 10.003537 38 1 0 1.414598 5.375906 12.075001 39 1 0 0.805841 6.217282 14.300468 40 1 0 0.474919 10.209405 12.714433 41 1 0 1.082976 9.355024 10.464274 42 1 0 4.665026 8.536295 5.075375 43 1 0 4.939394 6.833898 5.534315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203525 0.000000 3 F 5.662772 5.447986 0.000000 4 O 2.788230 4.942395 4.243928 0.000000 5 H 2.818019 4.495449 4.577624 0.967106 0.000000 6 N 6.790860 5.088863 5.480018 4.138248 4.676587 7 N 6.467907 5.141956 3.514877 4.007123 4.645622 8 N 5.276172 5.257985 3.657958 2.862703 3.632680 9 N 2.609726 7.789844 4.735409 4.200201 4.262518 10 N 9.342418 14.869293 11.574869 11.708479 11.641231 11 C 7.215160 5.012175 4.713323 4.565286 5.118200 12 C 5.530417 5.215919 4.890010 2.988131 3.667618 13 C 4.218407 5.748755 2.999450 2.346352 3.198251 14 C 3.325342 4.906064 2.853778 1.410768 1.953281 15 C 4.576497 3.622353 2.367089 2.465581 2.542982 16 C 5.119313 2.351984 3.637046 2.781171 2.519852 17 C 6.431392 1.350564 4.098682 4.169202 3.855720 18 C 7.168491 2.377588 3.632258 5.061013 4.858265 19 C 6.802288 3.632316 2.374558 4.893217 4.873035 20 C 5.594668 4.077528 1.376017 3.769156 3.898124 21 C 2.817003 5.870120 2.862512 2.397745 2.692042 22 C 1.777436 6.772894 4.175125 2.859872 2.988516 23 C 1.683777 8.571795 6.592507 4.422547 4.384536 24 C 2.564052 8.717559 6.054641 4.890484 4.884692 25 C 3.991195 9.968594 7.059830 6.348449 6.318127 26 C 4.674412 11.080256 8.405733 7.290621 7.242088 27 C 6.054031 12.271362 9.423741 8.632495 8.573613 28 C 6.759197 12.459475 9.285314 9.123840 9.068932 29 C 6.316106 11.489948 8.091704 8.399326 8.359137 30 C 5.008512 10.213311 6.888344 7.015354 6.989069 31 C 8.182989 13.780247 10.530632 10.548696 10.486231 32 H 8.255978 5.244249 5.265776 5.581639 6.070562 33 H 4.972452 5.616639 5.501832 2.662052 3.334459 34 H 4.820114 2.565352 4.533013 2.427186 2.016658 35 H 8.182858 2.592498 4.546227 6.105154 5.843308 36 H 3.766318 6.151692 2.191598 3.379513 3.649125 37 H 2.418736 9.356346 7.661964 5.198762 5.118292 38 H 4.382034 11.127197 8.781812 7.130711 7.081460 39 H 6.740439 13.148994 10.446026 9.415810 9.348788 40 H 7.154273 11.832393 8.235410 9.035388 8.998532 41 H 4.965257 9.505449 5.958754 6.588794 6.579964 42 H 4.859352 6.199067 2.364773 3.300598 4.069601 43 H 3.847757 6.622588 3.921992 2.496875 3.445731 6 7 8 9 10 6 N 0.000000 7 N 2.262856 0.000000 8 N 2.188336 1.351521 0.000000 9 N 7.950554 6.871138 6.001220 0.000000 10 N 15.511149 14.280107 13.489072 7.598443 0.000000 11 C 1.359398 1.320291 2.080270 7.936727 15.440778 12 C 1.320603 2.207586 1.346195 6.761652 14.288755 13 C 3.587488 2.428104 1.438861 4.646381 12.069954 14 C 4.254600 3.351869 2.457261 3.772914 11.363030 15 C 4.241264 3.171867 2.843963 4.690826 12.119009 16 C 4.074482 3.663088 3.397249 5.664793 13.038663 17 C 4.671064 4.212169 4.344119 6.741493 13.899625 18 C 5.385422 4.399578 4.830000 6.992401 13.898842 19 C 5.483709 3.974041 4.438742 6.252338 13.071640 20 C 4.930918 3.316522 3.464590 5.099244 12.193597 21 C 5.696836 4.549739 3.748302 2.375147 9.921958 22 C 6.680995 5.786156 4.822036 1.342862 8.896298 23 C 8.424321 7.918290 6.779054 2.307121 7.766815 24 C 8.820800 7.956844 6.965925 1.336965 6.853425 25 C 10.241766 9.258407 8.326551 2.434588 5.384482 26 C 11.233401 10.408578 9.392138 3.711199 4.830687 27 C 12.553702 11.629864 10.661975 4.853889 3.507130 28 C 12.961874 11.821973 10.976415 5.054575 2.592737 29 C 12.120847 10.829776 10.087266 4.215182 3.508662 30 C 10.750981 9.511840 8.738618 2.830734 4.830471 31 C 14.365808 13.171211 12.357996 6.452649 1.162938 32 H 2.151634 2.099219 3.122546 8.870565 16.335115 33 H 2.152464 3.232438 2.130921 6.569446 14.007521 34 H 3.911569 4.066820 3.542016 5.857176 13.250793 35 H 6.165949 5.273892 5.823660 7.948288 14.638915 36 H 6.195548 4.693609 4.159633 2.551407 9.719356 37 H 9.156873 8.823496 7.629396 3.342811 7.697665 38 H 11.076207 10.457972 9.350297 4.067958 5.631102 39 H 13.350999 12.527647 11.509644 5.817572 3.488107 40 H 12.624096 11.187209 10.553977 4.857433 3.489970 41 H 10.159884 8.781004 8.117033 2.472225 5.650361 42 H 4.212748 2.498750 2.051561 4.722479 11.906712 43 H 4.005087 3.239829 2.080958 4.565853 11.814409 11 12 13 14 15 11 C 0.000000 12 C 2.088782 0.000000 13 C 3.460731 2.511935 0.000000 14 C 4.247326 3.194096 1.550051 0.000000 15 C 3.961071 3.579868 2.535594 1.560207 0.000000 16 C 4.013545 3.662201 3.533677 2.555440 1.397064 17 C 4.390627 4.605653 4.663384 3.826947 2.396684 18 C 4.761569 5.381060 5.048908 4.357443 2.798272 19 C 4.686245 5.302717 4.400143 3.861125 2.428954 20 C 4.268759 4.461677 3.141526 2.585199 1.395345 21 C 5.595478 4.599376 2.495689 1.476536 2.449063 22 C 6.764296 5.481830 3.542477 2.560453 3.653250 23 C 8.770117 7.150227 5.576657 4.718969 5.889580 24 C 8.956078 7.575236 5.635776 4.780622 5.808825 25 C 10.314035 9.000603 6.955388 6.149831 7.087854 26 C 11.415500 9.957853 8.045185 7.277015 8.302542 27 C 12.680284 11.283972 9.286731 8.539418 9.501748 28 C 12.945801 11.731343 9.570077 8.826921 9.648603 29 C 11.993103 10.938977 8.681304 7.931306 8.632852 30 C 10.651894 9.568158 7.342639 6.557465 7.298274 31 C 14.317436 13.139970 10.943359 10.222015 11.004038 32 H 1.081532 3.132762 4.448468 5.200751 4.706232 33 H 3.149096 1.079615 2.838697 3.303708 3.989274 34 H 4.211362 3.435790 3.764986 2.778430 2.177695 35 H 5.501678 6.310863 6.118870 5.444908 3.885087 36 H 5.861057 5.208501 2.918469 2.196950 2.685205 37 H 9.608865 7.877879 6.486942 5.668039 6.855779 38 H 11.384518 9.782330 8.063596 7.316634 8.441229 39 H 13.545812 12.064397 10.152986 9.424989 10.437957 40 H 12.389425 11.489285 9.156889 8.432649 9.003143 41 H 9.953294 9.034917 6.738388 5.952962 6.553793 42 H 3.750532 3.336987 1.087640 2.183544 2.840883 43 H 4.126626 2.786617 1.092420 2.158448 3.472700 16 17 18 19 20 16 C 0.000000 17 C 1.388525 0.000000 18 C 2.435172 1.397787 0.000000 19 C 2.805201 2.398858 1.385446 0.000000 20 C 2.397949 2.727092 2.372985 1.369843 0.000000 21 C 3.583936 4.728848 5.031582 4.312187 3.016980 22 C 4.563709 5.759356 6.183281 5.562230 4.330023 23 C 6.532857 7.765499 8.367049 7.891785 6.708781 24 C 6.645633 7.774905 8.149549 7.504717 6.357276 25 C 7.960714 9.010609 9.270253 8.557839 7.478859 26 C 9.098620 10.193672 10.544890 9.890325 8.793092 27 C 10.329931 11.367822 11.631706 10.929309 9.883489 28 C 10.555409 11.489973 11.588413 10.798507 9.837473 29 C 9.599868 10.461947 10.447950 9.598144 8.688488 30 C 8.265613 9.178630 9.230320 8.404661 7.432689 31 C 11.919117 12.810030 12.849294 12.036175 11.123854 32 H 4.659221 4.741429 4.938222 4.948297 4.800499 33 H 4.002687 5.102910 6.035990 6.008038 5.072579 34 H 1.083586 2.134781 3.403598 3.887335 3.398358 35 H 3.400357 2.140220 1.090679 2.178286 3.380972 36 H 3.976165 4.902524 4.897530 3.942897 2.710162 37 H 7.397643 8.639453 9.319030 8.910866 7.740406 38 H 9.148032 10.312477 10.796949 10.226078 9.084369 39 H 11.221828 12.288707 12.611475 11.944903 10.882878 40 H 10.008273 10.769873 10.618954 9.710625 8.896413 41 H 7.579460 8.415409 8.355579 7.468722 6.546605 42 H 4.047021 4.993963 5.080819 4.178178 2.941308 43 H 4.386275 5.611858 6.095523 5.467407 4.175768 21 22 23 24 25 21 C 0.000000 22 C 1.380966 0.000000 23 C 3.789650 2.423822 0.000000 24 C 3.523229 2.222188 1.406172 0.000000 25 C 4.800462 3.603184 2.553333 1.469201 0.000000 26 C 6.013670 4.724523 3.018575 2.505783 1.402002 27 C 7.213661 5.983566 4.403332 3.775165 2.421613 28 C 7.409190 6.328191 5.213398 4.260724 2.791746 29 C 6.470860 5.549914 4.968642 3.755163 2.422221 30 C 5.104713 4.165501 3.793330 2.476319 1.402939 31 C 8.789189 7.742402 6.617703 5.690500 4.221545 32 H 6.510807 7.732987 9.800281 9.935955 11.271818 33 H 4.622823 5.257737 6.614082 7.217506 8.665811 34 H 3.902796 4.656606 6.332804 6.672468 8.049879 35 H 6.078034 7.198367 9.343612 9.097048 10.165697 36 H 1.084732 2.090520 4.458170 3.863797 4.920845 37 H 4.838601 3.488441 1.082307 2.238902 2.936795 38 H 6.192517 4.836502 2.714617 2.745049 2.168168 39 H 8.148217 6.872804 5.059908 4.653349 3.406641 40 H 6.957474 6.195864 5.915303 4.625233 3.407892 41 H 4.479357 3.779646 4.067250 2.667059 2.150920 42 H 2.683541 3.844182 6.017193 5.833044 7.025530 43 H 2.807313 3.484065 5.163614 5.366166 6.685380 26 27 28 29 30 26 C 0.000000 27 C 1.386789 0.000000 28 C 2.410284 1.401788 0.000000 29 C 2.795663 2.432909 1.402673 0.000000 30 C 2.421216 2.794391 2.409391 1.385633 0.000000 31 C 3.716347 2.449722 1.429799 2.451342 3.716053 32 H 12.408033 13.654225 13.866573 12.866822 11.541290 33 H 9.509587 10.865742 11.430328 10.747657 9.376169 34 H 9.075031 10.360360 10.723683 9.880098 8.526342 35 H 11.444558 12.491742 12.394372 11.229868 10.060016 36 H 6.242340 7.315949 7.307163 6.222144 4.923293 37 H 2.881988 4.213685 5.257442 5.297950 4.309711 38 H 1.084871 2.131377 3.386737 3.880402 3.411808 39 H 2.149961 1.084825 2.159202 3.414589 3.879189 40 H 3.880642 3.414440 2.159865 1.085006 2.149923 41 H 3.400251 3.878916 3.396879 2.147360 1.084600 42 H 8.194389 9.349614 9.488290 8.505339 7.222228 43 H 7.650583 8.911693 9.308598 8.540684 7.218222 31 32 33 34 35 31 C 0.000000 32 H 15.222828 0.000000 33 H 12.850788 4.165223 0.000000 34 H 12.113895 4.939471 3.522880 0.000000 35 H 13.616953 5.502495 6.990082 4.269242 0.000000 36 H 8.624515 6.675788 5.406497 4.531859 5.891875 37 H 6.588684 10.656423 7.235736 7.090302 10.283391 38 H 4.579046 12.410980 9.228899 8.998496 11.725803 39 H 2.671549 14.540802 11.580538 11.185667 13.477410 40 H 2.673430 13.209463 11.385009 10.387792 11.341280 41 H 4.595643 10.793809 8.953517 7.953376 9.164220 42 H 10.812023 4.593924 3.830981 4.508109 6.114488 43 H 10.685351 5.155798 2.775878 4.419663 7.172536 36 37 38 39 40 36 H 0.000000 37 H 5.537938 0.000000 38 H 6.592387 2.217461 0.000000 39 H 8.315441 4.659947 2.455851 0.000000 40 H 6.552704 6.323169 4.965338 4.308371 0.000000 41 H 4.121814 4.793449 4.305554 4.963730 2.482522 42 H 2.687672 6.988703 8.339551 10.265158 8.871950 43 H 3.385691 5.984722 7.571691 9.711432 9.103828 41 42 43 41 H 0.000000 42 H 6.522394 0.000000 43 H 6.747780 1.784393 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3400702 0.0577805 0.0549532 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1529550613 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1081901475 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-116753.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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3308 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2909 1778. Error on total polarization charges = 0.01002 SCF Done: E(RAPFD) = -1753.59122607 A.U. after 1 cycles NFock= 1 Conv=0.74D-09 -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 0.35007237D-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= 37.2190, EpsInf= 2.0463) 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= 37.2190, EpsInf= 2.0463) 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= 2.23D+03 2.54D+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= 4.10D+02 4.38D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.47D+00 2.31D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.51D-02 1.38D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 6.72D-05 8.43D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.14D-07 2.51D-05. 52 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.62D-10 8.64D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.95D-13 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 9.95D-14 Solved reduced A of dimension 827 with 132 vectors. Isotropic polarizability for W= 0.000000 652.49 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 -- -89.04375 -24.75439 -24.75031 -19.23605 -14.46799 Alpha occ. eigenvalues -- -14.41017 -14.39964 -14.38401 -14.36817 -10.32524 Alpha occ. eigenvalues -- -10.31532 -10.29714 -10.29532 -10.29357 -10.28902 Alpha occ. eigenvalues -- -10.28158 -10.28021 -10.27534 -10.27316 -10.26912 Alpha occ. eigenvalues -- -10.26058 -10.26027 -10.25029 -10.24924 -10.24845 Alpha occ. eigenvalues -- -10.24520 -10.24070 -10.22733 -10.21913 -10.19332 Alpha occ. eigenvalues -- -8.05878 -6.00498 -6.00127 -5.99945 -1.24016 Alpha occ. eigenvalues -- -1.22988 -1.11284 -1.09443 -1.02547 -0.93900 Alpha occ. eigenvalues -- -0.93466 -0.90819 -0.88802 -0.87101 -0.85983 Alpha occ. eigenvalues -- -0.85650 -0.82620 -0.79320 -0.79204 -0.76424 Alpha occ. eigenvalues -- -0.75435 -0.73782 -0.68859 -0.67793 -0.65188 Alpha occ. eigenvalues -- -0.64867 -0.63244 -0.62348 -0.61861 -0.60840 Alpha occ. eigenvalues -- -0.59493 -0.58227 -0.56482 -0.56079 -0.54546 Alpha occ. eigenvalues -- -0.53766 -0.52903 -0.51689 -0.50815 -0.50765 Alpha occ. eigenvalues -- -0.49243 -0.48332 -0.47462 -0.47189 -0.46777 Alpha occ. eigenvalues -- -0.46689 -0.45539 -0.45338 -0.44786 -0.44379 Alpha occ. eigenvalues -- -0.43772 -0.43449 -0.42913 -0.42475 -0.42283 Alpha occ. eigenvalues -- -0.41862 -0.40000 -0.39646 -0.38460 -0.38342 Alpha occ. eigenvalues -- -0.38201 -0.37662 -0.36800 -0.35733 -0.35265 Alpha occ. eigenvalues -- -0.34608 -0.33594 -0.33437 -0.32513 -0.32115 Alpha occ. eigenvalues -- -0.30538 -0.29567 -0.28912 -0.28025 -0.26847 Alpha occ. eigenvalues -- -0.26356 -0.24094 -0.19296 Alpha virt. eigenvalues -- -0.15795 -0.07700 -0.02786 -0.01765 -0.00225 Alpha virt. eigenvalues -- 0.00460 0.00805 0.01332 0.02682 0.03253 Alpha virt. eigenvalues -- 0.05078 0.06617 0.08704 0.09727 0.10377 Alpha virt. eigenvalues -- 0.10882 0.12027 0.12752 0.13758 0.14242 Alpha virt. eigenvalues -- 0.15049 0.15356 0.15767 0.16461 0.16993 Alpha virt. eigenvalues -- 0.17307 0.17608 0.17731 0.18444 0.19229 Alpha virt. eigenvalues -- 0.19822 0.20417 0.20774 0.22026 0.22266 Alpha virt. eigenvalues -- 0.23074 0.23941 0.24791 0.25653 0.26779 Alpha virt. eigenvalues -- 0.27232 0.28635 0.29362 0.30047 0.30402 Alpha virt. eigenvalues -- 0.32267 0.32626 0.34304 0.34835 0.35362 Alpha virt. eigenvalues -- 0.36161 0.37245 0.38365 0.39830 0.40062 Alpha virt. eigenvalues -- 0.41167 0.43170 0.44459 0.45263 0.46536 Alpha virt. eigenvalues -- 0.47483 0.48565 0.49183 0.49686 0.50106 Alpha virt. eigenvalues -- 0.50539 0.51450 0.52342 0.53117 0.53231 Alpha virt. eigenvalues -- 0.53727 0.53991 0.54738 0.54980 0.55659 Alpha virt. eigenvalues -- 0.55999 0.56493 0.57082 0.57750 0.57913 Alpha virt. eigenvalues -- 0.58744 0.59231 0.59406 0.59692 0.60134 Alpha virt. eigenvalues -- 0.61050 0.61391 0.61944 0.62289 0.62595 Alpha virt. eigenvalues -- 0.63901 0.64304 0.65035 0.65419 0.66213 Alpha virt. eigenvalues -- 0.66479 0.66742 0.67022 0.67318 0.68123 Alpha virt. eigenvalues -- 0.70298 0.70415 0.70966 0.71273 0.72349 Alpha virt. eigenvalues -- 0.72472 0.72789 0.73732 0.74958 0.75882 Alpha virt. eigenvalues -- 0.76609 0.76950 0.77386 0.77644 0.78507 Alpha virt. eigenvalues -- 0.78813 0.79098 0.79801 0.80153 0.80746 Alpha virt. eigenvalues -- 0.82186 0.82364 0.83185 0.83573 0.83797 Alpha virt. eigenvalues -- 0.84040 0.84843 0.85798 0.86367 0.86511 Alpha virt. eigenvalues -- 0.86799 0.87680 0.88162 0.88485 0.89039 Alpha virt. eigenvalues -- 0.89954 0.90086 0.90647 0.91614 0.92487 Alpha virt. eigenvalues -- 0.92745 0.93751 0.94400 0.95185 0.96377 Alpha virt. eigenvalues -- 0.97840 0.98627 0.99027 1.00274 1.01443 Alpha virt. eigenvalues -- 1.02081 1.02624 1.04198 1.05481 1.06450 Alpha virt. eigenvalues -- 1.07426 1.09936 1.10599 1.11175 1.12826 Alpha virt. eigenvalues -- 1.13622 1.15300 1.16432 1.16566 1.18166 Alpha virt. eigenvalues -- 1.19385 1.21262 1.21429 1.22572 1.22661 Alpha virt. eigenvalues -- 1.23419 1.24217 1.25076 1.25529 1.27105 Alpha virt. eigenvalues -- 1.27459 1.29464 1.29833 1.30395 1.31410 Alpha virt. eigenvalues -- 1.31743 1.33030 1.34943 1.35220 1.35468 Alpha virt. eigenvalues -- 1.36300 1.36687 1.37216 1.37683 1.38425 Alpha virt. eigenvalues -- 1.39070 1.39959 1.41081 1.41949 1.42800 Alpha virt. eigenvalues -- 1.43676 1.43945 1.45624 1.46681 1.47064 Alpha virt. eigenvalues -- 1.47540 1.48667 1.49684 1.49809 1.50248 Alpha virt. eigenvalues -- 1.51514 1.51908 1.53533 1.53809 1.56566 Alpha virt. eigenvalues -- 1.57913 1.58879 1.61844 1.63172 1.64082 Alpha virt. eigenvalues -- 1.66224 1.66684 1.68418 1.70107 1.71825 Alpha virt. eigenvalues -- 1.72689 1.74425 1.75832 1.76189 1.77150 Alpha virt. eigenvalues -- 1.77834 1.78140 1.79164 1.79742 1.80655 Alpha virt. eigenvalues -- 1.81515 1.82026 1.82997 1.83522 1.84731 Alpha virt. eigenvalues -- 1.85147 1.87264 1.87934 1.88451 1.88684 Alpha virt. eigenvalues -- 1.89575 1.90995 1.91376 1.91825 1.92058 Alpha virt. eigenvalues -- 1.92865 1.92918 1.94941 1.95408 1.95884 Alpha virt. eigenvalues -- 1.96121 1.96825 1.97091 1.98135 1.99439 Alpha virt. eigenvalues -- 2.00108 2.01013 2.02324 2.02797 2.03202 Alpha virt. eigenvalues -- 2.04656 2.05742 2.05785 2.06644 2.07007 Alpha virt. eigenvalues -- 2.08336 2.09295 2.10289 2.10694 2.11063 Alpha virt. eigenvalues -- 2.12500 2.13428 2.14599 2.16123 2.17171 Alpha virt. eigenvalues -- 2.19026 2.20078 2.21893 2.22736 2.24327 Alpha virt. eigenvalues -- 2.24703 2.25587 2.26438 2.27449 2.27807 Alpha virt. eigenvalues -- 2.28525 2.30357 2.30442 2.30816 2.31529 Alpha virt. eigenvalues -- 2.32066 2.32963 2.34486 2.35860 2.37010 Alpha virt. eigenvalues -- 2.37446 2.38852 2.39127 2.39432 2.40224 Alpha virt. eigenvalues -- 2.42170 2.42891 2.43710 2.43909 2.45018 Alpha virt. eigenvalues -- 2.47072 2.47333 2.48145 2.49346 2.49619 Alpha virt. eigenvalues -- 2.50181 2.51041 2.51681 2.52494 2.52826 Alpha virt. eigenvalues -- 2.54556 2.55594 2.57013 2.58328 2.59563 Alpha virt. eigenvalues -- 2.59790 2.60637 2.61426 2.62525 2.63398 Alpha virt. eigenvalues -- 2.63655 2.64039 2.64467 2.65655 2.66309 Alpha virt. eigenvalues -- 2.67331 2.67673 2.69582 2.70619 2.70918 Alpha virt. eigenvalues -- 2.72048 2.74410 2.76404 2.77034 2.78049 Alpha virt. eigenvalues -- 2.80326 2.81931 2.82455 2.82933 2.83169 Alpha virt. eigenvalues -- 2.84850 2.87518 2.88999 2.90686 2.93890 Alpha virt. eigenvalues -- 2.95205 2.96467 2.97555 2.98731 3.04535 Alpha virt. eigenvalues -- 3.04809 3.06874 3.07341 3.09201 3.12883 Alpha virt. eigenvalues -- 3.14676 3.16578 3.18406 3.19147 3.21377 Alpha virt. eigenvalues -- 3.25360 3.26466 3.30438 3.33175 3.36012 Alpha virt. eigenvalues -- 3.38931 3.41378 3.41992 3.44200 3.44791 Alpha virt. eigenvalues -- 3.48712 3.51632 3.52011 3.57521 3.67860 Alpha virt. eigenvalues -- 3.81436 3.83705 3.94952 4.04000 4.04979 Alpha virt. eigenvalues -- 4.06002 4.10480 4.12497 4.13360 4.15489 Alpha virt. eigenvalues -- 4.16213 4.17982 4.18939 4.23357 4.26000 Alpha virt. eigenvalues -- 4.29341 4.33601 4.34713 4.39995 4.42297 Alpha virt. eigenvalues -- 4.42936 4.43864 4.48076 4.53043 4.62818 Alpha virt. eigenvalues -- 4.65927 4.71285 4.79387 4.90764 5.21490 Alpha virt. eigenvalues -- 5.48159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.183569 -0.000000 -0.000003 0.022903 -0.001175 0.000000 2 F -0.000000 9.114147 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.157090 0.000010 0.000001 -0.000000 4 O 0.022903 0.000000 0.000010 8.206130 0.290217 -0.000065 5 H -0.001175 0.000000 0.000001 0.290217 0.372455 0.000005 6 N 0.000000 0.000000 -0.000000 -0.000065 0.000005 6.780249 7 N -0.000000 0.000000 -0.000051 0.000154 0.000003 -0.068508 8 N -0.000026 0.000000 -0.000467 -0.003054 -0.000164 -0.075950 9 N -0.073464 -0.000000 -0.000007 0.000241 0.000003 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000014 -0.000003 0.000002 0.448204 12 C 0.000005 -0.000000 -0.000013 0.002936 -0.000368 0.502653 13 C -0.000127 0.000000 -0.002278 -0.067402 0.008230 0.005791 14 C -0.001870 -0.000020 -0.002672 0.194939 -0.024987 -0.000070 15 C 0.000840 0.004372 -0.062534 -0.036107 -0.004999 -0.000215 16 C -0.000029 -0.041887 0.002022 -0.003693 0.003616 -0.000526 17 C -0.000007 0.271433 0.000149 0.000908 0.000010 -0.000076 18 C 0.000000 -0.042501 0.001833 -0.000006 -0.000028 0.000000 19 C -0.000001 0.004031 -0.038780 -0.000084 0.000010 0.000004 20 C -0.000062 0.000029 0.237557 0.002545 0.000403 0.000029 21 C -0.071868 0.000000 -0.002780 -0.055328 -0.003695 -0.000002 22 C 0.265220 0.000000 0.000905 -0.007312 0.001134 0.000000 23 C 0.316045 0.000000 0.000000 0.000641 -0.000137 0.000000 24 C -0.070394 0.000000 -0.000000 0.000027 -0.000002 -0.000000 25 C 0.001887 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000132 -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 -0.000001 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 0.000124 -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 -0.040935 33 H 0.000034 0.000000 0.000000 0.005272 -0.000200 -0.029241 34 H -0.000047 -0.000999 -0.000016 0.008064 0.000624 0.000055 35 H -0.000000 0.000313 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004048 -0.000000 0.019546 0.002606 -0.000021 -0.000000 37 H -0.026903 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000011 -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 0.000079 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000020 -0.000000 0.012183 0.002858 -0.000193 -0.000182 43 H 0.001061 -0.000000 0.000144 -0.001497 -0.000267 0.000082 7 8 9 10 11 12 1 S -0.000000 -0.000026 -0.073464 -0.000000 -0.000000 0.000005 2 F 0.000000 0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000051 -0.000467 -0.000007 0.000000 0.000014 -0.000013 4 O 0.000154 -0.003054 0.000241 0.000000 -0.000003 0.002936 5 H 0.000003 -0.000164 0.000003 0.000000 0.000002 -0.000368 6 N -0.068508 -0.075950 -0.000000 0.000000 0.448204 0.502653 7 N 6.799368 0.282155 -0.000000 0.000000 0.466311 -0.104039 8 N 0.282155 6.746768 0.000000 0.000000 -0.115254 0.375550 9 N -0.000000 0.000000 6.937639 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.742711 0.000000 0.000000 11 C 0.466311 -0.115254 0.000000 0.000000 4.718978 -0.124680 12 C -0.104039 0.375550 0.000000 0.000000 -0.124680 4.705225 13 C -0.052530 0.238181 -0.000027 -0.000000 0.009197 -0.043466 14 C -0.002157 -0.044210 0.002758 -0.000000 -0.000096 -0.002029 15 C -0.000104 -0.012150 -0.000081 -0.000000 0.000574 -0.000021 16 C -0.001112 0.004207 -0.000000 0.000000 0.000592 0.003334 17 C 0.000181 -0.000239 -0.000000 0.000000 0.000454 -0.000016 18 C -0.000147 0.000060 0.000000 0.000000 0.000019 0.000003 19 C 0.000108 -0.000284 -0.000001 0.000000 0.000000 -0.000034 20 C 0.004089 -0.002674 -0.000018 0.000000 0.000029 -0.000034 21 C -0.000130 0.004887 -0.046189 0.000000 -0.000006 0.000349 22 C -0.000001 -0.000005 0.367955 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.108548 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.464604 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064562 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004962 -0.000094 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000126 -0.000098 0.000000 0.000000 28 C 0.000000 -0.000000 -0.000003 -0.099652 0.000000 0.000000 29 C -0.000000 0.000000 0.000609 -0.000063 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009942 -0.000092 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.889347 0.000000 0.000000 32 H -0.047538 0.005352 -0.000000 0.000000 0.404074 0.005951 33 H 0.003062 -0.040885 -0.000000 0.000000 0.005377 0.390933 34 H -0.000053 0.000071 0.000000 0.000000 -0.000029 0.001079 35 H -0.000001 -0.000000 -0.000000 0.000000 0.000001 -0.000000 36 H -0.000010 0.000043 0.000688 -0.000000 -0.000000 -0.000006 37 H 0.000000 -0.000000 0.003614 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000022 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000529 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000519 -0.000000 0.000000 41 H -0.000000 0.000000 0.014825 -0.000000 0.000000 0.000000 42 H 0.004440 -0.029419 0.000002 0.000000 -0.000067 0.003983 43 H 0.002511 -0.035251 -0.000022 0.000000 -0.000228 -0.000846 13 14 15 16 17 18 1 S -0.000127 -0.001870 0.000840 -0.000029 -0.000007 0.000000 2 F 0.000000 -0.000020 0.004372 -0.041887 0.271433 -0.042501 3 F -0.002278 -0.002672 -0.062534 0.002022 0.000149 0.001833 4 O -0.067402 0.194939 -0.036107 -0.003693 0.000908 -0.000006 5 H 0.008230 -0.024987 -0.004999 0.003616 0.000010 -0.000028 6 N 0.005791 -0.000070 -0.000215 -0.000526 -0.000076 0.000000 7 N -0.052530 -0.002157 -0.000104 -0.001112 0.000181 -0.000147 8 N 0.238181 -0.044210 -0.012150 0.004207 -0.000239 0.000060 9 N -0.000027 0.002758 -0.000081 -0.000000 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009197 -0.000096 0.000574 0.000592 0.000454 0.000019 12 C -0.043466 -0.002029 -0.000021 0.003334 -0.000016 0.000003 13 C 5.042217 0.339480 -0.081317 -0.008239 0.000020 -0.000060 14 C 0.339480 5.005606 0.234721 -0.046436 0.004566 -0.000393 15 C -0.081317 0.234721 5.289046 0.427650 -0.025669 -0.014941 16 C -0.008239 -0.046436 0.427650 5.228086 0.484144 -0.083050 17 C 0.000020 0.004566 -0.025669 0.484144 4.530564 0.500591 18 C -0.000060 -0.000393 -0.014941 -0.083050 0.500591 5.099127 19 C 0.000911 0.008271 -0.072459 -0.061188 -0.023805 0.468154 20 C 0.001479 -0.044707 0.480717 -0.042094 -0.025413 -0.058051 21 C -0.076900 0.366680 -0.067861 0.002626 0.000085 -0.000122 22 C -0.001595 -0.028434 0.001891 0.000105 -0.000003 -0.000002 23 C -0.000002 0.000046 0.000007 -0.000001 -0.000000 -0.000000 24 C 0.000005 -0.000172 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 0.000002 0.000006 0.000007 0.000006 33 H 0.001878 -0.000445 0.000150 0.000074 -0.000000 0.000000 34 H -0.000737 -0.009519 -0.043454 0.360789 -0.017197 0.006034 35 H 0.000001 0.000013 0.000566 0.005386 -0.046267 0.365856 36 H -0.001289 -0.023103 -0.008528 -0.000204 0.000005 -0.000015 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 0.374956 -0.029098 -0.006409 0.000033 0.000013 -0.000011 43 H 0.385953 -0.038754 0.005770 0.000026 -0.000001 -0.000000 19 20 21 22 23 24 1 S -0.000001 -0.000062 -0.071868 0.265220 0.316045 -0.070394 2 F 0.004031 0.000029 0.000000 0.000000 0.000000 0.000000 3 F -0.038780 0.237557 -0.002780 0.000905 0.000000 -0.000000 4 O -0.000084 0.002545 -0.055328 -0.007312 0.000641 0.000027 5 H 0.000010 0.000403 -0.003695 0.001134 -0.000137 -0.000002 6 N 0.000004 0.000029 -0.000002 0.000000 0.000000 -0.000000 7 N 0.000108 0.004089 -0.000130 -0.000001 -0.000000 -0.000000 8 N -0.000284 -0.002674 0.004887 -0.000005 -0.000000 -0.000000 9 N -0.000001 -0.000018 -0.046189 0.367955 -0.108548 0.464604 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.000029 -0.000006 -0.000000 0.000000 -0.000000 12 C -0.000034 -0.000034 0.000349 -0.000003 -0.000000 -0.000000 13 C 0.000911 0.001479 -0.076900 -0.001595 -0.000002 0.000005 14 C 0.008271 -0.044707 0.366680 -0.028434 0.000046 -0.000172 15 C -0.072459 0.480717 -0.067861 0.001891 0.000007 0.000003 16 C -0.061188 -0.042094 0.002626 0.000105 -0.000001 -0.000000 17 C -0.023805 -0.025413 0.000085 -0.000003 -0.000000 0.000000 18 C 0.468154 -0.058051 -0.000122 -0.000002 -0.000000 -0.000000 19 C 5.378584 0.576650 0.001087 -0.000008 0.000000 0.000000 20 C 0.576650 4.571159 -0.003031 0.000267 0.000000 0.000000 21 C 0.001087 -0.003031 5.211135 0.450754 0.005039 0.004440 22 C -0.000008 0.000267 0.450754 5.033551 -0.056433 -0.066078 23 C 0.000000 0.000000 0.005039 -0.056433 5.452178 0.442629 24 C 0.000000 0.000000 0.004440 -0.066078 0.442629 4.696612 25 C 0.000000 0.000000 -0.000231 0.012059 -0.069741 0.338828 26 C -0.000000 0.000000 0.000004 -0.000073 -0.015787 -0.044534 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000127 0.006303 28 C 0.000000 0.000000 0.000000 0.000001 -0.000003 0.000614 29 C -0.000000 -0.000000 -0.000000 -0.000014 -0.000211 0.006781 30 C -0.000000 -0.000000 -0.000018 -0.000039 0.010890 -0.042187 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000003 32 H 0.000002 0.000001 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000009 0.000047 -0.000000 0.000000 -0.000000 34 H -0.000120 0.003354 0.000540 -0.000014 -0.000000 -0.000000 35 H -0.031490 0.002947 0.000002 -0.000000 0.000000 0.000000 36 H 0.000162 -0.000083 0.347867 -0.026116 0.000053 0.000441 37 H 0.000000 0.000000 -0.000078 0.002588 0.361485 -0.006939 38 H -0.000000 0.000000 0.000000 -0.000001 0.004201 -0.009937 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000165 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000157 41 H -0.000000 -0.000000 -0.000031 -0.000278 0.000543 -0.011116 42 H 0.000094 0.001097 -0.001086 0.000199 0.000000 0.000000 43 H 0.000000 0.000024 -0.002420 0.001167 -0.000003 -0.000002 25 26 27 28 29 30 1 S 0.001887 0.000132 0.000000 -0.000001 0.000013 0.000124 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 -0.064562 0.004962 -0.000126 -0.000003 0.000609 -0.009942 10 N 0.000013 -0.000094 -0.000098 -0.099652 -0.000063 -0.000092 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 -0.000231 0.000004 -0.000000 0.000000 -0.000000 -0.000018 22 C 0.012059 -0.000073 0.000002 0.000001 -0.000014 -0.000039 23 C -0.069741 -0.015787 0.000127 -0.000003 -0.000211 0.010890 24 C 0.338828 -0.044534 0.006303 0.000614 0.006781 -0.042187 25 C 4.844490 0.539245 -0.030801 -0.020973 -0.033699 0.500318 26 C 0.539245 4.947083 0.510581 -0.041801 -0.046122 -0.062484 27 C -0.030801 0.510581 4.854435 0.534742 -0.030876 -0.044982 28 C -0.020973 -0.041801 0.534742 4.916233 0.528822 -0.039842 29 C -0.033699 -0.046122 -0.030876 0.528822 4.876123 0.495157 30 C 0.500318 -0.062484 -0.044982 -0.039842 0.495157 4.966108 31 C 0.001110 0.005077 -0.040750 0.246831 -0.041158 0.004740 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 -0.000004 37 H -0.004498 0.002266 0.000074 0.000001 0.000001 -0.000154 38 H -0.034859 0.374366 -0.028888 0.003263 0.000494 0.004064 39 H 0.002564 -0.026681 0.380266 -0.038288 0.003633 0.000521 40 H 0.002727 0.000446 0.003722 -0.039094 0.380813 -0.026955 41 H -0.038767 0.004181 0.000432 0.003402 -0.031928 0.378268 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 0.000034 -0.000047 -0.000000 0.004048 2 F 0.000000 -0.000000 0.000000 -0.000999 0.000313 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.019546 4 O 0.000000 0.000000 0.005272 0.008064 -0.000000 0.002606 5 H 0.000000 0.000000 -0.000200 0.000624 -0.000000 -0.000021 6 N 0.000000 -0.040935 -0.029241 0.000055 0.000000 -0.000000 7 N 0.000000 -0.047538 0.003062 -0.000053 -0.000001 -0.000010 8 N 0.000000 0.005352 -0.040885 0.000071 -0.000000 0.000043 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000688 10 N 0.889347 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404074 0.005377 -0.000029 0.000001 -0.000000 12 C 0.000000 0.005951 0.390933 0.001079 -0.000000 -0.000006 13 C 0.000000 -0.000133 0.001878 -0.000737 0.000001 -0.001289 14 C 0.000000 0.000002 -0.000445 -0.009519 0.000013 -0.023103 15 C -0.000000 0.000002 0.000150 -0.043454 0.000566 -0.008528 16 C -0.000000 0.000006 0.000074 0.360789 0.005386 -0.000204 17 C -0.000000 0.000007 -0.000000 -0.017197 -0.046267 0.000005 18 C -0.000000 0.000006 0.000000 0.006034 0.365856 -0.000015 19 C 0.000000 0.000002 0.000000 -0.000120 -0.031490 0.000162 20 C 0.000000 0.000001 -0.000009 0.003354 0.002947 -0.000083 21 C -0.000000 -0.000000 0.000047 0.000540 0.000002 0.347867 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.026116 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C -0.000003 0.000000 -0.000000 -0.000000 0.000000 0.000441 25 C 0.001110 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005077 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040750 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.246831 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041158 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 C 0.004740 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.657616 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.507162 -0.000103 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000103 0.470260 0.000105 0.000000 -0.000001 34 H -0.000000 0.000000 0.000105 0.532939 -0.000143 -0.000022 35 H 0.000000 0.000000 0.000000 -0.000143 0.559463 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000022 0.000000 0.465383 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000194 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005174 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005305 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000070 42 H 0.000000 -0.000019 -0.000086 -0.000002 -0.000000 0.000358 43 H 0.000000 0.000005 0.000986 -0.000009 -0.000000 0.000070 37 38 39 40 41 42 1 S -0.026903 0.000011 -0.000000 -0.000000 0.000079 -0.000020 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 0.012183 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002858 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000193 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000182 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004440 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029419 9 N 0.003614 0.000022 0.000001 -0.000003 0.014825 0.000002 10 N 0.000000 -0.000000 0.000529 0.000519 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000067 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003983 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.374956 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029098 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006409 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000033 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 0.000094 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001097 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000031 -0.001086 22 C 0.002588 -0.000001 -0.000000 0.000000 -0.000278 0.000199 23 C 0.361485 0.004201 0.000005 0.000001 0.000543 0.000000 24 C -0.006939 -0.009937 -0.000165 -0.000157 -0.011116 0.000000 25 C -0.004498 -0.034859 0.002564 0.002727 -0.038767 0.000000 26 C 0.002266 0.374366 -0.026681 0.000446 0.004181 0.000000 27 C 0.000074 -0.028888 0.380266 0.003722 0.000432 -0.000000 28 C 0.000001 0.003263 -0.038288 -0.039094 0.003402 0.000000 29 C 0.000001 0.000494 0.003633 0.380813 -0.031928 -0.000000 30 C -0.000154 0.004064 0.000521 -0.026955 0.378268 -0.000000 31 C 0.000000 -0.000194 -0.005174 -0.005305 -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 -0.000086 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 0.000070 0.000358 37 H 0.429901 0.002357 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002357 0.519568 -0.003986 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003986 0.505385 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.506965 -0.003940 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003940 0.508147 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485562 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016771 43 1 S 0.001061 2 F -0.000000 3 F 0.000144 4 O -0.001497 5 H -0.000267 6 N 0.000082 7 N 0.002511 8 N -0.035251 9 N -0.000022 10 N 0.000000 11 C -0.000228 12 C -0.000846 13 C 0.385953 14 C -0.038754 15 C 0.005770 16 C 0.000026 17 C -0.000001 18 C -0.000000 19 C 0.000000 20 C 0.000024 21 C -0.002420 22 C 0.001167 23 C -0.000003 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 0.000986 34 H -0.000009 35 H -0.000000 36 H 0.000070 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016771 43 H 0.497021 Mulliken charges: 1 1 S 0.450025 2 F -0.308915 3 F -0.321841 4 O -0.565901 5 H 0.359520 6 N -0.521302 7 N -0.286000 8 N -0.297244 9 N -0.494931 10 N -0.533119 11 C 0.186541 12 C 0.283551 13 C -0.072200 14 C 0.142090 15 C -0.009462 16 C -0.234237 17 C 0.345565 18 C -0.242356 19 C -0.209812 20 C 0.293798 21 C -0.063766 22 C 0.048609 23 C -0.343025 24 C 0.290397 25 C 0.054901 26 C -0.150766 27 C -0.114164 28 C 0.045746 29 C -0.108376 30 C -0.133491 31 C 0.288038 32 H 0.166158 33 H 0.192793 34 H 0.158706 35 H 0.143363 36 H 0.218075 37 H 0.236295 38 H 0.169626 39 H 0.181501 40 H 0.180368 41 H 0.176403 42 H 0.197584 43 H 0.201251 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.450025 2 F -0.308915 3 F -0.321841 4 O -0.206381 6 N -0.521302 7 N -0.286000 8 N -0.297244 9 N -0.494931 10 N -0.533119 11 C 0.352699 12 C 0.476344 13 C 0.326635 14 C 0.142090 15 C -0.009462 16 C -0.075531 17 C 0.345565 18 C -0.098993 19 C -0.209812 20 C 0.293798 21 C 0.154309 22 C 0.048609 23 C -0.106730 24 C 0.290397 25 C 0.054901 26 C 0.018861 27 C 0.067337 28 C 0.045746 29 C 0.071992 30 C 0.042913 31 C 0.288038 APT charges: 1 1 S 0.561190 2 F -0.838000 3 F -0.338673 4 O -0.533527 5 H 0.248064 6 N -0.630291 7 N -0.315451 8 N -0.407539 9 N 0.154105 10 N -0.626512 11 C 0.307349 12 C 0.427678 13 C 0.570512 14 C -0.061000 15 C 0.503126 16 C -0.295933 17 C 0.790537 18 C 0.717657 19 C -1.053192 20 C 0.060742 21 C 0.763834 22 C -0.198443 23 C -0.758146 24 C -0.219325 25 C 0.191826 26 C -0.186177 27 C 0.057598 28 C -0.110350 29 C -0.008135 30 C -0.223354 31 C 0.530273 32 H 0.075371 33 H 0.129200 34 H 0.127170 35 H -0.091347 36 H 0.084609 37 H 0.188310 38 H 0.099900 39 H 0.060974 40 H 0.065596 41 H 0.114790 42 H 0.068237 43 H -0.003252 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.561190 2 F -0.838000 3 F -0.338673 4 O -0.285463 6 N -0.630291 7 N -0.315451 8 N -0.407539 9 N 0.154105 10 N -0.626512 11 C 0.382720 12 C 0.556877 13 C 0.635497 14 C -0.061000 15 C 0.503126 16 C -0.168763 17 C 0.790537 18 C 0.626310 19 C -1.053192 20 C 0.060742 21 C 0.848443 22 C -0.198443 23 C -0.569836 24 C -0.219325 25 C 0.191826 26 C -0.086277 27 C 0.118572 28 C -0.110350 29 C 0.057462 30 C -0.108564 31 C 0.530273 Electronic spatial extent (au): = 101933.5518 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4933 Y= -10.9502 Z= 8.5673 Tot= 13.9122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.1259 YY= -340.4682 ZZ= -156.7277 XY= -12.2560 XZ= 42.6312 YZ= -27.8232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.9814 YY= -114.3609 ZZ= 69.3796 XY= -12.2560 XZ= 42.6312 YZ= -27.8232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.7002 YYY= -5955.3267 ZZZ= -4918.4260 XYY= -596.7639 XXY= -1401.4555 XXZ= -1138.1896 XZZ= 111.4179 YZZ= -2175.1685 YYZ= -2026.0502 XYZ= 199.4368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7434.2518 YYYY= -84406.4364 ZZZZ= -108611.9741 XXXY= -8381.3784 XXXZ= -5456.6261 YYYX= -11111.4585 YYYZ= -38190.8619 ZZZX= -569.2647 ZZZY= -50410.0748 XXYY= -12482.0975 XXZZ= -12293.6693 YYZZ= -34982.6177 XXYZ= -8964.4221 YYXZ= -1158.5215 ZZXY= 83.1237 N-N= 2.815108190148D+03 E-N=-9.735077263529D+03 KE= 1.741021998396D+03 Exact polarizability: 214.524 -60.411 533.052 13.122-314.2591209.901 Approx polarizability: 286.785-186.5451256.326 204.229********2288.578 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 --- -5.7628 -2.3448 -0.0021 -0.0011 0.0012 3.3936 Low frequencies --- 12.3585 12.8286 28.2716 Diagonal vibrational polarizability: 288.6539255 242.6377213 465.7062468 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 -- 12.1620 12.6506 28.1914 Red. masses -- 4.4434 7.0706 8.1697 Frc consts -- 0.0004 0.0007 0.0038 IR Inten -- 0.5666 0.4264 2.8560 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.01 -0.00 0.05 -0.02 0.01 -0.13 -0.08 0.01 2 9 0.08 0.03 -0.10 -0.16 0.06 0.18 0.08 -0.05 -0.02 3 9 -0.03 0.01 0.01 0.15 -0.03 -0.01 0.02 -0.08 0.05 4 8 -0.07 0.01 -0.00 0.06 -0.02 -0.00 0.03 -0.09 0.00 5 1 -0.07 0.02 -0.01 0.06 -0.01 0.02 0.03 -0.09 -0.02 6 7 0.01 -0.04 0.05 -0.09 0.00 -0.10 -0.09 0.28 -0.14 7 7 0.01 -0.03 0.03 0.00 -0.02 -0.06 0.07 0.16 0.11 8 7 -0.02 -0.02 0.04 0.01 -0.03 -0.07 0.01 0.06 -0.01 9 7 -0.04 0.01 0.00 0.09 -0.01 0.00 -0.03 -0.06 -0.00 10 7 0.06 -0.03 0.04 -0.19 0.02 -0.08 0.16 0.16 -0.01 11 6 0.03 -0.04 0.04 -0.06 0.00 -0.08 0.01 0.29 0.03 12 6 -0.02 -0.03 0.04 -0.04 -0.02 -0.10 -0.08 0.14 -0.16 13 6 -0.04 -0.01 0.03 0.08 -0.05 -0.06 0.03 -0.08 0.02 14 6 -0.05 0.01 -0.00 0.08 -0.03 0.00 0.03 -0.09 0.02 15 6 -0.02 0.01 -0.02 0.05 -0.00 0.05 0.03 -0.08 0.02 16 6 0.01 0.02 -0.05 -0.03 0.02 0.09 0.04 -0.07 0.01 17 6 0.05 0.02 -0.07 -0.08 0.04 0.13 0.06 -0.06 0.00 18 6 0.06 0.02 -0.07 -0.04 0.04 0.14 0.05 -0.06 0.02 19 6 0.03 0.02 -0.05 0.04 0.02 0.09 0.03 -0.07 0.04 20 6 -0.00 0.01 -0.02 0.08 -0.01 0.05 0.03 -0.07 0.04 21 6 -0.06 0.01 -0.01 0.12 -0.02 0.01 0.02 -0.09 0.01 22 6 -0.05 0.01 -0.00 0.09 -0.02 0.01 -0.04 -0.08 0.01 23 6 -0.01 0.01 0.00 0.02 -0.00 0.00 -0.15 -0.06 0.01 24 6 -0.01 0.01 0.01 0.05 0.00 -0.00 -0.08 -0.05 -0.00 25 6 0.01 0.00 0.01 0.01 0.01 -0.02 -0.06 -0.01 -0.01 26 6 0.23 0.03 0.05 0.15 0.04 0.02 -0.01 0.02 0.02 27 6 0.25 0.02 0.06 0.10 0.04 0.00 0.04 0.06 0.02 28 6 0.03 -0.01 0.02 -0.09 0.02 -0.05 0.04 0.07 -0.01 29 6 -0.19 -0.04 -0.01 -0.22 -0.01 -0.08 -0.02 0.03 -0.05 30 6 -0.20 -0.03 -0.02 -0.16 -0.02 -0.07 -0.06 -0.01 -0.04 31 6 0.05 -0.02 0.03 -0.14 0.02 -0.06 0.10 0.11 -0.01 32 1 0.05 -0.05 0.04 -0.08 0.02 -0.07 0.04 0.40 0.09 33 1 -0.04 -0.02 0.05 -0.05 -0.03 -0.11 -0.15 0.08 -0.27 34 1 0.01 0.02 -0.05 -0.07 0.02 0.09 0.05 -0.07 -0.01 35 1 0.09 0.03 -0.10 -0.08 0.06 0.19 0.05 -0.06 0.02 36 1 -0.07 0.01 -0.01 0.16 -0.02 0.01 0.05 -0.09 0.02 37 1 -0.01 0.01 0.01 -0.02 0.00 0.00 -0.21 -0.05 0.01 38 1 0.41 0.06 0.07 0.30 0.07 0.06 -0.00 0.02 0.05 39 1 0.43 0.04 0.09 0.20 0.07 0.03 0.08 0.09 0.05 40 1 -0.36 -0.07 -0.04 -0.36 -0.04 -0.12 -0.02 0.03 -0.07 41 1 -0.38 -0.05 -0.05 -0.27 -0.04 -0.10 -0.10 -0.04 -0.07 42 1 -0.04 -0.01 0.03 0.10 -0.06 -0.05 0.04 -0.10 0.12 43 1 -0.06 -0.01 0.04 0.09 -0.07 -0.09 0.02 -0.15 -0.05 4 5 6 A A A Frequencies -- 29.9966 43.8531 47.4717 Red. masses -- 9.0071 7.0933 9.2335 Frc consts -- 0.0048 0.0080 0.0123 IR Inten -- 1.3551 2.0807 3.1596 Atom AN X Y Z X Y Z X Y Z 1 16 -0.14 0.00 -0.07 0.14 -0.05 0.04 0.05 -0.11 0.00 2 9 -0.20 -0.02 0.16 -0.17 0.11 -0.00 0.14 0.13 -0.10 3 9 0.03 0.01 -0.06 0.02 -0.06 -0.02 -0.15 0.02 0.22 4 8 0.09 0.01 -0.03 -0.14 -0.05 -0.05 0.03 -0.01 -0.06 5 1 0.10 -0.02 -0.09 -0.15 -0.03 0.02 0.03 -0.03 -0.05 6 7 0.32 -0.05 0.10 0.14 0.07 0.02 0.08 -0.09 0.05 7 7 0.06 -0.00 -0.01 0.15 0.02 0.13 -0.18 -0.03 -0.07 8 7 0.10 0.03 0.04 -0.02 -0.02 0.06 -0.00 0.00 -0.01 9 7 -0.06 0.00 -0.05 -0.08 -0.06 -0.02 0.00 -0.11 -0.01 10 7 0.22 0.01 0.02 -0.06 0.11 -0.07 0.04 0.24 -0.13 11 6 0.19 -0.05 0.04 0.24 0.08 0.11 -0.12 -0.08 -0.04 12 6 0.26 0.00 0.10 -0.02 0.01 -0.01 0.15 -0.03 0.06 13 6 0.04 0.07 0.01 -0.10 -0.08 0.05 -0.00 0.04 -0.02 14 6 0.04 0.02 -0.02 -0.12 -0.05 -0.03 0.01 -0.02 -0.01 15 6 0.01 0.00 -0.00 -0.07 -0.02 -0.05 -0.02 0.02 0.04 16 6 -0.05 -0.00 0.05 -0.12 0.03 -0.04 0.06 0.06 -0.04 17 6 -0.13 -0.01 0.10 -0.10 0.07 -0.02 0.05 0.10 -0.00 18 6 -0.15 -0.01 0.10 -0.02 0.07 -0.02 -0.06 0.10 0.13 19 6 -0.09 -0.00 0.04 0.03 0.02 -0.03 -0.14 0.07 0.21 20 6 -0.01 0.00 -0.01 -0.00 -0.02 -0.04 -0.11 0.04 0.16 21 6 0.01 0.01 -0.03 -0.15 -0.05 -0.04 0.01 -0.08 0.01 22 6 -0.06 0.00 -0.05 -0.06 -0.06 -0.01 0.02 -0.11 -0.00 23 6 -0.17 -0.00 -0.08 0.20 -0.05 0.05 0.04 -0.11 0.00 24 6 -0.11 -0.00 -0.06 0.06 -0.05 0.01 0.01 -0.11 -0.01 25 6 -0.08 -0.01 -0.06 0.05 -0.03 0.01 -0.00 -0.07 -0.02 26 6 -0.02 -0.00 -0.05 0.02 -0.00 0.02 -0.01 -0.01 0.02 27 6 0.05 -0.00 -0.03 0.00 0.03 0.01 -0.00 0.05 -0.00 28 6 0.05 -0.00 -0.02 0.01 0.03 -0.03 0.00 0.06 -0.07 29 6 -0.03 -0.01 -0.03 0.04 0.01 -0.04 -0.00 0.01 -0.12 30 6 -0.09 -0.01 -0.05 0.06 -0.02 -0.03 -0.01 -0.06 -0.09 31 6 0.14 0.00 -0.00 -0.03 0.07 -0.05 0.02 0.15 -0.10 32 1 0.20 -0.08 0.02 0.37 0.12 0.16 -0.23 -0.12 -0.07 33 1 0.32 0.02 0.14 -0.14 -0.01 -0.07 0.30 -0.02 0.12 34 1 -0.05 -0.00 0.04 -0.18 0.03 -0.03 0.15 0.06 -0.14 35 1 -0.22 -0.02 0.16 -0.00 0.11 -0.01 -0.08 0.12 0.16 36 1 0.03 0.01 -0.01 -0.23 -0.05 -0.05 -0.02 -0.08 0.05 37 1 -0.24 -0.01 -0.10 0.33 -0.04 0.09 0.05 -0.10 0.01 38 1 -0.01 0.00 -0.06 0.00 -0.01 0.05 -0.01 -0.02 0.06 39 1 0.10 0.00 -0.02 -0.03 0.04 0.02 0.00 0.10 0.03 40 1 -0.03 -0.01 -0.03 0.05 0.01 -0.07 -0.00 0.01 -0.17 41 1 -0.15 -0.01 -0.06 0.08 -0.04 -0.04 -0.01 -0.10 -0.13 42 1 -0.00 0.08 -0.01 -0.08 -0.10 0.11 -0.05 0.05 -0.04 43 1 0.05 0.11 0.05 -0.16 -0.12 0.06 0.03 0.08 -0.01 7 8 9 A A A Frequencies -- 60.4823 79.9045 91.2311 Red. masses -- 10.1851 6.1055 8.0102 Frc consts -- 0.0220 0.0230 0.0393 IR Inten -- 0.8184 0.3001 0.6483 Atom AN X Y Z X Y Z X Y Z 1 16 0.26 0.01 0.04 0.04 0.04 0.00 0.04 0.02 0.10 2 9 -0.02 0.01 0.05 0.08 -0.01 -0.05 0.03 0.09 -0.10 3 9 0.09 0.01 -0.04 -0.10 0.03 0.07 0.05 -0.13 0.03 4 8 0.05 0.02 0.02 -0.02 0.00 0.01 -0.05 -0.11 -0.05 5 1 0.05 0.00 0.08 -0.02 0.03 0.00 -0.06 -0.09 0.02 6 7 -0.14 -0.03 0.01 -0.07 -0.05 -0.06 0.23 0.05 -0.12 7 7 -0.04 -0.01 -0.02 0.28 -0.07 0.01 -0.18 0.01 -0.06 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 0.03 0.05 -0.01 -0.04 0.07 -0.04 10 7 0.39 0.05 0.08 0.08 -0.07 0.05 0.03 -0.22 0.17 11 6 -0.12 -0.03 -0.01 0.23 -0.06 -0.01 -0.03 0.07 -0.07 12 6 -0.06 -0.00 0.03 -0.20 -0.05 -0.08 0.22 -0.02 -0.13 13 6 0.03 0.03 0.01 0.02 -0.04 -0.04 -0.02 -0.14 -0.07 14 6 0.03 0.03 0.02 0.03 0.00 -0.01 -0.02 -0.11 -0.05 15 6 0.03 0.02 0.01 0.02 0.00 -0.01 -0.02 -0.08 -0.02 16 6 -0.01 0.01 0.04 0.08 -0.01 -0.05 -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 -0.17 0.00 0.13 -0.02 0.04 0.06 19 6 0.11 0.01 -0.05 -0.21 0.01 0.15 -0.02 -0.02 0.10 20 6 0.07 0.01 -0.03 -0.09 0.01 0.07 -0.00 -0.07 0.04 21 6 -0.03 0.03 0.00 0.06 0.02 -0.01 -0.00 -0.07 -0.05 22 6 -0.02 0.01 -0.00 0.05 0.04 -0.00 -0.01 0.01 -0.00 23 6 0.13 -0.01 0.01 0.00 0.05 -0.01 0.02 0.10 0.08 24 6 -0.13 -0.02 -0.03 -0.01 0.05 -0.02 -0.02 0.12 0.01 25 6 -0.23 -0.04 -0.05 -0.04 0.04 -0.02 -0.04 0.13 0.01 26 6 -0.22 -0.04 -0.05 -0.05 0.02 -0.04 -0.04 0.10 -0.02 27 6 -0.14 -0.03 -0.04 -0.04 0.00 -0.03 -0.04 0.05 -0.00 28 6 -0.08 -0.02 -0.02 -0.03 0.00 -0.01 -0.04 0.05 0.05 29 6 -0.17 -0.03 -0.04 -0.05 0.02 0.00 -0.04 0.08 0.08 30 6 -0.24 -0.04 -0.05 -0.05 0.03 -0.01 -0.04 0.12 0.05 31 6 0.15 0.01 0.03 0.02 -0.03 0.02 -0.01 -0.06 0.10 32 1 -0.18 -0.05 -0.03 0.42 -0.06 0.02 -0.10 0.13 -0.05 33 1 -0.04 0.01 0.05 -0.45 -0.05 -0.12 0.39 -0.06 -0.16 34 1 -0.05 0.01 0.08 0.19 -0.01 -0.11 -0.01 -0.03 -0.11 35 1 0.10 0.01 -0.04 -0.25 -0.01 0.19 -0.03 0.07 0.10 36 1 -0.13 0.03 -0.02 0.07 0.02 -0.02 0.00 -0.06 -0.10 37 1 0.26 -0.02 0.03 -0.01 0.05 -0.01 0.05 0.13 0.12 38 1 -0.25 -0.04 -0.06 -0.04 0.02 -0.05 -0.04 0.10 -0.04 39 1 -0.10 -0.02 -0.03 -0.04 -0.01 -0.04 -0.03 0.02 -0.03 40 1 -0.14 -0.03 -0.03 -0.05 0.01 0.02 -0.04 0.08 0.11 41 1 -0.27 -0.05 -0.06 -0.06 0.05 0.00 -0.05 0.15 0.08 42 1 0.03 0.03 -0.01 0.04 -0.04 -0.07 0.01 -0.16 0.00 43 1 0.03 0.04 0.01 0.02 -0.03 -0.03 -0.03 -0.20 -0.13 10 11 12 A A A Frequencies -- 103.1222 128.2233 138.7244 Red. masses -- 6.8472 7.7090 9.8103 Frc consts -- 0.0429 0.0747 0.1112 IR Inten -- 3.7140 1.1183 3.0689 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 -0.02 0.06 -0.05 0.02 0.04 0.01 2 9 -0.03 -0.02 0.02 0.05 -0.02 -0.07 0.17 -0.03 -0.06 3 9 -0.12 0.05 0.07 0.11 0.01 -0.17 0.21 0.01 -0.18 4 8 -0.03 0.02 0.01 -0.18 0.02 0.03 0.02 0.03 0.03 5 1 -0.03 0.01 0.09 -0.21 0.13 0.03 0.02 0.02 0.06 6 7 0.19 -0.02 -0.09 0.05 0.05 0.00 0.10 -0.02 -0.09 7 7 0.01 0.00 -0.15 -0.10 -0.01 0.11 -0.02 -0.01 -0.14 8 7 -0.12 0.03 -0.15 0.01 -0.07 0.06 -0.10 0.01 -0.13 9 7 0.16 -0.03 0.10 0.25 0.04 0.10 -0.28 -0.00 -0.00 10 7 0.09 0.10 0.04 0.15 0.19 -0.03 -0.17 0.28 -0.07 11 6 0.19 -0.03 -0.12 -0.07 0.07 0.07 0.10 -0.03 -0.11 12 6 -0.01 0.01 -0.11 0.09 -0.03 -0.00 -0.02 0.00 -0.11 13 6 -0.07 0.05 -0.14 -0.02 -0.14 0.06 -0.01 0.02 -0.10 14 6 -0.04 0.02 0.01 -0.05 0.01 -0.00 0.02 0.03 0.02 15 6 -0.09 0.04 0.06 0.02 0.01 -0.04 -0.01 0.03 0.05 16 6 -0.10 0.03 0.07 0.04 0.01 -0.06 -0.00 0.01 0.05 17 6 -0.01 0.00 -0.01 -0.02 -0.00 -0.03 0.02 -0.01 0.03 18 6 0.14 -0.00 -0.14 -0.15 -0.00 0.05 -0.11 0.00 0.10 19 6 0.11 0.00 -0.13 -0.13 -0.00 0.02 -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 -0.05 0.04 0.02 22 6 0.13 -0.02 0.08 0.14 0.07 0.05 -0.17 0.04 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 0.02 25 6 -0.02 -0.04 0.05 0.05 -0.05 0.04 -0.06 -0.08 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 0.00 0.10 -0.10 0.11 28 6 -0.08 -0.02 0.04 -0.13 -0.09 0.00 0.11 -0.10 0.14 29 6 -0.08 -0.04 0.03 -0.12 -0.09 0.00 0.09 -0.09 0.15 30 6 -0.06 -0.04 0.04 -0.03 -0.07 0.02 -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 0.33 -0.05 -0.11 -0.14 0.13 0.10 0.18 -0.04 -0.11 33 1 -0.07 0.02 -0.10 0.19 -0.07 -0.05 -0.05 0.01 -0.10 34 1 -0.17 0.03 0.14 0.09 0.01 -0.09 0.04 0.01 0.04 35 1 0.28 -0.01 -0.26 -0.23 -0.01 0.11 -0.20 -0.01 0.17 36 1 0.15 -0.01 0.10 0.14 0.07 0.00 -0.07 0.04 0.00 37 1 -0.16 -0.04 0.01 -0.06 -0.01 -0.08 0.13 -0.03 0.02 38 1 -0.04 -0.03 0.07 0.00 -0.07 0.02 -0.02 -0.09 0.05 39 1 -0.09 -0.02 0.06 -0.15 -0.10 -0.01 0.14 -0.11 0.10 40 1 -0.09 -0.03 0.01 -0.16 -0.10 0.00 0.11 -0.09 0.17 41 1 -0.05 -0.05 0.03 -0.01 -0.06 0.03 -0.04 -0.06 0.13 42 1 -0.09 0.07 -0.19 0.08 -0.18 0.15 0.02 0.02 -0.13 43 1 0.01 0.10 -0.16 -0.12 -0.25 0.04 0.05 0.03 -0.14 13 14 15 A A A Frequencies -- 159.2752 163.9545 178.7302 Red. masses -- 7.9509 8.7671 9.1024 Frc consts -- 0.1188 0.1389 0.1713 IR Inten -- 10.2594 18.1229 4.5136 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.11 -0.08 -0.02 0.08 -0.00 0.05 -0.11 0.10 2 9 -0.03 -0.09 0.17 -0.17 0.14 -0.05 -0.13 -0.02 0.06 3 9 -0.16 0.06 0.20 -0.12 -0.16 0.14 -0.11 0.23 -0.08 4 8 -0.18 0.01 0.08 0.18 -0.08 -0.06 -0.05 0.02 -0.17 5 1 -0.20 0.14 0.10 0.21 -0.18 -0.16 -0.07 0.10 0.01 6 7 0.09 0.04 -0.09 -0.10 -0.01 0.01 -0.05 0.01 -0.06 7 7 -0.08 -0.05 0.09 0.09 0.01 -0.02 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 0.08 -0.04 0.02 0.10 -0.01 -0.00 -0.08 0.00 10 7 -0.06 0.08 -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 0.08 -0.08 -0.10 0.01 0.02 0.03 0.09 -0.05 -0.05 13 6 0.01 -0.20 0.02 0.06 0.06 -0.00 0.09 -0.10 0.01 14 6 -0.00 -0.01 0.03 0.05 -0.06 -0.06 0.05 0.00 -0.07 15 6 0.04 0.02 0.05 0.04 -0.12 -0.11 0.15 0.10 -0.14 16 6 0.07 -0.01 0.06 0.03 -0.07 -0.15 0.19 0.09 -0.16 17 6 0.06 -0.04 0.06 -0.01 0.02 -0.08 0.01 0.03 -0.08 18 6 0.12 -0.04 -0.02 0.06 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 0.03 0.07 -0.01 -0.11 -0.02 0.03 0.12 -0.11 21 6 0.03 0.09 0.00 -0.02 -0.02 -0.07 0.07 -0.08 -0.01 22 6 -0.04 0.11 -0.03 -0.00 0.07 -0.02 0.07 -0.09 0.02 23 6 0.01 0.06 -0.09 0.00 0.10 -0.01 -0.12 -0.05 0.06 24 6 -0.07 0.04 -0.07 0.03 0.10 -0.00 -0.11 -0.04 0.02 25 6 -0.04 -0.00 -0.06 0.02 0.03 0.04 -0.11 -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 -0.07 -0.05 -0.02 -0.15 0.03 0.05 0.03 0.10 28 6 0.09 -0.07 -0.02 -0.05 -0.17 0.12 0.08 0.04 0.12 29 6 0.06 -0.04 0.00 -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 0.04 -0.04 -0.05 -0.03 -0.06 0.08 0.02 0.04 0.11 32 1 -0.04 0.15 0.08 -0.10 -0.04 -0.04 -0.18 0.06 0.00 33 1 0.14 -0.14 -0.19 0.01 0.03 0.06 0.16 -0.08 -0.09 34 1 0.08 -0.01 0.09 -0.01 -0.07 -0.20 0.26 0.09 -0.16 35 1 0.16 -0.06 -0.07 0.07 0.06 -0.02 -0.17 0.01 -0.03 36 1 0.08 0.09 -0.04 -0.06 -0.01 -0.15 0.05 -0.08 0.03 37 1 0.06 0.04 -0.10 -0.01 0.10 -0.01 -0.19 -0.04 0.06 38 1 -0.00 -0.04 -0.13 0.04 -0.03 -0.07 -0.09 0.00 0.08 39 1 0.11 -0.09 -0.07 -0.01 -0.22 -0.03 0.09 0.03 0.10 40 1 0.08 -0.04 0.05 -0.07 -0.12 0.24 0.07 0.02 0.09 41 1 -0.03 0.01 -0.01 -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 0.05 43 1 -0.07 -0.32 -0.03 0.08 0.12 0.04 0.01 -0.15 0.02 16 17 18 A A A Frequencies -- 190.1882 227.5429 246.9318 Red. masses -- 7.6238 7.4478 7.0671 Frc consts -- 0.1625 0.2272 0.2539 IR Inten -- 5.7432 10.3267 3.8062 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.04 -0.01 0.00 -0.09 0.13 -0.00 -0.07 0.12 2 9 0.00 -0.08 0.12 0.13 -0.06 -0.01 -0.09 -0.01 0.09 3 9 -0.02 0.12 0.03 0.01 0.12 -0.05 0.06 -0.03 0.02 4 8 0.01 0.01 -0.06 0.01 -0.05 -0.15 -0.13 0.03 0.15 5 1 0.01 0.04 -0.08 -0.00 -0.08 0.06 -0.14 0.12 0.09 6 7 0.01 -0.01 -0.06 -0.04 0.00 0.03 0.06 -0.02 0.07 7 7 0.01 -0.02 -0.05 0.03 -0.01 0.05 -0.10 0.06 -0.08 8 7 0.01 -0.02 -0.05 0.04 -0.01 0.04 -0.19 0.12 -0.04 9 7 -0.15 -0.02 -0.06 0.03 0.03 -0.10 0.04 0.00 -0.02 10 7 0.16 0.03 0.07 0.04 0.11 -0.12 0.02 0.02 -0.11 11 6 0.00 -0.01 -0.05 -0.02 0.00 0.04 0.06 -0.03 -0.02 12 6 0.02 -0.02 -0.06 0.00 -0.01 0.03 -0.10 0.08 0.06 13 6 0.04 -0.02 -0.03 -0.02 -0.01 0.02 -0.07 0.07 -0.01 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 -0.01 -0.09 0.07 0.10 0.13 -0.01 -0.09 16 6 0.12 0.04 0.00 -0.18 0.07 0.18 0.28 -0.03 -0.18 17 6 0.06 -0.01 0.02 -0.05 0.02 0.07 0.09 -0.02 -0.04 18 6 0.01 -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 -0.01 0.02 20 6 0.05 0.07 0.01 -0.04 0.07 0.04 0.10 -0.01 -0.03 21 6 -0.11 -0.03 -0.04 0.03 -0.12 -0.04 -0.06 -0.01 0.02 22 6 -0.24 -0.04 -0.07 0.03 -0.10 -0.03 0.03 -0.06 0.01 23 6 0.26 0.01 0.09 -0.06 0.09 0.09 -0.07 0.03 0.08 24 6 0.16 0.01 0.04 -0.01 0.13 -0.05 -0.01 0.05 -0.00 25 6 0.19 0.02 0.06 0.02 0.15 -0.08 -0.01 0.08 -0.05 26 6 0.09 0.02 0.05 0.06 0.04 -0.17 0.02 0.01 -0.11 27 6 -0.13 -0.01 0.00 0.03 -0.13 -0.13 0.02 -0.07 -0.09 28 6 -0.21 -0.02 -0.01 -0.01 -0.15 -0.03 0.02 -0.08 -0.06 29 6 -0.11 -0.02 -0.01 -0.02 -0.03 0.07 0.01 -0.01 -0.00 30 6 0.10 0.01 0.04 0.01 0.13 0.02 -0.00 0.07 -0.03 31 6 -0.11 -0.00 0.01 0.00 -0.15 -0.04 0.03 -0.09 -0.07 32 1 -0.00 0.00 -0.05 -0.04 0.01 0.04 0.17 -0.10 -0.04 33 1 0.03 -0.03 -0.07 0.00 -0.01 0.03 -0.16 0.12 0.12 34 1 0.16 0.04 0.00 -0.22 0.07 0.23 0.37 -0.03 -0.21 35 1 -0.05 -0.03 0.05 0.09 0.00 -0.10 -0.15 -0.01 0.17 36 1 -0.10 -0.04 -0.02 0.05 -0.12 -0.02 -0.14 -0.01 0.07 37 1 0.51 0.02 0.17 -0.12 0.14 0.15 -0.14 0.06 0.11 38 1 0.13 0.03 0.08 0.11 0.07 -0.28 0.05 0.03 -0.17 39 1 -0.20 -0.02 -0.01 0.05 -0.21 -0.20 0.04 -0.10 -0.12 40 1 -0.17 -0.02 -0.03 -0.04 -0.06 0.21 -0.00 -0.02 0.08 41 1 0.16 0.02 0.05 0.00 0.22 0.09 -0.01 0.10 -0.00 42 1 0.06 -0.02 -0.03 -0.06 -0.00 0.03 -0.12 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 -- 276.8618 285.4834 293.3313 Red. masses -- 10.0231 5.8545 7.0291 Frc consts -- 0.4527 0.2811 0.3563 IR Inten -- 4.3471 5.8139 2.9671 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.14 -0.13 -0.03 0.02 -0.06 0.07 0.04 2 9 -0.09 0.19 -0.16 -0.00 0.01 -0.03 -0.02 0.04 0.01 3 9 -0.10 0.06 -0.11 -0.01 -0.03 0.00 -0.02 0.15 -0.06 4 8 0.13 0.07 0.43 -0.10 0.04 0.08 0.31 -0.12 -0.09 5 1 0.15 0.04 0.22 -0.12 0.14 -0.02 0.37 -0.39 -0.14 6 7 0.00 0.02 -0.11 -0.04 -0.01 -0.00 0.08 0.03 -0.01 7 7 0.04 -0.06 0.05 0.08 0.02 -0.05 -0.16 -0.06 0.12 8 7 0.10 -0.12 -0.01 0.12 0.05 -0.01 -0.22 -0.11 0.02 9 7 -0.14 -0.02 0.02 0.06 0.01 0.00 0.08 0.05 0.08 10 7 0.09 -0.04 -0.10 -0.12 -0.02 -0.06 -0.05 -0.05 -0.08 11 6 -0.03 0.03 -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 0.02 -0.12 -0.08 -0.05 13 6 0.12 -0.04 0.00 0.04 0.01 -0.02 -0.04 -0.01 0.03 14 6 0.10 0.09 0.11 0.01 0.02 0.00 0.01 -0.07 0.03 15 6 -0.02 -0.02 -0.00 -0.02 -0.00 0.00 0.04 -0.00 0.01 16 6 -0.08 -0.02 -0.01 -0.04 -0.01 0.01 0.06 0.02 -0.03 17 6 -0.05 0.02 -0.05 -0.02 -0.00 0.00 0.03 0.02 -0.02 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 -0.01 20 6 -0.06 -0.02 -0.06 -0.02 -0.01 -0.01 0.02 0.02 -0.00 21 6 0.08 0.08 0.11 0.08 -0.00 0.02 -0.09 -0.04 -0.01 22 6 -0.05 -0.00 0.04 -0.03 -0.02 -0.01 -0.01 0.05 0.06 23 6 -0.05 -0.01 0.11 0.30 0.03 0.11 0.08 0.03 0.06 24 6 -0.06 -0.01 0.04 0.13 0.03 0.03 0.08 0.02 0.05 25 6 0.05 -0.00 0.02 -0.10 0.01 -0.03 -0.04 -0.03 0.01 26 6 0.09 -0.03 -0.01 -0.18 -0.02 -0.07 -0.09 -0.05 -0.02 27 6 0.01 -0.04 -0.05 0.01 -0.02 -0.02 0.00 -0.02 -0.01 28 6 -0.06 -0.05 -0.11 0.20 0.01 0.03 0.12 0.01 -0.04 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 -0.04 -0.09 -0.04 -0.05 31 6 -0.04 -0.05 -0.13 0.18 -0.00 0.02 0.11 0.00 -0.05 32 1 -0.10 0.11 0.02 -0.08 -0.04 -0.07 0.14 0.11 0.15 33 1 0.15 -0.13 -0.18 0.08 0.05 0.05 -0.15 -0.12 -0.14 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 -0.01 -0.03 -0.03 0.02 0.02 36 1 0.05 0.08 0.19 0.21 -0.01 0.09 -0.13 -0.02 -0.11 37 1 -0.03 0.01 0.14 0.51 0.04 0.18 0.11 0.03 0.05 38 1 0.14 -0.02 -0.02 -0.31 -0.04 -0.10 -0.16 -0.06 -0.03 39 1 -0.01 -0.01 -0.03 0.01 -0.03 -0.03 -0.02 0.01 0.01 40 1 0.01 -0.01 -0.04 -0.01 -0.01 0.03 0.00 -0.01 -0.05 41 1 0.14 -0.02 -0.05 -0.29 -0.01 -0.06 -0.13 -0.08 -0.09 42 1 0.21 -0.04 -0.08 0.02 0.01 0.03 -0.05 0.02 -0.11 43 1 0.08 -0.04 0.03 0.03 -0.00 -0.02 0.02 0.06 0.05 22 23 24 A A A Frequencies -- 311.3582 345.2903 361.7630 Red. masses -- 10.2039 7.0255 5.0257 Frc consts -- 0.5828 0.4935 0.3875 IR Inten -- 11.3016 27.0803 26.7240 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.18 0.19 0.01 0.04 -0.06 -0.03 -0.01 0.01 2 9 0.00 -0.05 0.02 -0.07 0.15 -0.08 -0.04 -0.01 -0.01 3 9 0.02 -0.02 0.03 -0.05 0.26 -0.10 0.01 -0.16 -0.00 4 8 -0.12 -0.05 -0.27 -0.09 -0.21 0.04 0.03 0.12 -0.19 5 1 -0.16 0.01 0.15 -0.11 -0.12 0.05 0.01 0.16 -0.09 6 7 -0.07 -0.03 -0.01 -0.01 -0.02 0.11 0.04 0.01 0.05 7 7 0.12 0.04 -0.10 -0.01 0.08 -0.07 -0.09 -0.01 0.07 8 7 0.16 0.08 -0.03 -0.04 0.14 -0.01 -0.12 -0.02 0.02 9 7 -0.09 0.10 0.17 -0.08 0.02 -0.03 -0.12 -0.01 -0.01 10 7 0.07 -0.12 -0.17 0.01 0.01 0.03 0.03 0.00 -0.01 11 6 -0.03 -0.03 -0.08 0.02 -0.03 -0.01 0.03 0.01 0.07 12 6 0.08 0.06 0.02 -0.05 0.10 0.11 -0.09 -0.02 0.03 13 6 -0.00 -0.01 -0.02 -0.01 -0.08 0.01 0.05 0.00 0.02 14 6 -0.04 -0.07 -0.02 0.03 -0.21 0.04 0.08 0.08 0.02 15 6 -0.00 0.00 0.00 0.04 -0.07 0.06 -0.02 0.02 -0.00 16 6 0.01 0.01 -0.02 0.01 -0.05 0.02 0.03 0.00 -0.04 17 6 0.00 -0.00 -0.01 0.02 -0.05 -0.00 0.01 -0.00 -0.04 18 6 -0.01 -0.00 0.00 0.04 -0.06 0.01 0.00 0.00 -0.06 19 6 0.01 -0.03 0.01 0.01 -0.13 0.03 -0.06 0.03 -0.02 20 6 0.02 -0.01 0.02 0.04 -0.05 0.06 -0.08 -0.00 -0.01 21 6 -0.02 -0.03 0.04 0.23 -0.09 0.03 0.32 0.01 0.12 22 6 -0.06 0.13 0.15 -0.01 0.02 0.00 -0.00 0.00 0.02 23 6 -0.10 0.05 0.14 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 -0.07 -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 0.01 0.01 0.03 0.01 -0.00 27 6 0.00 -0.04 0.02 0.01 0.01 0.01 0.03 -0.00 -0.00 28 6 0.01 -0.01 -0.17 -0.03 0.01 0.01 -0.03 -0.01 -0.02 29 6 0.04 -0.02 -0.16 0.01 -0.00 0.00 0.01 0.01 0.00 30 6 0.06 -0.12 -0.08 0.03 -0.00 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 -0.13 0.07 -0.13 -0.05 0.10 0.03 0.09 33 1 0.10 0.09 0.08 -0.09 0.16 0.21 -0.12 -0.02 0.01 34 1 0.02 0.01 -0.02 0.01 -0.05 0.04 0.06 0.00 -0.08 35 1 -0.02 0.03 0.03 0.06 -0.05 0.01 0.04 -0.02 -0.11 36 1 0.01 -0.01 -0.09 0.54 -0.08 -0.04 0.65 0.00 0.24 37 1 -0.13 0.04 0.11 0.16 0.00 -0.03 0.24 -0.01 0.07 38 1 0.04 -0.15 0.12 0.03 0.01 0.02 0.04 0.02 -0.01 39 1 -0.04 0.08 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 0.07 0.03 0.02 42 1 -0.07 -0.01 0.08 -0.12 -0.08 0.19 0.16 -0.03 0.01 43 1 0.00 -0.02 -0.04 0.10 -0.12 -0.12 0.01 -0.07 -0.02 25 26 27 A A A Frequencies -- 380.2224 397.3254 404.3922 Red. masses -- 7.8712 4.1901 2.9001 Frc consts -- 0.6704 0.3897 0.2794 IR Inten -- 9.0519 86.4965 0.2678 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 0.10 -0.08 0.00 -0.01 0.01 3 9 -0.05 0.05 0.21 0.07 0.08 0.00 0.00 0.00 0.00 4 8 0.00 0.05 -0.04 -0.07 0.09 -0.12 -0.01 -0.01 0.01 5 1 -0.01 0.07 0.06 -0.11 0.14 0.22 -0.00 -0.01 -0.01 6 7 0.02 0.01 0.01 -0.01 0.02 -0.06 -0.00 0.00 -0.01 7 7 -0.05 -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 -0.09 0.02 0.01 -0.01 0.00 9 7 -0.02 -0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 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 0.04 -0.06 -0.05 0.01 -0.01 -0.01 13 6 0.02 0.01 0.01 -0.06 0.16 -0.04 -0.02 0.02 -0.01 14 6 0.03 0.04 0.00 -0.02 0.06 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 -0.09 0.01 0.04 0.06 -0.11 0.02 0.00 0.01 -0.01 17 6 -0.25 -0.06 0.07 0.05 -0.15 -0.01 -0.00 0.01 -0.00 18 6 -0.27 -0.06 0.20 0.08 -0.16 0.07 -0.00 0.01 0.00 19 6 0.29 -0.10 -0.21 0.01 -0.12 0.06 0.01 0.00 0.00 20 6 0.29 0.01 -0.14 0.01 -0.00 0.12 0.00 -0.00 -0.00 21 6 0.06 0.01 0.02 -0.03 0.03 0.02 0.00 -0.01 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 0.01 -0.02 0.01 -0.01 0.00 -0.00 25 6 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 26 6 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.19 -0.03 -0.04 27 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.20 0.03 0.04 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 0.01 0.01 -0.20 -0.03 -0.04 30 6 0.01 -0.00 0.00 -0.01 0.02 -0.00 0.20 0.03 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 -0.06 0.09 0.05 -0.01 0.01 0.00 33 1 -0.04 -0.01 -0.01 0.06 -0.11 -0.13 0.01 -0.01 -0.01 34 1 -0.05 0.00 0.10 0.16 -0.11 0.09 0.00 0.01 -0.01 35 1 -0.46 0.03 0.43 0.07 -0.17 0.07 -0.01 0.01 0.01 36 1 0.09 0.01 0.04 -0.05 0.03 0.05 0.01 -0.00 -0.00 37 1 0.04 0.00 0.02 -0.01 -0.02 -0.01 0.04 -0.00 0.00 38 1 0.00 -0.00 0.00 0.01 0.02 -0.03 -0.45 -0.08 -0.09 39 1 0.01 0.00 0.00 -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 -0.43 -0.07 -0.09 41 1 0.01 -0.00 0.00 -0.03 0.03 0.00 0.43 0.07 0.09 42 1 0.04 0.01 -0.02 -0.26 0.27 -0.35 -0.07 0.05 -0.06 43 1 0.02 0.01 -0.00 0.07 0.47 0.18 0.01 0.09 0.03 28 29 30 A A A Frequencies -- 409.4169 431.1389 442.3578 Red. masses -- 2.5943 9.3616 6.0449 Frc consts -- 0.2562 1.0253 0.6969 IR Inten -- 1.9748 423.9408 1.7634 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.06 -0.08 2 9 0.03 -0.08 0.05 0.18 0.26 0.16 0.02 0.02 0.02 3 9 0.01 -0.01 0.00 -0.24 -0.09 -0.19 -0.03 -0.00 -0.03 4 8 -0.04 -0.10 0.08 -0.09 0.01 -0.08 0.03 -0.03 -0.05 5 1 -0.02 -0.10 -0.10 -0.12 0.13 -0.07 0.06 -0.09 -0.22 6 7 -0.01 0.02 -0.03 0.01 0.01 -0.01 -0.02 -0.01 -0.03 7 7 0.02 -0.03 0.05 -0.02 -0.01 0.02 0.05 0.00 -0.05 8 7 0.03 -0.05 0.02 -0.01 -0.02 0.01 0.04 0.01 -0.01 9 7 -0.03 0.01 -0.00 -0.00 0.02 -0.01 0.02 -0.13 0.20 10 7 0.01 0.00 0.00 -0.00 -0.01 0.00 0.06 0.03 -0.06 11 6 -0.02 0.03 0.02 -0.00 0.01 0.01 -0.01 -0.01 -0.05 12 6 0.03 -0.04 -0.02 -0.01 -0.02 -0.01 0.04 0.01 -0.02 13 6 -0.10 0.13 -0.05 0.00 0.07 -0.01 -0.02 -0.04 0.02 14 6 -0.04 -0.08 -0.00 0.02 -0.01 -0.02 -0.05 -0.00 0.06 15 6 -0.02 -0.01 -0.01 0.06 -0.10 -0.00 -0.03 -0.02 0.05 16 6 0.02 0.06 -0.06 0.07 -0.20 0.13 0.04 -0.00 -0.02 17 6 -0.02 0.08 -0.03 0.13 0.01 0.30 0.01 0.02 0.02 18 6 -0.05 0.08 -0.01 -0.02 -0.03 0.14 -0.04 0.01 0.02 19 6 0.03 0.02 -0.01 0.08 0.18 -0.15 0.05 -0.01 -0.05 20 6 0.02 -0.01 -0.02 -0.05 -0.12 -0.26 -0.01 -0.02 -0.02 21 6 0.10 -0.04 0.02 0.00 -0.01 -0.02 -0.10 0.01 0.11 22 6 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.02 0.01 0.14 23 6 0.03 0.00 -0.01 -0.01 0.02 -0.01 0.10 -0.18 0.01 24 6 -0.03 0.00 -0.01 0.00 0.04 -0.01 -0.05 -0.17 0.11 25 6 -0.03 -0.01 -0.00 0.01 -0.02 0.02 -0.15 0.13 -0.03 26 6 0.04 0.00 0.01 -0.00 -0.02 0.02 0.01 0.12 -0.08 27 6 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.09 0.01 -0.05 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 -0.00 -0.01 -0.01 0.05 0.10 0.07 30 6 -0.01 -0.01 -0.00 0.00 -0.03 0.00 -0.02 0.19 0.01 31 6 -0.03 -0.00 -0.01 0.01 0.02 -0.01 -0.10 -0.16 -0.03 32 1 -0.06 0.07 0.04 0.00 0.03 0.02 -0.04 -0.03 -0.06 33 1 0.05 -0.07 -0.07 -0.01 -0.03 -0.04 0.07 0.01 -0.01 34 1 -0.00 0.06 -0.12 0.05 -0.19 0.00 0.07 -0.00 -0.08 35 1 -0.05 0.13 0.03 -0.17 -0.31 0.08 -0.09 0.00 0.05 36 1 0.26 -0.04 0.01 -0.01 -0.01 -0.04 -0.17 0.01 0.07 37 1 0.09 0.00 0.01 -0.02 0.04 0.01 0.18 -0.29 -0.12 38 1 0.09 0.01 0.02 -0.01 -0.03 0.04 0.12 0.16 -0.19 39 1 -0.01 0.00 0.00 -0.03 0.01 0.02 0.21 -0.02 -0.07 40 1 0.10 0.02 0.01 -0.01 -0.01 -0.03 0.14 0.10 0.22 41 1 -0.02 -0.01 -0.01 -0.01 -0.04 -0.01 0.05 0.25 0.06 42 1 -0.43 0.28 -0.35 -0.17 0.15 -0.17 0.06 -0.08 0.11 43 1 0.11 0.52 0.17 0.12 0.26 0.07 -0.07 -0.13 -0.03 31 32 33 A A A Frequencies -- 462.8923 487.7197 516.9830 Red. masses -- 5.4921 4.9560 1.3403 Frc consts -- 0.6933 0.6946 0.2111 IR Inten -- 5.6938 17.2120 103.8693 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.03 -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 -0.04 0.01 0.03 -0.01 -0.02 -0.00 4 8 -0.00 -0.03 -0.02 -0.06 0.01 -0.02 0.02 -0.01 -0.01 5 1 -0.01 -0.03 0.05 -0.11 0.14 0.25 -0.04 -0.08 0.96 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 -0.06 0.05 -0.02 -0.06 0.05 0.00 -0.02 -0.01 10 7 -0.11 -0.01 -0.05 -0.01 0.00 -0.02 -0.01 0.02 0.05 11 6 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.01 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 0.05 0.07 -0.02 -0.00 0.00 -0.01 0.01 15 6 -0.04 -0.00 0.05 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 -0.00 0.03 -0.01 0.04 0.02 -0.03 18 6 -0.05 0.03 -0.01 0.09 0.02 -0.09 -0.04 0.02 -0.01 19 6 0.04 -0.02 -0.05 -0.22 -0.03 0.19 0.01 -0.02 -0.03 20 6 -0.03 -0.01 0.00 0.19 -0.07 -0.13 -0.01 0.00 -0.01 21 6 0.06 -0.01 0.09 -0.01 0.01 -0.01 0.01 0.02 -0.01 22 6 -0.11 -0.01 0.03 -0.01 0.01 0.02 0.01 0.01 -0.01 23 6 -0.13 -0.08 -0.04 -0.01 -0.07 0.01 0.01 -0.03 0.01 24 6 0.06 -0.07 0.06 -0.00 -0.06 0.04 0.02 -0.03 -0.02 25 6 0.28 0.11 0.06 0.01 0.04 0.01 0.00 -0.01 -0.05 26 6 0.02 0.05 -0.03 0.00 0.03 -0.01 0.00 0.01 -0.04 27 6 -0.17 -0.03 -0.06 -0.01 -0.00 -0.01 0.01 0.01 -0.03 28 6 0.10 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.02 29 6 -0.18 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 -0.02 30 6 0.01 0.08 0.01 -0.00 0.05 0.00 0.00 -0.02 -0.03 31 6 0.29 -0.02 0.06 0.03 -0.04 0.00 -0.02 0.00 0.04 32 1 -0.01 -0.00 -0.01 0.03 0.02 0.02 0.00 -0.00 0.00 33 1 0.02 0.00 -0.00 -0.06 -0.01 -0.02 0.00 0.01 0.01 34 1 0.07 0.03 -0.09 -0.48 0.01 0.25 -0.04 0.01 0.10 35 1 -0.10 0.06 0.05 0.20 0.04 -0.17 -0.12 0.03 0.06 36 1 0.17 -0.01 0.09 -0.06 0.01 -0.04 -0.02 0.02 -0.04 37 1 -0.21 -0.13 -0.13 -0.00 -0.11 -0.04 0.02 -0.03 0.00 38 1 -0.13 0.03 -0.11 -0.00 0.03 -0.04 0.00 0.01 -0.03 39 1 -0.41 -0.08 -0.12 -0.03 -0.01 -0.02 0.03 -0.02 -0.05 40 1 -0.45 -0.04 -0.01 -0.05 0.02 0.04 0.03 -0.01 -0.04 41 1 -0.17 0.07 -0.02 -0.02 0.05 0.01 0.00 -0.00 -0.02 42 1 -0.04 0.01 -0.01 -0.10 0.14 -0.16 -0.02 -0.01 0.00 43 1 0.03 0.03 0.00 0.21 0.24 0.05 -0.00 -0.01 -0.00 34 35 36 A A A Frequencies -- 535.3023 537.2928 557.5578 Red. masses -- 6.7043 4.4255 5.9002 Frc consts -- 1.1319 0.7527 1.0807 IR Inten -- 720.5629 239.7730 6.2230 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.13 0.06 0.02 -0.12 -0.10 -0.06 -0.06 0.01 2 9 -0.05 0.02 -0.07 -0.02 0.01 -0.01 0.01 -0.00 0.04 3 9 0.08 -0.04 0.10 0.02 -0.02 0.04 -0.02 0.05 -0.00 4 8 0.04 -0.09 0.09 0.05 -0.05 0.00 0.07 0.02 -0.03 5 1 0.09 -0.24 -0.20 0.03 -0.21 0.70 0.13 -0.21 -0.24 6 7 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.03 -0.01 -0.02 7 7 0.02 0.01 0.00 0.03 0.00 -0.01 0.06 -0.00 -0.01 8 7 0.01 0.00 0.00 0.01 0.01 -0.00 0.01 0.01 0.00 9 7 0.01 -0.09 0.00 -0.02 0.07 0.02 -0.13 0.04 -0.00 10 7 -0.03 0.03 0.05 0.05 -0.07 -0.15 -0.10 0.01 0.05 11 6 -0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 12 6 0.02 0.00 0.01 0.02 0.01 0.00 0.05 0.01 -0.01 13 6 -0.10 -0.02 -0.03 -0.08 -0.03 -0.01 -0.17 -0.04 -0.01 14 6 -0.08 -0.03 -0.09 -0.06 -0.01 -0.00 -0.16 0.06 -0.02 15 6 0.00 0.17 -0.11 -0.01 0.06 -0.04 -0.03 -0.04 -0.03 16 6 0.03 -0.08 0.08 0.01 -0.02 0.02 -0.03 -0.04 -0.01 17 6 0.03 -0.16 0.03 0.06 -0.04 -0.02 0.07 0.00 -0.02 18 6 0.06 -0.16 0.06 -0.00 -0.04 0.02 0.03 -0.00 0.05 19 6 -0.12 0.33 -0.05 -0.06 0.10 -0.01 -0.02 -0.01 0.08 20 6 -0.01 0.23 -0.11 0.03 0.07 -0.07 0.12 -0.05 -0.06 21 6 0.06 -0.11 -0.05 0.02 0.01 0.02 0.02 0.13 0.06 22 6 -0.03 -0.05 -0.02 0.01 0.03 0.02 0.29 0.08 0.10 23 6 -0.01 -0.08 0.02 0.02 0.08 -0.06 0.09 0.00 0.02 24 6 -0.02 -0.07 -0.01 -0.02 0.08 0.05 -0.13 0.00 -0.05 25 6 0.03 -0.01 -0.05 -0.03 0.04 0.14 -0.01 -0.03 -0.05 26 6 0.02 0.02 -0.05 -0.02 -0.02 0.13 0.10 0.01 -0.04 27 6 -0.01 0.01 -0.05 -0.02 -0.03 0.12 -0.07 -0.00 -0.07 28 6 -0.01 0.01 0.02 0.02 -0.02 -0.05 -0.11 -0.01 -0.01 29 6 -0.00 -0.02 -0.03 -0.03 0.09 0.07 -0.06 -0.05 -0.05 30 6 0.02 -0.01 -0.04 -0.04 0.07 0.10 0.10 -0.02 -0.02 31 6 0.01 -0.01 0.07 0.03 -0.02 -0.15 0.21 0.07 0.10 32 1 -0.01 -0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.01 -0.03 33 1 0.03 0.01 0.02 0.04 0.01 0.01 0.11 0.00 0.00 34 1 0.14 -0.08 0.27 -0.04 -0.02 0.21 -0.16 -0.04 0.03 35 1 0.04 -0.40 -0.10 -0.07 -0.12 0.02 -0.02 0.01 0.10 36 1 0.29 -0.11 0.01 0.09 0.02 -0.00 -0.11 0.14 0.01 37 1 0.07 -0.14 -0.04 0.05 0.10 -0.01 0.20 0.04 0.10 38 1 0.01 0.01 -0.04 -0.03 -0.01 0.08 0.25 0.03 0.02 39 1 -0.01 -0.03 -0.08 -0.05 0.06 0.19 0.02 -0.02 -0.08 40 1 -0.01 -0.02 -0.06 -0.05 0.07 0.18 0.04 -0.02 -0.08 41 1 0.01 0.00 -0.03 -0.03 0.04 0.07 0.24 0.01 0.02 42 1 -0.12 -0.03 0.01 -0.08 -0.04 0.04 -0.02 -0.11 0.14 43 1 -0.13 -0.03 -0.01 -0.11 -0.05 -0.00 -0.35 -0.19 -0.02 37 38 39 A A A Frequencies -- 565.4314 570.6263 582.1085 Red. masses -- 4.4179 6.7033 3.6369 Frc consts -- 0.8322 1.2860 0.7261 IR Inten -- 14.1075 18.4686 92.0952 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.07 -0.02 0.01 0.03 0.00 0.02 0.02 -0.00 2 9 0.02 -0.01 -0.03 -0.01 0.01 0.02 -0.03 0.01 0.01 3 9 0.03 -0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.02 0.01 4 8 -0.04 -0.01 0.03 0.01 0.02 -0.01 -0.02 0.01 0.01 5 1 -0.09 0.12 0.36 0.03 -0.03 -0.14 -0.02 0.07 -0.13 6 7 0.02 0.01 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 7 7 -0.05 0.00 0.01 0.02 -0.00 -0.00 -0.01 -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 -0.04 -0.07 -0.05 0.03 -0.04 0.00 0.11 0.00 -0.00 10 7 -0.04 -0.06 -0.06 0.02 -0.13 0.06 -0.07 -0.01 -0.03 11 6 0.01 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 12 6 -0.04 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 13 6 0.10 0.02 -0.01 -0.03 -0.00 0.00 0.05 0.01 0.00 14 6 0.09 -0.03 -0.05 -0.03 0.01 0.02 0.05 -0.01 0.02 15 6 0.04 0.01 -0.02 -0.03 -0.00 0.02 -0.03 0.01 0.06 16 6 0.04 0.00 -0.02 -0.03 0.01 0.02 -0.04 0.03 0.04 17 6 -0.16 0.00 0.10 0.10 0.00 -0.07 0.15 -0.01 -0.12 18 6 0.01 0.00 -0.03 -0.02 0.00 0.01 -0.05 -0.00 0.01 19 6 0.04 0.02 -0.05 -0.02 -0.02 0.01 -0.00 -0.02 -0.03 20 6 -0.13 0.03 0.10 0.06 -0.02 -0.04 0.02 0.00 -0.02 21 6 -0.04 -0.07 -0.10 0.01 -0.00 0.03 -0.01 -0.05 -0.02 22 6 0.21 -0.05 0.01 -0.07 -0.03 -0.01 -0.16 -0.04 -0.05 23 6 0.06 -0.02 0.03 -0.01 -0.03 0.01 -0.01 0.02 0.00 24 6 -0.07 -0.03 0.00 0.02 -0.02 0.01 0.02 0.01 0.00 25 6 -0.07 0.03 0.03 -0.00 0.12 -0.05 -0.15 -0.04 -0.02 26 6 0.04 0.03 0.07 -0.02 0.11 -0.03 0.03 -0.01 0.03 27 6 -0.05 -0.05 0.07 0.01 -0.20 0.11 -0.01 0.02 0.00 28 6 -0.09 -0.05 -0.02 0.03 -0.15 0.07 -0.19 -0.02 -0.05 29 6 -0.05 -0.02 0.03 0.03 -0.23 0.05 -0.02 0.03 0.00 30 6 0.04 0.06 0.04 -0.01 0.09 -0.07 0.04 -0.00 0.03 31 6 0.17 0.10 -0.05 -0.06 0.48 -0.19 0.21 -0.01 0.05 32 1 0.04 0.01 0.03 -0.01 -0.00 -0.01 0.01 0.00 0.01 33 1 -0.09 0.00 0.01 0.03 -0.00 -0.00 -0.03 -0.00 -0.00 34 1 0.27 -0.00 -0.12 -0.16 0.01 0.08 -0.19 0.03 0.12 35 1 0.23 0.01 -0.21 -0.17 0.00 0.14 -0.30 -0.01 0.22 36 1 -0.36 -0.06 -0.17 0.11 -0.01 0.09 0.13 -0.06 0.04 37 1 0.11 -0.07 -0.02 -0.02 -0.05 -0.03 -0.06 0.02 -0.00 38 1 0.21 0.07 0.04 -0.00 0.13 -0.22 0.37 0.05 0.11 39 1 0.06 -0.02 0.10 0.05 -0.34 -0.00 0.31 0.10 0.09 40 1 0.06 -0.01 0.13 -0.01 -0.26 0.21 0.30 0.08 0.06 41 1 0.19 0.10 0.08 -0.07 0.23 0.04 0.38 0.03 0.08 42 1 0.01 0.06 -0.08 0.01 -0.02 0.03 0.03 0.02 -0.03 43 1 0.18 0.10 0.00 -0.06 -0.04 -0.00 0.09 0.04 0.00 40 41 42 A A A Frequencies -- 586.0878 596.8091 625.2954 Red. masses -- 5.2396 4.5958 6.9995 Frc consts -- 1.0604 0.9644 1.6125 IR Inten -- 85.2683 103.6548 849.1850 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.10 0.03 -0.02 -0.01 -0.04 -0.00 -0.10 -0.00 2 9 -0.02 -0.03 0.05 -0.04 0.06 -0.01 -0.09 -0.16 -0.09 3 9 -0.04 0.04 -0.03 0.03 -0.08 0.06 -0.03 0.04 -0.06 4 8 -0.00 0.07 0.04 -0.06 -0.06 -0.00 -0.06 -0.07 -0.03 5 1 0.02 0.07 -0.16 -0.07 0.11 -0.31 -0.11 0.14 0.07 6 7 0.01 0.01 0.03 0.01 -0.00 -0.01 0.05 0.00 0.01 7 7 -0.02 0.01 0.03 -0.01 -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 0.01 9 7 -0.04 -0.15 -0.12 -0.09 0.07 -0.00 -0.05 0.09 0.13 10 7 0.05 -0.01 -0.08 0.01 0.01 0.03 -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 -0.03 -0.01 0.02 -0.01 0.00 -0.01 -0.08 0.00 -0.01 13 6 0.00 -0.01 -0.06 0.10 0.03 0.04 0.19 0.02 0.03 14 6 0.01 0.04 -0.12 0.08 -0.06 0.10 0.12 -0.06 0.01 15 6 -0.11 -0.04 0.02 0.03 0.08 0.13 -0.03 -0.06 -0.02 16 6 -0.10 -0.04 -0.01 0.02 0.11 0.12 -0.10 -0.08 -0.04 17 6 0.21 0.00 -0.16 0.15 -0.02 -0.09 0.06 -0.04 -0.14 18 6 0.00 0.03 0.11 -0.12 -0.05 -0.10 0.09 0.06 0.21 19 6 0.08 -0.00 0.04 -0.09 -0.06 -0.11 0.15 0.34 0.05 20 6 0.03 -0.04 0.01 0.01 0.07 -0.06 -0.10 0.02 0.03 21 6 0.05 -0.02 -0.13 -0.08 -0.10 0.05 -0.04 0.07 0.01 22 6 0.17 -0.08 -0.09 0.20 -0.04 0.13 0.02 0.15 0.10 23 6 0.01 -0.04 0.05 0.03 0.05 -0.01 0.01 -0.03 -0.04 24 6 -0.04 -0.04 -0.00 -0.04 0.04 -0.02 0.01 -0.01 0.03 25 6 0.06 0.02 0.08 0.06 -0.01 -0.00 0.01 0.01 -0.02 26 6 -0.02 -0.00 0.09 0.01 -0.02 -0.03 0.01 0.01 -0.06 27 6 -0.02 0.01 0.07 -0.00 0.00 -0.04 0.01 -0.01 -0.05 28 6 0.09 0.02 -0.00 0.06 0.02 0.01 0.01 -0.01 0.01 29 6 -0.02 0.06 0.04 -0.00 -0.01 -0.02 0.01 -0.03 -0.03 30 6 -0.03 0.02 0.05 0.00 -0.03 -0.01 0.01 0.01 -0.04 31 6 -0.06 -0.11 -0.06 -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 -0.06 0.00 0.03 -0.03 -0.00 -0.03 -0.21 0.01 -0.03 34 1 -0.33 -0.03 0.08 -0.07 0.11 0.21 -0.22 -0.08 0.03 35 1 -0.32 0.07 0.42 -0.34 -0.14 0.03 -0.04 0.08 0.33 36 1 -0.05 -0.03 -0.07 -0.45 -0.09 -0.06 -0.13 0.09 -0.18 37 1 0.07 -0.09 -0.02 0.01 0.08 0.02 -0.03 -0.01 -0.02 38 1 -0.20 -0.03 0.06 -0.10 -0.04 -0.04 0.01 0.01 -0.08 39 1 -0.21 0.05 0.09 -0.12 -0.02 -0.07 0.02 -0.05 -0.08 40 1 -0.18 0.03 0.04 -0.11 -0.02 -0.07 0.00 -0.03 -0.03 41 1 -0.17 -0.03 -0.01 -0.10 -0.05 -0.03 -0.00 0.03 -0.03 42 1 0.09 -0.04 0.00 -0.03 0.08 -0.06 0.04 0.09 -0.10 43 1 -0.11 -0.09 -0.04 0.25 0.16 0.04 0.36 0.17 0.04 43 44 45 A A A Frequencies -- 649.7527 660.2190 672.3614 Red. masses -- 6.2238 6.8382 3.5174 Frc consts -- 1.5481 1.7562 0.9369 IR Inten -- 321.5496 139.6711 30.2480 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.08 0.05 -0.01 -0.04 0.05 -0.00 0.00 0.01 2 9 0.03 0.07 0.04 0.02 0.05 0.03 -0.01 -0.01 -0.02 3 9 0.05 -0.02 0.06 0.04 -0.01 0.04 -0.00 -0.00 -0.00 4 8 -0.02 -0.10 0.00 -0.01 -0.06 0.00 -0.01 -0.02 -0.01 5 1 0.00 -0.08 -0.34 0.01 -0.06 -0.18 -0.02 0.05 -0.09 6 7 0.02 0.01 0.03 0.03 0.00 0.02 -0.10 0.01 0.02 7 7 -0.04 0.01 0.01 -0.05 0.01 0.00 0.09 0.00 0.04 8 7 0.05 -0.00 -0.00 0.07 -0.00 0.00 -0.17 0.00 -0.04 9 7 -0.03 -0.02 0.02 0.03 -0.06 0.04 -0.16 -0.03 -0.04 10 7 0.00 0.02 -0.03 0.01 -0.05 0.00 -0.00 -0.01 -0.00 11 6 0.01 0.01 0.02 0.00 0.00 0.01 0.01 0.01 0.03 12 6 -0.05 0.00 0.02 -0.05 0.00 0.01 0.12 -0.01 0.04 13 6 -0.01 -0.02 -0.06 -0.01 -0.01 -0.03 -0.00 -0.01 -0.06 14 6 0.03 -0.05 -0.08 0.01 -0.02 -0.06 0.04 -0.02 0.01 15 6 0.04 0.03 -0.02 0.04 0.02 -0.03 -0.00 -0.00 0.02 16 6 -0.01 0.04 0.06 -0.01 0.02 0.03 0.00 0.00 0.00 17 6 0.05 -0.01 -0.00 0.04 -0.00 -0.00 -0.00 -0.01 -0.00 18 6 -0.08 -0.05 -0.07 -0.06 -0.03 -0.04 0.01 0.00 0.01 19 6 -0.02 -0.10 -0.10 -0.00 -0.08 -0.07 -0.00 0.03 0.00 20 6 -0.08 0.05 0.05 -0.07 0.03 0.05 0.01 0.00 -0.02 21 6 0.04 0.27 -0.14 0.02 0.18 -0.10 0.04 0.05 -0.01 22 6 0.01 0.24 -0.09 -0.02 0.15 -0.07 0.08 0.02 -0.00 23 6 -0.01 -0.08 0.03 0.01 -0.11 0.03 -0.03 -0.02 -0.00 24 6 0.04 -0.08 0.02 -0.04 -0.08 0.00 0.26 -0.00 0.06 25 6 -0.01 0.05 -0.02 0.01 -0.05 0.02 0.00 -0.00 0.00 26 6 -0.06 0.17 0.11 0.08 -0.20 -0.15 -0.07 -0.03 -0.03 27 6 -0.03 -0.02 0.17 0.04 0.02 -0.24 0.05 0.01 -0.02 28 6 -0.00 -0.04 0.02 0.01 0.05 -0.01 -0.07 -0.01 -0.02 29 6 0.04 -0.11 -0.09 -0.08 0.19 0.19 0.04 0.03 0.04 30 6 0.02 0.06 -0.17 -0.04 -0.04 0.29 -0.07 -0.01 0.02 31 6 0.02 -0.14 0.04 -0.02 0.21 -0.10 0.01 0.03 -0.01 32 1 0.01 -0.00 0.02 -0.00 -0.00 0.01 0.07 -0.00 0.04 33 1 -0.15 0.02 0.03 -0.19 0.02 0.00 0.45 -0.02 0.11 34 1 0.00 0.04 0.05 -0.03 0.02 0.04 0.03 0.00 -0.02 35 1 -0.16 -0.11 -0.04 -0.11 -0.07 -0.02 0.00 -0.00 0.01 36 1 0.13 0.30 -0.33 0.15 0.20 -0.20 -0.18 0.05 -0.09 37 1 -0.12 -0.07 0.03 0.06 -0.15 -0.01 -0.55 -0.04 -0.15 38 1 -0.03 0.18 0.05 0.04 -0.21 -0.10 0.09 -0.00 -0.00 39 1 0.01 -0.05 0.15 -0.01 0.05 -0.23 0.26 0.05 0.03 40 1 0.05 -0.12 -0.03 -0.11 0.18 0.15 0.24 0.07 0.08 41 1 0.03 0.10 -0.13 -0.06 -0.07 0.26 0.06 0.01 0.05 42 1 -0.10 0.01 -0.09 -0.06 0.01 -0.05 -0.01 -0.01 -0.09 43 1 0.04 0.07 -0.01 0.01 0.04 0.01 0.07 0.00 -0.11 46 47 48 A A A Frequencies -- 676.2890 698.2433 701.2181 Red. masses -- 3.7061 3.8257 5.9859 Frc consts -- 0.9987 1.0989 1.7341 IR Inten -- 9.2851 27.8656 78.1648 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 -0.01 -0.01 0.03 2 9 0.01 0.01 0.01 -0.01 -0.00 -0.01 -0.04 -0.03 -0.05 3 9 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 4 8 0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.02 -0.06 -0.02 5 1 0.03 -0.07 0.01 -0.01 0.02 -0.00 -0.05 0.04 0.06 6 7 0.14 -0.02 -0.01 0.24 -0.01 0.05 -0.00 0.01 0.03 7 7 -0.11 0.00 -0.04 0.26 -0.00 0.04 -0.01 0.01 0.02 8 7 0.23 -0.01 0.05 -0.13 0.00 -0.03 -0.00 -0.00 -0.02 9 7 -0.13 -0.01 -0.04 0.01 -0.01 -0.00 0.07 -0.05 -0.03 10 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 11 6 -0.03 -0.00 -0.03 -0.27 0.01 -0.03 0.00 0.01 0.02 12 6 -0.17 0.01 -0.04 -0.08 0.01 0.01 -0.01 -0.01 0.02 13 6 -0.04 0.00 0.04 0.01 -0.01 -0.02 0.09 -0.00 -0.05 14 6 -0.05 0.02 -0.01 0.02 -0.00 0.01 0.07 -0.04 0.03 15 6 -0.06 0.01 0.03 0.02 -0.00 0.00 -0.26 0.02 0.30 16 6 0.02 -0.01 -0.02 -0.00 0.00 0.01 0.10 0.04 -0.02 17 6 -0.02 0.00 0.03 0.00 -0.00 -0.00 -0.10 -0.01 0.06 18 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.09 0.02 -0.06 19 6 -0.03 -0.01 0.02 0.01 0.01 -0.00 -0.12 0.08 0.09 20 6 0.07 -0.01 -0.05 -0.01 0.00 0.01 0.27 -0.04 -0.23 21 6 0.04 -0.02 0.04 -0.00 0.01 -0.01 -0.02 0.13 -0.06 22 6 0.05 -0.04 0.02 -0.00 0.00 -0.01 -0.01 0.06 -0.08 23 6 -0.03 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.03 0.01 24 6 0.20 0.02 0.05 -0.01 -0.00 -0.00 -0.07 -0.03 -0.04 25 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 26 6 -0.06 -0.02 -0.02 0.00 0.00 0.00 0.02 0.01 0.02 27 6 0.04 0.01 0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 28 6 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.03 0.01 0.01 29 6 0.04 0.01 0.01 -0.00 0.00 0.00 -0.02 0.01 0.02 30 6 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.00 0.03 31 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 32 1 -0.14 0.00 -0.04 -0.83 0.03 -0.11 0.01 0.00 0.02 33 1 -0.63 0.03 -0.12 -0.24 0.02 0.00 -0.00 0.00 0.04 34 1 0.07 -0.01 -0.05 -0.01 0.00 0.01 0.57 0.03 -0.27 35 1 0.04 -0.01 -0.04 -0.00 0.00 0.01 0.03 0.03 0.00 36 1 -0.07 -0.03 0.05 -0.02 0.01 -0.02 -0.14 0.14 -0.18 37 1 -0.41 0.00 -0.11 0.02 -0.00 0.00 0.13 -0.04 0.02 38 1 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.02 0.00 0.03 39 1 0.21 0.03 0.04 -0.01 0.00 0.00 -0.09 0.00 0.01 40 1 0.20 0.04 0.04 -0.01 -0.00 0.00 -0.09 -0.00 0.01 41 1 0.05 0.01 0.01 -0.00 0.00 0.00 -0.01 0.01 0.03 42 1 -0.02 -0.01 0.10 0.01 -0.01 -0.05 0.06 0.01 -0.09 43 1 -0.15 -0.02 0.11 0.04 -0.01 -0.05 0.16 0.04 -0.05 49 50 51 A A A Frequencies -- 729.2972 744.8930 775.0312 Red. masses -- 6.9689 3.1619 6.7613 Frc consts -- 2.1838 1.0337 2.3929 IR Inten -- 212.8382 3.7930 27.7223 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 0.04 -0.00 0.00 -0.00 0.00 -0.01 -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 -0.18 -0.16 -0.18 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 -0.07 0.00 -0.01 -0.00 0.05 -0.07 -0.05 6 7 0.00 -0.03 -0.11 0.00 -0.00 -0.00 -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 0.05 -0.16 -0.19 -0.03 -0.01 -0.02 0.00 0.03 0.03 10 7 0.01 -0.01 -0.04 0.02 0.00 0.00 -0.00 0.00 0.00 11 6 0.02 -0.04 -0.10 0.00 -0.00 -0.00 -0.00 0.02 0.05 12 6 0.02 0.04 -0.08 0.00 0.00 -0.00 -0.01 -0.02 0.04 13 6 -0.05 0.02 0.31 -0.02 -0.00 0.01 -0.15 -0.06 -0.19 14 6 -0.04 -0.03 0.21 -0.00 0.00 0.01 -0.02 0.01 -0.06 15 6 0.16 -0.01 0.03 0.01 0.00 -0.01 0.20 0.13 0.08 16 6 0.03 0.07 0.06 0.00 0.00 0.00 0.11 0.30 0.16 17 6 -0.00 -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 0.08 0.00 0.00 0.01 0.00 0.08 -0.06 0.09 20 6 -0.07 -0.00 0.03 -0.01 0.00 0.00 0.02 -0.01 0.06 21 6 -0.02 0.27 0.12 0.02 0.01 0.02 0.01 -0.03 -0.03 22 6 0.05 -0.09 -0.14 -0.02 -0.01 -0.01 -0.02 0.02 0.01 23 6 -0.01 0.03 0.01 0.06 0.01 0.01 0.00 -0.02 0.00 24 6 0.00 0.02 -0.08 0.09 0.01 0.02 -0.01 -0.01 0.01 25 6 0.03 -0.01 -0.01 -0.23 -0.04 -0.05 0.00 0.00 0.00 26 6 -0.02 0.02 0.04 0.10 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 0.01 0.24 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 -0.00 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 -0.01 0.03 33 1 0.06 -0.01 -0.17 -0.01 0.00 -0.01 -0.16 0.02 0.08 34 1 -0.07 0.07 0.16 -0.02 0.00 0.02 0.22 0.30 0.41 35 1 0.05 0.04 0.03 0.01 0.00 -0.00 0.16 0.14 0.20 36 1 0.05 0.26 0.22 -0.04 0.01 0.01 -0.10 -0.04 -0.03 37 1 0.05 0.03 0.01 -0.56 0.00 -0.13 0.01 -0.02 0.01 38 1 -0.06 0.00 0.09 0.42 0.07 0.08 -0.02 -0.00 -0.01 39 1 0.01 0.05 0.07 -0.22 -0.03 -0.04 -0.00 -0.01 -0.01 40 1 0.04 0.01 0.03 -0.25 -0.04 -0.05 -0.00 0.00 0.00 41 1 -0.04 -0.02 0.05 0.38 0.06 0.08 -0.02 0.00 -0.01 42 1 -0.21 0.08 0.25 -0.02 -0.00 0.01 -0.14 -0.07 -0.16 43 1 0.08 0.15 0.32 -0.02 0.00 0.01 -0.18 -0.03 -0.15 52 53 54 A A A Frequencies -- 786.7124 800.9859 810.7970 Red. masses -- 6.7626 3.7037 1.6339 Frc consts -- 2.4660 1.4000 0.6329 IR Inten -- 19.2505 46.8917 71.0638 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.04 0.00 -0.02 0.00 0.01 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 -0.02 -0.01 -0.02 -0.04 -0.03 -0.03 0.00 0.00 0.00 4 8 0.01 0.07 0.03 0.00 0.06 0.04 -0.00 -0.01 -0.01 5 1 0.01 0.06 0.00 0.01 0.06 0.04 -0.00 -0.02 -0.02 6 7 0.01 -0.01 -0.04 0.01 -0.02 -0.08 -0.00 0.00 0.01 7 7 0.01 -0.02 -0.02 0.03 -0.04 -0.04 -0.00 0.01 0.01 8 7 -0.04 0.01 0.04 -0.08 0.02 0.07 0.01 -0.00 -0.01 9 7 -0.04 0.16 0.04 -0.04 0.02 0.03 -0.03 -0.01 -0.01 10 7 0.05 -0.06 -0.17 -0.01 0.02 0.06 0.01 -0.00 -0.00 11 6 0.00 -0.01 -0.03 0.00 -0.03 -0.06 -0.00 0.00 0.01 12 6 0.00 0.01 -0.03 0.00 0.03 -0.05 0.00 -0.01 0.01 13 6 -0.00 0.04 0.12 -0.00 0.06 0.24 0.01 -0.01 -0.04 14 6 -0.01 -0.01 -0.03 0.00 -0.02 -0.08 -0.00 0.00 0.01 15 6 -0.01 0.02 0.00 -0.03 0.04 0.02 0.00 -0.01 0.00 16 6 -0.00 0.02 0.01 -0.02 0.06 0.04 0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 18 6 0.02 -0.00 0.01 0.04 -0.01 0.00 -0.01 0.00 -0.00 19 6 0.00 -0.02 0.01 0.00 -0.04 0.02 -0.00 0.00 -0.00 20 6 0.02 0.00 0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.15 -0.07 0.00 -0.10 -0.17 -0.02 0.02 0.02 22 6 0.01 0.10 0.06 0.05 0.10 -0.01 0.03 -0.02 0.01 23 6 -0.00 -0.15 -0.04 -0.05 -0.04 -0.01 -0.17 0.01 -0.04 24 6 0.07 -0.08 -0.13 0.04 -0.02 0.05 0.11 0.01 0.03 25 6 0.04 -0.07 -0.18 -0.03 0.02 0.06 -0.04 -0.01 -0.01 26 6 -0.04 0.29 0.00 0.01 -0.10 -0.00 0.00 0.01 -0.00 27 6 -0.04 0.21 -0.00 0.00 -0.08 0.00 -0.03 0.00 -0.01 28 6 -0.02 0.04 0.10 0.03 -0.01 -0.03 0.06 0.01 0.01 29 6 -0.01 -0.16 0.15 -0.01 0.07 -0.04 -0.04 -0.01 -0.00 30 6 -0.01 -0.18 0.19 -0.00 0.09 -0.06 -0.01 -0.01 0.00 31 6 0.03 -0.05 -0.13 -0.02 0.02 0.04 -0.02 -0.00 -0.01 32 1 -0.01 0.01 -0.02 -0.02 0.02 -0.04 0.00 -0.00 0.01 33 1 0.09 -0.02 -0.07 0.20 -0.03 -0.12 -0.03 0.00 0.02 34 1 0.08 0.02 -0.02 0.34 0.05 -0.10 -0.04 -0.00 0.01 35 1 0.00 0.02 0.04 -0.08 0.03 0.14 0.01 -0.00 -0.02 36 1 0.21 -0.14 -0.13 0.46 -0.09 -0.25 0.02 0.02 0.06 37 1 0.02 -0.08 0.06 0.21 -0.07 0.01 0.88 0.03 0.23 38 1 -0.08 0.25 0.25 0.10 -0.07 -0.09 0.17 0.04 0.05 39 1 0.00 0.10 -0.11 0.02 -0.04 0.05 0.07 0.01 0.00 40 1 0.02 -0.14 0.01 0.02 0.07 0.04 0.12 0.01 0.02 41 1 -0.08 0.07 0.39 0.10 0.02 -0.11 0.23 0.04 0.06 42 1 0.01 0.03 0.16 -0.01 0.06 0.29 0.01 -0.01 -0.05 43 1 -0.06 -0.01 0.12 -0.08 0.01 0.25 0.03 0.00 -0.04 55 56 57 A A A Frequencies -- 846.4265 850.7100 862.1736 Red. masses -- 1.4646 1.3346 1.7665 Frc consts -- 0.6182 0.5691 0.7737 IR Inten -- 164.4344 12.3631 492.1164 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 -0.01 -0.00 0.02 2 9 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.02 4 8 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.00 5 1 -0.01 -0.00 0.06 -0.00 -0.01 -0.00 0.00 0.06 0.02 6 7 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 0.01 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 -0.01 -0.02 0.01 0.00 -0.00 -0.05 -0.01 0.00 14 6 0.01 0.01 0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 15 6 0.03 0.00 -0.06 -0.01 0.00 -0.00 0.02 -0.04 0.04 16 6 -0.14 -0.01 0.08 0.01 0.00 -0.01 -0.03 -0.00 0.05 17 6 0.04 -0.00 -0.03 -0.01 -0.00 0.00 0.09 0.01 -0.05 18 6 0.03 0.01 -0.02 0.01 -0.00 0.00 -0.15 0.02 0.07 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.01 20 6 -0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.04 -0.03 21 6 -0.01 0.02 0.03 -0.01 0.00 -0.00 0.04 -0.02 -0.00 22 6 -0.00 -0.03 0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 23 6 -0.00 0.02 0.02 0.01 -0.00 0.01 0.01 -0.03 -0.05 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 0.01 -0.00 -0.02 25 6 0.00 0.00 -0.00 0.05 0.01 0.01 -0.00 -0.00 -0.00 26 6 -0.01 0.01 -0.01 -0.11 -0.02 -0.02 -0.00 -0.01 0.01 27 6 -0.01 0.01 -0.01 -0.09 -0.01 -0.02 -0.01 -0.02 0.02 28 6 0.00 0.00 0.01 0.03 0.01 0.01 0.00 -0.00 -0.00 29 6 0.00 -0.02 0.00 0.04 0.01 0.01 0.00 0.02 0.00 30 6 0.00 -0.02 0.01 0.03 0.00 0.01 0.01 0.02 -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 0.00 -0.00 -0.00 33 1 -0.06 0.01 0.01 0.01 -0.00 0.00 -0.04 0.01 -0.01 34 1 0.80 -0.03 -0.47 -0.06 0.00 0.04 0.22 -0.01 -0.13 35 1 -0.18 0.03 0.17 -0.01 -0.00 0.01 0.63 -0.00 -0.61 36 1 -0.02 0.02 0.09 0.03 0.00 0.01 -0.22 -0.01 -0.10 37 1 -0.01 0.04 0.04 0.00 0.01 0.03 0.08 -0.05 -0.07 38 1 0.03 0.02 0.02 0.62 0.11 0.13 0.05 -0.01 0.00 39 1 0.04 0.01 -0.01 0.60 0.10 0.12 0.04 0.01 0.04 40 1 -0.01 -0.02 -0.02 -0.28 -0.05 -0.06 -0.06 0.01 0.01 41 1 -0.01 -0.01 0.01 -0.28 -0.05 -0.05 -0.05 0.01 -0.02 42 1 -0.03 -0.01 -0.03 0.01 0.00 -0.00 -0.08 -0.01 0.03 43 1 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.05 -0.01 0.01 58 59 60 A A A Frequencies -- 866.2109 871.6844 874.0740 Red. masses -- 1.5181 1.6721 2.5377 Frc consts -- 0.6711 0.7486 1.1423 IR Inten -- 46.1271 62.1605 308.0899 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 0.00 0.00 0.01 0.02 0.02 0.04 3 9 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.04 -0.03 -0.03 4 8 -0.01 -0.03 0.00 -0.00 -0.02 0.00 -0.03 -0.10 0.00 5 1 -0.00 -0.04 0.01 -0.00 -0.03 0.01 -0.02 -0.18 0.03 6 7 0.04 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.00 7 7 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 8 7 0.04 -0.00 0.00 -0.01 0.00 -0.00 -0.04 -0.00 -0.01 9 7 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.02 -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 0.01 0.00 0.01 12 6 -0.18 0.00 -0.02 0.02 -0.00 0.00 0.06 -0.02 0.01 13 6 0.03 0.01 -0.02 0.03 0.02 0.00 0.15 0.08 -0.00 14 6 -0.02 0.01 -0.01 -0.02 0.01 -0.00 -0.08 0.04 -0.01 15 6 -0.01 0.02 -0.02 -0.02 0.02 -0.01 -0.07 0.08 -0.07 16 6 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.02 0.05 -0.03 17 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.04 18 6 -0.01 -0.01 0.03 -0.02 -0.01 0.03 -0.03 -0.06 0.11 19 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.07 0.02 20 6 0.01 0.01 0.00 0.01 0.01 -0.00 0.05 0.03 0.01 21 6 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.07 0.03 -0.00 22 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.03 -0.02 0.01 23 6 -0.00 0.01 0.01 0.04 0.00 0.03 -0.02 0.04 0.05 24 6 -0.00 0.00 0.01 -0.08 -0.00 -0.02 0.03 0.01 0.04 25 6 0.00 0.00 0.00 0.12 0.02 0.03 -0.04 -0.00 -0.00 26 6 -0.00 0.01 -0.00 -0.04 -0.00 -0.01 0.02 0.02 -0.00 27 6 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.02 0.02 -0.02 28 6 0.00 0.00 0.00 0.08 0.01 0.02 -0.03 -0.00 -0.00 29 6 -0.00 -0.01 -0.00 -0.10 -0.02 -0.02 0.04 -0.02 0.01 30 6 -0.00 -0.01 0.00 -0.09 -0.02 -0.02 0.03 -0.01 0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 0.01 0.00 0.00 32 1 0.10 -0.01 0.01 -0.01 0.01 0.00 -0.05 0.02 0.01 33 1 0.95 -0.08 0.09 -0.10 0.00 -0.01 -0.28 0.00 -0.03 34 1 0.05 0.01 -0.01 0.02 0.01 0.00 0.07 0.05 0.03 35 1 0.12 -0.00 -0.08 0.14 -0.00 -0.10 0.46 -0.01 -0.28 36 1 0.00 0.01 0.04 0.08 0.00 0.02 0.43 0.02 0.16 37 1 -0.02 0.02 0.02 -0.16 0.01 -0.01 -0.07 0.06 0.07 38 1 -0.00 0.01 0.00 0.15 0.03 0.03 -0.09 -0.00 -0.01 39 1 -0.00 0.00 -0.01 0.17 0.03 0.03 -0.10 -0.02 -0.05 40 1 0.03 -0.00 -0.00 0.68 0.11 0.14 -0.21 -0.06 -0.07 41 1 0.02 -0.00 0.01 0.54 0.08 0.11 -0.17 -0.05 -0.03 42 1 0.06 0.00 -0.01 0.07 0.01 0.00 0.32 0.03 -0.00 43 1 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.07 -0.05 -0.06 61 62 63 A A A Frequencies -- 901.0747 902.7498 910.4122 Red. masses -- 1.8960 1.4601 5.0348 Frc consts -- 0.9070 0.7011 2.4587 IR Inten -- 250.8647 26.4699 54.9991 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.02 0.00 -0.00 -0.01 0.03 -0.01 -0.10 2 9 -0.02 -0.01 -0.03 0.01 0.00 0.01 -0.02 -0.01 -0.02 3 9 0.02 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.02 4 8 0.01 0.06 -0.01 -0.00 -0.02 0.00 0.02 0.10 0.01 5 1 0.03 -0.07 0.03 -0.01 0.02 -0.01 0.02 0.13 -0.01 6 7 0.01 0.00 0.03 0.03 -0.01 -0.01 0.00 -0.01 -0.01 7 7 0.01 0.02 -0.00 0.03 -0.01 0.01 0.00 0.02 -0.01 8 7 0.03 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.01 9 7 -0.02 0.00 -0.02 0.01 0.00 0.01 -0.01 -0.17 0.05 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 11 6 -0.07 0.01 0.00 -0.17 0.00 -0.02 -0.00 -0.01 -0.01 12 6 -0.01 -0.02 0.01 0.03 0.00 -0.00 0.00 0.02 -0.00 13 6 0.02 -0.04 -0.05 -0.00 0.02 0.02 -0.09 -0.08 0.04 14 6 -0.04 -0.02 0.06 0.01 0.01 -0.02 0.08 -0.07 -0.03 15 6 0.05 -0.05 0.04 -0.02 0.02 -0.01 0.01 -0.04 0.07 16 6 0.02 -0.02 0.04 -0.01 0.01 -0.01 0.04 -0.03 0.02 17 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 18 6 -0.03 0.04 -0.04 0.01 -0.01 0.01 -0.05 0.04 -0.00 19 6 -0.00 0.03 -0.01 0.00 -0.01 0.00 -0.00 0.04 -0.01 20 6 -0.02 -0.04 -0.01 0.01 0.01 0.00 0.00 -0.02 -0.02 21 6 -0.16 -0.01 -0.03 0.05 0.00 0.01 -0.02 0.02 -0.12 22 6 0.06 0.00 0.02 -0.02 0.00 -0.01 0.02 0.01 -0.02 23 6 0.03 -0.01 -0.05 -0.01 0.00 0.01 -0.05 0.18 0.21 24 6 0.01 -0.00 -0.03 -0.00 0.00 0.01 -0.06 0.05 0.21 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 -0.04 27 6 0.00 -0.01 0.02 -0.00 0.00 -0.01 0.02 0.11 -0.14 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.02 29 6 -0.00 0.02 0.00 0.00 -0.01 -0.00 0.03 -0.17 -0.01 30 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.10 0.03 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 32 1 0.38 -0.04 0.04 0.92 -0.04 0.13 0.02 -0.02 -0.01 33 1 -0.01 -0.00 0.03 -0.13 0.01 -0.03 -0.01 0.03 -0.00 34 1 0.05 -0.02 -0.02 -0.01 0.01 0.00 -0.10 -0.03 0.06 35 1 -0.04 0.02 -0.04 0.01 -0.01 0.02 0.16 0.02 -0.20 36 1 0.82 -0.02 0.15 -0.24 0.01 -0.05 0.26 0.04 -0.25 37 1 -0.11 -0.03 -0.11 0.03 0.01 0.04 -0.12 0.26 0.32 38 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.03 0.08 0.01 39 1 -0.02 -0.00 0.03 0.00 0.00 -0.01 -0.01 0.01 -0.23 40 1 -0.00 0.02 0.02 0.00 -0.01 -0.00 0.04 -0.16 -0.15 41 1 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.11 0.03 42 1 -0.03 -0.01 -0.13 0.02 0.01 0.05 -0.32 -0.01 -0.02 43 1 0.09 0.02 -0.05 -0.03 -0.01 0.01 0.03 0.09 0.11 64 65 66 A A A Frequencies -- 939.1031 951.1759 978.1047 Red. masses -- 3.6100 3.5777 6.8303 Frc consts -- 1.8758 1.9071 3.8500 IR Inten -- 902.5881 69.3273 12.3740 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.06 0.02 0.01 -0.08 0.00 -0.00 -0.00 2 9 0.03 0.02 0.04 -0.04 -0.03 -0.06 0.00 0.00 0.00 3 9 -0.02 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 4 8 0.03 0.08 -0.01 -0.03 -0.08 -0.00 0.00 0.01 0.00 5 1 0.05 0.01 -0.08 -0.05 0.02 0.00 0.01 -0.03 -0.00 6 7 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.03 0.37 0.30 7 7 0.00 0.06 -0.03 -0.00 -0.06 0.02 0.02 -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 0.01 0.11 -0.07 0.00 0.10 -0.04 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 -0.31 12 6 -0.01 0.03 0.01 0.00 -0.03 -0.01 -0.02 -0.14 0.17 13 6 -0.02 -0.18 0.02 -0.03 0.17 -0.04 0.00 -0.03 0.05 14 6 0.04 -0.07 0.11 -0.01 0.05 -0.02 -0.02 -0.01 -0.00 15 6 -0.08 0.07 -0.07 0.08 -0.06 0.06 -0.00 -0.00 0.00 16 6 -0.04 -0.01 -0.07 0.05 -0.08 0.08 -0.00 0.00 -0.00 17 6 -0.02 -0.02 -0.02 0.03 0.01 0.04 -0.00 -0.00 0.00 18 6 0.01 -0.03 0.06 -0.04 0.10 -0.06 0.00 -0.00 0.00 19 6 -0.00 -0.02 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 -0.14 0.21 -0.06 -0.13 0.25 -0.00 0.00 0.00 24 6 0.02 -0.03 -0.09 0.02 -0.01 -0.05 -0.00 0.00 0.01 25 6 0.01 -0.01 -0.05 0.00 -0.00 -0.02 -0.00 0.00 0.00 26 6 -0.00 -0.04 0.02 -0.00 -0.03 0.01 0.00 0.00 -0.00 27 6 0.01 -0.05 0.05 0.01 -0.03 0.02 -0.00 0.00 -0.00 28 6 0.00 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 -0.01 0.07 0.01 -0.00 0.03 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 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.02 -0.07 -0.04 -0.03 0.06 0.03 0.10 -0.11 -0.45 33 1 0.02 0.05 0.06 -0.01 -0.06 -0.06 -0.03 -0.42 -0.32 34 1 -0.06 -0.01 -0.06 0.04 -0.08 0.10 -0.00 0.00 -0.00 35 1 0.18 -0.00 -0.05 -0.06 0.10 -0.05 -0.00 -0.01 0.00 36 1 0.01 0.01 0.01 0.05 -0.00 0.01 -0.07 -0.00 -0.06 37 1 -0.10 0.00 0.42 -0.12 0.02 0.48 0.01 0.00 0.00 38 1 -0.00 -0.05 0.07 0.01 -0.03 0.08 -0.01 0.00 -0.00 39 1 -0.07 -0.03 0.07 -0.08 -0.03 0.01 0.01 0.00 -0.00 40 1 -0.04 0.06 0.05 -0.02 0.03 0.02 0.00 -0.00 -0.00 41 1 0.00 0.03 -0.02 0.00 0.01 -0.01 0.00 -0.00 -0.00 42 1 -0.45 -0.01 -0.27 0.40 -0.01 0.27 -0.01 -0.01 -0.02 43 1 0.37 0.27 0.15 -0.38 -0.26 -0.18 -0.02 0.01 0.12 67 68 69 A A A Frequencies -- 983.8793 1001.2985 1005.9079 Red. masses -- 1.3432 1.3423 2.9938 Frc consts -- 0.7661 0.7929 1.7848 IR Inten -- 4.5816 0.8161 325.3288 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 0.04 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 0.02 -0.05 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.12 0.62 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 0.00 -0.00 0.00 -0.00 0.00 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 -0.00 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 -0.01 -0.01 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.19 0.08 -0.05 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.25 -0.04 0.13 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 -0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.01 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.01 -0.02 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 0.02 23 6 -0.00 -0.00 0.01 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 -0.01 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.01 -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 -0.02 -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 0.01 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 0.07 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 -0.15 35 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.11 -0.05 -0.02 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.29 0.00 0.00 37 1 -0.03 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.06 38 1 -0.64 -0.12 -0.11 -0.05 -0.01 -0.01 0.01 0.01 -0.01 39 1 0.70 0.11 0.14 0.06 0.00 0.01 -0.01 -0.01 0.01 40 1 0.07 0.01 0.02 -0.63 -0.10 -0.13 0.02 0.02 0.01 41 1 -0.07 -0.01 -0.02 0.72 0.10 0.14 -0.02 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.08 -0.06 0.30 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.30 -0.19 -0.24 70 71 72 A A A Frequencies -- 1031.1411 1037.4262 1039.2004 Red. masses -- 3.9785 2.9739 3.1562 Frc consts -- 2.4923 1.8858 2.0082 IR Inten -- 1461.8648 23.9273 68.7906 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 0.01 0.00 0.00 0.01 3 9 0.05 0.05 0.05 0.01 0.01 0.01 -0.00 -0.01 -0.01 4 8 0.00 0.03 0.00 -0.00 0.05 -0.00 -0.00 0.11 -0.01 5 1 0.00 -0.03 0.15 0.03 -0.10 0.01 0.07 -0.25 -0.06 6 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.05 0.02 8 7 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.03 0.03 -0.01 9 7 -0.00 0.03 -0.01 0.00 -0.05 0.00 0.02 -0.07 -0.04 10 7 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 12 6 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 13 6 0.01 0.03 -0.01 0.02 0.03 -0.02 0.04 0.09 -0.06 14 6 -0.03 -0.02 -0.05 -0.06 -0.05 0.05 -0.15 -0.15 0.25 15 6 0.07 -0.16 0.08 0.02 -0.03 0.00 0.01 0.02 -0.05 16 6 -0.06 0.27 -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 -0.00 0.00 -0.01 18 6 0.06 -0.23 0.06 0.02 -0.04 0.01 0.02 -0.00 0.01 19 6 -0.02 0.10 -0.04 -0.00 0.03 -0.01 -0.00 0.00 0.00 20 6 -0.07 -0.13 -0.06 -0.02 -0.02 -0.01 -0.01 0.03 0.00 21 6 -0.01 0.02 0.03 0.02 -0.01 -0.01 0.07 -0.05 -0.03 22 6 0.00 -0.03 -0.01 -0.01 0.03 0.01 -0.01 0.09 -0.01 23 6 -0.01 -0.06 0.06 -0.01 0.04 0.02 -0.00 0.04 -0.00 24 6 0.00 0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.02 -0.01 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 -0.00 -0.00 26 6 0.01 -0.05 0.01 -0.02 0.18 -0.05 0.01 -0.07 0.02 27 6 -0.00 0.04 -0.02 0.01 -0.17 0.09 -0.00 0.05 -0.03 28 6 -0.00 0.00 0.01 0.01 -0.02 -0.04 -0.00 0.01 0.01 29 6 0.01 -0.05 0.01 -0.02 0.19 -0.05 0.00 -0.06 0.02 30 6 -0.00 0.04 -0.02 0.01 -0.16 0.09 -0.00 0.06 -0.04 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 32 1 -0.00 0.02 0.01 -0.01 0.03 0.02 -0.02 0.09 0.05 33 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 34 1 -0.12 0.28 -0.43 -0.01 0.05 -0.09 0.05 -0.02 -0.04 35 1 -0.12 -0.57 -0.02 -0.04 -0.11 0.01 -0.04 0.02 0.07 36 1 0.06 0.02 0.06 -0.05 0.01 -0.21 -0.17 0.00 -0.61 37 1 -0.04 -0.03 0.12 -0.01 0.09 0.08 0.00 0.09 0.07 38 1 -0.02 -0.07 0.12 0.01 0.23 -0.32 -0.01 -0.09 0.15 39 1 -0.02 0.11 0.02 0.09 -0.41 -0.09 -0.03 0.14 0.04 40 1 -0.01 -0.07 0.07 0.04 0.25 -0.33 -0.02 -0.08 0.14 41 1 -0.02 0.11 0.04 0.07 -0.42 -0.11 -0.03 0.15 0.03 42 1 0.03 0.01 0.05 0.07 0.01 0.05 0.22 0.00 0.14 43 1 -0.06 -0.06 -0.04 0.00 -0.06 -0.10 0.05 -0.16 -0.32 73 74 75 A A A Frequencies -- 1053.9010 1100.6708 1158.2590 Red. masses -- 4.2702 2.1831 1.3779 Frc consts -- 2.7945 1.5582 1.0892 IR Inten -- 61.1360 28.1356 14.8037 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 0.01 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 -0.03 0.10 0.00 -0.01 0.04 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 0.03 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 -0.02 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 0.01 -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 0.01 -0.02 -0.02 23 6 -0.00 0.01 -0.00 0.01 0.12 -0.04 0.01 -0.02 -0.02 24 6 -0.00 -0.01 0.00 0.02 -0.08 -0.07 -0.00 -0.01 0.01 25 6 0.00 -0.00 -0.00 0.04 -0.07 -0.14 -0.01 -0.03 0.06 26 6 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.02 0.06 0.05 27 6 0.00 -0.00 -0.00 -0.00 -0.02 0.04 0.01 0.03 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.04 0.02 29 6 -0.00 0.00 0.00 -0.02 0.08 0.04 -0.02 0.03 0.05 30 6 0.00 0.00 -0.00 -0.00 0.05 -0.05 0.02 0.00 -0.07 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 32 1 -0.01 -0.47 -0.18 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 -0.02 -0.47 -0.33 0.00 0.02 0.01 0.00 -0.00 -0.00 34 1 -0.02 0.01 -0.04 -0.00 0.01 0.01 -0.01 -0.00 -0.02 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 0.04 -0.01 0.00 0.02 37 1 0.00 0.02 0.02 -0.15 0.59 0.55 -0.00 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.07 -0.08 0.34 -0.06 0.03 0.32 39 1 0.00 -0.00 -0.00 0.00 -0.04 0.03 0.11 -0.27 -0.33 40 1 -0.00 0.00 0.01 -0.06 0.05 0.24 -0.10 -0.04 0.52 41 1 -0.00 -0.00 -0.00 -0.02 0.14 0.02 0.15 -0.43 -0.42 42 1 0.14 0.01 0.15 -0.02 0.00 -0.03 0.00 -0.00 0.00 43 1 -0.22 -0.02 0.15 -0.03 0.02 0.07 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1176.0142 1179.6356 1185.2128 Red. masses -- 1.6725 1.9830 2.0613 Frc consts -- 1.3628 1.6258 1.7060 IR Inten -- 87.3216 10.9491 235.9491 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 0.02 0.00 5 1 -0.04 0.15 0.02 0.02 -0.08 -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 0.00 -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 0.07 -0.05 0.02 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 -0.03 0.00 0.00 0.02 0.05 0.00 0.01 0.00 14 6 -0.02 0.11 0.09 0.02 -0.05 -0.05 -0.02 -0.03 -0.03 15 6 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 0.05 16 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.04 -0.02 17 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.04 0.04 0.06 18 6 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.04 -0.00 -0.05 19 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 0.01 20 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.15 0.10 0.16 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 -0.00 -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 0.01 0.17 -0.01 0.00 0.61 0.17 0.00 0.01 0.01 33 1 -0.02 0.28 0.48 -0.05 0.09 0.54 -0.00 -0.01 0.01 34 1 -0.10 0.01 -0.19 0.05 -0.00 0.11 -0.32 -0.03 -0.55 35 1 -0.01 -0.05 0.00 0.01 0.05 0.01 -0.23 -0.55 -0.27 36 1 0.03 -0.04 -0.26 -0.01 0.02 0.13 -0.05 -0.02 0.20 37 1 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -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 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.01 41 1 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 42 1 0.33 -0.04 -0.43 -0.22 0.03 0.31 0.02 0.00 0.04 43 1 -0.26 0.07 0.32 0.09 -0.02 -0.06 0.02 0.02 -0.01 79 80 81 A A A Frequencies -- 1217.3063 1218.4625 1240.6350 Red. masses -- 1.3362 1.6263 2.3142 Frc consts -- 1.1666 1.4226 2.0986 IR Inten -- 3.8456 13.6764 79.0889 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 0.02 0.02 0.03 0.05 0.05 0.06 3 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.02 -0.02 -0.02 4 8 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 0.03 0.00 5 1 -0.00 0.04 -0.01 -0.02 0.14 -0.06 0.03 -0.16 0.02 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.05 -0.04 7 7 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.04 8 7 -0.00 -0.01 0.00 -0.00 -0.03 0.01 0.00 -0.04 -0.03 9 7 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 10 7 -0.01 0.02 0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.01 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 14 6 0.00 -0.01 -0.00 0.00 -0.03 0.02 -0.01 -0.06 -0.04 15 6 -0.01 -0.01 -0.01 -0.04 -0.03 -0.05 0.08 -0.04 0.10 16 6 0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.02 -0.04 -0.02 17 6 -0.01 -0.01 -0.01 -0.05 -0.03 -0.06 -0.09 -0.13 -0.12 18 6 -0.01 0.00 -0.01 -0.05 0.02 -0.07 -0.03 -0.03 -0.03 19 6 0.01 0.02 0.01 0.05 0.08 0.05 -0.03 0.07 -0.05 20 6 0.01 -0.02 0.02 0.06 -0.07 0.09 0.06 0.06 0.06 21 6 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.00 0.01 0.01 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 23 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 24 6 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 26 6 0.00 0.03 -0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.01 27 6 -0.01 0.03 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.01 28 6 0.03 -0.04 -0.12 -0.01 0.01 0.04 -0.01 0.01 0.03 29 6 -0.00 -0.02 0.03 -0.00 0.01 -0.00 -0.00 0.00 0.01 30 6 0.01 -0.05 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.01 31 6 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 32 1 0.00 -0.01 -0.01 0.00 -0.05 -0.04 0.01 -0.37 -0.20 33 1 -0.00 0.02 0.02 -0.01 0.06 0.08 -0.02 0.20 0.36 34 1 0.09 0.00 0.15 0.37 0.01 0.64 -0.05 -0.05 -0.08 35 1 -0.05 -0.08 -0.04 -0.23 -0.40 -0.22 0.20 0.61 0.19 36 1 0.00 -0.00 -0.01 -0.00 0.01 -0.02 -0.03 -0.00 0.12 37 1 -0.00 0.02 0.02 0.01 -0.03 -0.03 0.01 -0.03 -0.04 38 1 0.05 0.08 -0.34 -0.01 -0.02 0.09 0.01 -0.00 -0.05 39 1 -0.16 0.51 0.40 0.04 -0.14 -0.11 -0.00 0.00 0.01 40 1 -0.09 -0.11 0.51 0.02 0.03 -0.13 -0.00 0.01 0.00 41 1 0.06 -0.25 -0.14 -0.01 0.06 0.03 0.01 -0.03 -0.04 42 1 0.03 -0.00 -0.02 0.12 -0.02 -0.09 0.12 0.01 -0.01 43 1 -0.02 0.00 0.02 -0.06 0.01 0.06 -0.13 -0.02 0.07 82 83 84 A A A Frequencies -- 1243.5659 1245.4900 1258.4234 Red. masses -- 2.9092 1.8371 2.0940 Frc consts -- 2.6507 1.6790 1.9538 IR Inten -- 35.4566 107.2596 185.3928 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 0.00 0.01 2 9 -0.02 -0.02 -0.03 0.02 0.02 0.03 0.00 -0.00 0.00 3 9 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 4 8 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 5 1 -0.00 0.04 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.01 6 7 0.01 0.04 -0.02 -0.01 -0.09 0.05 0.00 0.03 -0.01 7 7 -0.00 0.00 0.03 0.01 0.00 -0.08 -0.00 -0.02 0.03 8 7 0.00 -0.02 -0.03 -0.01 0.03 0.07 0.01 0.02 -0.04 9 7 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.01 -0.06 -0.04 10 7 0.02 -0.03 -0.09 0.01 -0.01 -0.03 0.01 -0.01 -0.03 11 6 0.00 -0.01 -0.01 -0.00 0.03 0.01 -0.00 -0.01 0.01 12 6 -0.00 -0.01 -0.00 0.01 0.04 0.01 -0.00 -0.03 -0.01 13 6 0.00 0.01 0.02 0.01 -0.03 -0.04 -0.01 -0.01 0.02 14 6 0.01 -0.04 -0.03 -0.01 0.04 0.01 0.00 0.07 0.03 15 6 -0.03 0.01 -0.03 0.04 -0.02 0.04 -0.01 0.00 -0.01 16 6 0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 17 6 0.04 0.05 0.06 -0.04 -0.06 -0.06 -0.00 0.01 -0.00 18 6 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.00 0.00 0.00 19 6 0.01 -0.04 0.01 -0.01 0.04 -0.01 0.00 -0.00 0.00 20 6 -0.03 -0.01 -0.04 0.03 0.01 0.04 -0.01 -0.02 -0.01 21 6 -0.00 0.03 0.02 0.00 -0.02 -0.01 -0.01 -0.08 0.01 22 6 -0.01 -0.04 0.04 -0.00 0.03 0.00 0.01 0.14 -0.02 23 6 -0.02 0.06 0.07 -0.00 0.01 0.02 0.02 -0.08 -0.06 24 6 -0.00 0.01 0.02 0.00 0.00 -0.00 0.02 0.02 -0.06 25 6 0.02 -0.03 -0.10 0.00 0.00 -0.01 -0.04 0.09 0.11 26 6 0.03 -0.08 -0.08 0.01 -0.03 -0.03 0.01 -0.03 -0.02 27 6 -0.02 0.02 0.09 -0.01 0.01 0.03 -0.00 0.02 -0.01 28 6 -0.06 0.09 0.24 -0.03 0.04 0.09 -0.02 0.03 0.08 29 6 -0.02 0.04 0.08 -0.01 0.01 0.03 0.01 -0.05 0.00 30 6 0.02 0.00 -0.10 0.01 0.00 -0.03 -0.00 0.01 0.01 31 6 0.01 -0.01 -0.04 0.00 -0.01 -0.01 0.00 -0.00 -0.01 32 1 0.01 -0.24 -0.13 -0.01 0.57 0.30 -0.00 -0.15 -0.07 33 1 -0.02 0.12 0.23 0.04 -0.27 -0.54 -0.00 0.04 0.12 34 1 -0.02 0.02 -0.03 0.01 -0.02 0.01 0.03 0.00 0.05 35 1 -0.04 -0.17 -0.05 0.05 0.18 0.05 -0.03 -0.05 -0.01 36 1 0.05 0.05 -0.18 -0.01 -0.03 0.02 -0.09 -0.12 0.34 37 1 0.09 -0.23 -0.32 0.01 -0.03 -0.04 -0.12 0.30 0.45 38 1 0.09 -0.03 -0.42 0.04 -0.01 -0.20 0.04 0.01 -0.27 39 1 -0.04 0.06 0.14 -0.01 0.03 0.05 -0.01 0.05 0.02 40 1 -0.03 0.04 0.12 -0.00 0.02 -0.01 0.06 -0.00 -0.26 41 1 0.12 -0.29 -0.35 0.05 -0.15 -0.16 0.10 -0.33 -0.25 42 1 -0.00 0.01 0.04 0.03 -0.02 -0.12 -0.16 0.01 0.12 43 1 -0.04 -0.02 0.02 -0.00 0.03 0.03 0.15 0.00 -0.10 85 86 87 A A A Frequencies -- 1280.8206 1291.9828 1305.2483 Red. masses -- 2.7066 2.9753 1.5926 Frc consts -- 2.6161 2.9261 1.5987 IR Inten -- 111.7417 211.1376 62.1713 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.00 2 9 0.01 0.01 0.01 0.01 0.01 0.02 0.00 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 0.06 -0.01 0.07 -0.63 -0.03 -0.10 0.71 0.04 6 7 0.00 0.03 0.01 0.00 0.03 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 -0.10 -0.06 -0.02 0.09 0.07 -0.00 0.01 0.01 10 7 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.01 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 -0.03 0.02 -0.04 -0.03 0.02 0.02 -0.03 0.03 14 6 -0.02 0.15 0.02 0.06 0.23 0.12 -0.12 0.04 -0.03 15 6 0.02 -0.00 0.02 0.03 0.02 0.03 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 -0.03 -0.04 -0.04 -0.01 -0.02 -0.01 18 6 -0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 -0.02 19 6 0.00 0.02 0.00 0.01 0.03 0.01 0.01 0.01 0.01 20 6 0.01 -0.03 0.01 0.01 -0.06 0.02 0.02 0.02 0.03 21 6 -0.00 -0.10 0.02 0.03 -0.01 -0.11 0.01 0.03 0.03 22 6 -0.01 0.18 0.03 0.02 -0.11 -0.06 -0.01 -0.08 0.02 23 6 -0.03 0.02 0.10 0.00 0.05 -0.01 0.01 -0.02 -0.02 24 6 -0.01 0.11 0.02 -0.01 -0.11 0.05 0.00 0.01 -0.02 25 6 0.02 -0.00 -0.11 0.01 -0.07 0.01 -0.01 0.01 0.02 26 6 -0.01 -0.00 0.04 0.01 0.01 -0.04 0.00 -0.00 -0.00 27 6 0.00 -0.03 0.01 -0.01 0.02 0.02 0.00 0.00 -0.00 28 6 0.01 0.01 -0.05 -0.00 -0.01 0.03 -0.00 -0.00 0.01 29 6 -0.01 0.02 0.01 -0.00 0.02 -0.01 0.00 -0.01 -0.00 30 6 0.01 -0.04 -0.01 -0.00 0.02 -0.01 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.08 -0.01 -0.00 -0.09 -0.03 -0.00 -0.01 0.02 33 1 0.00 -0.02 0.04 0.01 -0.01 0.05 -0.00 -0.03 0.01 34 1 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.06 -0.01 -0.08 35 1 -0.02 -0.02 -0.02 -0.06 -0.15 -0.09 -0.00 0.07 0.01 36 1 -0.03 -0.11 0.08 0.05 0.01 -0.36 0.14 0.09 -0.55 37 1 0.13 -0.45 -0.51 -0.02 0.14 0.09 -0.02 0.07 0.10 38 1 -0.05 -0.06 0.36 0.04 0.04 -0.22 0.00 0.00 -0.01 39 1 0.01 -0.08 -0.03 -0.01 0.02 0.02 -0.00 0.02 0.01 40 1 -0.04 -0.01 0.18 -0.02 0.01 0.07 0.01 0.00 -0.05 41 1 -0.03 0.09 0.08 -0.03 0.13 0.07 0.01 -0.05 -0.03 42 1 -0.26 0.02 0.15 -0.25 0.00 0.16 -0.12 0.01 0.03 43 1 0.22 0.04 -0.11 0.20 0.06 -0.10 0.20 0.04 -0.07 88 89 90 A A A Frequencies -- 1326.9197 1333.5642 1343.7542 Red. masses -- 1.8575 2.6083 1.7813 Frc consts -- 1.9270 2.7330 1.8951 IR Inten -- 52.6714 4.7725 177.8974 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 -0.00 -0.00 5 1 -0.07 0.48 0.01 -0.02 0.17 -0.00 -0.01 0.07 0.00 6 7 -0.00 -0.05 0.00 0.01 0.16 -0.02 0.00 0.03 -0.01 7 7 -0.00 0.01 0.05 0.02 -0.02 -0.14 0.00 0.00 -0.03 8 7 0.00 0.00 0.04 0.01 -0.00 -0.11 0.01 -0.01 -0.01 9 7 -0.01 0.04 0.04 0.00 0.02 -0.01 -0.03 0.01 0.11 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 0.01 0.05 -0.06 -0.03 -0.16 0.17 -0.01 -0.03 0.03 12 6 0.00 0.00 -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 -0.02 0.00 0.02 14 6 -0.10 -0.02 0.05 -0.03 -0.03 0.04 -0.02 -0.01 0.04 15 6 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 16 6 0.01 0.01 0.02 0.01 0.01 0.01 0.00 -0.00 0.00 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 0.01 0.00 -0.01 -0.00 19 6 -0.01 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 0.01 -0.00 21 6 0.03 -0.02 -0.07 0.01 -0.01 -0.02 0.02 0.00 -0.05 22 6 0.03 0.03 -0.11 0.01 0.03 -0.03 0.03 -0.03 -0.10 23 6 -0.01 0.05 0.03 -0.00 0.03 0.01 0.00 -0.01 0.00 24 6 -0.01 -0.06 0.05 -0.00 -0.05 0.02 -0.01 0.05 0.03 25 6 0.01 -0.09 0.01 0.00 -0.06 0.03 0.01 0.03 -0.08 26 6 0.00 0.01 -0.02 -0.00 0.01 -0.00 0.01 0.01 -0.06 27 6 -0.01 0.02 0.02 -0.00 0.02 0.01 0.00 -0.01 0.00 28 6 -0.00 0.00 0.01 -0.00 0.02 -0.00 0.01 -0.12 0.04 29 6 0.00 0.02 -0.02 0.00 0.01 -0.02 -0.01 0.03 0.02 30 6 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.03 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 -0.14 -0.17 -0.04 0.37 0.49 -0.01 0.07 0.09 33 1 -0.00 -0.01 -0.02 -0.02 0.08 0.21 -0.00 0.02 0.06 34 1 0.01 0.01 0.02 0.02 0.01 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 -0.15 -0.10 0.57 -0.07 -0.05 0.27 -0.06 -0.03 0.19 37 1 0.00 0.02 -0.02 0.00 0.02 -0.01 0.00 -0.04 -0.04 38 1 0.04 0.05 -0.24 0.04 0.05 -0.24 -0.09 -0.09 0.56 39 1 0.03 -0.08 -0.06 0.04 -0.11 -0.09 -0.12 0.36 0.29 40 1 -0.04 -0.01 0.20 -0.03 -0.02 0.16 0.06 0.10 -0.38 41 1 -0.06 0.21 0.14 -0.05 0.16 0.11 0.09 -0.27 -0.22 42 1 0.03 -0.01 -0.04 -0.05 0.02 0.01 0.09 -0.02 -0.03 43 1 0.21 -0.03 -0.21 -0.27 0.02 0.31 0.10 0.01 -0.08 91 92 93 A A A Frequencies -- 1360.4435 1368.7195 1381.1978 Red. masses -- 2.0788 3.3441 7.0119 Frc consts -- 2.2668 3.6912 7.8813 IR Inten -- 394.1107 56.5150 100.5719 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 -0.08 0.01 -0.01 0.02 -0.00 0.04 -0.30 -0.02 6 7 0.01 0.04 -0.05 -0.01 -0.04 0.06 -0.00 -0.00 0.01 7 7 0.01 0.03 -0.06 -0.01 -0.04 0.05 -0.00 -0.00 0.01 8 7 0.01 -0.06 0.05 -0.01 0.06 -0.07 0.01 0.02 -0.02 9 7 -0.02 -0.02 0.09 -0.04 -0.00 0.15 0.00 -0.05 0.01 10 7 0.00 0.00 -0.01 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 -0.00 -0.00 12 6 -0.01 -0.01 0.05 0.01 0.00 -0.06 -0.00 -0.01 0.00 13 6 -0.10 0.02 0.05 0.09 -0.02 -0.04 -0.06 -0.01 0.04 14 6 0.01 0.00 -0.02 -0.01 -0.01 0.09 0.05 0.06 -0.03 15 6 -0.00 0.01 0.00 -0.00 -0.03 -0.00 -0.01 -0.26 0.02 16 6 -0.00 0.00 -0.01 0.01 -0.02 0.02 0.08 -0.09 0.13 17 6 0.01 -0.01 0.01 -0.02 0.06 -0.04 -0.11 0.33 -0.16 18 6 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.02 -0.22 -0.02 19 6 -0.00 -0.00 -0.00 0.02 -0.01 0.03 0.10 -0.06 0.13 20 6 0.00 -0.01 0.01 -0.00 0.06 -0.01 -0.03 0.33 -0.09 21 6 0.00 0.00 -0.01 0.01 0.01 -0.06 -0.02 -0.03 0.05 22 6 0.01 -0.03 -0.05 0.03 -0.06 -0.11 0.00 0.02 -0.01 23 6 0.01 -0.05 -0.02 0.01 -0.05 -0.03 -0.00 -0.05 0.01 24 6 0.00 0.09 -0.02 -0.00 0.09 0.00 0.00 0.11 -0.03 25 6 -0.00 0.06 -0.04 -0.00 0.13 -0.09 0.01 -0.13 0.05 26 6 -0.00 -0.03 0.04 -0.00 -0.05 0.06 0.01 0.02 -0.07 27 6 0.00 -0.04 0.01 0.02 -0.09 -0.00 -0.03 0.09 0.06 28 6 -0.01 0.13 -0.04 -0.02 0.18 -0.05 0.01 -0.09 0.04 29 6 -0.00 -0.02 0.03 -0.01 -0.04 0.07 0.02 0.03 -0.10 30 6 0.02 -0.07 -0.03 0.02 -0.10 -0.04 -0.02 0.06 0.04 31 6 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 32 1 -0.01 0.10 0.11 0.01 -0.08 -0.08 -0.00 0.02 0.01 33 1 -0.00 0.01 0.09 0.01 -0.01 -0.09 0.01 -0.03 -0.04 34 1 -0.01 0.00 -0.01 0.04 -0.03 0.05 0.17 -0.11 0.26 35 1 -0.00 0.02 0.01 -0.01 -0.02 0.02 0.04 -0.05 0.06 36 1 0.01 0.01 -0.06 -0.02 -0.01 0.10 0.10 0.01 -0.26 37 1 -0.03 0.05 0.12 -0.04 0.08 0.15 -0.01 -0.03 0.04 38 1 0.02 -0.02 -0.09 -0.01 -0.06 0.07 0.02 0.03 -0.11 39 1 0.05 -0.18 -0.09 0.02 -0.11 -0.01 0.04 -0.10 -0.09 40 1 -0.04 -0.07 0.26 -0.03 -0.06 0.19 -0.03 -0.01 0.16 41 1 -0.03 0.06 0.08 -0.00 -0.01 0.03 -0.03 0.08 0.06 42 1 0.37 -0.08 -0.11 -0.30 0.07 0.07 0.18 -0.05 -0.07 43 1 0.56 0.04 -0.49 -0.56 -0.02 0.51 0.21 0.08 -0.10 94 95 96 A A A Frequencies -- 1388.2096 1392.4107 1426.8221 Red. masses -- 4.5458 2.7599 3.8530 Frc consts -- 5.1614 3.1527 4.6215 IR Inten -- 715.4266 287.7237 83.3016 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 -0.00 -0.00 -0.01 -0.02 0.01 -0.03 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 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 -0.11 0.01 0.01 -0.07 -0.01 0.01 -0.12 0.01 6 7 -0.02 -0.04 0.11 -0.01 -0.03 0.10 0.00 0.00 -0.00 7 7 -0.01 -0.04 0.06 -0.01 -0.05 0.05 0.00 -0.00 -0.01 8 7 0.03 0.08 -0.16 0.04 0.09 -0.16 -0.00 -0.00 0.01 9 7 -0.02 -0.08 0.10 0.01 0.04 -0.06 0.00 -0.00 -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 0.02 -0.00 0.00 0.00 12 6 0.01 0.01 -0.08 0.01 -0.01 -0.08 0.00 0.00 -0.01 13 6 -0.04 -0.01 0.08 -0.11 -0.01 0.13 0.00 -0.01 -0.02 14 6 0.03 -0.07 -0.00 0.01 -0.03 -0.02 0.05 0.03 0.04 15 6 -0.01 0.11 -0.02 -0.02 -0.05 -0.01 -0.16 -0.05 -0.19 16 6 -0.04 0.02 -0.05 0.01 0.02 0.01 0.10 0.12 0.13 17 6 0.05 -0.09 0.06 0.01 0.03 0.01 0.09 -0.05 0.12 18 6 0.00 0.06 0.00 0.00 -0.02 0.01 -0.13 -0.18 -0.17 19 6 -0.03 0.00 -0.04 -0.01 0.01 -0.01 0.08 0.13 0.09 20 6 0.02 -0.10 0.04 -0.00 0.02 -0.01 0.05 -0.08 0.07 21 6 -0.02 -0.00 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 0.03 -0.00 -0.00 0.02 23 6 0.01 -0.11 -0.01 -0.00 0.07 0.01 0.00 -0.01 -0.00 24 6 -0.00 0.24 -0.05 0.00 -0.14 0.02 -0.00 0.01 0.00 25 6 0.01 -0.14 0.03 -0.01 0.06 -0.01 0.00 -0.00 -0.00 26 6 0.02 0.01 -0.11 -0.01 0.00 0.06 0.00 -0.00 -0.00 27 6 -0.04 0.10 0.10 0.02 -0.05 -0.06 -0.00 0.00 0.00 28 6 0.00 -0.08 0.04 -0.00 0.03 -0.02 -0.00 -0.00 0.00 29 6 0.02 0.03 -0.14 -0.01 -0.01 0.07 0.00 0.00 -0.01 30 6 -0.02 0.05 0.05 0.01 -0.02 -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 0.02 -0.03 -0.17 0.01 -0.03 -0.13 0.00 0.01 0.01 34 1 -0.04 0.02 -0.05 0.03 0.02 0.05 -0.23 0.16 -0.36 35 1 -0.02 0.04 0.00 0.04 0.05 0.03 0.10 0.66 0.21 36 1 0.01 0.01 -0.07 -0.04 -0.01 0.13 0.00 0.00 -0.03 37 1 -0.03 -0.01 0.15 0.02 0.00 -0.09 -0.00 0.00 0.01 38 1 0.01 0.00 -0.08 -0.00 0.01 0.02 -0.00 -0.00 0.00 39 1 0.06 -0.20 -0.13 -0.03 0.11 0.07 0.00 -0.01 -0.00 40 1 -0.06 -0.05 0.33 0.03 0.03 -0.19 -0.00 -0.00 0.01 41 1 -0.04 0.10 0.09 0.02 -0.04 -0.04 0.00 -0.00 0.00 42 1 0.42 -0.06 -0.32 0.66 -0.12 -0.44 -0.04 -0.02 0.13 43 1 -0.13 0.13 0.31 0.22 0.20 0.08 0.02 0.07 0.05 97 98 99 A A A Frequencies -- 1435.1984 1458.1988 1465.5394 Red. masses -- 4.5509 2.7185 3.2077 Frc consts -- 5.5230 3.4058 4.0592 IR Inten -- 15.4667 274.4468 176.2974 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.03 0.03 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.01 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 -0.03 -0.00 0.00 -0.02 0.03 -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 0.08 0.19 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.01 0.16 -0.02 0.02 -0.02 -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 -0.03 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 -0.01 -0.00 0.00 0.00 12 6 -0.04 -0.12 0.28 -0.00 0.02 0.01 0.00 -0.01 -0.00 13 6 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.00 -0.00 0.01 14 6 0.01 -0.01 0.02 0.01 -0.04 -0.01 -0.01 0.00 0.00 15 6 -0.01 -0.01 -0.01 0.01 0.13 0.00 0.00 -0.01 0.00 16 6 -0.00 0.01 -0.00 0.06 -0.03 0.09 0.01 0.00 0.01 17 6 0.01 -0.00 0.02 -0.09 -0.10 -0.12 -0.01 -0.01 -0.01 18 6 0.00 -0.00 0.00 -0.04 0.04 -0.06 0.00 0.01 0.00 19 6 -0.01 0.01 -0.01 0.13 -0.01 0.18 0.00 0.00 0.00 20 6 0.01 -0.00 0.01 -0.09 -0.03 -0.11 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.04 22 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.04 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 0.00 0.01 0.00 -0.12 0.02 25 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.12 -0.05 26 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.08 -0.16 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 0.04 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.11 -0.06 29 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.05 -0.10 -0.14 30 6 0.00 -0.00 -0.00 0.00 -0.01 -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 0.33 0.04 -0.00 0.05 0.03 -0.00 -0.00 0.00 33 1 0.00 -0.47 -0.27 0.01 -0.01 -0.06 -0.00 0.00 0.01 34 1 0.01 0.01 0.02 -0.26 -0.03 -0.42 -0.01 0.00 -0.02 35 1 0.02 0.04 0.02 -0.15 -0.21 -0.16 -0.00 -0.03 -0.01 36 1 -0.01 -0.01 0.02 -0.03 -0.00 0.11 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.09 38 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.05 -0.19 0.42 39 1 -0.00 0.00 0.00 -0.01 0.03 0.02 0.10 -0.40 -0.15 40 1 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.20 0.28 41 1 -0.00 0.00 0.00 -0.01 0.03 0.01 0.11 -0.44 -0.18 42 1 0.14 -0.00 -0.44 -0.16 0.17 -0.43 0.00 0.01 -0.06 43 1 -0.20 -0.02 0.19 -0.13 -0.41 -0.26 0.01 -0.03 -0.03 100 101 102 A A A Frequencies -- 1471.3465 1495.6375 1503.8386 Red. masses -- 1.4437 4.3963 3.5711 Frc consts -- 1.8414 5.7942 4.7583 IR Inten -- 53.2646 298.4425 40.6801 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 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.02 0.02 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 -0.01 -0.01 0.01 -0.10 -0.12 8 7 -0.02 0.04 0.04 -0.00 0.02 0.01 -0.02 0.24 0.21 9 7 0.00 0.00 -0.00 0.05 0.05 -0.20 -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 0.01 0.01 -0.01 0.11 0.11 12 6 -0.00 -0.03 -0.00 0.00 -0.02 -0.01 0.00 -0.20 -0.07 13 6 -0.02 -0.03 -0.09 -0.00 -0.00 0.00 0.01 -0.06 -0.02 14 6 -0.02 -0.02 -0.01 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.05 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.02 -0.01 0.04 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 17 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.00 18 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 6 0.05 -0.01 0.06 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.04 -0.01 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 0.03 -0.04 0.00 0.01 -0.01 22 6 -0.00 0.00 0.00 -0.03 0.00 0.09 -0.01 -0.01 0.02 23 6 0.00 -0.00 -0.00 0.04 -0.16 -0.15 -0.00 0.00 0.01 24 6 -0.00 0.00 0.00 -0.09 0.07 0.35 0.01 0.02 -0.03 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.05 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.02 0.03 -0.12 -0.00 -0.00 0.02 27 6 -0.00 -0.00 0.00 0.01 -0.08 0.02 -0.00 0.01 -0.01 28 6 -0.00 0.00 0.00 -0.03 0.04 0.09 0.00 -0.01 -0.00 29 6 0.00 0.00 -0.00 0.00 0.06 -0.05 -0.00 -0.00 0.01 30 6 0.00 -0.00 -0.00 0.02 -0.10 -0.05 -0.00 0.01 -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 -0.04 -0.02 -0.00 -0.02 -0.01 -0.01 -0.33 -0.11 33 1 -0.01 -0.01 0.05 -0.00 -0.00 0.03 -0.05 -0.02 0.31 34 1 -0.10 -0.01 -0.16 0.03 -0.01 0.05 -0.00 -0.00 0.00 35 1 -0.06 -0.11 -0.07 0.02 0.02 0.01 0.00 0.01 0.00 36 1 -0.01 -0.00 0.06 -0.02 0.02 0.07 -0.01 0.01 0.04 37 1 -0.00 0.00 0.00 -0.10 0.22 0.39 0.01 -0.02 -0.02 38 1 -0.00 -0.00 0.00 -0.07 -0.04 0.35 0.01 0.01 -0.05 39 1 -0.00 0.00 0.00 -0.09 0.21 0.26 0.01 -0.01 -0.02 40 1 -0.00 -0.00 0.00 -0.07 -0.00 0.35 0.01 0.01 -0.03 41 1 -0.00 0.00 0.00 -0.07 0.21 0.20 0.00 -0.00 -0.01 42 1 0.38 -0.25 0.46 0.03 -0.00 -0.06 0.08 0.05 -0.69 43 1 0.17 0.56 0.37 -0.00 -0.01 -0.01 -0.16 -0.21 -0.04 103 104 105 A A A Frequencies -- 1564.0706 1577.4021 1581.1580 Red. masses -- 3.6797 6.0194 6.4625 Frc consts -- 5.3037 8.8245 9.5192 IR Inten -- 74.0303 423.0468 1113.6817 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 -0.02 -0.00 0.00 0.01 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 4 8 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.01 5 1 0.00 -0.02 0.01 -0.00 0.03 -0.00 -0.00 0.01 -0.01 6 7 0.00 -0.01 -0.02 -0.01 0.02 0.04 -0.01 0.03 0.10 7 7 0.00 -0.01 -0.02 -0.00 0.03 0.03 -0.00 0.06 0.06 8 7 -0.00 0.01 0.01 -0.00 -0.00 0.02 -0.01 0.01 0.06 9 7 -0.01 0.02 0.03 -0.01 -0.03 0.03 -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 0.02 0.02 0.00 -0.06 -0.05 0.01 -0.12 -0.11 12 6 -0.00 -0.00 0.02 0.01 -0.02 -0.07 0.02 -0.04 -0.16 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.02 0.00 -0.04 -0.02 -0.02 0.01 -0.02 0.04 0.07 15 6 -0.03 -0.06 -0.03 0.09 0.26 0.09 -0.07 -0.22 -0.07 16 6 0.01 0.04 0.01 -0.05 -0.14 -0.06 0.06 0.10 0.07 17 6 0.01 -0.08 0.01 -0.01 0.26 -0.03 -0.01 -0.18 -0.00 18 6 0.01 0.06 0.01 -0.04 -0.23 -0.06 0.05 0.18 0.06 19 6 0.01 -0.02 0.01 0.02 0.08 0.02 -0.04 -0.05 -0.05 20 6 -0.00 0.05 -0.01 -0.00 -0.20 0.03 0.01 0.14 -0.01 21 6 -0.06 -0.07 0.18 0.04 0.05 -0.13 0.09 0.08 -0.25 22 6 0.05 0.06 -0.18 -0.04 -0.04 0.13 -0.07 -0.09 0.25 23 6 -0.01 0.06 0.04 -0.01 0.05 0.04 0.00 -0.01 -0.01 24 6 0.02 -0.11 -0.08 0.05 -0.03 -0.17 0.04 0.09 -0.15 25 6 -0.04 0.08 0.15 -0.04 0.08 0.13 -0.03 0.07 0.07 26 6 0.01 0.05 -0.11 0.00 0.03 -0.04 -0.00 0.00 0.01 27 6 0.03 -0.12 -0.05 0.02 -0.06 -0.05 0.01 -0.01 -0.04 28 6 -0.04 0.06 0.13 -0.02 0.00 0.11 -0.01 -0.04 0.09 29 6 0.02 0.05 -0.12 0.02 0.05 -0.12 0.01 0.05 -0.10 30 6 0.02 -0.10 -0.02 0.02 -0.09 -0.01 0.01 -0.07 -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 -0.06 -0.02 -0.00 0.14 0.05 -0.00 0.29 0.11 33 1 0.00 -0.03 -0.02 -0.01 0.08 0.10 -0.01 0.18 0.21 34 1 -0.02 0.04 -0.05 0.06 -0.16 0.14 -0.05 0.12 -0.12 35 1 -0.03 -0.04 -0.04 0.07 0.19 0.16 -0.04 -0.17 -0.12 36 1 0.09 -0.03 -0.26 -0.08 0.02 0.22 -0.10 0.03 0.31 37 1 0.03 -0.05 -0.11 0.04 -0.09 -0.16 0.02 -0.07 -0.09 38 1 -0.08 -0.03 0.46 -0.04 -0.01 0.26 -0.02 -0.00 0.09 39 1 -0.10 0.26 0.27 -0.06 0.18 0.15 -0.03 0.12 0.06 40 1 -0.07 -0.03 0.39 -0.06 -0.02 0.29 -0.05 0.00 0.22 41 1 -0.09 0.23 0.26 -0.07 0.17 0.20 -0.06 0.13 0.16 42 1 -0.03 0.01 -0.02 0.06 -0.02 0.01 -0.03 0.01 -0.02 43 1 -0.03 -0.02 0.01 0.03 0.03 -0.01 0.06 -0.03 -0.09 106 107 108 A A A Frequencies -- 1585.6739 1628.6462 1643.3178 Red. masses -- 4.8932 6.9218 7.8485 Frc consts -- 7.2489 10.8174 12.4877 IR Inten -- 41.0964 1.2769 140.0888 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 0.00 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 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.02 -0.06 -0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.01 -0.11 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.02 -0.03 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.03 0.02 -0.00 0.04 -0.00 -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 -0.01 0.21 0.19 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.03 0.09 0.29 0.00 -0.00 -0.00 0.00 -0.01 -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 0.04 0.00 -0.00 -0.01 0.02 -0.00 -0.02 15 6 -0.01 -0.03 -0.01 0.01 0.01 0.01 -0.12 0.05 -0.15 16 6 0.02 0.01 0.02 -0.01 -0.00 -0.02 0.25 -0.07 0.35 17 6 -0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.18 0.16 -0.27 18 6 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.12 0.05 0.16 19 6 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.20 0.04 -0.27 20 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.12 -0.22 0.18 21 6 0.05 0.05 -0.15 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 -0.04 -0.05 0.15 0.02 0.01 -0.07 0.01 0.01 -0.05 23 6 -0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.02 0.03 -0.09 -0.01 -0.09 0.07 -0.00 -0.00 0.02 25 6 -0.02 0.04 0.04 -0.02 0.35 -0.17 0.00 0.01 -0.01 26 6 -0.00 0.00 0.01 -0.00 -0.19 0.17 0.00 -0.01 0.00 27 6 0.01 -0.01 -0.02 -0.05 0.27 0.04 -0.00 0.01 0.00 28 6 -0.01 -0.02 0.05 0.03 -0.33 0.09 0.00 -0.01 -0.00 29 6 0.01 0.03 -0.05 0.00 0.16 -0.14 -0.00 0.00 -0.00 30 6 0.01 -0.04 -0.00 0.04 -0.24 -0.02 0.00 -0.01 -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 -0.50 -0.18 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.03 -0.32 -0.42 -0.00 0.00 0.00 0.00 0.01 0.01 34 1 -0.01 0.01 -0.02 0.01 -0.00 0.02 -0.30 -0.06 -0.45 35 1 0.00 -0.03 -0.01 -0.00 0.02 0.00 0.01 -0.25 0.05 36 1 -0.06 0.02 0.19 0.02 -0.01 -0.07 0.02 0.01 -0.11 37 1 0.01 -0.04 -0.06 -0.01 0.08 0.07 -0.00 0.01 0.02 38 1 -0.01 -0.00 0.04 0.09 -0.13 -0.36 0.00 -0.00 -0.01 39 1 -0.02 0.06 0.03 0.10 -0.18 -0.34 0.00 -0.01 -0.01 40 1 -0.02 0.00 0.11 -0.06 0.12 0.21 -0.00 0.01 -0.00 41 1 -0.03 0.06 0.08 -0.06 0.07 0.25 -0.00 0.00 0.01 42 1 0.00 -0.02 0.07 0.00 0.00 -0.00 -0.04 0.02 -0.02 43 1 -0.01 0.05 0.09 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1680.3763 2362.1143 3126.5935 Red. masses -- 5.9415 12.6802 1.0649 Frc consts -- 9.8845 41.6847 6.1332 IR Inten -- 30.2631 231.8369 9.2509 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 0.14 -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 -0.00 -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 -0.01 -0.01 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 0.07 -0.16 -0.23 0.00 -0.01 -0.01 -0.00 0.00 -0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.11 0.00 -0.00 -0.00 29 6 0.06 -0.02 -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 0.27 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 -0.01 0.02 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 0.05 0.14 -0.38 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.08 0.31 0.12 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 0.08 -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 -0.11 -0.40 -0.07 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.46 0.56 -0.53 112 113 114 A A A Frequencies -- 3159.4641 3220.4012 3230.7841 Red. masses -- 1.0882 1.1033 1.0890 Frc consts -- 6.3999 6.7419 6.6972 IR Inten -- 325.3336 1.0088 5.3794 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 0.01 -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 -0.06 -0.01 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.04 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 -0.02 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -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 0.00 -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 0.57 -0.47 0.67 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 -0.06 0.04 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.15 0.74 0.09 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.38 0.46 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.18 0.03 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.09 42 1 -0.00 -0.00 -0.00 0.24 0.86 0.16 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.21 0.25 -0.24 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3233.2944 3245.1136 3246.9599 Red. masses -- 1.0898 1.0962 1.0915 Frc consts -- 6.7125 6.8014 6.7800 IR Inten -- 0.8116 10.0463 6.7548 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 -0.09 -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 -0.01 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 -0.00 -0.00 27 6 -0.00 -0.01 0.01 0.00 0.04 -0.05 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 -0.07 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 30 6 0.00 0.03 -0.03 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 -0.00 -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 0.02 1.00 0.01 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 -0.01 -0.00 0.00 -0.03 -0.00 37 1 0.00 0.01 -0.01 0.01 0.06 -0.04 0.00 0.00 -0.00 38 1 0.03 -0.16 -0.02 0.12 -0.57 -0.08 -0.00 0.00 0.00 39 1 0.01 0.09 -0.11 -0.04 -0.48 0.59 0.00 0.00 -0.00 40 1 -0.16 0.81 0.11 0.02 -0.11 -0.02 -0.00 0.01 0.00 41 1 -0.03 -0.32 0.39 -0.01 -0.13 0.16 0.00 0.01 -0.02 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 -- 3247.7917 3250.9507 3286.2414 Red. masses -- 1.0959 1.0880 1.0976 Frc consts -- 6.8109 6.7750 6.9838 IR Inten -- 4.2913 21.9993 7.0054 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 -0.00 -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 -0.08 -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 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.01 0.04 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.00 0.05 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.14 -0.46 0.87 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.06 0.04 34 1 0.00 0.02 0.00 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 0.01 0.00 -0.00 0.99 0.11 -0.00 0.00 0.00 37 1 -0.00 -0.02 0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 38 1 -0.03 0.14 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 39 1 0.01 0.12 -0.15 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.09 -0.48 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.05 -0.52 0.64 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.03 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 -- 3286.5376 3312.1327 3822.8785 Red. masses -- 1.0942 1.1004 1.0663 Frc consts -- 6.9634 7.1126 9.1816 IR Inten -- 40.5180 2.3065 64.8721 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 0.20 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 0.00 -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 0.01 -0.01 -0.01 -0.03 0.06 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.11 0.86 -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 0.13 0.80 -0.57 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.02 0.10 0.01 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 0.00 -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 -- 5306.96677******************** X -0.19660 -0.59688 0.77787 Y 0.01106 0.79195 0.61049 Z 0.98042 -0.12862 0.14910 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01632 0.00277 0.00264 Rotational constants (GHZ): 0.34007 0.05778 0.05495 Zero-point vibrational energy 801878.2 (Joules/Mol) 191.65349 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.50 18.20 40.56 43.16 63.09 (Kelvin) 68.30 87.02 114.96 131.26 148.37 184.48 199.59 229.16 235.89 257.15 273.64 327.38 355.28 398.34 410.75 422.04 447.97 496.80 520.50 547.06 571.66 581.83 589.06 620.31 636.45 666.00 701.72 743.82 770.18 773.04 802.20 813.53 821.00 837.52 843.25 858.68 899.66 934.85 949.91 967.38 973.03 1004.62 1008.90 1049.30 1071.73 1115.10 1131.90 1152.44 1166.56 1217.82 1223.98 1240.48 1246.28 1254.16 1257.60 1296.45 1298.86 1309.88 1351.16 1368.53 1407.27 1415.58 1440.65 1447.28 1483.58 1492.62 1495.18 1516.33 1583.62 1666.48 1692.02 1697.23 1705.26 1751.43 1753.10 1785.00 1789.21 1791.98 1810.59 1842.82 1858.88 1877.96 1909.14 1918.70 1933.36 1957.37 1969.28 1987.24 1997.32 2003.37 2052.88 2064.93 2098.02 2108.58 2116.94 2151.89 2163.69 2250.35 2269.53 2274.93 2281.43 2343.26 2364.37 2417.69 3398.56 4498.47 4545.76 4633.44 4648.38 4651.99 4668.99 4671.65 4672.85 4677.39 4728.17 4728.59 4765.42 5500.27 Zero-point correction= 0.305419 (Hartree/Particle) Thermal correction to Energy= 0.330400 Thermal correction to Enthalpy= 0.331344 Thermal correction to Gibbs Free Energy= 0.246194 Sum of electronic and zero-point Energies= -1753.285807 Sum of electronic and thermal Energies= -1753.260826 Sum of electronic and thermal Enthalpies= -1753.259882 Sum of electronic and thermal Free Energies= -1753.345032 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.329 95.443 179.213 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.941 Vibrational 205.552 89.482 98.269 Vibration 1 0.593 1.987 7.622 Vibration 2 0.593 1.987 7.544 Vibration 3 0.593 1.984 5.953 Vibration 4 0.594 1.984 5.830 Vibration 5 0.595 1.980 5.077 Vibration 6 0.595 1.979 4.920 Vibration 7 0.597 1.973 4.441 Vibration 8 0.600 1.963 3.893 Vibration 9 0.602 1.955 3.633 Vibration 10 0.605 1.947 3.394 Vibration 11 0.611 1.925 2.973 Vibration 12 0.614 1.915 2.821 Vibration 13 0.621 1.892 2.558 Vibration 14 0.623 1.887 2.504 Vibration 15 0.629 1.868 2.342 Vibration 16 0.634 1.853 2.226 Vibration 17 0.651 1.799 1.898 Vibration 18 0.661 1.768 1.752 Vibration 19 0.678 1.716 1.553 Vibration 20 0.683 1.701 1.501 Vibration 21 0.688 1.686 1.455 Vibration 22 0.700 1.652 1.355 Vibration 23 0.724 1.585 1.188 Vibration 24 0.736 1.551 1.115 Vibration 25 0.750 1.512 1.038 Vibration 26 0.764 1.476 0.973 Vibration 27 0.770 1.461 0.947 Vibration 28 0.774 1.450 0.929 Vibration 29 0.792 1.402 0.855 Vibration 30 0.802 1.378 0.819 Vibration 31 0.821 1.332 0.758 Vibration 32 0.844 1.277 0.690 Vibration 33 0.872 1.212 0.617 Vibration 34 0.890 1.172 0.575 Vibration 35 0.892 1.168 0.571 Vibration 36 0.913 1.123 0.529 Vibration 37 0.921 1.106 0.513 Vibration 38 0.927 1.095 0.503 Vibration 39 0.939 1.070 0.481 Vibration 40 0.943 1.061 0.474 Vibration 41 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.573487-113 -113.241476 -260.748135 Total V=0 0.174388D+28 27.241517 62.725912 Vib (Bot) 0.639330-129 -129.194275 -297.480812 Vib (Bot) 1 0.170362D+02 1.231373 2.835341 Vib (Bot) 2 0.163781D+02 1.214263 2.795944 Vib (Bot) 3 0.734498D+01 0.865991 1.994017 Vib (Bot) 4 0.690223D+01 0.838990 1.931845 Vib (Bot) 5 0.471662D+01 0.673631 1.551092 Vib (Bot) 6 0.435569D+01 0.639057 1.471484 Vib (Bot) 7 0.341407D+01 0.533272 1.227905 Vib (Bot) 8 0.257741D+01 0.411183 0.946784 Vib (Bot) 9 0.225318D+01 0.352797 0.812344 Vib (Bot) 10 0.198892D+01 0.298617 0.687592 Vib (Bot) 11 0.159063D+01 0.201568 0.464128 Vib (Bot) 12 0.146625D+01 0.166209 0.382711 Vib (Bot) 13 0.126957D+01 0.103655 0.238675 Vib (Bot) 14 0.123154D+01 0.090449 0.208266 Vib (Bot) 15 0.112425D+01 0.050865 0.117120 Vib (Bot) 16 0.105225D+01 0.022121 0.050935 Vib (Bot) 17 0.866513D+00 -0.062225 -0.143278 Vib (Bot) 18 0.791529D+00 -0.101533 -0.233789 Vib (Bot) 19 0.695576D+00 -0.157655 -0.363015 Vib (Bot) 20 0.671496D+00 -0.172956 -0.398247 Vib (Bot) 21 0.650746D+00 -0.186589 -0.429636 Vib (Bot) 22 0.606836D+00 -0.216929 -0.499497 Vib (Bot) 23 0.535956D+00 -0.270870 -0.623702 Vib (Bot) 24 0.506063D+00 -0.295795 -0.681094 Vib (Bot) 25 0.475451D+00 -0.322894 -0.743491 Vib (Bot) 26 0.449466D+00 -0.347303 -0.799695 Vib (Bot) 27 0.439329D+00 -0.357210 -0.822507 Vib (Bot) 28 0.432320D+00 -0.364195 -0.838589 Vib (Bot) 29 0.403776D+00 -0.393859 -0.906895 Vib (Bot) 30 0.390060D+00 -0.408869 -0.941455 Vib (Bot) 31 0.366565D+00 -0.435848 -1.003578 Vib (Bot) 32 0.340637D+00 -0.467708 -1.076938 Vib (Bot) 33 0.313085D+00 -0.504338 -1.161280 Vib (Bot) 34 0.297285D+00 -0.526826 -1.213062 Vib (Bot) 35 0.295630D+00 -0.529251 -1.218646 Vib (Bot) 36 0.279418D+00 -0.553746 -1.275047 Vib (Bot) 37 0.273418D+00 -0.563173 -1.296754 Vib (Bot) 38 0.269546D+00 -0.569368 -1.311017 Vib (Bot) 39 0.261223D+00 -0.582989 -1.342382 Vib (Bot) 40 0.258411D+00 -0.587688 -1.353202 Vib (Bot) 41 0.251017D+00 -0.600297 -1.382234 Vib (V=0) 0.194410D+12 11.288718 25.993235 Vib (V=0) 1 0.175435D+02 1.244117 2.864686 Vib (V=0) 2 0.168857D+02 1.227519 2.826468 Vib (V=0) 3 0.786198D+01 0.895532 2.062038 Vib (V=0) 4 0.742032D+01 0.870423 2.004222 Vib (V=0) 5 0.524304D+01 0.719584 1.656902 Vib (V=0) 6 0.488430D+01 0.688802 1.586025 Vib (V=0) 7 0.395049D+01 0.596651 1.373839 Vib (V=0) 8 0.312546D+01 0.494914 1.139581 Vib (V=0) 9 0.280799D+01 0.448396 1.032470 Vib (V=0) 10 0.255081D+01 0.406677 0.936409 Vib (V=0) 11 0.216736D+01 0.335931 0.773510 Vib (V=0) 12 0.204916D+01 0.311576 0.717431 Vib (V=0) 13 0.186448D+01 0.270557 0.622980 Vib (V=0) 14 0.182917D+01 0.262254 0.603862 Vib (V=0) 15 0.173043D+01 0.238153 0.548368 Vib (V=0) 16 0.166501D+01 0.221416 0.509829 Vib (V=0) 17 0.150042D+01 0.176214 0.405747 Vib (V=0) 18 0.143623D+01 0.157223 0.362018 Vib (V=0) 19 0.135664D+01 0.132463 0.305008 Vib (V=0) 20 0.133720D+01 0.126197 0.290579 Vib (V=0) 21 0.132065D+01 0.120789 0.278126 Vib (V=0) 22 0.128629D+01 0.109338 0.251761 Vib (V=0) 23 0.123297D+01 0.090954 0.209428 Vib (V=0) 24 0.121141D+01 0.083290 0.191782 Vib (V=0) 25 0.118997D+01 0.075535 0.173925 Vib (V=0) 26 0.117232D+01 0.069048 0.158988 Vib (V=0) 27 0.116559D+01 0.066546 0.153227 Vib (V=0) 28 0.116098D+01 0.064826 0.149268 Vib (V=0) 29 0.114268D+01 0.057924 0.133375 Vib (V=0) 30 0.113415D+01 0.054671 0.125884 Vib (V=0) 31 0.111998D+01 0.049209 0.113307 Vib (V=0) 32 0.110501D+01 0.043365 0.099852 Vib (V=0) 33 0.108993D+01 0.037400 0.086117 Vib (V=0) 34 0.108170D+01 0.034108 0.078537 Vib (V=0) 35 0.108086D+01 0.033769 0.077756 Vib (V=0) 36 0.107278D+01 0.030510 0.070251 Vib (V=0) 37 0.106987D+01 0.029333 0.067542 Vib (V=0) 38 0.106803D+01 0.028582 0.065813 Vib (V=0) 39 0.106413D+01 0.026993 0.062153 Vib (V=0) 40 0.106283D+01 0.026463 0.060934 Vib (V=0) 41 0.105947D+01 0.025090 0.057771 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.264117D+08 7.421797 17.089318 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000443 -0.000000095 -0.000000282 2 9 -0.000000037 0.000001231 0.000000010 3 9 0.000000529 0.000000159 0.000000382 4 8 -0.000000340 0.000000181 -0.000000223 5 1 -0.000000382 0.000000342 -0.000000250 6 7 -0.000000297 0.000000147 -0.000000214 7 7 0.000000115 0.000000046 0.000000075 8 7 -0.000000092 -0.000000048 -0.000000094 9 7 0.000000040 -0.000000230 0.000000001 10 7 0.000000354 -0.000000817 0.000000193 11 6 -0.000000035 0.000000263 0.000000014 12 6 -0.000000335 0.000000062 -0.000000186 13 6 -0.000000024 -0.000000159 -0.000000017 14 6 -0.000000057 0.000000083 -0.000000043 15 6 0.000000072 0.000000326 0.000000056 16 6 -0.000000047 0.000000729 -0.000000025 17 6 0.000000069 0.000000942 0.000000077 18 6 0.000000316 0.000000832 0.000000226 19 6 0.000000470 0.000000844 0.000000313 20 6 0.000000363 0.000000315 0.000000290 21 6 0.000000045 -0.000000047 0.000000022 22 6 -0.000000100 -0.000000094 -0.000000031 23 6 -0.000000397 -0.000000249 -0.000000316 24 6 -0.000000141 -0.000000276 -0.000000068 25 6 -0.000000030 -0.000000431 -0.000000030 26 6 -0.000000193 -0.000000521 -0.000000192 27 6 -0.000000075 -0.000000741 -0.000000138 28 6 0.000000174 -0.000000632 0.000000059 29 6 0.000000336 -0.000000413 0.000000144 30 6 0.000000240 -0.000000397 0.000000121 31 6 0.000000214 -0.000000648 0.000000350 32 1 0.000000066 0.000000292 0.000000034 33 1 -0.000000509 0.000000012 -0.000000359 34 1 -0.000000273 0.000000697 -0.000000170 35 1 0.000000447 0.000001187 0.000000337 36 1 0.000000261 -0.000000013 0.000000179 37 1 -0.000000567 -0.000000305 -0.000000411 38 1 -0.000000416 -0.000000535 -0.000000292 39 1 -0.000000238 -0.000000744 -0.000000160 40 1 0.000000533 -0.000000442 0.000000374 41 1 0.000000360 -0.000000269 0.000000250 42 1 0.000000167 -0.000000241 0.000000113 43 1 -0.000000144 -0.000000344 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001231 RMS 0.000000360 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000170 RMS 0.000000022 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 --- 0.00044 0.00268 0.00414 0.00581 0.00653 Eigenvalues --- 0.00855 0.01124 0.01281 0.01519 0.01546 Eigenvalues --- 0.01654 0.01696 0.01728 0.01827 0.01866 Eigenvalues --- 0.02069 0.02136 0.02277 0.02331 0.02342 Eigenvalues --- 0.02432 0.02590 0.02627 0.02697 0.02745 Eigenvalues --- 0.02790 0.02837 0.03108 0.03337 0.03562 Eigenvalues --- 0.03733 0.04257 0.04348 0.04785 0.05494 Eigenvalues --- 0.05765 0.05830 0.06347 0.06596 0.07305 Eigenvalues --- 0.07446 0.08020 0.08148 0.09910 0.10347 Eigenvalues --- 0.10868 0.11035 0.11432 0.11479 0.11843 Eigenvalues --- 0.11847 0.11967 0.12054 0.12116 0.12868 Eigenvalues --- 0.13714 0.14653 0.15390 0.15500 0.16336 Eigenvalues --- 0.17018 0.17541 0.17675 0.18021 0.18993 Eigenvalues --- 0.19341 0.19610 0.20167 0.20990 0.21847 Eigenvalues --- 0.21942 0.22824 0.23928 0.24750 0.26085 Eigenvalues --- 0.27094 0.28106 0.28491 0.29007 0.29797 Eigenvalues --- 0.31265 0.31756 0.32431 0.34866 0.34974 Eigenvalues --- 0.35068 0.35601 0.35970 0.36629 0.36869 Eigenvalues --- 0.36895 0.36926 0.37182 0.37333 0.37422 Eigenvalues --- 0.37480 0.37836 0.38049 0.38473 0.38631 Eigenvalues --- 0.38965 0.39723 0.40883 0.42036 0.43403 Eigenvalues --- 0.43429 0.43555 0.44916 0.46234 0.46480 Eigenvalues --- 0.47555 0.47668 0.48152 0.48510 0.51616 Eigenvalues --- 0.52447 0.52609 0.52825 0.53507 0.53628 Eigenvalues --- 0.57991 0.62563 1.26024 Angle between quadratic step and forces= 84.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35887 -0.00000 0.00000 -0.00000 -0.00000 3.35887 R2 3.18188 -0.00000 0.00000 -0.00000 -0.00000 3.18188 R3 2.55220 -0.00000 0.00000 -0.00000 -0.00000 2.55220 R4 2.60029 0.00000 0.00000 0.00000 0.00000 2.60030 R5 1.82757 0.00000 0.00000 0.00000 0.00000 1.82757 R6 2.66596 -0.00000 0.00000 -0.00000 -0.00000 2.66596 R7 2.56889 0.00000 0.00000 0.00000 0.00000 2.56889 R8 2.49558 0.00000 0.00000 0.00000 0.00000 2.49558 R9 2.55400 -0.00000 0.00000 -0.00000 -0.00000 2.55400 R10 2.49499 -0.00000 0.00000 -0.00000 -0.00000 2.49499 R11 2.54394 -0.00000 0.00000 -0.00000 -0.00000 2.54394 R12 2.71905 -0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.53764 -0.00000 0.00000 0.00000 0.00000 2.53764 R14 2.52650 -0.00000 0.00000 -0.00000 -0.00000 2.52650 R15 2.19763 -0.00000 0.00000 -0.00000 -0.00000 2.19763 R16 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R17 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R18 2.92917 0.00000 0.00000 0.00000 0.00000 2.92917 R19 2.05534 -0.00000 0.00000 -0.00000 -0.00000 2.05534 R20 2.06438 -0.00000 0.00000 -0.00000 -0.00000 2.06438 R21 2.94836 -0.00000 0.00000 -0.00000 -0.00000 2.94836 R22 2.79025 -0.00000 0.00000 -0.00000 -0.00000 2.79025 R23 2.64007 -0.00000 0.00000 -0.00000 -0.00000 2.64007 R24 2.63682 0.00000 0.00000 0.00000 0.00000 2.63682 R25 2.62393 -0.00000 0.00000 -0.00000 -0.00000 2.62393 R26 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R27 2.64143 -0.00000 0.00000 -0.00000 -0.00000 2.64143 R28 2.61811 0.00000 0.00000 0.00000 0.00000 2.61811 R29 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R30 2.58863 0.00000 0.00000 0.00000 0.00000 2.58863 R31 2.60965 -0.00000 0.00000 -0.00000 -0.00000 2.60965 R32 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R33 2.65728 -0.00000 0.00000 -0.00000 -0.00000 2.65728 R34 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R35 2.77639 -0.00000 0.00000 -0.00000 -0.00000 2.77639 R36 2.64940 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R37 2.65117 0.00000 0.00000 -0.00000 -0.00000 2.65117 R38 2.62065 -0.00000 0.00000 0.00000 0.00000 2.62065 R39 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R40 2.64900 0.00000 0.00000 0.00000 0.00000 2.64900 R41 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R42 2.65067 0.00000 0.00000 0.00000 0.00000 2.65067 R43 2.70193 0.00000 0.00000 0.00000 0.00000 2.70193 R44 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 R45 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R46 2.04960 -0.00000 0.00000 0.00000 0.00000 2.04960 A1 1.55084 -0.00000 0.00000 -0.00000 -0.00000 1.55084 A2 1.90294 0.00000 0.00000 -0.00000 -0.00000 1.90294 A3 1.78723 -0.00000 0.00000 -0.00000 -0.00000 1.78723 A4 1.78475 0.00000 0.00000 0.00000 0.00000 1.78475 A5 1.91695 0.00000 0.00000 0.00000 0.00000 1.91695 A6 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A7 2.24792 -0.00000 0.00000 0.00000 0.00000 2.24792 A8 1.95545 0.00000 0.00000 -0.00000 -0.00000 1.95545 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A11 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A12 1.92481 -0.00000 0.00000 -0.00000 -0.00000 1.92481 A13 2.21985 -0.00000 0.00000 -0.00000 -0.00000 2.21985 A14 2.13853 0.00000 0.00000 0.00000 0.00000 2.13853 A15 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A16 1.88107 -0.00000 0.00000 -0.00000 -0.00000 1.88107 A17 1.91698 -0.00000 0.00000 0.00000 0.00000 1.91698 A18 1.92904 -0.00000 0.00000 -0.00000 -0.00000 1.92904 A19 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A20 1.91761 -0.00000 0.00000 0.00000 0.00000 1.91761 A21 1.82798 0.00000 0.00000 0.00000 0.00000 1.82798 A22 1.95612 0.00000 0.00000 0.00000 0.00000 1.95612 A23 1.95946 -0.00000 0.00000 -0.00000 -0.00000 1.95946 A24 1.90627 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A25 1.93854 0.00000 0.00000 -0.00000 -0.00000 1.93854 A26 1.87578 -0.00000 0.00000 0.00000 0.00000 1.87578 A27 2.08503 0.00000 0.00000 0.00000 0.00000 2.08503 A28 2.12787 -0.00000 0.00000 0.00000 0.00000 2.12787 A29 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 A30 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 A31 2.13398 -0.00000 0.00000 -0.00000 -0.00000 2.13398 A32 2.07552 -0.00000 0.00000 0.00000 0.00000 2.07552 A33 2.06524 -0.00000 0.00000 -0.00000 -0.00000 2.06524 A34 2.09051 -0.00000 0.00000 -0.00000 -0.00000 2.09051 A35 2.12665 0.00000 0.00000 0.00000 0.00000 2.12665 A36 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 A37 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 A38 2.14278 -0.00000 0.00000 -0.00000 -0.00000 2.14278 A39 2.07542 -0.00000 0.00000 -0.00000 -0.00000 2.07542 A40 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A41 2.08941 -0.00000 0.00000 -0.00000 -0.00000 2.08941 A42 2.14498 0.00000 0.00000 0.00000 0.00000 2.14498 A43 2.22101 0.00000 0.00000 -0.00000 -0.00000 2.22101 A44 2.04748 -0.00000 0.00000 0.00000 0.00000 2.04748 A45 2.01466 -0.00000 0.00000 0.00000 0.00000 2.01466 A46 1.96833 0.00000 0.00000 0.00000 0.00000 1.96833 A47 2.19500 -0.00000 0.00000 -0.00000 -0.00000 2.19500 A48 2.11839 0.00000 0.00000 -0.00000 -0.00000 2.11839 A49 1.95205 0.00000 0.00000 -0.00000 -0.00000 1.95205 A50 2.10120 -0.00000 0.00000 0.00000 0.00000 2.10120 A51 2.22986 -0.00000 0.00000 -0.00000 -0.00000 2.22986 A52 1.99804 -0.00000 0.00000 0.00000 0.00000 1.99804 A53 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A54 2.18571 0.00000 0.00000 -0.00000 -0.00000 2.18571 A55 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A56 2.07882 -0.00000 0.00000 0.00000 0.00000 2.07882 A57 2.08313 0.00000 0.00000 0.00000 0.00000 2.08313 A58 2.10367 0.00000 0.00000 -0.00000 -0.00000 2.10367 A59 2.10865 -0.00000 0.00000 -0.00000 -0.00000 2.10865 A60 2.07082 -0.00000 0.00000 0.00000 0.00000 2.07082 A61 2.08766 -0.00000 0.00000 -0.00000 -0.00000 2.08766 A62 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A64 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A65 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A66 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A67 2.08672 -0.00000 0.00000 -0.00000 -0.00000 2.08672 A68 2.09378 0.00000 0.00000 -0.00000 -0.00000 2.09378 A69 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A70 2.10482 0.00000 0.00000 -0.00000 -0.00000 2.10482 A71 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A72 2.09900 -0.00000 0.00000 0.00000 0.00000 2.09900 A73 3.14188 -0.00000 0.00000 -0.00000 -0.00000 3.14188 A74 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D2 3.07555 -0.00000 0.00000 -0.00000 -0.00000 3.07555 D3 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 D4 3.13064 0.00000 0.00000 -0.00000 -0.00000 3.13064 D5 -2.88275 -0.00000 0.00000 -0.00000 -0.00000 -2.88276 D6 -0.81811 0.00000 0.00000 -0.00000 -0.00000 -0.81811 D7 1.29514 -0.00000 0.00000 -0.00000 -0.00000 1.29514 D8 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D9 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D10 -0.01072 -0.00000 0.00000 0.00000 0.00000 -0.01072 D11 3.13056 -0.00000 0.00000 -0.00000 -0.00000 3.13056 D12 -0.01168 -0.00000 0.00000 0.00000 0.00000 -0.01168 D13 -3.03080 -0.00000 0.00000 -0.00000 -0.00000 -3.03080 D14 0.00515 0.00000 0.00000 -0.00000 -0.00000 0.00515 D15 -3.12730 0.00000 0.00000 0.00000 0.00000 -3.12730 D16 0.01485 0.00000 0.00000 -0.00000 -0.00000 0.01485 D17 -3.12644 0.00000 0.00000 0.00000 0.00000 -3.12644 D18 3.02157 0.00000 0.00000 0.00000 0.00000 3.02157 D19 -0.11972 0.00000 0.00000 0.00000 0.00000 -0.11972 D20 1.75486 0.00000 0.00000 0.00000 0.00000 1.75486 D21 -0.35503 0.00000 0.00000 0.00000 0.00000 -0.35502 D22 -2.44378 0.00000 0.00000 0.00000 0.00000 -2.44378 D23 -1.23875 0.00000 0.00000 0.00000 0.00000 -1.23875 D24 2.93456 0.00000 0.00000 0.00000 0.00000 2.93456 D25 0.84580 0.00000 0.00000 0.00000 0.00000 0.84580 D26 0.01282 0.00000 0.00000 0.00000 0.00000 0.01282 D27 -3.07378 0.00000 0.00000 0.00000 0.00000 -3.07378 D28 -0.01188 -0.00000 0.00000 -0.00000 -0.00000 -0.01188 D29 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D30 1.20704 0.00000 0.00000 0.00000 0.00000 1.20704 D31 -0.89115 -0.00000 0.00000 0.00000 0.00000 -0.89115 D32 -2.95704 -0.00000 0.00000 0.00000 0.00000 -2.95704 D33 -2.99505 0.00000 0.00000 0.00000 0.00000 -2.99505 D34 1.18995 -0.00000 0.00000 0.00000 0.00000 1.18995 D35 -0.87594 -0.00000 0.00000 -0.00000 -0.00000 -0.87594 D36 -0.89370 0.00000 0.00000 0.00000 0.00000 -0.89370 D37 -2.99189 -0.00000 0.00000 0.00000 0.00000 -2.99189 D38 1.22541 -0.00000 0.00000 -0.00000 -0.00000 1.22541 D39 -0.08503 -0.00000 0.00000 -0.00000 -0.00000 -0.08503 D40 -3.12106 -0.00000 0.00000 -0.00000 -0.00000 -3.12106 D41 1.93258 -0.00000 0.00000 -0.00000 -0.00000 1.93258 D42 -1.10344 0.00000 0.00000 -0.00000 -0.00000 -1.10344 D43 -2.24588 -0.00000 0.00000 -0.00000 -0.00000 -2.24588 D44 1.00128 -0.00000 0.00000 -0.00000 -0.00000 1.00128 D45 0.14507 0.00000 0.00000 0.00000 0.00000 0.14507 D46 -3.00552 0.00000 0.00000 0.00000 0.00000 -3.00552 D47 -1.89509 0.00000 0.00000 0.00000 0.00000 -1.89509 D48 1.23750 -0.00000 0.00000 0.00000 0.00000 1.23751 D49 2.30388 0.00000 0.00000 0.00000 0.00000 2.30388 D50 -0.84671 0.00000 0.00000 0.00000 0.00000 -0.84671 D51 -3.06594 0.00000 0.00000 0.00000 0.00000 -3.06594 D52 0.01347 0.00000 0.00000 0.00000 0.00000 0.01347 D53 -0.02615 0.00000 0.00000 -0.00000 -0.00000 -0.02615 D54 3.05325 0.00000 0.00000 0.00000 0.00000 3.05325 D55 0.01750 0.00000 0.00000 -0.00000 -0.00000 0.01750 D56 3.10867 -0.00000 0.00000 -0.00000 -0.00000 3.10867 D57 -3.01965 -0.00000 0.00000 -0.00000 -0.00000 -3.01965 D58 0.07152 -0.00000 0.00000 -0.00000 -0.00000 0.07152 D59 3.13623 -0.00000 0.00000 -0.00000 -0.00000 3.13623 D60 -0.04803 -0.00000 0.00000 0.00000 0.00000 -0.04803 D61 0.05471 -0.00000 0.00000 -0.00000 -0.00000 0.05471 D62 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12955 D63 -3.10513 0.00000 0.00000 0.00000 0.00000 -3.10513 D64 0.07862 0.00000 0.00000 -0.00000 -0.00000 0.07862 D65 0.07973 0.00000 0.00000 -0.00000 -0.00000 0.07973 D66 -3.01971 -0.00000 0.00000 -0.00000 -0.00000 -3.01971 D67 -0.03499 0.00000 0.00000 0.00000 0.00000 -0.03499 D68 3.06239 0.00000 0.00000 0.00000 0.00000 3.06239 D69 3.04968 0.00000 0.00000 0.00000 0.00000 3.04968 D70 -0.04033 0.00000 0.00000 0.00000 0.00000 -0.04033 D71 0.06211 0.00000 0.00000 -0.00000 -0.00000 0.06211 D72 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D73 -3.07063 0.00000 0.00000 0.00000 0.00000 -3.07063 D74 0.00846 0.00000 0.00000 -0.00000 -0.00000 0.00846 D75 0.00555 -0.00000 0.00000 0.00000 0.00000 0.00555 D76 3.13510 0.00000 0.00000 -0.00000 -0.00000 3.13510 D77 -3.12248 -0.00000 0.00000 0.00000 0.00000 -3.12248 D78 0.00707 0.00000 0.00000 0.00000 0.00000 0.00707 D79 -3.01358 0.00000 0.00000 0.00002 0.00002 -3.01356 D80 0.12537 0.00000 0.00000 0.00002 0.00002 0.12539 D81 0.14071 0.00000 0.00000 0.00002 0.00002 0.14073 D82 -3.00353 0.00000 0.00000 0.00002 0.00002 -3.00351 D83 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D84 0.01123 0.00000 0.00000 0.00000 0.00000 0.01123 D85 0.00353 -0.00000 0.00000 0.00000 0.00000 0.00353 D86 -3.12771 0.00000 0.00000 0.00000 0.00000 -3.12771 D87 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D88 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D89 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D90 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D91 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D92 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D93 3.13003 0.00000 0.00000 -0.00000 -0.00000 3.13003 D94 -0.00805 -0.00000 0.00000 -0.00000 -0.00000 -0.00805 D95 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D96 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D97 3.13716 -0.00000 0.00000 -0.00000 -0.00000 3.13716 D98 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D99 0.00117 -0.00000 0.00000 0.00000 0.00000 0.00117 D100 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D101 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D102 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D103 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D104 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D105 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D106 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.070670D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7774 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6838 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3506 -DE/DX = 0.0 ! ! R4 R(3,20) 1.376 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4108 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3206 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3515 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3203 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3462 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4389 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3429 -DE/DX = 0.0 ! ! R14 R(9,24) 1.337 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1629 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5501 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0876 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0924 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5602 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4765 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3971 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3953 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3885 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0836 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3978 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3854 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0907 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3698 -DE/DX = 0.0 ! ! R31 R(21,22) 1.381 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0847 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4062 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0823 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4692 -DE/DX = 0.0 ! ! R36 R(25,26) 1.402 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4029 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3868 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0849 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4018 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4027 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4298 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3856 -DE/DX = 0.0 ! ! R45 R(29,40) 1.085 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0846 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8563 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.0302 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.401 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2587 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.8332 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9247 -DE/DX = 0.0 ! ! A7 A(12,8,13) 128.7964 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0389 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2178 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2411 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5389 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2832 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1882 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5285 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.5413 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7772 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8348 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.5257 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.2908 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.8709 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.7356 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.0772 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2689 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.2209 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.0704 -DE/DX = 0.0 ! ! A26 A(15,14,21) 107.4744 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.4632 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9182 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3504 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7198 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2678 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.9185 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3295 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7776 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.848 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.0598 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.1214 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7721 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.9127 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.3246 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.7145 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.8983 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.2545 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.3121 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.4317 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7769 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.7642 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.3748 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.844 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3898 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7617 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4793 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2854 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.2318 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5371 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1079 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3548 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5312 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.817 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6492 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6143 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3939 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9914 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.342 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.7943 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.8636 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.5602 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9648 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4749 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.597 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1393 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2636 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0166 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9979 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.4681 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.2162 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0847 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3725 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.1697 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -46.8744 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.2062 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1914 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6576 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6143 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3678 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.6693 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.6522 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.295 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.1811 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.8511 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.132 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.1234 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.8597 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.5459 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.3414 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.0184 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -70.9749 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.1378 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.4608 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.7344 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.1145 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6809 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9719 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.1581 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -51.059 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -169.4259 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.6039 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.179 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -50.1879 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2054 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.4225 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.2106 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8721 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.8233 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 110.7287 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.2225 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -128.6797 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.3691 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 8.3121 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.2034 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -108.5806 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.9038 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 132.0028 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -48.5127 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -175.6653 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 0.7717 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.4985 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.9385 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 1.0029 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 178.1139 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.0131 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0979 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.6929 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.7517 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.1347 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.3099 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.911 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.5044 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.5681 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.0164 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0046 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.4618 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7339 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.3108 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.5585 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 179.9774 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9342 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.4847 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3181 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6279 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.9048 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4051 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -172.6641 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 7.1843 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 8.0633 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -172.0883 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.95 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6434 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.202 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.2046 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.9594 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0582 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1888 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9099 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0817 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.8806 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.3376 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.4613 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.054 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9589 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7458 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1591 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0671 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) 179.991 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9719 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.1042 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0554 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9555 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.8681 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.032 -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 0.547348D+01 0.139122D+02 0.464061D+02 x 0.194082D+00 0.493308D+00 0.164550D+01 y -0.430813D+01 -0.109502D+02 -0.365258D+02 z 0.337065D+01 0.856735D+01 0.285776D+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 0.652492D+03 0.966894D+02 0.107581D+03 aniso 0.104063D+04 0.154206D+03 0.171578D+03 xx 0.214524D+03 0.317891D+02 0.353702D+02 yx -0.604106D+02 -0.895193D+01 -0.996037D+01 yy 0.533052D+03 0.789902D+02 0.878884D+02 zx 0.131220D+02 0.194448D+01 0.216352D+01 zy -0.314259D+03 -0.465683D+02 -0.518143D+02 zz 0.120990D+04 0.179289D+03 0.199486D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.77202577 17.83369324 1.23814680 9 0.03604218 10.45279049 -9.57249691 9 5.55810260 19.13508749 -9.23226730 8 4.88597867 14.52249663 -2.70613315 1 3.09442018 14.18415631 -2.58027925 7 9.28476169 9.72495528 -7.04077667 7 9.20303144 13.59500535 -8.85784200 7 8.82446396 13.77414880 -6.33841062 7 3.15656336 22.10932068 -1.14125557 7 -0.83291447 34.45381945 5.01322319 6 9.47483135 11.13576858 -9.17915717 6 8.85866699 11.45500339 -5.29341141 6 8.17934242 16.15182709 -5.18788067 6 5.30179976 16.29007910 -4.65808352 6 3.82795934 15.59481283 -7.11516466 6 2.48175103 13.32636767 -7.22396887 6 1.32350705 12.65453521 -9.48054317 6 1.37985024 14.23071256 -11.59942562 6 2.77683749 16.44282834 -11.50203596 6 3.99735775 17.05648859 -9.30323016 6 4.53949327 18.87245720 -3.92617019 6 3.80784871 19.69255675 -1.55923346 6 2.89789369 20.42144167 2.87025888 6 2.66260192 22.54996151 1.29698752 6 1.91591966 25.08843380 2.13779474 6 1.66485353 25.67880214 4.70834953 6 0.95579068 28.08776315 5.45798399 6 0.49063875 29.94469379 3.62696793 6 0.74120856 29.37665362 1.05003530 6 1.45020767 26.96337172 0.32218833 6 -0.23920130 32.43122232 4.39177404 1 9.83879803 10.33227410 -11.02280579 1 8.56835548 11.14661183 -3.29768194 1 2.40066336 12.02640093 -5.64393487 1 0.25211169 13.69466544 -13.23922013 1 4.56119970 20.30940438 -5.38787513 1 2.56658372 20.31072494 4.88547023 1 2.03748140 24.27035366 6.15069659 1 0.76633287 28.54098271 7.44828221 1 0.37804822 30.82273078 -0.35743314 1 1.64910562 26.50019931 -1.66445623 1 8.74730276 17.64775929 -6.47785553 1 9.17906123 16.35571332 -3.39326716 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.547348D+01 0.139122D+02 0.464061D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.547348D+01 0.139122D+02 0.464061D+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 0.652492D+03 0.966894D+02 0.107581D+03 aniso 0.104063D+04 0.154206D+03 0.171578D+03 xx 0.213240D+03 0.315989D+02 0.351585D+02 yx -0.487152D+02 -0.721884D+01 -0.803204D+01 yy 0.646314D+03 0.957739D+02 0.106563D+03 zx 0.173537D+02 0.257155D+01 0.286124D+01 zy 0.403243D+03 0.597545D+02 0.664858D+02 zz 0.109792D+04 0.162695D+03 0.181023D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPFD\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\03-Apr-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1807535406,5.337688342 5,7.7606328009\F,-0.0650189197,7.3979952003,1.2335802305\F,2.940598082 6,10.1396845722,4.8571091159\O,2.6654979908,5.9103036072,5.0752354887\ H,1.7174527808,5.7311125614,5.0089424743\N,4.8662367848,6.1905578461,1 .5819128962\N,4.8242985197,8.2093877694,2.6032270989\N,4.6730369897,7. 2150090665,3.5059674999\N,1.8497515719,7.7181942376,8.7776372942\N,-0. 0314325374,9.146178392,15.999710527\C,4.939509779,7.5432849253,1.46911 91417\C,4.6895331392,6.0233596867,2.8799162093\C,4.3752400298,7.505711 0918,4.8833314966\C,2.864899655,7.3038532686,5.1675570902\C,2.03312435 5,8.0869264949,4.1049227791\C,1.2985202062,7.3797744693,3.1498940089\C ,0.6375978918,8.0898651845,2.156438633\C,0.6420382722,9.4872050575,2.1 213839999\C,1.4027635238,10.1811959236,3.0482784253\C,2.0949997155,9.4 76754774,3.9975105276\C,2.4991554502,7.8346336185,6.4959626141\C,2.164 1960512,7.1096794223,7.6225990572\C,1.7728201881,5.4942562052,9.386726 425\C,1.6383404387,6.8418999703,9.7650021719\C,1.2824997538,7.31314170 62,11.1103131563\C,1.2033744999,6.4328125177,12.198600695\C,0.86453114 ,6.9001146381,13.4595519204\C,0.6011905811,8.2643947329,13.6450281069\ C,0.6801378124,9.1546612292,12.5639714298\C,1.0193167969,8.6768739514, 11.3083217146\C,0.2523546204,8.7504971029,14.943620997\H,5.0900245421, 8.0523412474,0.5268249188\H,4.5706554163,5.0888386247,3.407275115\H,1. 273409512,6.2967688015,3.124860012\H,0.0100604989,9.9849841291,1.38490 59252\H,2.4963397535,8.9125061922,6.6177252686\H,1.6344362541,4.615744 8376,10.0035370311\H,1.4145978031,5.3759057967,12.0750005292\H,0.80584 07637,6.21728184,14.3004678861\H,0.4749190098,10.2094049353,12.7144328 021\H,1.0829763741,9.3550237536,10.4642737839\H,4.6650259958,8.5362951 731,5.0753748654\H,4.9393943727,6.8338981026,5.5343148366\\Version=ES6 4L-G16RevA.03\HF=-1753.5912261\RMSD=7.363e-10\RMSF=3.604e-07\ZeroPoint =0.3054193\Thermal=0.3304\Dipole=0.1940824,-4.3081277,3.3706548\Dipole Deriv=0.1901502,0.2444977,-0.2551127,0.1033002,-0.0040136,-0.4368486,0 .0932388,-1.0159429,1.4974323,-0.6436527,-0.0997473,-1.0964614,-0.5459 024,-0.0585114,-1.5790659,-0.6723554,-0.0072994,-1.8118348,-0.6219207, -0.7638675,0.350846,-0.284005,-0.8600279,0.2657937,-0.3364114,-0.96102 17,0.4659302,-0.4840399,-0.1657495,0.2460171,-0.0441381,-0.827887,-0.3 634679,0.122507,-0.306881,-0.2886531,0.1914625,0.0360591,0.0248544,0.0 284014,0.3565143,0.0902975,0.0078466,0.119747,0.1962145,-0.4020334,0.0 183647,0.0708597,-0.0761357,-0.5605329,0.0444736,0.270675,-0.0911304,- 0.9283069,-0.2901612,-0.0666843,0.067166,0.1423999,-0.6165093,-0.42616 54,-0.0947948,0.018745,-0.0396832,-0.3036502,0.0946904,-0.0095439,0.11 96758,-0.0948851,-0.0805023,0.3089555,-0.2600921,-0.8240832,-0.2538403 ,0.2374897,-0.1981592,0.0327605,-0.3228882,-1.152973,0.0821114,-1.0988 735,1.0390436,-0.4418419,0.0212128,0.1669311,0.0390132,-0.4187537,-0.2 376904,0.1113747,-0.099116,-1.0189403,0.046724,0.0354185,-0.0449432,0. 158548,0.5165698,-0.1981372,0.0284268,-0.1534126,0.3587535,0.1176752,0 .0031477,-0.0815071,-0.2497286,0.3894439,0.4225035,-0.2562913,0.218554 8,0.7759137,0.6395643,-0.2656013,-0.165706,0.0755193,0.068233,0.134350 1,-0.3380824,0.0405217,1.0037374,0.1111345,0.5676101,-1.1055642,-0.163 4294,0.9561736,-0.0863749,0.1066709,0.571863,-1.2503081,0.0770746,-0.5 965271,1.6034717,0.0264162,-0.0080356,-0.0437039,0.1542471,-0.5844758, 1.4403392,-0.2337955,-0.1118717,-0.0789941,0.0095395,0.0864948,-0.1774 17,-0.0550594,-0.0087808,-0.7404982,0.5506833,0.4592115,0.416943,0.585 0529,0.0950199,1.6825764,0.6990578,0.186446,1.7259073,0.0161832,-0.107 8878,0.2492898,-0.5372925,1.3924757,-2.8791716,0.2110008,-0.4532902,0. 7443118,-0.3750791,-0.6319736,0.7973956,0.7816811,-3.3304159,5.3902959 ,0.1136586,-0.5564221,0.5459196,0.554513,1.6630854,-1.6351855,-0.03672 89,1.9115994,-2.5862244,0.1555306,1.8964916,-2.2838879,-0.0702851,0.09 16504,-0.1196181,0.0011943,0.2703274,-0.7864067,-0.3566886,-0.6364596, 2.0914585,-0.014394,-0.1584776,0.4441175,-0.2524737,0.780085,0.4197257 ,0.2205153,0.4817734,-1.36102,-0.0885677,-0.4640674,0.6959078,0.035925 3,0.8372026,-1.8062079,-0.2316912,1.7865431,-3.0230724,0.1933532,0.007 6659,-0.3630484,-0.0351808,-1.666306,4.2653641,-0.2008964,0.3099094,0. 8149771,0.0386391,-0.0018999,-0.0826829,0.0181611,0.1411368,-0.0282501 ,0.00325,-0.0022186,0.3957032,-0.125281,-0.0925872,0.0984471,-0.029983 3,0.1415873,-0.218076,0.0003511,0.2072902,-0.5748367,-0.0868224,0.0265 659,-0.0837287,-0.0268585,-0.0442824,0.178953,-0.0239187,-0.2061228,0. 3038993,0.0139265,-0.0052699,0.1961538,0.0293826,0.2041732,-0.4281148, 0.0960554,-0.1105063,-0.5491502,-0.0795608,-0.0873269,-0.0198422,-0.02 34944,0.0767197,0.00663,-0.0562687,0.2546886,-0.0215635,-0.1389558,0.0 684856,0.0509773,0.0252125,-0.24699,-0.0681424,0.0347565,-0.2191182,-0 .2841168,0.2637667,-0.0358527,-0.268207,-0.0597117,0.1651826,0.400478, -0.1883441,0.2171432,1.1618684,0.157547,-0.0229021,0.0252328,-0.011612 8,0.0638003,0.0611055,0.0359718,0.0559756,0.0047656,0.1911448,-0.01921 63,-0.0067593,-0.0206284,0.1011394,0.0500295,-0.0029732,0.0382629,0.09 53154,0.1892288,0.0146865,0.017171,-0.0278616,0.0237632,-0.0974902,-0. 0246131,0.0120423,0.1685183,0.0651916,0.0395023,-0.0617876,0.0607189,0 .0606999,0.1241515,-0.1849526,0.2336543,-0.3999336,0.1505747,-0.020923 6,-0.004509,0.0558233,0.0157361,0.0997794,0.0223946,0.0109922,0.087517 1,0.1941932,-0.0461994,0.0660592,-0.0090852,0.2163884,-0.0741808,0.016 2221,0.0411923,0.154349,0.1369607,0.0594936,-0.0115267,0.0400076,-0.04 05793,-0.0526797,0.0185604,-0.0945559,0.2033189,0.1512095,0.0005798,0. 0259481,0.000991,0.0664607,0.068632,0.0192752,0.0808441,-0.034749,0.14 5108,0.0323908,0.0281143,0.0355795,-0.0085548,-0.0641968,0.0168636,-0. 02003,0.0602363,0.1503887,0.0024872,-0.0372842,-0.0007141,0.0729113,0. 1364491,0.0037992,0.0563959,0.1210709,0.1371061,-0.0022173,0.0218751,- 0.0459193,0.0361581,-0.0301974,0.0462396,0.0271584,0.0314462,-0.019621 8,0.0425547,0.0663928,0.0755801,0.0631766,0.0600969,0.0237846,0.019514 8,-0.0533095\Polar=214.5237309,-60.4106179,533.0521251,13.1219703,-314 .2586412,1209.9011073\Quadrupole=33.4425547,-85.0245592,51.5820044,-9. 1120288,31.69524,-20.6858398\PG=C01 [X(C21H13F2N5O1S1)]\NImag=0\\0.061 75545,-0.01386281,0.22920299,-0.07012017,0.03399560,0.32892563,-0.0002 0843,-0.00024178,0.00108454,0.12910453,-0.00047338,-0.00004473,0.00187 988,0.08927812,0.15163113,-0.00036512,-0.00030599,0.00177386,0.1412375 7,0.11450452,0.21100345,0.00034110,-0.00028684,-0.00179437,-0.00380593 ,-0.00215059,-0.00169263,0.14304357,0.00020166,0.00018561,-0.00116565, -0.00150754,-0.00093546,-0.00184408,0.08376946,0.14347743,0.00068307,0 .00023600,-0.00276976,-0.00109042,-0.00096797,-0.00242572,0.12121128,0 .07294771,0.15154239,-0.00259308,0.00018511,0.00001720,-0.00023255,0.0 0004428,0.00005911,0.00060644,-0.00011477,-0.00005252,0.61275385,-0.00 015422,-0.00217339,0.00272265,0.00051141,0.00058494,0.00074467,0.00011 576,0.00014239,0.00030253,0.11175565,0.35555381,0.00281715,0.00094030, -0.00721971,-0.00008471,0.00052840,0.00014168,-0.00053616,-0.00043895, -0.00052164,0.04126898,0.01491246,0.07248110,-0.00017777,-0.00010640,- 0.00168545,-0.00001464,-0.00015531,-0.00011235,0.00005695,-0.00001126, 0.00002936,-0.49967310,-0.09915188,-0.03516865,0.50244694,0.00050461,0 .00108869,-0.00039422,-0.00044304,-0.00022564,-0.00052326,0.00039263,0 .00037797,0.00031190,-0.04725415,-0.05353104,-0.00608847,0.09475770,0. 07182758,-0.00237297,0.00073498,-0.00436370,0.00018264,-0.00021846,0.0 0018825,0.00001082,-0.00008432,0.00013525,-0.03317942,-0.01012710,-0.0 0365137,0.03749044,0.00878005,0.01386011,-0.00001169,0.00004019,-0.000 08851,-0.00003370,-0.00003176,-0.00003890,0.00003573,0.00012723,0.0000 9934,-0.00044664,0.00012713,0.00027526,-0.00000713,0.00001034,0.000099 81,0.11279193,-0.00001968,0.00014032,-0.00000592,0.00002945,-0.0000741 2,-0.00004416,0.00046186,0.00024477,0.00041783,0.00007241,0.00028745,- 0.00034514,-0.00003232,0.00010603,0.00012439,0.01733499,0.50659802,-0. 00005991,-0.00045450,0.00037964,0.00030420,0.00042632,0.00046773,0.000 11620,-0.00042917,-0.00032465,0.00063468,0.00107408,0.00060006,0.00002 142,0.00000027,-0.00027799,-0.06474843,0.00206533,0.60028764,0.0000119 6,0.00010761,-0.00024347,-0.00021224,-0.00015788,-0.00024760,-0.000269 13,-0.00036499,-0.00049514,-0.00022521,0.00003152,0.00033704,0.0000468 9,0.00009899,0.00001326,0.03284339,0.00562269,0.00533395,0.11589740,-0 .00009024,-0.00033286,0.00035072,0.00034184,0.00030168,0.00042362,0.00 032956,-0.00010598,0.00005574,0.00000120,0.00050916,0.00043916,-0.0000 5420,0.00005179,0.00005069,-0.00549292,-0.07569583,0.00338875,0.006254 42,0.53817577,0.00002291,0.00024394,-0.00007998,-0.00006721,-0.0001507 6,-0.00019201,0.00079963,0.00042750,0.00023228,0.00081089,-0.00003688, -0.00096233,0.00010904,-0.00001815,-0.00001242,-0.00002150,-0.09155704 ,0.00083147,-0.05980702,0.07894882,0.56711505,-0.00004202,0.00043109,- 0.00013600,-0.00026128,-0.00045936,-0.00046868,0.00085180,0.00023819,0 .00051357,0.00202462,0.00095858,-0.00013337,0.00027805,0.00032780,-0.0 0033117,0.02147999,0.00195715,0.00880393,-0.07026988,-0.01235180,0.024 63596,0.17666376,0.00003875,-0.00020343,0.00003557,0.00000782,0.000159 68,0.00011067,-0.00006327,-0.00031625,0.00003830,-0.00013254,0.0003985 5,0.00031946,-0.00001336,-0.00004981,0.00000490,0.01003970,-0.00875015 ,-0.08173544,-0.01494158,-0.20643935,0.11049389,0.00308480,0.66941512, -0.00010185,-0.00073883,0.00030777,0.00034900,0.00055056,0.00056865,-0 .00045151,-0.00006514,-0.00049075,-0.00275081,-0.00168664,0.00070575,- 0.00041299,-0.00022065,0.00065074,0.01548517,0.00963746,-0.09529096,0. 01613039,0.04783986,-0.16228053,-0.11752548,0.08306675,0.81112645,0.01 161312,0.00706267,0.01005572,-0.00010324,-0.00022878,-0.00020621,-0.00 005043,0.00015715,0.00013191,0.00068658,0.00049688,0.00031776,-0.00024 283,0.00022005,0.00023597,0.00000943,0.00016808,-0.00038600,0.00012234 ,-0.00027191,0.00026728,0.00064625,-0.00023273,-0.00071740,0.12302238, -0.00149763,-0.03069970,0.01373426,-0.00056495,-0.00122486,-0.00097584 ,0.00121033,0.00072329,0.00147061,0.00050475,-0.00025044,-0.00053097,0 .00010076,0.00013135,0.00003300,0.00000033,-0.00009298,0.00007654,0.00 008797,-0.00003461,-0.00008517,-0.00028546,0.00009425,0.00018448,-0.00 188734,0.43014320,0.01167296,-0.03012767,-0.02616261,0.00116408,0.0016 6909,0.00180391,-0.00084907,-0.00123527,-0.00228962,-0.00061430,0.0020 9727,-0.00245862,0.00024689,-0.00051289,0.00148699,-0.00000388,-0.0000 5832,0.00031010,-0.00021908,0.00037921,-0.00029577,0.00026495,0.000279 51,0.00050048,-0.12596771,-0.04637327,0.59302341,-0.00001026,0.0000211 7,0.00006596,0.00003743,0.00006514,0.00006100,-0.00005259,-0.00004347, -0.00006798,-0.00002444,0.00003633,0.00000442,-0.00000530,-0.00001490, -0.00000490,-0.00000137,-0.00000048,0.00001320,-0.00000732,0.00001280, -0.00000520,-0.00000848,0.00000255,0.00001464,-0.00003851,0.00016388,- 0.00016068,0.09454752,0.00004176,-0.00004720,-0.00011161,-0.00004898,- 0.00008594,-0.00008027,0.00007103,0.00005865,0.00009084,0.00003250,-0. 00004418,-0.00000850,0.00000672,0.00001918,0.00000807,0.00000200,0.000 00108,-0.00001769,0.00001000,-0.00001682,0.00000711,0.00001211,-0.0000 0352,-0.00001970,0.00001028,-0.00024842,0.00013838,-0.10265969,0.16185 452,0.00009655,-0.00007397,-0.00025276,-0.00013436,-0.00023525,-0.0002 1988,0.00019233,0.00015829,0.00024645,0.00008725,-0.00012532,-0.000018 92,0.00001802,0.00005336,0.00001944,0.00000549,0.00000229,-0.00004863, 0.00002733,-0.00004687,0.00001959,0.00003327,-0.00000990,-0.00005455,- 0.00002486,-0.00062761,0.00050636,-0.27452018,0.38363981,1.04189814,0. 00000469,0.00000543,0.00003392,0.00004519,0.00007977,0.00014932,-0.000 07098,-0.00002250,-0.00005909,0.00021282,0.00005420,-0.00018383,0.0000 1909,0.00000396,-0.00005837,-0.08202628,-0.01180135,0.00470087,-0.0830 5064,0.01127533,0.02515118,0.00987392,-0.00580446,0.01768755,0.0000040 6,-0.00000941,-0.00001612,0.00000053,-0.00000076,-0.00000206,0.1733397 1,-0.00003772,-0.00024761,0.00009670,0.00008705,0.00018242,0.00016849, -0.00006246,-0.00024204,-0.00028419,-0.00029940,0.00063279,0.00092263, 0.00001938,0.00008510,-0.00007871,-0.01190630,-0.30027017,0.01816650,0 .01622896,-0.18081258,-0.14973565,-0.00508864,-0.01589672,-0.01132030, -0.00026759,0.00008415,0.00021127,0.00000522,-0.00000734,-0.00001972,0 .03651773,0.66547731,0.00000915,-0.00016468,0.00002892,-0.00001152,0.0 0015489,0.00012245,-0.00042558,-0.00027326,-0.00035393,-0.00002897,-0. 00005965,0.00040940,-0.00000521,0.00000511,-0.00004824,0.00450552,0.01 194021,-0.10644769,0.02763382,-0.11736149,-0.32791590,0.01765219,0.034 60200,-0.13026410,-0.00015421,0.00011295,-0.00007144,0.00000064,-0.000 00110,-0.00000299,-0.10040610,-0.09374620,0.89424271,0.00000882,0.0000 5310,0.00008036,0.00006431,-0.00002885,0.00001516,-0.00002936,-0.00008 067,-0.00004223,-0.00122681,0.00090743,0.00173673,0.00000314,0.0000101 6,-0.00022679,-0.08457910,-0.00797640,0.04472207,0.01719873,-0.0018218 0,0.00642835,-0.06993974,-0.00307509,0.00777230,0.00010289,-0.00004573 ,-0.00006044,0.00000142,-0.00000190,-0.00000511,0.00996260,-0.01552536 ,0.00761010,0.16289035,0.00005566,0.00055372,-0.00043015,-0.00041758,- 0.00049080,-0.00063736,0.00003784,0.00058639,0.00044173,0.00054627,-0. 00123084,-0.00047737,0.00024368,-0.00025180,-0.00016235,-0.00617819,-0 .11158672,0.03538302,-0.01233350,-0.09949949,0.04094472,0.00421065,-0. 30264270,-0.08867159,0.00048632,-0.00004157,-0.00058695,-0.00001627,0. 00002165,0.00006001,-0.00737757,-0.04024205,0.03631808,0.05248174,0.84 616552,-0.00000763,0.00045381,-0.00042869,-0.00025029,-0.00037513,-0.0 0046193,0.00038910,0.00039898,0.00056089,0.00115960,-0.00068673,-0.001 39619,-0.00001528,0.00024640,0.00039467,0.04325973,0.04320580,-0.39843 111,0.00348802,-0.01638811,-0.02748163,0.01275730,-0.08410547,-0.14287 811,0.00037659,-0.00006350,-0.00040766,-0.00001275,0.00001709,0.000046 90,0.01055636,0.11067880,-0.03302828,-0.08893194,-0.14916872,0.7464701 3,-0.00006684,-0.00176836,0.00058847,0.00059066,0.00096909,0.00091381, -0.00366532,0.00129897,-0.00171575,-0.01810292,-0.01370794,0.00079467, 0.00003484,-0.00101926,0.00088743,0.00582495,-0.00202261,-0.00165574,- 0.00901434,-0.00111177,0.00100867,-0.06133449,0.00237036,0.02713175,-0 .00143355,0.00054044,0.00249356,0.00002728,-0.00003733,-0.00010319,0.0 0440176,0.00049905,0.00089039,-0.00495584,0.00493993,-0.00082943,0.444 06502,-0.00002212,-0.00056620,-0.00031064,0.00008966,0.00055549,0.0006 4997,-0.00053836,-0.00135117,-0.00217702,-0.04890630,-0.02563023,0.003 61013,-0.00233966,-0.00717119,0.00147339,0.00043586,-0.00681023,-0.004 61691,-0.00283858,0.01374731,0.02586438,0.00535826,-0.12049750,-0.0367 6497,-0.00083645,0.00011875,0.00027635,0.00000593,-0.00000850,-0.00002 333,-0.00188224,-0.00530315,0.00717693,0.00527374,0.00753982,-0.028197 47,-0.00270898,0.68047366,0.00043516,0.00074009,-0.00066567,-0.0001494 3,-0.00017028,-0.00057572,-0.00130987,0.00100352,0.00083665,-0.0020842 5,-0.00075475,0.00103488,-0.00076946,-0.00105290,0.00019443,-0.0006943 5,-0.00292647,0.01049594,0.00225123,0.00183548,-0.03349264,0.03114911, -0.02238939,-0.22478020,-0.00072358,0.00040063,-0.00329248,-0.00002444 ,0.00003129,0.00008651,0.00099618,0.00736517,0.00080656,0.00100344,-0. 01366475,-0.01891088,0.05701544,-0.02646196,0.53747400,-0.00081566,-0. 00088609,0.00267505,-0.00081774,-0.00164176,-0.00250474,-0.00190041,0. 00192329,0.00564443,-0.09481745,0.00314252,-0.00181014,-0.00544546,-0. 04451059,-0.00348398,0.00006324,-0.00216650,0.00098845,-0.00136203,0.0 0115657,-0.00374435,-0.01359060,0.00637888,0.02682845,0.00935450,-0.00 209329,0.00724407,0.00006834,-0.00008449,-0.00023132,0.00014569,0.0018 3523,0.00068589,-0.00132136,-0.00313217,-0.00284668,-0.13165552,0.0046 7648,0.00801821,0.41504910,-0.00129659,-0.00153422,0.00483597,-0.00161 938,-0.00130606,-0.00312252,0.00123261,0.00380837,0.00184352,-0.038840 65,-0.21762283,-0.02001270,0.00112436,-0.01582024,-0.00041237,-0.00104 992,0.00090209,-0.00249642,-0.00011532,-0.00157417,0.00243337,0.009580 03,0.00035862,-0.00573291,-0.00179139,-0.00263811,-0.00066747,-0.00003 357,0.00004058,0.00011654,0.00040693,-0.00197945,-0.00099784,0.0015158 8,0.00218924,0.00050018,-0.02023472,-0.06780584,0.00429914,0.01612069, 0.49410751,0.00065343,-0.00340725,0.00210778,-0.00141037,-0.00000750,- 0.00042078,0.00198000,-0.00149759,-0.00322531,-0.00834789,-0.01639505, -0.06150524,0.00130753,-0.00256952,-0.00537428,-0.00000334,0.00347578, -0.00454551,0.00206006,-0.00244502,0.00324971,0.03723286,-0.00118604,- 0.02550737,-0.00228062,0.00136217,0.01584756,0.00010527,-0.00013555,-0 .00037510,-0.00043689,-0.00393723,-0.00356477,0.00173104,0.00389787,0. 00419874,-0.00140129,-0.00684946,-0.05404762,-0.02228366,0.05211135,0. 45327360,0.00036049,0.00182503,-0.00305926,0.00577508,0.00098520,-0.00 283446,-0.00938702,-0.03540659,-0.01095011,0.00326593,-0.00001973,-0.0 0062060,0.00143987,-0.00156956,0.00246923,0.00024583,0.00092990,-0.001 41061,-0.00178591,0.00000419,0.00171839,-0.00004795,-0.00002595,-0.003 76441,0.00056739,0.00112469,-0.00617204,-0.00010901,0.00014371,0.00039 319,-0.00026242,-0.00128288,-0.00109884,0.00047392,0.00116301,0.001435 58,-0.02980749,0.01612082,-0.02216230,-0.07598970,0.01509466,-0.019595 56,0.32648038,0.00033215,-0.00318877,-0.00069481,0.00099677,-0.0050297 9,0.00668068,-0.00941720,-0.03188234,-0.01287516,0.01511903,-0.0400728 9,0.02326098,0.00177438,0.00060324,0.00023849,-0.00002115,0.00017443,0 .00010355,0.00008375,0.00042806,-0.00022419,0.00082135,-0.00039098,0.0 0143232,-0.00049762,0.00123642,0.00592799,0.00002242,-0.00002719,-0.00 007673,0.00001244,0.00006601,-0.00019530,-0.00020349,-0.00042104,0.000 21684,0.00556742,-0.00125612,0.00063077,0.00847939,-0.08190485,-0.0120 1444,0.06945602,0.64546614,-0.00062890,0.00019628,-0.00293142,-0.00349 626,0.00169562,0.00281881,-0.01247227,-0.03332321,-0.00116317,0.001721 53,0.00346343,0.00012788,0.00070384,-0.00010507,0.00224062,-0.00037013 ,0.00008522,-0.00071911,0.00093974,-0.00054497,0.00038139,0.00405952,- 0.00165414,-0.00193406,0.00274948,0.00182531,-0.00379741,-0.00009162,0 .00012190,0.00033287,-0.00002961,-0.00026121,-0.00009470,0.00062086,0. 00073669,0.00101199,-0.00900202,0.00516540,-0.00092963,-0.04669311,0.0 1738828,-0.06882994,0.21405093,0.05015927,0.40030552,0.00007196,0.0005 4617,0.00033507,-0.01368597,0.00666854,-0.02797585,0.00225815,0.000774 99,-0.00675460,-0.00210319,-0.00191473,-0.00299205,-0.00015845,-0.0000 0154,0.00038895,-0.00005314,0.00014846,-0.00013364,-0.00011297,0.00022 649,-0.00029016,-0.00103786,-0.00011783,0.00001523,0.00012347,-0.00024 703,-0.00128209,0.00000362,-0.00000484,-0.00001296,0.00018931,-0.00005 761,-0.00031317,-0.00032349,-0.00010818,0.00011093,-0.00057893,-0.0005 9602,0.00081970,-0.00148477,-0.00413871,-0.01821820,-0.13650558,-0.046 70357,-0.10206330,0.30891138,-0.00008446,0.00088884,0.00043339,-0.0156 8547,0.01326372,-0.02345251,-0.00086925,-0.00489224,0.00057837,0.00021 207,-0.00109124,0.00130054,0.00058720,0.00013741,0.00232028,0.00005978 ,-0.00001762,-0.00014539,0.00005196,-0.00044887,0.00021086,0.00030211, 0.00028899,0.00018903,-0.00012605,-0.00071435,-0.00095914,0.00000887,- 0.00001225,-0.00003293,-0.00011758,-0.00007204,0.00008368,-0.00020295, 0.00029960,0.00010746,0.00119501,-0.00092323,0.00121141,0.00891720,0.0 1232400,0.01181948,-0.08069202,-0.17511526,-0.09936558,0.01505070,0.75 891845,-0.00021180,-0.00037292,0.00085368,-0.02575525,0.00738049,-0.03 404694,-0.00399972,0.00402330,-0.00057229,-0.00359815,-0.00326480,-0.0 0372077,-0.00043214,0.00025070,0.00097551,-0.00003887,-0.00009691,-0.0 0003721,0.00041799,-0.00031567,-0.00014583,-0.00005600,0.00031686,0.00 043901,-0.00010059,-0.00039128,0.00131590,0.00003079,-0.00004051,-0.00 011110,0.00032433,0.00013861,0.00041474,-0.00029580,0.00020984,-0.0000 7960,0.00167979,-0.00136898,0.00024632,-0.01069724,-0.00038005,-0.0242 0742,-0.10980726,-0.06023913,-0.18671638,0.27388375,-0.01010652,0.4955 2793,-0.00026837,-0.00041217,-0.00014162,-0.11789634,-0.06508315,-0.10 220710,0.00243207,0.00156604,0.00340760,0.00211942,-0.00028640,0.00187 961,-0.00061256,0.00124331,-0.00155334,0.00000908,-0.00022498,0.000034 32,0.00062586,-0.00034744,-0.00009075,0.00033242,-0.00004474,-0.000038 27,-0.00001759,0.00006705,0.00121042,0.00000550,-0.00000756,-0.0000203 4,0.00010641,0.00017886,0.00048170,0.00000812,0.00017079,0.00008946,0. 00066384,0.00110569,-0.00026605,-0.00225928,-0.00292432,0.00046676,-0. 02388234,-0.01054084,-0.03192608,-0.12067089,0.07813804,-0.09825606,0. 31636582,0.00083433,0.00060909,-0.00192604,-0.06271092,-0.13488025,-0. 08113298,-0.00098316,0.00012284,-0.00577834,0.00009567,-0.00065227,0.0 0096463,0.00064776,-0.00010387,-0.00031203,0.00001165,0.00012778,-0.00 060257,0.00005036,-0.00020995,0.00004763,-0.00005778,-0.00008843,-0.00 031143,0.00042299,0.00116305,-0.00293755,-0.00007384,0.00009747,0.0002 6702,-0.00005767,-0.00019573,-0.00044160,0.00008085,0.00049730,0.00044 116,-0.00109196,-0.00240831,0.00162449,0.00727525,-0.00012539,-0.00612 995,0.01178143,0.05904937,0.02160963,0.03611403,-0.18869109,0.06729419 ,-0.00734143,0.67223742,0.00037323,0.00074216,-0.00144005,-0.10285816, -0.08239185,-0.17517836,0.00139850,0.00051129,0.00269899,0.00087218,-0 .00053973,0.00171444,0.00004065,0.00085095,-0.00092196,0.00016321,0.00 003005,-0.00024670,0.00021158,-0.00045559,0.00036259,0.00071468,-0.000 01897,-0.00051056,0.00028447,0.00061200,-0.00247306,-0.00005111,0.0000 6692,0.00018392,-0.00040727,-0.00012651,-0.00001453,-0.00027826,0.0007 0504,0.00033148,-0.00157749,0.00039148,-0.00122384,-0.00065326,-0.0020 4369,0.00310270,-0.02898941,-0.02677788,-0.03974443,-0.09713826,0.1224 6537,-0.20574767,0.25116822,-0.04310672,0.48847371,-0.00008738,-0.0004 3804,-0.00023741,-0.00200267,-0.03282713,-0.00883834,0.00612277,0.0024 0141,-0.00196605,0.00039649,0.00011291,-0.00072016,-0.00024680,-0.0000 0193,0.00031782,0.00002765,-0.00008158,0.00006553,0.00013719,-0.000137 70,0.00002318,0.00018840,0.00002127,-0.00021637,-0.00011603,0.00029144 ,0.00050357,-0.00000369,0.00000499,0.00001356,0.00014152,-0.00003232,0 .00018250,-0.00005274,-0.00011879,-0.00017333,0.00021249,0.00114218,-0 .00105436,-0.00390282,-0.00110078,0.00351858,-0.00258894,-0.00918253,- 0.00950814,0.01562970,0.01065569,0.01023998,-0.07822401,0.04326090,-0. 02535192,0.35775151,-0.00132307,-0.00018563,0.00432562,-0.01038513,-0. 02872504,-0.01224649,0.00082542,-0.00099281,0.00957738,0.00152095,0.00 041673,0.00344172,-0.00082729,0.00081616,-0.00185766,-0.00003553,-0.00 044678,0.00082037,0.00006509,0.00000382,-0.00024590,-0.00074775,0.0005 2716,0.00115402,-0.00060401,-0.00299937,0.00470313,0.00015644,-0.00020 761,-0.00056605,0.00004733,0.00047987,0.00069513,-0.00019045,-0.000613 43,-0.00060014,0.00263712,0.00158211,-0.00025754,-0.00705859,-0.003595 58,-0.00465988,-0.01239743,-0.04618365,-0.01808944,0.03836602,-0.03075 848,0.05145604,-0.01105812,-0.30926267,-0.00066708,-0.01563905,0.61835 323,0.00011307,-0.00015428,-0.00126648,-0.00862636,-0.03988477,-0.0032 8278,-0.00397564,0.00286291,0.00224224,-0.00032709,0.00029715,-0.00163 124,-0.00012130,-0.00011665,0.00062898,-0.00003821,0.00011385,-0.00002 610,0.00001687,0.00002940,0.00003114,0.00050359,-0.00034479,-0.0004819 2,0.00015279,0.00092548,-0.00123482,-0.00004206,0.00005565,0.00015171, -0.00007147,-0.00005451,-0.00010770,0.00021441,0.00003576,0.00010940,- 0.00061786,0.00027386,-0.00088636,-0.00027649,-0.00076403,0.00279759,- 0.00639036,-0.01614548,-0.00891541,0.00844855,0.01788521,0.01667861,-0 .02272672,0.05484081,-0.08926777,0.29569930,-0.01479927,0.48205667,0.0 0013612,-0.00032196,-0.00165193,0.00482092,0.00404753,-0.00182451,-0.0 3360815,0.00395991,-0.03831465,-0.00088172,-0.00007004,-0.00085578,0.0 0043387,-0.00033277,0.00034572,-0.00006003,0.00017587,-0.00012731,-0.0 0007689,0.00015459,0.00025867,0.00057126,-0.00016885,-0.00055121,0.000 14738,0.00113094,-0.00047961,-0.00004956,0.00006622,0.00017990,-0.0001 0944,-0.00010605,-0.00030112,0.00021489,0.00027110,0.00035665,-0.00146 825,-0.00067873,0.00050128,0.00312391,0.00098153,0.00029962,0.01386659 ,0.03849003,0.00220801,-0.02063858,0.00309026,-0.02770809,0.01063976,- 0.05227240,0.01000776,-0.14224884,-0.06201225,-0.12741589,0.28950655,0 .00185549,0.00007666,-0.00919369,0.00227670,-0.00027789,0.00287864,-0. 00397685,0.01785135,-0.01540792,-0.00004727,-0.00173900,-0.00503884,0. 00081954,-0.00012751,0.00272442,0.00012255,0.00098734,-0.00158237,-0.0 0050716,-0.00018477,0.00066061,0.00248143,-0.00145389,-0.00238039,0.00 109425,0.00612094,-0.00911757,-0.00031119,0.00041322,0.00112545,-0.000 00606,-0.00111074,-0.00112539,0.00023489,0.00141398,0.00137914,-0.0053 3320,0.00009684,-0.00277601,0.00319269,-0.00078082,0.02005966,0.001676 70,-0.01487517,0.00150330,0.00545932,0.00392202,0.00617902,-0.01591565 ,-0.02605839,-0.02569105,-0.07880314,-0.12339628,-0.10135349,0.0101234 4,0.28130985,0.00047232,-0.00018391,-0.00161523,-0.00217528,0.00404992 ,0.00259416,-0.03569432,0.00233938,-0.04107008,-0.00064708,0.00014486, -0.00162840,0.00033495,-0.00042279,0.00060322,0.00001231,-0.00011657,- 0.00014478,0.00057868,-0.00027679,-0.00010269,-0.00005440,0.00058407,- 0.00062848,0.00020830,0.00116783,-0.00104929,-0.00005352,0.00007102,0. 00019286,0.00005345,-0.00001706,0.00000566,-0.00000768,-0.00007838,-0. 00009723,-0.00175647,-0.00046626,0.00012827,0.00149418,0.00218483,0.00 369099,0.00449117,0.05997660,0.01362440,-0.02893096,0.00315247,-0.0389 1107,0.00460712,-0.06867880,0.01930422,-0.12095433,-0.08071202,-0.1973 4495,0.29186385,-0.00812711,0.44353347,-0.00058987,0.00017372,0.004758 33,0.00113956,-0.00098012,0.00015411,-0.10418047,-0.05635875,-0.069576 49,-0.00087690,0.00333009,-0.00092349,-0.00050289,-0.00025013,-0.00068 204,0.00001525,-0.00044605,0.00015974,-0.00194611,0.00057564,-0.000216 48,-0.00188102,0.00066552,0.00109850,-0.00021778,-0.00282996,0.0030952 3,0.00013478,-0.00018009,-0.00048896,0.00021585,-0.00000982,0.00065912 ,-0.00010824,-0.00053028,-0.00071924,0.00360013,0.00284111,0.00124637, 0.00084166,0.01401377,-0.00822072,-0.06910118,-0.03679053,-0.01137117, 0.00934895,-0.01793010,0.01178589,-0.00092671,0.01947699,-0.00226588,- 0.02457207,-0.00926213,-0.01970774,-0.11422140,0.07943112,-0.10147774, 0.30326510,-0.00110202,-0.00016414,0.00544130,-0.00097296,0.00070020,- 0.00283884,-0.06832381,-0.11607114,-0.05422556,0.00028663,0.00150819,0 .00328091,-0.00002981,-0.00044159,-0.00157556,-0.00009475,-0.00089103, 0.00128905,0.00081718,0.00002784,-0.00115883,-0.00173380,0.00045197,0. 00067966,-0.00045293,-0.00344932,0.00515002,0.00017645,-0.00023511,-0. 00063958,-0.00015609,0.00074170,0.00093580,0.00032679,-0.00129309,-0.0 0142735,0.00243464,0.00233640,0.00059162,-0.00486901,-0.01589497,0.002 79203,0.02085396,-0.31048244,0.05143066,-0.04437881,-0.02924005,-0.059 08927,0.01620506,-0.04638026,0.03809231,0.00691275,0.03912734,0.009552 17,0.06290967,-0.14310024,0.09748171,0.00259466,0.61592660,-0.00104496 ,-0.00018398,0.00600740,-0.00183038,-0.00400980,-0.00149403,-0.0692614 7,-0.05120378,-0.10547304,-0.00191418,0.00398534,0.00085147,-0.0007943 1,-0.00036754,-0.00142757,-0.00018225,-0.00075834,0.00075586,0.0010851 2,-0.00046282,-0.00115730,-0.00125722,0.00025990,0.00181919,-0.0006978 8,-0.00368728,0.00550159,0.00017775,-0.00023649,-0.00064340,0.00001473 ,0.00067528,0.00075174,-0.00010852,-0.00061173,-0.00087791,0.00500348, 0.00263860,0.00075934,-0.00611103,0.01720144,-0.00973059,-0.01512631,- 0.00559027,-0.07953937,0.01630542,-0.01835817,0.02347392,-0.00223540,0 .03723560,-0.00738462,-0.02462741,-0.02157057,-0.03523010,-0.10088900, 0.11944130,-0.19163684,0.21534517,-0.07999172,0.41132930,0.00008444,-0 .00339394,-0.00224372,-0.00056761,0.00062038,0.00010197,0.00095802,-0. 00110462,-0.00029294,0.00363733,-0.00705858,-0.00463782,0.00122768,-0. 00033521,-0.00187274,0.00004515,-0.00051916,0.00116298,-0.00030055,0.0 0065521,-0.00069687,-0.00623403,0.00007970,0.00346565,-0.01020168,-0.0 0399780,0.02170381,0.00002096,-0.00003245,-0.00009304,0.00007372,0.000 75922,0.00067817,0.00002437,-0.00102198,-0.00109453,-0.01031442,0.0067 0240,0.02870918,-0.07561732,0.02123629,0.03927629,0.00330795,-0.013596 64,-0.00409001,-0.00333933,0.00337702,-0.00398019,0.00290839,-0.003540 44,0.00024778,0.00161800,0.00151602,-0.00023449,0.00018182,0.00271810, -0.00004054,-0.00223238,0.00280349,-0.00087150,0.19290254,-0.00684594, -0.01879821,0.02207380,-0.00016982,-0.00095819,-0.00103307,-0.00177522 ,-0.00075572,0.00273009,0.00493538,-0.02291881,-0.02324772,0.00223812, 0.00081319,-0.00168806,-0.00006853,-0.00060498,0.00121410,-0.00005012, 0.00055416,-0.00099667,-0.00320536,0.00160615,0.00286248,-0.00106370,0 .01425170,0.00949949,0.00011844,-0.00015583,-0.00042858,-0.00004219,0. 00085561,0.00082453,-0.00015064,-0.00156672,-0.00089366,0.00610619,0.0 0389044,0.00247136,0.00091317,-0.10180171,-0.04221990,-0.00166096,0.00 762132,0.00540393,0.00361794,-0.00132329,0.00152703,-0.00177938,0.0032 5743,0.00142506,-0.00197735,-0.00272492,0.00113660,0.00086879,0.000705 10,-0.00043827,0.00159464,-0.00225302,0.00283720,0.02793611,0.65290417 ,-0.00163761,0.01759407,0.00349821,0.00149698,0.00103908,0.00196413,0. 00082965,0.00162942,-0.00706104,0.00011403,0.00832731,0.00866236,-0.00 036719,-0.00043869,0.00181543,-0.00019264,-0.00082342,0.00226380,-0.00 057036,0.00163203,-0.00136183,-0.00030106,0.00167274,0.00485454,0.0253 6936,0.01348290,-0.09303288,-0.00018381,0.00023255,0.00065309,-0.00004 548,0.00142335,0.00068854,-0.00026835,-0.00302733,-0.00242156,0.021228 01,0.00128061,-0.02103887,0.04936680,-0.06089701,-0.18286303,-0.011644 65,0.01718122,-0.03719221,-0.00309965,-0.00367133,0.00198946,0.0014040 7,-0.00404892,-0.00360585,0.00176375,0.00342873,-0.00013071,0.00074233 ,-0.00641550,-0.00011408,0.00253245,0.00573980,0.00516874,-0.14628767, -0.05497960,0.59857857,-0.03885447,0.00852634,-0.00108391,0.00046727,0 .00000445,0.00053335,0.00064526,-0.00057394,-0.00086212,-0.00186944,0. 00164999,-0.00195100,-0.00045756,-0.00043770,-0.00011288,-0.00001883,0 .00010001,0.00004956,-0.00013533,0.00012683,-0.00005346,-0.00028615,-0 .00010425,-0.00003646,-0.07529374,0.02597189,0.04262206,-0.00006534,0. 00007999,0.00025020,0.00003053,-0.00006295,-0.00001058,0.00006455,-0.0 0002310,0.00001438,0.00029505,-0.00003957,0.00017084,0.00823754,-0.009 04425,0.01487930,-0.00406559,0.00741858,-0.00049555,-0.00176997,-0.002 12147,0.00088404,0.00119291,-0.00139191,-0.00171717,0.00105472,0.00054 270,0.00023607,0.00027855,-0.00016418,-0.00039802,0.00021837,0.0006301 0,0.00082702,-0.06689634,-0.03665191,0.05931274,0.16267103,0.00070609, -0.10615622,0.01173164,-0.00002308,-0.00055894,-0.00024845,0.00136942, -0.00025148,0.00234318,-0.00135084,-0.00122675,0.00229109,0.00001199,0 .00026380,-0.00176918,0.00000682,-0.00000980,0.00004563,-0.00002834,0. 00005435,-0.00003150,0.00072245,0.00019546,-0.00002967,0.03793837,-0.1 3501161,-0.13719745,-0.00001724,0.00002034,0.00008929,-0.00002163,0.00 001903,-0.00006743,-0.00008707,-0.00016973,-0.00009765,0.00187118,-0.0 0008052,-0.00279916,0.00586200,0.01212599,0.00054911,-0.00107861,0.003 69039,-0.00082175,-0.00142271,-0.00111865,-0.00005227,0.00053711,-0.00 027477,-0.00051271,0.00056174,-0.00118425,0.00054509,0.00140133,0.0027 5375,0.00091541,-0.00292232,-0.00189633,-0.00249007,-0.04004079,-0.183 35064,0.11717996,0.01860943,0.45221469,-0.00037920,-0.02063200,-0.0388 1315,-0.00077429,-0.00050509,-0.00106234,-0.00014025,0.00026297,0.0021 2994,0.00042243,0.00223274,0.00240310,-0.00050925,-0.00052651,-0.00181 298,0.00004414,0.00051137,-0.00114407,0.00028840,-0.00080295,0.0009648 9,0.00123813,-0.00100573,-0.00180964,0.04462219,-0.09310224,-0.2277158 4,0.00026364,-0.00030678,-0.00093129,0.00002671,-0.00081604,-0.0003698 0,0.00025637,0.00158923,0.00130043,-0.00735984,-0.00164213,0.00222176, 0.00599367,0.01395063,-0.03974237,0.00695394,-0.00994813,0.00171595,0. 00156335,0.00248568,-0.00125818,-0.00144664,0.00196702,0.00210949,-0.0 0093258,-0.00183360,0.00022659,-0.00071864,0.00321784,-0.00016979,-0.0 0106593,-0.00243182,-0.00260228,0.06620360,0.12513925,-0.24609901,-0.1 5434901,-0.07125101,0.68525612,-0.04613679,0.00318639,0.04655992,0.000 57143,0.00110373,0.00096735,-0.00091601,-0.00067112,-0.00129217,0.0015 7730,0.00097087,-0.00164580,0.00018757,-0.00046386,0.00152605,0.000002 46,0.00001737,0.00011792,-0.00010606,0.00017881,-0.00008028,-0.0000901 6,-0.00002174,0.00019035,0.01682877,0.00282929,-0.00326087,-0.00005585 ,0.00002581,0.00008064,0.00000324,0.00006326,-0.00001607,0.00000150,-0 .00018019,-0.00008395,0.00040584,0.00022134,-0.00036888,0.00030722,-0. 00095845,0.00162212,-0.00162156,0.00037937,-0.00121735,-0.00000651,0.0 0020566,0.00055344,0.00022204,-0.00140086,-0.00082563,0.00002161,0.002 83343,-0.00065902,-0.00086415,-0.00517404,-0.00102022,0.00219695,0.002 91330,0.00296763,0.00096533,0.00295925,-0.00322818,0.00040008,-0.01163 393,0.01113357,0.12494272,0.00503615,-0.05955647,-0.01930740,-0.001146 26,-0.00189587,-0.00184201,0.00148420,0.00122364,0.00251535,0.00080076 ,-0.00066085,0.00065198,0.00003485,0.00027040,-0.00033133,0.00003672,0 .00005091,-0.00045655,0.00025284,-0.00043908,0.00023004,0.00035840,-0. 00014791,-0.00059082,-0.01526853,-0.07551117,0.07200056,0.00004569,-0. 00004095,-0.00016681,-0.00001588,-0.00021350,-0.00004510,-0.00001016,0 .00060336,0.00045309,-0.00140009,-0.00039677,0.00088755,-0.00230150,0. 00297490,-0.00674086,0.00426209,-0.00193544,0.00285145,0.00023196,0.00 010552,-0.00099776,-0.00044751,0.00241370,0.00176756,-0.00004078,-0.00 472771,0.00124996,0.00130729,0.00942118,0.00151468,-0.00413141,-0.0054 9553,-0.00574721,-0.00127505,-0.01592529,0.00926261,0.00312363,-0.0086 3218,-0.00208270,0.01263102,0.69823488,0.04742443,-0.01026231,-0.22322 456,-0.00229948,-0.00429970,-0.00384775,0.00377620,0.00281215,0.005081 81,0.00117095,-0.00413548,0.00316652,-0.00007024,0.00094443,-0.0019532 9,0.00003711,-0.00005616,-0.00046690,0.00043601,-0.00062146,0.00023766 ,0.00024836,-0.00005126,-0.00057823,-0.00214975,0.00150588,0.02139014, 0.00015648,-0.00019778,-0.00054610,-0.00002304,-0.00018671,0.00008264, -0.00006757,0.00074414,0.00046675,-0.00122377,-0.00048342,0.00140453,- 0.00458292,0.00394811,-0.00806712,0.00703930,-0.00089386,0.00652773,-0 .00027108,-0.00100663,-0.00193168,-0.00045163,0.00473939,0.00308413,0. 00038159,-0.01062210,0.00304702,0.00354447,0.02121082,0.00376797,-0.00 948794,-0.01209374,-0.01251044,-0.00136324,-0.00987433,0.01296232,0.01 085880,0.04557347,-0.04172632,-0.10246971,-0.11149721,0.52053575,0.008 66853,0.00306448,0.01146634,-0.00015469,-0.00021108,-0.00022795,0.0001 7381,0.00011613,0.00031048,-0.00025209,-0.00112956,0.00032718,0.000028 20,0.00005867,-0.00056831,0.00000124,-0.00007587,0.00009115,0.00000069 ,0.00003701,-0.00008906,-0.00010658,0.00010265,0.00015381,-0.07397343, -0.02386093,0.03559866,0.00028072,0.00002048,-0.00000700,-0.00000432,0 .00010046,0.00004977,-0.00003423,-0.00009754,-0.00009187,0.00051878,0. 00009820,0.00013691,-0.00304332,0.00123775,0.00040147,0.00070901,-0.00 021363,-0.00021099,0.00018143,0.00007754,-0.00003657,-0.00017636,0.000 29017,0.00025884,0.00003818,-0.00059183,0.00025174,-0.00004848,0.00135 347,-0.00000658,-0.00041788,-0.00088869,-0.00061438,0.00544721,0.00120 767,-0.00060624,-0.00235292,-0.00158032,0.02403995,-0.06749361,0.02637 448,0.01372109,0.19467038,0.01677954,-0.01291789,-0.06393424,0.0027429 2,0.00471770,0.00446917,-0.00369935,-0.00319183,-0.00550737,-0.0007399 1,0.00517778,-0.00295997,-0.00001011,-0.00122227,0.00180963,-0.0000656 7,-0.00008432,0.00093941,-0.00056319,0.00096245,-0.00051326,-0.0006138 7,0.00032348,0.00124871,-0.02008550,-0.20751918,0.10735754,-0.00022230 ,0.00033626,0.00093438,0.00002531,0.00046412,0.00004182,0.00003265,-0. 00129866,-0.00093225,0.00297502,0.00081474,-0.00248474,0.00547472,-0.0 0522639,0.01294037,-0.00959823,0.00411868,-0.00756349,-0.00035588,0.00 018262,0.00242788,0.00095858,-0.00581737,-0.00413112,-0.00000622,0.011 79724,-0.00318936,-0.00334718,-0.02335632,-0.00381414,0.00987169,0.013 29659,0.01364260,0.00693352,0.01707900,-0.03493743,-0.01765462,-0.0181 5585,0.05923320,0.01221028,-0.26843601,-0.02594811,-0.02383774,0.61854 918,0.00860298,-0.00659249,-0.02568943,-0.00009454,-0.00005619,-0.0001 2759,-0.00005315,0.00004499,0.00027233,0.00065819,0.00087149,-0.000693 69,0.00004973,-0.00004742,0.00017173,0.00000675,0.00001866,-0.00003374 ,0.00001703,-0.00002415,0.00005155,-0.00001931,-0.00005995,-0.00000603 ,0.03561798,0.12181765,-0.22809897,0.00006646,0.00000461,-0.00000524,0 .00000083,-0.00002369,0.00000368,0.00000072,0.00006322,0.00007773,-0.0 0036577,0.00007239,0.00035531,-0.00123792,0.00082917,-0.00295926,0.000 92259,-0.00113629,0.00030726,0.00031310,0.00029407,-0.00014651,-0.0002 7034,0.00032616,0.00037166,-0.00013052,-0.00027615,0.00007333,-0.00021 399,0.00057179,-0.00008640,-0.00007887,-0.00037008,-0.00042542,-0.0001 8893,-0.00917264,0.00676460,0.02510121,0.00650666,-0.09480132,0.015353 36,-0.08044484,-0.11652700,-0.13208850,0.01156137,0.69665707,0.0050243 5,0.00052278,-0.00003295,-0.00005783,-0.00010666,-0.00009606,0.0000884 2,0.00006626,0.00016394,-0.00027018,0.00005446,0.00017690,0.00002380,0 .00002613,-0.00010076,-0.00000357,-0.00002227,0.00003521,-0.00000078,0 .00001138,-0.00001728,-0.00008788,0.00003371,0.00007749,-0.00361166,-0 .00149987,0.01073558,0.00030846,-0.00015358,-0.00030519,-0.00000103,0. 00002123,0.00002518,-0.00001295,-0.00004412,-0.00003740,0.00008497,0.0 0010275,0.00015716,-0.00085590,0.00005880,-0.00031920,0.00016097,-0.00 017231,-0.00007581,0.00004450,0.00001559,-0.00009337,-0.00006727,0.000 18395,0.00011542,-0.00003274,-0.00030517,0.00004947,0.00007379,0.00047 738,0.00011868,-0.00019649,-0.00028181,-0.00028831,0.00093463,-0.00023 944,0.00079572,0.00673506,-0.00108822,-0.00031433,0.00234856,0.0039476 5,0.00452204,-0.07415961,0.01599645,0.03777685,0.18908364,-0.00023920, -0.00421556,0.00134627,0.00002774,0.00010184,0.00006312,-0.00013432,-0 .00005231,-0.00014639,0.00001972,0.00015164,-0.00049464,0.00004807,-0. 00000146,0.00007755,0.00000358,0.00001236,-0.00004078,0.00000352,-0.00 002203,0.00001355,0.00004211,-0.00002232,-0.00006032,-0.00585379,0.013 91043,0.02137874,-0.00016881,0.00082091,0.00029213,-0.00000127,-0.0000 1882,-0.00001914,0.00000514,0.00004047,0.00003572,-0.00012898,-0.00002 848,0.00003051,-0.00005486,-0.00021438,0.00005110,-0.00000407,-0.00021 461,-0.00017248,0.00006297,0.00011955,0.00002792,-0.00001622,-0.000062 81,-0.00001013,-0.00004567,0.00026233,-0.00009932,-0.00013112,-0.00053 194,-0.00012470,0.00028253,0.00029148,0.00032202,-0.00035376,0.0006340 7,0.00136981,-0.00077866,-0.00104160,0.00496835,0.00876458,-0.01130470 ,-0.03220242,0.01681913,-0.11929332,-0.04739696,-0.07401369,0.68089832 ,0.00014088,-0.00037564,0.00500432,0.00017078,0.00039005,0.00031105,-0 .00038859,-0.00023461,-0.00052250,-0.00033893,-0.00023263,0.00023692,- 0.00004971,-0.00001482,-0.00015969,-0.00000084,0.00002269,-0.00004278, -0.00002040,-0.00000750,0.00001777,0.00012248,-0.00002639,-0.00009589, 0.01123403,0.00175589,-0.04765521,-0.00033348,0.00032386,0.00158330,0. 00000079,-0.00002630,-0.00004512,0.00001612,0.00003204,0.00001608,-0.0 0013256,-0.00010811,-0.00017647,0.00036250,0.00071931,0.00064996,-0.00 041747,-0.00035632,-0.00078835,0.00007003,0.00024262,0.00015022,-0.000 00160,-0.00038217,-0.00022385,-0.00008050,0.00098238,-0.00032952,-0.00 036259,-0.00201221,-0.00037139,0.00094351,0.00111907,0.00123798,0.0008 8441,-0.00011440,-0.00278000,-0.00025548,0.00680177,0.00619591,0.00410 798,-0.01332112,-0.00845222,0.03743680,-0.04340957,-0.21005097,-0.0988 1824,-0.03729358,0.65358078,-0.00021810,-0.00011248,0.00012716,0.00005 221,0.00009838,0.00008793,-0.00008180,-0.00006078,-0.00011232,-0.00001 738,0.00003472,-0.00002730,-0.00000720,-0.00002385,0.00000293,-0.00000 115,0.00000057,0.00001409,-0.00000988,0.00001523,-0.00000647,-0.000012 01,0.00000124,0.00001379,0.00163794,0.00108177,0.00072116,-0.00146093, -0.00018813,0.00046871,0.00000079,0.00000570,-0.00000050,0.00000224,-0 .00001735,-0.00001351,0.00002211,0.00000871,-0.00001338,-0.00002518,-0 .00004554,0.00013985,-0.00014449,0.00000888,-0.00017091,0.00000479,0.0 0002684,0.00004671,0.00000726,-0.00011061,-0.00007211,-0.00000743,0.00 024202,-0.00007001,-0.00007720,-0.00047957,-0.00008082,0.00020392,0.00 026951,0.00027639,-0.00000649,0.00023305,-0.00027058,-0.00000187,0.000 06943,0.00119511,0.00019389,-0.00047865,0.00022271,0.00147895,-0.00509 249,0.00887287,-0.06849408,0.00915030,0.01268383,0.17426314,0.00007653 ,-0.00082338,0.00000340,-0.00014006,-0.00022500,-0.00022217,0.00017209 ,0.00015990,0.00021915,0.00005608,-0.00021542,0.00000763,0.00001666,0. 00006780,0.00000035,0.00000693,0.00000924,-0.00007418,0.00003218,-0.00 006456,0.00003215,0.00007457,-0.00002116,-0.00009563,0.00167047,-0.001 37479,-0.00562530,-0.00019894,0.00081789,-0.00078278,-0.00000240,-0.00 003326,-0.00001568,-0.00000262,0.00008922,0.00006725,-0.00018057,-0.00 005734,0.00007688,-0.00022535,0.00035826,-0.00042285,0.00044759,-0.000 19297,0.00027446,-0.00000262,0.00001297,-0.00011492,-0.00002982,0.0002 6951,0.00019440,-0.00000037,-0.00053420,0.00012991,0.00015765,0.001056 33,0.00017133,-0.00044954,-0.00060838,-0.00058814,0.00004028,-0.000833 93,0.00017514,0.00035222,0.00163870,-0.00056424,0.00073212,-0.00096391 ,-0.00278910,-0.00183028,0.01666503,-0.00139991,-0.00284659,-0.2133011 1,0.13041798,-0.10329137,0.73290825,0.00005810,0.00122833,0.00015037,- 0.00019019,-0.00036554,-0.00032259,0.00032338,0.00023652,0.00043110,0. 00011724,-0.00013304,0.00010760,0.00001801,0.00005983,-0.00001076,0.00 000374,-0.00000735,-0.00002543,0.00003146,-0.00004024,0.00001413,-0.00 001500,0.00000039,-0.00001310,-0.00087672,-0.00399142,0.00386351,0.000 44394,-0.00084646,-0.00294564,-0.00000166,-0.00000889,0.00001481,-0.00 001009,0.00004263,0.00003229,-0.00005774,0.00001529,0.00015758,-0.0004 2850,0.00008360,-0.00071459,0.00055337,-0.00001683,0.00057247,-0.00002 938,-0.00010612,-0.00016879,-0.00003475,0.00040346,0.00026331,0.000035 10,-0.00090677,0.00026318,0.00029919,0.00180651,0.00032116,-0.00080463 ,-0.00101900,-0.00106188,-0.00024407,-0.00085159,0.00149208,0.00177024 ,-0.00047055,-0.00497276,-0.00028818,0.00159326,-0.00144655,0.00587280 ,0.01586734,-0.03596480,0.02259555,0.07529992,-0.23474785,-0.11215619, 0.00395420,0.67335610,0.00016160,0.00009003,-0.00003805,-0.00001448,-0 .00003497,-0.00002709,0.00003276,0.00001858,0.00003956,0.00000339,0.00 000764,0.00000909,-0.00000164,0.00000463,-0.00000219,0.00000020,0.0000 0117,-0.00000477,0.00000329,-0.00000464,0.00000319,0.00000535,-0.00000 298,-0.00000629,0.00031921,-0.00004928,0.00068985,0.00184537,-0.000914 16,-0.00145509,-0.00000003,-0.00000316,0.00000002,0.00000051,0.0000068 8,0.00000531,-0.00001104,-0.00000905,-0.00000374,0.00011127,-0.0000389 1,-0.00002686,0.00003001,0.00004276,0.00008751,-0.00001226,-0.00002565 ,-0.00001118,0.00000520,0.00003036,0.00001500,0.00000943,-0.00008488,0 .00002909,0.00003113,0.00017623,0.00002823,-0.00007661,-0.00009548,-0. 00010185,-0.00021732,-0.00003437,0.00010375,-0.00046465,-0.00017435,-0 .00062512,-0.00016614,0.00020863,0.00001239,0.00643187,0.00040452,-0.0 0023022,0.00596694,-0.01674637,0.01356463,-0.07935975,0.03686985,0.060 33258,0.16993725,-0.00008625,-0.00006206,0.00005254,0.00005999,0.00012 259,0.00010393,-0.00011376,-0.00007427,-0.00015295,-0.00002463,0.00003 671,-0.00007697,-0.00000318,-0.00001522,0.00002352,-0.00000023,0.00000 532,-0.00000068,-0.00000831,0.00000763,-0.00000098,0.00001572,-0.00000 378,-0.00000878,0.00045688,0.00066483,-0.00112808,-0.00229762,0.002593 70,0.01016839,0.00000041,-0.00000157,-0.00000849,0.00000371,-0.0000043 8,-0.00000197,-0.00000647,-0.00001322,-0.00005142,0.00014886,-0.000014 80,0.00023196,-0.00016354,-0.00002800,-0.00018645,0.00001471,0.0000480 8,0.00005380,0.00000993,-0.00013075,-0.00008047,-0.00001618,0.00030662 ,-0.00009150,-0.00010513,-0.00060859,-0.00011248,0.00027619,0.00034315 ,0.00036252,0.00006429,0.00025572,-0.00041610,-0.00074747,0.00034969,0 .00154206,0.00011099,-0.00100786,0.00013035,0.00013795,-0.00209891,0.0 0655560,-0.00678970,0.05736557,-0.00722664,0.02319662,-0.15299041,-0.0 3824335,-0.08124675,0.68634646,-0.00004111,-0.00054837,-0.00013846,0.0 0010292,0.00018714,0.00017105,-0.00015572,-0.00012355,-0.00021988,-0.0 0005409,0.00010605,-0.00008640,-0.00000288,-0.00003685,0.00002462,-0.0 0000227,0.00000087,0.00002453,-0.00001918,0.00002914,-0.00001275,-0.00 000631,0.00000504,0.00002631,0.00124749,-0.00002525,-0.00464675,-0.000 35091,0.00350989,0.00032714,0.00000093,0.00001057,-0.00000350,0.000003 34,-0.00003562,-0.00002586,0.00006743,0.00001135,-0.00009109,0.0002332 4,-0.00006835,0.00043175,-0.00032796,0.00008179,-0.00029057,-0.0000004 6,0.00003150,0.00009067,0.00002880,-0.00021999,-0.00014999,-0.00000864 ,0.00046613,-0.00012946,-0.00014237,-0.00092266,-0.00015884,0.00040007 ,0.00052344,0.00054267,0.00021926,0.00041180,-0.00113158,-0.00080932,0 .00059563,0.00216291,-0.00002313,0.00001023,0.00093637,-0.00032994,0.0 0489755,0.00401258,0.00638041,0.03819835,-0.05442317,0.07090063,-0.103 10591,-0.32221127,-0.11294084,-0.05295549,0.72390129,0.00001815,-0.000 07079,0.00011495,0.00006307,0.00011145,0.00010355,-0.00009232,-0.00007 493,-0.00012075,-0.00004388,0.00006336,-0.00000399,-0.00000709,-0.0000 2531,-0.00000397,-0.00000229,-0.00000084,0.00002100,-0.00001275,0.0000 2119,-0.00000909,-0.00001399,0.00000439,0.00002379,-0.00010177,0.00031 145,-0.00076662,0.01512791,0.00359063,0.01050247,0.00000084,0.00000865 ,0.00000097,0.00000219,-0.00002717,-0.00002080,0.00004725,0.00001172,- 0.00004166,0.00011047,-0.00005568,0.00019353,-0.00018972,0.00003830,-0 .00016397,0.00000514,0.00001663,0.00005257,0.00001089,-0.00012652,-0.0 0008669,-0.00000665,0.00027051,-0.00007408,-0.00008516,-0.00053973,-0. 00009136,0.00023417,0.00030664,0.00031065,0.00008124,0.00021974,-0.000 38373,-0.00016309,0.00005807,0.00065820,-0.00009547,0.00002256,0.00021 335,-0.00064120,-0.00027507,0.00048132,-0.00664689,0.00313823,-0.00453 572,0.00273408,0.00920797,0.01236179,-0.07134567,0.05053770,0.00884890 ,0.17275487,-0.00000927,0.00022198,0.00048824,-0.00015240,-0.00026929, -0.00025004,0.00022056,0.00017998,0.00029635,0.00005849,-0.00019646,0. 00010141,0.00000888,0.00006074,-0.00003535,0.00000453,0.00000234,-0.00 005138,0.00003062,-0.00005228,0.00002416,0.00003610,-0.00001273,-0.000 06135,-0.00080281,-0.00023641,0.00259719,0.00359794,0.01610019,-0.0159 7129,-0.00000188,-0.00002269,-0.00000251,-0.00000401,0.00006741,0.0000 4921,-0.00012730,-0.00003514,0.00010805,-0.00026231,0.00020330,-0.0005 2419,0.00047288,-0.00012401,0.00039295,-0.00000701,-0.00003474,-0.0001 2901,-0.00003386,0.00031236,0.00021320,0.00001249,-0.00065854,0.000177 38,0.00020365,0.00130449,0.00022238,-0.00056395,-0.00074220,-0.0007532 6,-0.00021269,-0.00058831,0.00108662,0.00071393,0.00010510,-0.00202914 ,0.00015853,-0.00055954,-0.00127702,0.00029920,-0.00036638,-0.00086610 ,0.00282648,-0.05527912,0.02363020,0.01917347,-0.00831112,-0.07899282, 0.03997182,-0.31884879,0.01248509,-0.08343441,0.65937938,0.00029567,0. 00005592,-0.00093431,-0.00017666,-0.00031480,-0.00029087,0.00026358,0. 00021383,0.00033719,0.00014559,-0.00012087,-0.00006670,0.00002649,0.00 006755,0.00005401,0.00000689,0.00000142,-0.00005655,0.00003526,-0.0000 5709,0.00002281,0.00003323,-0.00000937,-0.00005938,0.00013626,-0.00143 612,0.00097027,0.01048451,-0.01588710,-0.02009491,-0.00000261,-0.00002 222,-0.00000138,-0.00000779,0.00007161,0.00005671,-0.00011877,-0.00001 920,0.00011523,-0.00032499,0.00007252,-0.00049285,0.00051051,-0.000072 80,0.00045668,-0.00002031,-0.00005482,-0.00014711,-0.00002602,0.000354 45,0.00024117,0.00002052,-0.00076113,0.00020677,0.00024545,0.00151588, 0.00026466,-0.00066507,-0.00086190,-0.00087375,-0.00012591,-0.00055761 ,0.00093223,0.00023249,-0.00042332,-0.00126796,-0.00014097,0.00048699, -0.00005193,0.00025591,0.00107279,-0.00219859,-0.00429104,0.02347241,- 0.00428720,0.00471501,-0.03260935,0.01104969,0.01754447,-0.03949018,-0 .11495066,-0.10702580,-0.01151676,0.66146443,-0.00039125,0.00006871,-0 .00051776,0.00000294,0.00000290,0.00000389,0.00000043,-0.00000191,-0.0 0000382,0.00003777,0.00002525,-0.00003130,-0.00000063,-0.00000421,0.00 002577,0.00000027,0.00000015,0.00000148,-0.00000034,0.00000176,-0.0000 0117,-0.00000076,0.00000026,0.00000261,-0.00032297,-0.00049672,-0.0004 2769,0.00139596,0.00074308,-0.00058591,0.00000002,0.00000102,0.0000002 5,0.,-0.00000184,-0.00000028,0.00000929,-0.00000111,-0.00000999,0.0000 2796,-0.00003992,0.00003011,-0.00001106,0.00003468,0.00001027,-0.00000 407,-0.00000759,0.00000650,0.00000501,-0.00000909,-0.00000703,0.000004 44,0.00000921,0.00000182,-0.00000189,-0.00000727,-0.00000511,0.0000014 2,0.00000318,0.00000419,-0.00007858,0.00003826,-0.00009343,0.00018027, -0.00015358,0.00025758,-0.00009502,0.00047759,0.00085879,0.00637901,0. 00145360,-0.00039705,0.00218673,0.01840774,0.00434168,-0.00749894,-0.0 0243093,0.00990046,0.01179421,-0.00441094,-0.01025245,-0.06514529,0.00 793177,0.01269325,0.17381047,-0.00016005,-0.00012564,-0.00007938,0.000 03450,0.00005572,0.00005481,-0.00004031,-0.00003854,-0.00005464,0.0000 0344,0.00009241,-0.00007229,0.00000556,-0.00001818,0.00001913,-0.00000 127,-0.00000213,0.00001772,-0.00000788,0.00001585,-0.00000814,-0.00001 767,0.00000481,0.00002419,-0.00060789,0.00078989,0.00101176,0.00211576 ,-0.00504814,-0.00512994,0.00000044,0.00000831,0.00000332,0.00000018,- 0.00002179,-0.00001531,0.00004481,0.00001749,-0.00002048,0.00004836,-0 .00009598,0.00010511,-0.00011255,0.00006285,-0.00007153,-0.00000305,-0 .00000396,0.00002930,0.00001062,-0.00006948,-0.00004988,0.00000160,0.0 0013510,-0.00003213,-0.00003848,-0.00026187,-0.00004425,0.00010741,0.0 0014896,0.00014582,0.00000392,0.00016386,-0.00017406,0.00007945,0.0000 5169,-0.00008772,0.00037278,0.00004822,-0.00126358,0.00164393,-0.00637 813,0.00152148,0.00927236,-0.00649661,-0.03419421,-0.00301660,-0.00181 111,0.01086471,0.00448941,-0.04020491,0.01735678,-0.00281271,-0.212039 41,0.13235755,-0.10142006,0.73844418,-0.00042922,-0.00010596,0.0015251 9,-0.00003532,-0.00004627,-0.00005226,0.00002308,0.00003433,0.00003946 ,-0.00004925,-0.00017581,0.00014810,-0.00001081,0.00002484,-0.00007337 ,0.00000121,0.00000636,-0.00003145,0.00001018,-0.00002558,0.00001640,0 .00004174,-0.00001405,-0.00005078,-0.00046465,0.00055331,-0.00030796,- 0.00168831,0.00151123,0.00827849,-0.00000046,-0.00001673,-0.00000998,0 .00000289,0.00003875,0.00002558,-0.00009351,-0.00004598,0.00001977,-0. 00001100,0.00026371,-0.00016760,0.00015070,-0.00013929,0.00005353,0.00 001447,0.00003093,-0.00002838,-0.00001887,0.00006897,0.00005454,-0.000 00975,-0.00011167,0.00002092,0.00001966,0.00021423,0.00002514,-0.00007 478,-0.00012524,-0.00011238,-0.00008795,-0.00026955,0.00026199,0.00037 625,0.00105315,-0.00024633,0.00054858,-0.00187451,-0.00164624,-0.00022 473,0.00307153,0.00626236,0.01123570,-0.07969019,0.01319908,0.01047271 ,0.00842796,-0.06256269,-0.01749492,0.06059842,0.04495358,0.02137519,0 .08045764,-0.22624840,-0.11269330,0.00933586,0.66794799,-0.00025919,0. 00035930,0.00060449,0.00002556,0.00004607,0.00004218,-0.00004148,-0.00 003375,-0.00005082,-0.00005070,-0.00000887,0.00006672,-0.00001085,-0.0 0000902,-0.00002655,-0.00000112,0.00000222,0.00000135,-0.00000347,0.00 000381,0.00000096,0.00000830,-0.00000164,-0.00000308,0.00016934,0.0018 6603,0.00067129,-0.00149788,0.00012176,0.00036071,0.00000026,-0.000001 58,-0.00000281,0.00000234,-0.00000294,-0.00000394,-0.00000795,-0.00000 936,-0.00002869,0.00016479,0.00003169,0.00006521,-0.00007528,-0.000021 87,-0.00005562,0.00000406,0.00001211,0.00001651,0.00000246,-0.00004838 ,-0.00003355,-0.00000613,0.00011009,-0.00003356,-0.00003441,-0.0002294 5,-0.00003754,0.00010338,0.00013246,0.00013455,-0.00002098,0.00001153, -0.00013466,-0.00025358,0.00045252,-0.00034903,0.00146613,-0.00098209, 0.00069454,0.00188100,0.00995862,0.00565250,-0.07728911,0.03734558,0.0 1960128,0.01053892,0.00377129,-0.01737973,-0.00965492,0.01167148,0.008 83374,0.00658354,-0.01568239,0.01388649,-0.08022513,0.03751135,0.06149 510,0.17390123,0.00029525,-0.00002228,-0.00177990,0.00003632,0.0000306 7,0.00004832,-0.00000008,-0.00003238,-0.00001023,0.00003298,0.00018225 ,-0.00006925,0.00000822,-0.00003484,0.00005739,-0.00000295,-0.00001185 ,0.00005089,-0.00001374,0.00003798,-0.00002377,-0.00006939,0.00002057, 0.00008097,0.00022609,-0.00321925,0.00259368,0.00015660,-0.00000085,-0 .00177389,0.00000074,0.00002588,0.00001913,-0.00000446,-0.00005949,-0. 00004208,0.00014669,0.00007076,-0.00001198,0.00002548,-0.00034990,0.00 016742,-0.00018077,0.00021702,-0.00000134,-0.00002595,-0.00006864,0.00 002703,0.00002381,-0.00006294,-0.00005977,0.00002209,0.00006713,0.0000 0098,0.00000391,-0.00012442,-0.00000304,0.00002961,0.00008106,0.000051 54,0.00001557,0.00041056,-0.00005172,-0.00026527,-0.00215409,0.0003580 8,-0.00065468,0.00464704,0.00343551,0.00707019,-0.01279670,-0.02112140 ,0.04895952,-0.31243782,-0.04359308,-0.00433591,-0.03803760,0.05722404 ,0.01140307,-0.03736240,-0.02964225,-0.00639242,0.05501010,-0.00766839 ,0.02421147,-0.15582685,-0.04076643,-0.08023885,0.68087555,0.00025659, -0.00115333,-0.00229773,-0.00012512,-0.00022499,-0.00020700,0.00019403 ,0.00015866,0.00023971,0.00017036,0.00007815,-0.00029801,0.00005176,0. 00004056,0.00014193,0.00000636,0.00000125,-0.00003921,0.00002513,-0.00 003819,0.00001343,0.00001607,-0.00000553,-0.00003314,0.00136594,-0.003 85613,-0.00107108,0.00041845,-0.00178975,-0.00196846,-0.00000242,-0.00 001401,-0.00000049,-0.00000799,0.00004713,0.00004279,-0.00007270,0.000 00928,0.00008552,-0.00023130,-0.00013724,-0.00029643,0.00033807,0.0000 0568,0.00034194,-0.00002274,-0.00004864,-0.00010406,-0.00000776,0.0002 4696,0.00016782,0.00001825,-0.00053908,0.00014905,0.00018015,0.0010854 8,0.00018932,-0.00048501,-0.00061778,-0.00062722,-0.00014633,-0.000208 84,0.00078613,-0.00008214,-0.00135729,-0.00033541,0.00131042,0.0019468 6,-0.00367056,0.00861051,-0.03647660,-0.00999446,0.00995092,0.01291686 ,-0.12212171,-0.01094642,0.01844717,0.04477167,0.00919863,-0.03143631, -0.02490267,0.00661162,0.03790800,-0.05521289,0.07169406,-0.10505210,- 0.32378545,-0.11680947,-0.04420107,0.73441157,-0.00001325,-0.00000666, -0.00010396,-0.00005349,-0.00009344,-0.00008738,0.00007670,0.00006292, 0.00010025,0.00003850,-0.00005412,-0.00000205,0.00000745,0.00002134,0. 00000569,0.00000196,0.00000022,-0.00001717,0.00001035,-0.00001735,0.00 000682,0.00000957,-0.00000291,-0.00001844,0.00014864,-0.00022430,0.000 44384,-0.11112628,0.09914748,0.26495429,-0.00000074,-0.00000661,-0.000 00024,-0.00000228,0.00002173,0.00001692,-0.00003605,-0.00000604,0.0000 3793,-0.00011675,0.00004788,-0.00016233,0.00015781,-0.00003545,0.00013 085,-0.00000437,-0.00001260,-0.00004482,-0.00000893,0.00010614,0.00007 373,0.00000515,-0.00022558,0.00006102,0.00007238,0.00044874,0.00007831 ,-0.00019647,-0.00025476,-0.00025876,-0.00001368,-0.00017760,0.0003005 1,0.00009551,-0.00003075,-0.00047097,0.00012688,-0.00001192,-0.0002223 0,-0.00125568,0.00010649,-0.00050512,-0.00129897,0.00036525,0.00039409 ,0.00755860,0.00248482,-0.00036167,-0.00253558,0.00761063,0.00978379,- 0.07351233,0.02124768,0.05080867,-0.00076996,-0.00165582,0.00871281,0. 00791356,-0.00062763,0.00011212,0.18104000,-0.00009059,0.00009316,0.00 024990,0.00006373,0.00011264,0.00010467,-0.00009293,-0.00007557,-0.000 11863,-0.00004543,0.00005109,0.00001526,-0.00000885,-0.00002450,-0.000 01418,-0.00000260,-0.00000089,0.00002213,-0.00001285,0.00002155,-0.000 00882,-0.00001429,0.00000413,0.00002408,-0.00001881,0.00041678,-0.0002 2165,0.09915466,-0.17688894,-0.36998223,0.00000097,0.00000888,0.000000 98,0.00000260,-0.00002735,-0.00002161,0.00004600,0.00000945,-0.0000405 5,0.00010873,-0.00004191,0.00017397,-0.00018454,0.00002940,-0.00016089 ,0.00000704,0.00001806,0.00005270,0.00000909,-0.00012710,-0.00008697,- 0.00000716,0.00027137,-0.00007326,-0.00008679,-0.00053994,-0.00009289, 0.00023527,0.00030666,0.00030888,0.00004739,0.00020298,-0.00030295,-0. 00008823,0.00005303,0.00036922,-0.00000077,-0.00008783,0.00020291,-0.0 0025734,-0.00026713,0.00021575,0.00030598,-0.00329788,0.00009297,0.002 12762,-0.00660123,0.00124839,0.01030007,-0.01349583,-0.03838422,0.0212 3377,-0.10960263,-0.06272673,-0.00444397,0.01658946,0.00867953,-0.0001 3922,-0.00000644,0.00701976,-0.12687759,0.29198778,-0.00018028,0.00000 241,0.00044880,0.00018389,0.00032517,0.00030202,-0.00026861,-0.0002183 1,-0.00034555,-0.00012482,0.00015764,0.00002274,-0.00002373,-0.0000712 7,-0.00002868,-0.00000718,-0.00000236,0.00006293,-0.00003695,0.0000619 1,-0.00002556,-0.00004045,0.00001208,0.00006917,0.00015988,0.00094320, -0.00114140,0.26495912,-0.36999263,-1.02566428,0.00000272,0.00002539,0 .00000259,0.00000720,-0.00007855,-0.00006139,0.00013353,0.00002846,-0. 00011962,0.00031931,-0.00013569,0.00052302,-0.00053660,0.00009275,-0.0 0046549,0.00001896,0.00005119,0.00015265,0.00002807,-0.00036789,-0.000 25153,-0.00002013,0.00078501,-0.00021200,-0.00025061,-0.00156119,-0.00 026913,0.00068059,0.00088720,0.00089584,0.00015077,0.00059317,-0.00094 538,-0.00039006,0.00001628,0.00147795,-0.00003975,0.00002356,0.0006325 7,-0.00036313,-0.00105232,0.00072463,0.00033356,0.00009037,-0.00315818 ,-0.00015164,-0.00065221,0.00892858,0.00769339,-0.02518525,-0.01621494 ,0.05079619,-0.06268326,-0.25530518,0.01083447,-0.00447211,-0.04770281 ,-0.00009714,0.00890396,0.00171039,-0.33202844,0.45362148,1.33442706,0 .00001008,-0.00001088,0.00000007,-0.00000634,0.00000274,-0.00001048,-0 .00002690,-0.00002200,-0.00003810,0.00003528,-0.00006030,-0.00005369,- 0.00000289,-0.00000672,-0.00000774,-0.00284566,0.00024523,-0.00010182, -0.00483095,-0.00118766,0.00081312,0.00666690,-0.00057536,0.00077174,- 0.00001968,0.00000890,-0.00000283,-0.00000004,-0.00000001,-0.00000008, -0.03942100,-0.02088904,0.04001353,0.00572593,-0.00001478,0.00112115,0 .00191594,-0.00017117,0.00063197,0.00022775,0.00002542,-0.00057063,-0. 00006716,-0.00004868,-0.00002546,-0.00002525,0.00003189,-0.00000352,0. 00003075,-0.00003172,0.00002316,0.00001488,0.00004859,-0.00001983,-0.0 0000629,-0.00008777,-0.00001300,0.00004417,0.00006768,0.00007011,0.000 06820,0.00007699,0.00003587,0.00000698,-0.00000135,-0.00003981,-0.0000 0345,-0.00000439,0.00000514,0.00000456,0.00000167,-0.00000115,0.000003 58,-0.00000142,-0.00000318,-0.00000014,-0.00000088,0.00000142,-0.00000 011,-0.00000077,-0.00000038,0.00000002,0.00000003,0.00000015,-0.000000 10,0.00000022,-0.00000074,-0.00000035,0.00000138,0.00000028,0.00000008 ,0.,-0.00000002,0.03196935,-0.00000078,-0.00000163,-0.00000507,0.00000 014,0.00000076,0.00000171,0.00001030,-0.00000767,-0.00000409,-0.000061 56,0.00004623,0.00006926,0.00000155,0.00001873,0.00001355,-0.00408039, -0.01144211,0.02688007,0.00276579,0.01195986,-0.01523257,0.00063462,-0 .00023591,-0.00552243,-0.00000091,0.00000176,-0.00000577,-0.00000005,0 .00000004,0.00000016,-0.02100012,-0.12330698,0.12424274,-0.00045184,-0 .00695030,-0.00042577,-0.00018590,0.00121001,-0.00040042,-0.00007947,- 0.00007957,-0.00004503,0.00000769,0.00000243,0.00000397,-0.00000283,-0 .00000920,-0.00000294,0.00000685,-0.00000635,0.00000418,0.00000236,0.0 0001189,0.00000148,-0.00000641,-0.00001431,0.00000013,-0.00000581,0.00 002160,0.00000164,0.00001706,0.00001586,0.00000205,0.00000244,-0.00000 316,0.00000636,0.00000086,0.00000043,0.00000185,-0.00000072,-0.0000020 9,0.00000204,0.00000027,-0.00000038,-0.00000190,-0.00000009,-0.0000002 7,0.00000072,0.00000008,-0.00000030,-0.00000023,-0.00000006,0.00000010 ,0.00000025,0.00000005,0.00000010,-0.00000031,-0.00000016,0.00000058,0 .00000034,0.00000008,-0.00000009,-0.00000025,0.02248168,0.12830650,-0. 00000514,-0.00002823,0.00003589,0.00002965,0.00003318,0.00004148,0.000 03011,-0.00003374,-0.00001729,0.00008517,0.00004343,-0.00004548,-0.000 00421,-0.00000426,-0.00000872,-0.00102176,-0.00065164,0.00490114,0.002 41030,0.01380809,-0.01815363,0.00158090,-0.00330896,-0.00335061,-0.000 01873,-0.00000073,0.00001104,0.00000099,-0.00000138,-0.00000369,0.0395 6327,0.12124696,-0.28710110,0.00056542,-0.00143214,0.00116227,-0.00018 035,0.00108908,0.00022090,-0.00006580,-0.00002397,-0.00021014,-0.00003 667,0.00000810,-0.00001818,0.00000092,-0.00001828,-0.00001611,-0.00001 567,-0.00004352,-0.00003652,0.00000383,0.00004306,0.00000422,-0.000009 63,-0.00008468,-0.00001379,-0.00000322,0.00007859,0.00003729,0.0000693 4,0.00005086,0.00011026,0.00001204,0.00000033,-0.00004197,0.00000936,- 0.00003158,-0.00003787,0.00000105,0.00006335,0.00000017,0.00000176,-0. 00000278,-0.00000244,0.00000109,-0.00000544,-0.00000206,-0.00000024,0. 00000003,0.00000179,0.00000162,-0.00000375,-0.00000449,0.00000006,0.00 000126,-0.00000198,0.00000032,0.00000345,-0.00000337,-0.00000133,0.000 00170,0.00000482,-0.04323725,-0.13083134,0.30238682,0.00000373,-0.0000 3423,0.00010289,0.00003042,0.00002157,0.00003893,-0.00001851,-0.000021 46,-0.00001889,-0.00067738,-0.00054244,0.00031650,-0.00005411,-0.00018 444,0.00002843,-0.00341338,-0.00240112,0.00028624,0.00608782,0.0004456 8,0.00099132,-0.00127105,0.00021248,-0.00165829,-0.00000179,-0.0000132 0,0.00001757,0.00000131,-0.00000189,-0.00000514,0.00659044,-0.00043218 ,0.00134931,-0.03466547,-0.03140098,0.01918308,-0.00104082,-0.00017232 ,0.00030036,0.00032674,0.00112760,0.00011380,0.00000687,-0.00008743,-0 .00002206,0.00009167,0.00000834,0.00002513,-0.00005663,-0.00001823,-0. 00006051,0.00000010,-0.00001503,-0.00000472,-0.00000044,-0.00003627,0. 00000555,0.00004639,0.00001926,0.00004524,-0.00012535,-0.00015404,0.00 008460,0.00002989,0.00002031,-0.00002269,-0.00000125,-0.00003475,-0.00 004124,-0.00000860,0.00006030,-0.00001132,0.00000164,-0.00000299,0.000 00638,0.00000140,-0.00000551,-0.00000508,-0.00000032,0.00000094,0.0000 0259,0.00000229,-0.00000429,-0.00000700,-0.00000047,0.00000078,-0.0000 0008,0.00000178,0.00000114,-0.00000715,-0.00000190,0.00000249,0.000006 90,0.00081834,-0.00013379,0.00006798,0.02741207,-0.00000241,0.00003840 ,-0.00013339,-0.00003834,-0.00003654,-0.00005650,0.00001934,0.00004885 ,0.00003579,-0.00076168,0.00043098,0.00075190,-0.00004739,0.00025526,0 .00015490,0.00056933,0.00662823,0.00018322,-0.00014573,-0.00178519,-0. 00242379,-0.00252532,-0.01678316,0.01569955,-0.00000173,0.00001244,-0. 00000499,-0.00000164,0.00000216,0.00000598,-0.00019161,0.00062357,-0.0 0194262,-0.03016599,-0.29296039,0.12570386,-0.00008509,-0.00007015,0.0 0061164,0.00005872,-0.00097453,-0.00018569,-0.00002594,0.00008516,-0.0 0001458,-0.00005285,-0.00000192,-0.00001968,0.00003866,0.00005465,0.00 007795,-0.00001546,-0.00001980,-0.00000860,0.00001340,0.00007829,-0.00 000781,-0.00006760,-0.00006616,-0.00005835,0.00006709,0.00015451,-0.00 005650,-0.00003088,-0.00001882,0.00000895,0.00000484,0.00003944,0.0000 3907,0.00000572,-0.00006693,0.00001250,-0.00000074,0.00000472,-0.00000 572,-0.00000190,0.00000690,0.00000531,0.00000022,-0.00000087,-0.000002 76,-0.00000259,0.00000495,0.00000809,0.00000037,-0.00000095,0.00000028 ,-0.00000193,-0.00000175,0.00000850,0.00000227,-0.00000288,-0.00000798 ,-0.00004083,0.00049129,0.00005926,0.03352086,0.30368555,0.00000513,0. 00000826,-0.00002732,-0.00000768,-0.00001163,-0.00001156,-0.00000362,0 .00001596,0.00000528,0.00076823,-0.00012904,-0.00077085,0.00002052,0.0 0015269,0.00000047,0.00209938,0.02602095,-0.00904791,0.00074781,-0.004 43300,-0.00062600,-0.00219784,-0.01733619,0.01233034,-0.00000416,0.000 00251,0.00000816,-0.00000048,0.00000063,0.00000167,0.00185659,0.000124 74,-0.00610481,0.01803653,0.13169523,-0.12867237,-0.00016215,0.0002846 1,0.00085723,-0.00010181,-0.00024844,0.00004113,0.00001174,0.00006529, 0.00001897,0.00001414,0.00000681,-0.00002369,-0.00000524,0.00001961,0. 00001058,0.00000201,-0.00002520,-0.00000469,-0.00000138,0.00004622,0.0 0000970,-0.00001794,-0.00001545,-0.00004292,0.00000209,0.00008275,-0.0 0001322,-0.00000537,-0.00001234,-0.00000636,-0.00000126,0.00000485,-0. 00000363,-0.00000083,-0.00000685,0.00000035,0.00000130,0.00000126,-0.0 0000118,-0.00000050,0.00000151,0.00000119,0.,-0.00000008,-0.00000056,- 0.00000060,0.00000103,0.00000214,0.00000004,-0.00000023,-0.00000026,-0 .00000055,-0.00000011,0.00000244,0.00000062,-0.00000081,-0.00000220,0. 00009936,0.00146733,0.00036349,-0.02092581,-0.13798590,0.13178327,0.00 002556,0.00011461,-0.00021884,-0.00170263,-0.00023182,0.00306478,-0.00 008047,-0.00128092,-0.00033279,-0.00095953,0.00048890,-0.00025055,0.00 125138,0.00018486,-0.00088514,0.00009969,-0.00002110,0.00004750,-0.000 00103,0.00000578,-0.00003753,0.00024362,-0.00016760,-0.00001477,-0.000 05477,0.00001318,-0.00015842,-0.00000379,0.00000480,0.00001309,-0.0000 4830,0.00000643,0.00006527,-0.00015691,0.00019329,0.00006030,-0.000450 05,0.00028425,-0.00069055,-0.00141286,-0.00063400,0.00219992,0.0019526 2,-0.01559702,0.00191814,-0.03720703,-0.00556764,-0.01249468,0.0043251 6,0.01367033,0.00004227,0.00138780,0.00162545,-0.00284813,0.00049080,- 0.00034471,-0.00067560,0.00095425,0.00033416,-0.00468432,0.00046558,-0 .00006522,0.00002026,-0.00022784,-0.00004551,0.00023459,-0.00002627,0. 00014022,0.00014434,0.00004576,-0.00026032,0.00005178,0.00000872,0.000 01139,-0.00000212,-0.00000351,0.00001818,0.00001230,-0.00000112,-0.000 00224,-0.00000818,-0.00000603,0.00001364,0.00001706,-0.00000065,-0.000 00344,0.00000489,-0.00000385,-0.00000920,0.00001462,0.00000538,-0.0000 0606,-0.00001739,0.00000722,0.00000926,-0.00001282,-0.00008446,0.00006 479,-0.00000117,0.03124943,0.00002196,-0.00004209,0.00011671,-0.000327 91,0.00127283,-0.00054830,-0.00020380,-0.00062502,-0.00002403,0.002790 90,0.00071829,0.00386006,-0.00011440,0.00152901,-0.00007094,0.00007982 ,-0.00002213,0.00008611,-0.00004709,0.00003444,-0.00001373,0.00003735, -0.00004787,0.00006978,-0.00001560,-0.00008844,0.00028811,0.00000617,- 0.00000802,-0.00002201,-0.00004371,-0.00002017,0.00003851,-0.00002087, 0.00005039,-0.00004340,0.00011778,0.00001900,-0.00022159,0.00004144,-0 .00275834,0.00031210,0.00023942,-0.00960749,0.00024153,-0.00680560,-0. 35039906,-0.00392227,-0.00301470,-0.01229889,-0.00349399,0.00146665,-0 .00069914,0.00220506,0.00045717,0.00124061,0.00042756,-0.00116847,0.00 067974,-0.00189506,-0.00027112,-0.00011826,0.00030215,0.00013291,0.000 01749,-0.00020527,0.00008443,-0.00022913,-0.00043756,-0.00006346,0.000 54006,-0.00002688,-0.00000106,0.00000455,0.00002445,0.00000775,-0.0000 2459,-0.00003114,-0.00000196,0.00000971,0.00001828,0.00001078,-0.00002 685,-0.00002834,0.00000043,0.00000646,-0.00000907,0.00000448,0.0000098 8,-0.00001718,-0.00000896,0.00001025,0.00003003,0.00000576,0.00000445, -0.00000176,-0.00001554,0.00002587,-0.00000900,0.00662071,0.37128095,- 0.00005148,0.00007752,-0.00028468,0.00303934,-0.00063714,0.00035436,-0 .00078404,-0.00147637,-0.00019818,-0.00054290,0.00113746,-0.00106461,- 0.00080740,0.00111128,-0.00401399,-0.00003606,0.00000255,-0.00009523,0 .00000892,-0.00001413,0.00001116,-0.00008196,-0.00004857,-0.00002203,0 .00003081,0.00001726,-0.00004882,-0.00000269,0.00000369,0.00000992,0.0 0000117,0.00001950,-0.00005891,0.00009069,-0.00001767,0.00011431,0.000 13451,0.00009495,0.00051735,0.00155824,-0.00141926,-0.00021992,0.00180 417,-0.01915149,0.00397944,-0.01231738,-0.00742163,-0.04798956,0.00109 073,0.02222185,0.00468533,-0.00376480,0.00241724,-0.00190461,-0.001170 46,-0.00052600,-0.00074477,-0.00387725,-0.00087303,-0.00058256,0.00031 630,0.00029585,-0.00040379,-0.00010652,-0.00006282,0.00006098,0.000023 22,0.00007489,0.00005510,0.00001886,-0.00012815,0.00003448,-0.00000436 ,0.00000893,-0.00001754,-0.00000387,0.00000970,0.00001055,0.00000108,- 0.00000169,-0.00000511,-0.00000454,0.00000781,0.00001401,0.00000124,-0 .00000085,-0.00000106,-0.00000421,-0.00000100,0.00001614,0.00000374,-0 .00000489,-0.00001346,-0.00000225,0.00000094,-0.00000253,-0.00002955,0 .00004139,0.00001742,0.01535805,0.00303621,0.04761881,0.00012482,0.000 31938,0.00003377,-0.00093632,0.00060440,0.00242758,-0.00003938,-0.0002 8971,-0.00077997,-0.00026407,0.00005098,-0.00004898,0.00003141,-0.0000 8242,0.00010411,0.00002399,0.00004613,-0.00003379,-0.00007146,0.000016 83,-0.00000479,-0.00013615,0.00004271,0.00003291,0.00009029,-0.0000821 9,-0.00078715,-0.00000293,0.00000369,0.00001030,-0.00000148,-0.0000221 5,-0.00008860,-0.00004394,0.00001441,-0.00000015,-0.00012335,-0.000574 73,0.00029531,0.00203072,0.00028025,-0.00128006,0.00009655,-0.00251542 ,0.00306792,0.00205068,0.00013150,-0.00225767,0.00333044,-0.00399716,- 0.00371933,-0.12949318,0.08170650,-0.11083485,-0.01152248,0.00032253,- 0.01126891,0.00232282,0.00343581,-0.00604669,-0.00124137,0.00122146,-0 .00160133,-0.00092107,-0.00048807,0.00091400,-0.00010095,0.00025293,0. 00015411,0.00008785,-0.00053143,0.00019078,0.00003450,0.00001926,0.000 00394,-0.00000372,0.00001565,0.00001529,-0.00000372,-0.00000294,-0.000 01504,-0.00000532,0.00001664,0.00001294,-0.00000289,-0.00000559,0.0000 1013,-0.00000129,-0.00001436,0.00000471,0.00000461,-0.00000457,-0.0000 1396,-0.00000905,-0.00000194,-0.00000275,0.00000625,0.00000046,0.00000 210,0.00005742,-0.00001120,-0.00003602,0.13433881,0.00006112,0.0000268 6,-0.00010113,-0.00006345,0.00319534,0.00019134,-0.00021823,0.00044764 ,-0.00060130,0.00013066,0.00002623,0.00023370,0.00001849,0.00008032,-0 .00015968,0.00000760,0.00001317,-0.00002274,-0.00000009,-0.00000640,0. 00001139,0.00003613,-0.00002211,-0.00002093,0.00002310,0.00005883,-0.0 0011586,-0.00000357,0.00000472,0.00001297,-0.00000962,-0.00001384,-0.0 0000699,-0.00001274,0.00002967,0.00002469,-0.00005746,0.00001607,-0.00 004925,0.00000795,-0.00008520,0.00017890,-0.00086085,-0.00064372,-0.00 131323,-0.00028999,-0.00552913,-0.00026103,0.01904457,-0.01188062,0.02 221157,0.07360026,-0.11727904,0.08504369,-0.00923429,0.01168144,-0.009 97315,-0.00270346,0.00016578,-0.00328829,0.00003952,0.00004459,-0.0001 4865,-0.00002434,0.00000472,0.00008316,-0.00007669,0.00010773,0.000220 56,0.00000198,-0.00026672,0.00000993,0.00001013,-0.00000324,-0.0000194 4,-0.00000550,0.00001284,0.00001974,0.00000180,-0.00000648,-0.00001042 ,-0.00000606,0.00001495,0.00001723,-0.00000052,-0.00000318,0.00000292, -0.00000211,-0.00000237,0.00001255,0.00000506,-0.00000620,-0.00001789, 0.00000041,0.00000049,-0.00000194,-0.00000445,0.00000661,0.00000111,0. 00047978,-0.00051078,0.00118320,-0.07988496,0.12034766,-0.00021205,-0. 00031934,0.00060313,0.00191575,-0.00022861,-0.00082958,-0.00032681,0.0 0062040,0.00018813,0.00023518,0.00003669,0.00034554,-0.00005238,0.0000 3044,-0.00019409,-0.00002939,-0.00006934,0.00016258,0.00001064,0.00007 941,-0.00004083,-0.00004443,0.00000502,0.00016245,-0.00016074,-0.00032 634,0.00131535,0.00002407,-0.00003167,-0.00008651,0.00000761,0.0000845 6,0.00011867,0.00003160,-0.00015312,-0.00010953,0.00046163,0.00053559, -0.00019908,-0.00230095,-0.00037270,0.00000561,0.00049507,0.00033665,- 0.00194271,-0.00061385,-0.00006554,0.00365216,-0.00389048,0.00178823,0 .00126085,-0.11405092,0.08712319,-0.16644438,-0.00904184,0.00747997,-0 .01306658,-0.00568554,-0.00340674,0.00065220,0.00093670,-0.00117792,0. 00193810,0.00087459,0.00028835,-0.00105742,0.00042690,-0.00087212,-0.0 0155516,-0.00015764,0.00206188,-0.00020583,-0.00006103,0.00001418,0.00 012402,0.00003576,-0.00008852,-0.00013334,-0.00000812,0.00004224,0.000 07543,0.00004167,-0.00010381,-0.00011491,0.00000324,0.00002355,-0.0000 2528,0.00001658,0.00002459,-0.00007805,-0.00003497,0.00004106,0.000119 29,0.00001018,0.00000278,0.00001270,0.00000128,-0.00000964,-0.00000494 ,-0.00010852,-0.00010741,0.00010485,0.13143114,-0.09335950,0.17524975, 0.00409624,0.00014362,0.00231016,-0.00010237,0.00003887,-0.00013910,-0 .00137636,-0.00093321,0.00028528,0.00269969,0.00052022,0.00213301,-0.0 0023087,0.00063127,0.00065694,0.00000301,-0.00002126,-0.00007485,0.000 07816,-0.00009712,0.00009522,0.00023215,-0.00012433,-0.00020579,-0.004 45175,0.00037622,-0.00116075,0.00000253,-0.00000149,-0.00000402,-0.000 00718,-0.00004969,-0.00001870,-0.00002904,0.00005736,-0.00007430,0.000 22755,-0.00001064,-0.00097218,0.00396540,0.00726343,-0.00542894,0.0007 6820,-0.00287710,0.00095274,0.00058003,0.00055844,-0.00041038,-0.00016 316,0.00036022,0.00043995,-0.00065104,0.00017483,-0.00029471,0.0004530 9,-0.00129250,0.00034883,0.00084746,0.00138512,-0.00001408,-0.03994796 ,0.00321233,0.00832787,0.00801012,-0.00856562,0.00014311,0.00044361,-0 .00082120,0.00033648,0.00103035,0.00045038,0.00017391,0.00009762,0.000 00836,-0.00005879,0.00005937,-0.00000629,0.00003593,0.00000461,-0.0000 1688,-0.00000871,0.00000538,-0.00000023,-0.00000230,0.00001245,0.00001 621,-0.00001397,-0.00005649,0.00000994,0.00000382,-0.00000916,0.000000 61,0.00000071,-0.00000328,-0.00000235,-0.00000629,0.00001968,-0.000010 09,0.00000846,-0.00004047,0.00002312,-0.00004456,0.00019391,-0.0000040 4,-0.00016431,0.02483520,-0.00046882,0.00020144,0.00038150,0.00011001, 0.00032993,0.00023768,-0.00185625,-0.00414613,0.00170694,-0.00001956,0 .00050622,-0.00120606,0.00019767,-0.00001944,0.00016633,0.00000640,0.0 0004596,-0.00003918,-0.00001044,-0.00000217,0.00000933,0.00014894,0.00 006739,-0.00008544,0.00057829,0.00089913,-0.00179458,-0.00000014,-0.00 000040,-0.00000035,-0.00000419,-0.00002481,-0.00004772,0.00000113,0.00 000537,0.00007377,-0.00035145,-0.00022621,-0.00014925,-0.00038215,-0.0 0509679,0.00135449,-0.00051968,-0.00008559,-0.00069975,-0.00015638,0.0 0009465,0.00001016,0.00018056,-0.00058343,-0.00012640,0.00000810,0.001 16580,-0.00021078,-0.00071553,-0.00199388,-0.00091808,0.00229725,0.002 31248,0.00296460,0.00113912,-0.35150748,-0.03397423,0.00024122,-0.0114 2020,-0.00177427,0.00007604,-0.00053816,-0.00019562,-0.00015462,0.0007 2851,0.00030751,0.00003766,-0.00008574,-0.00021821,-0.00001466,-0.0000 6389,0.00007571,0.00000966,-0.00002850,-0.00001976,-0.00000275,-0.0000 0503,0.00001748,0.00000559,0.00001785,-0.00004988,-0.00001139,0.000072 49,0.00004360,0.00000239,-0.00000131,-0.00000665,-0.00000571,0.0000004 6,-0.00000209,-0.00001348,0.00002180,0.00000481,0.00000824,0.00003801, 0.00001523,-0.00003589,-0.00002157,0.00013127,-0.00055309,0.36894672,0 .00230043,0.00057766,-0.00252532,0.00021782,0.00016601,0.00020684,0.00 218076,0.00319425,0.00169061,0.00158459,-0.00549801,-0.00524130,0.0005 3064,0.00038249,0.00031673,0.00003973,0.00005612,0.00000018,0.00002792 ,0.00003342,-0.00002231,-0.00000337,0.00030326,0.00002846,-0.00170562, 0.00010190,0.00024089,0.00000486,-0.00000546,-0.00001620,-0.00003364,0 .00000590,-0.00003863,-0.00008703,-0.00013940,0.00011415,-0.00019900,0 .00003111,-0.00002467,-0.00066245,-0.02370436,0.00272143,0.00063008,-0 .00054811,0.00126796,-0.00005477,0.00021738,-0.00017055,-0.00009372,0. 00003717,-0.00001695,-0.00015127,-0.00014983,0.00005517,0.00094811,0.0 0037807,0.00097127,-0.00413660,-0.00218745,-0.00585989,0.00316650,-0.0 3425506,-0.05632925,0.00183021,0.02560376,0.00406079,0.00028013,0.0014 6483,-0.00049578,0.00051454,0.00004392,0.00025714,-0.00002430,-0.00005 616,0.00017687,0.00002500,0.00004897,-0.00003329,-0.00000384,-0.000003 49,0.00002439,0.00001066,-0.00001138,-0.00003225,0.00000013,-0.0000139 3,0.00002718,-0.00000429,-0.00002139,-0.00006207,-0.00000976,0.0000060 3,0.00002641,-0.00000446,0.00000188,-0.00000088,-0.00003768,0.00005011 ,0.00002294,0.00010076,0.00006375,0.00015836,0.00006663,0.00001984,-0. 00000634,-0.00748885,0.03402903,0.05915226,-0.00157228,-0.00468261,0.0 0230057,0.00003770,0.00009319,0.00006739,-0.00007110,0.00000427,-0.000 08052,0.00007784,-0.00021817,0.00003873,-0.00002916,0.00003230,-0.0000 2259,0.00000181,0.00001257,-0.00000700,-0.00000166,0.00000351,0.000005 92,0.00002483,-0.00001116,-0.00002430,0.00473792,0.00119836,0.00097099 ,-0.00001121,-0.00000585,-0.00001568,0.00000016,-0.00000775,-0.0000086 3,0.00000173,0.00000738,0.00001232,-0.00000366,-0.00002637,-0.00008820 ,0.00052892,0.00000770,-0.00022389,-0.00008995,-0.00014773,0.00016717, -0.00000733,0.00003498,0.00002089,0.00004852,-0.00013829,-0.00004744,- 0.00001721,0.00027170,-0.00006837,0.00007077,-0.00049127,0.00004792,0. 00003799,0.00029194,0.00013187,0.00122078,-0.00003554,0.00076001,0.003 66327,0.00072782,0.00196004,-0.03533541,-0.03264101,0.02857489,0.00236 304,0.00204135,-0.00263077,-0.00160230,-0.00031910,-0.00061036,-0.0000 1091,0.00012730,0.00003088,-0.00031272,0.00002547,0.00005363,0.0000409 8,-0.00008532,0.00001434,0.00010018,0.00002482,-0.00005928,-0.00004647 ,0.00008896,0.00009151,0.00005728,0.00001103,0.00003497,-0.00000153,0. ,0.00000008,0.00000050,-0.00000081,0.00000049,-0.00000453,0.00000447,0 .00000184,-0.00001455,-0.00001149,0.00003531,-0.00117267,0.00007564,-0 .00040940,0.02657915,0.00107713,0.00778763,-0.00514712,-0.00007793,-0. 00014119,-0.00012843,0.00011831,0.00010171,0.00012303,0.00007265,-0.00 006000,-0.00015499,0.00002436,0.00004617,0.00002249,0.00000290,-0.0000 0112,-0.00002296,0.00001500,-0.00002513,0.00000882,0.00001195,-0.00000 367,-0.00002454,0.00012300,-0.00533413,0.00077918,-0.00001482,0.000014 80,0.00006743,-0.00000103,-0.00000832,-0.00000034,-0.00000363,0.000030 67,0.00002231,-0.00004511,-0.00000730,0.00005895,-0.00016994,-0.000063 64,-0.00010722,0.00020193,-0.00000837,0.00020776,-0.00001810,-0.000032 73,-0.00006501,-0.00000400,0.00015261,0.00010052,0.00001269,-0.0003362 3,0.00009191,0.00011287,0.00067035,0.00011716,-0.00028719,-0.00037358, -0.00036741,-0.00019679,0.00073847,0.00095492,0.00142876,-0.00122262,- 0.00541212,-0.03174828,-0.26124725,0.14546067,-0.00416312,-0.00653757, 0.01720288,-0.00017445,0.00018542,0.00032029,0.00006521,-0.00046883,0. 00044046,0.00000318,0.00032991,-0.00012888,-0.00005490,0.00007922,0.00 012226,0.00000599,0.00005485,-0.00000595,0.00004349,-0.00000390,-0.000 04266,0.00000668,0.00001755,-0.00008619,0.00000020,0.00000008,-0.00000 189,-0.00000294,0.00000380,0.00000072,0.00000688,-0.00001133,0.0000053 7,0.00000146,0.00000773,-0.00004707,0.00009147,0.00019510,-0.00020851, 0.03341901,0.26492550,0.00130756,0.01834141,-0.00859357,0.00001388,0.0 0004321,0.00002905,-0.00005019,0.00000752,-0.00013783,0.00020935,0.000 24431,-0.00069099,0.00005063,0.00001454,0.00017887,0.00000444,0.000004 20,-0.00001341,0.00000082,-0.00000457,0.00000211,0.00001339,-0.0000068 4,-0.00000778,0.00125864,-0.00398423,0.00084357,-0.00001265,0.00000981 ,0.00003821,-0.00000087,-0.00000354,-0.00000820,-0.00000335,0.00001080 ,0.00001593,-0.00000979,0.00002221,-0.00001882,0.00006949,-0.00049566, 0.00024138,-0.00010346,0.00000502,-0.00000604,-0.00001230,0.00001727,0 .00001300,0.00002951,-0.00005576,-0.00002034,-0.00000820,0.00014233,-0 .00004966,-0.00001925,-0.00027463,-0.00002583,0.00011633,0.00017775,0. 00018280,0.00012330,0.00170831,0.00067073,0.00216028,-0.00224590,-0.00 448805,0.02875654,0.14649998,-0.15284601,-0.00238470,-0.00650477,0.011 21800,-0.00046368,0.00100647,-0.00025925,0.00030763,-0.00116990,-0.000 56594,-0.00009123,0.00028873,-0.00003287,-0.00000583,-0.00002073,0.000 03993,0.00001302,0.00012135,-0.00003191,-0.00000919,0.00001942,0.00005 566,0.00001392,0.00002536,-0.00002158,-0.00000069,0.00000007,-0.000001 13,-0.00000403,0.00000570,0.00000168,0.00000503,0.00000910,0.00000826, -0.00000736,-0.00000274,0.00002025,-0.00012582,0.00009487,-0.00051086, -0.03167903,-0.15251454,0.15827293,-0.00018456,-0.00003250,0.00007900, -0.00001957,-0.00003227,-0.00003122,0.00002655,0.00002241,0.00003709,0 .00001436,-0.00003384,0.00001009,0.00000242,0.00000976,-0.00000670,0.0 0000055,-0.00000025,-0.00000529,0.00000348,-0.00000587,0.00000204,0.00 000205,-0.00000026,-0.00000582,-0.00009657,-0.00008485,0.00024045,-0.0 0017326,-0.00004565,0.00009969,-0.00000022,-0.00000177,0.00000019,-0.0 0000092,0.00000716,0.00000539,-0.00001088,-0.00000178,0.00001645,-0.00 006107,0.00003558,-0.00007894,0.00006122,-0.00002580,0.00004643,0.0000 0038,-0.00000083,-0.00001696,-0.00000385,0.00003678,0.00002734,0.00000 111,-0.00007755,0.00002145,0.00002654,0.00015612,0.00002862,-0.0000711 7,-0.00008910,-0.00009427,0.00004123,-0.00008003,0.00015455,0.00022321 ,0.00004929,-0.00015551,0.00008654,0.00002221,-0.00002015,-0.00319164, -0.00051165,-0.00096475,0.00323851,-0.00208815,0.00013758,-0.04957941, 0.05852480,0.01062507,0.00250065,0.00768779,0.00054258,0.00675869,0.00 121581,0.00260556,-0.00077427,-0.00024665,0.00001277,0.00599197,0.0004 5100,0.00147752,0.00036716,0.00041951,-0.00000423,0.00000008,0.0000000 2,-0.00000043,-0.00000051,0.00000073,0.00000018,0.00000231,-0.00000372 ,0.00000112,0.00000201,0.00000156,-0.00001280,-0.00003331,0.00000119,- 0.00001306,0.00076545,0.00014779,0.00058449,0.03872350,-0.00010152,0.0 0026360,0.00020503,-0.00001005,-0.00001819,-0.00001667,0.00001591,0.00 001289,0.00002099,0.00000363,-0.00001480,0.00000053,0.00000261,0.00000 447,-0.00000318,0.00000023,-0.00000033,-0.00000165,0.00000163,-0.00000 215,0.00000053,-0.00000096,0.00000016,-0.00000112,-0.00017552,0.000001 80,0.00041336,0.00001289,-0.00005515,-0.00018019,-0.00000011,-0.000000 50,0.00000075,-0.00000062,0.00000226,0.00000191,-0.00000286,0.00000050 ,0.00000942,-0.00002828,0.00000828,-0.00003312,0.00002984,-0.00000523, 0.00002889,-0.00000068,-0.00000379,-0.00000874,-0.00000149,0.00002001, 0.00001382,0.00000145,-0.00004491,0.00001311,0.00001555,0.00009039,0.0 0001650,-0.00004079,-0.00005103,-0.00005341,-0.00000100,0.00001041,0.0 0012957,0.00013322,0.00006466,-0.00031672,-0.00001877,-0.00013279,-0.0 0055227,-0.00022103,-0.00033816,-0.00146838,0.00374993,-0.01387241,-0. 00426853,0.05846481,-0.33364746,-0.03134063,0.00150334,-0.00618296,0.0 0091726,0.00128379,0.00180995,-0.00125544,-0.00028190,0.00044010,0.000 36344,0.00037505,-0.00005922,0.00358244,0.00009734,-0.00024305,0.00020 413,0.00000010,0.00000003,-0.00000015,-0.00000028,0.00000034,0.0000001 4,0.00000083,-0.00000177,0.00000079,0.00000075,0.00000092,-0.00000681, -0.00000455,0.00000906,-0.00001788,0.00033954,0.00046189,-0.00158431,- 0.06437875,0.35162091,0.00005455,-0.00011451,-0.00016141,0.00006326,0. 00011347,0.00010428,-0.00009672,-0.00007696,-0.00012072,-0.00003559,0. 00005112,0.00003902,-0.00001525,-0.00002637,-0.00000510,-0.00000243,-0 .00000035,0.00002030,-0.00001253,0.00002050,-0.00000795,-0.00001266,0. 00000380,0.00002213,0.00001833,-0.00007606,0.00004680,0.00004242,0.000 14314,-0.00049032,0.00000098,0.00000796,0.00000068,0.00000270,-0.00002 568,-0.00001999,0.00004119,0.00000771,-0.00004124,0.00011129,-0.000033 12,0.00016095,-0.00017892,0.00001441,-0.00016455,0.00001069,0.00002202 ,0.00005197,0.00000626,-0.00012443,-0.00008350,-0.00000949,0.00027287, -0.00007540,-0.00009041,-0.00054693,-0.00009441,0.00024180,0.00031099, 0.00031402,0.00003979,0.00012180,-0.00030182,-0.00008019,-0.00022003,0 .00044028,-0.00000357,0.00071329,-0.00115228,-0.00085970,-0.00050342,0 .00059274,-0.00507826,0.02379172,0.00791430,0.01042531,-0.02978220,-0. 06163000,0.00586444,-0.02960110,0.00000126,0.00262331,-0.00105281,-0.0 0439350,-0.00001813,0.00020777,-0.00091076,0.00165715,0.00265802,-0.00 389496,0.00029847,-0.00150962,0.00022675,-0.00000008,-0.00000009,0.000 00162,0.00000250,-0.00000291,-0.00000072,-0.00000613,0.00001017,-0.000 00507,-0.00000247,-0.00000615,0.00003944,-0.00000943,-0.00000279,0.000 01769,0.00066534,-0.00168659,-0.00353256,-0.01420463,0.03581267,0.0660 2883,0.00000827,0.00003110,0.00000275,0.00000529,0.00000945,0.00000875 ,-0.00000882,-0.00000701,-0.00000952,-0.00000320,0.00000577,0.00000435 ,-0.00000106,-0.00000246,-0.00000107,-0.00000034,-0.00000038,0.0000024 0,-0.00000123,0.00000214,-0.00000105,-0.00000183,0.00000088,0.00000283 ,-0.00025675,0.00005787,0.00009751,0.00054065,0.00005921,0.00014301,0. 00000009,0.00000116,0.00000038,0.00000019,-0.00000310,-0.00000243,0.00 000604,0.00000118,-0.00000382,0.00000716,-0.00000523,0.00001506,-0.000 01460,0.00000065,-0.00001440,0.00000246,0.00000204,0.00000441,-0.00000 052,-0.00000905,-0.00000613,-0.00000139,0.00002180,-0.00000612,-0.0000 0880,-0.00004520,-0.00000828,0.00002178,0.00002574,0.00002668,0.000012 13,0.00002137,-0.00000284,-0.00002885,-0.00006806,0.00000550,0.0000009 4,-0.00000532,0.00000531,0.00029844,-0.00040630,0.00009583,0.00676115, 0.00189925,0.00268741,0.00358305,-0.00505266,0.00579368,-0.03990838,-0 .00649046,0.01646573,0.00331248,0.00397880,-0.00479384,0.00548704,0.00 206705,0.00141205,-0.00078484,0.00011595,0.00002837,-0.00359701,-0.000 62860,-0.00115162,0.00000004,0.,0.00000018,0.00000028,-0.00000027,-0.0 0000005,-0.00000047,0.00000084,-0.00000042,0.00000062,-0.00000044,0.00 000262,-0.00000084,0.00000058,-0.00000005,-0.00001541,0.00000697,-0.00 000111,-0.00402259,-0.00086390,-0.00101536,0.02898734,0.00000159,-0.00 001571,-0.00001075,0.00000127,0.00000189,0.00000200,-0.00000113,-0.000 00135,-0.00000206,-0.00000060,0.00000293,-0.00000286,0.00000054,-0.000 00046,0.00000084,-0.00000007,-0.00000024,0.00000088,-0.00000036,0.0000 0066,-0.00000041,-0.00000064,0.00000039,0.00000127,0.00002524,-0.00004 008,-0.00027756,0.00017062,0.00000382,-0.00036639,0.00000001,0.0000004 8,0.00000011,-0.00000006,-0.00000106,-0.00000083,0.00000271,0.00000114 ,-0.00000154,0.00000184,-0.00000072,0.00000654,-0.00000526,0.00000381, -0.00000377,-0.00000055,-0.00000049,0.00000104,0.00000056,-0.00000261, -0.00000213,0.00000019,0.00000472,-0.00000118,-0.00000115,-0.00000939, -0.00000136,0.00000372,0.00000529,0.00000554,0.00001280,0.00000156,-0. 00003469,0.00000676,0.00002653,-0.00000299,-0.00000050,0.00002936,0.00 004908,0.00000439,0.00053910,-0.00031568,0.00180689,-0.00011296,-0.002 54314,0.00099242,0.01119889,-0.01085747,-0.00644362,-0.17520539,0.1435 3764,-0.00199791,-0.01410364,0.02363755,0.00227600,-0.00445026,-0.0025 0959,0.00005204,-0.00021618,-0.00069605,-0.00103435,0.00026996,0.00125 975,0.00000002,0.,0.00000006,0.00000003,0.,-0.00000002,-0.00000011,0.0 0000030,-0.00000006,-0.00000036,-0.00000011,0.00000102,0.00000015,0.00 000063,0.00000121,-0.00000111,-0.00001173,-0.00001102,-0.00082707,0.00 067709,-0.00007611,0.00521181,0.18197991,0.00000589,-0.00007703,-0.000 02233,-0.00003131,-0.00005410,-0.00005090,0.00004404,0.00003693,0.0000 5525,0.00001817,-0.00003192,-0.00001033,0.00000594,0.00001352,0.000005 02,0.00000131,0.00000066,-0.00001205,0.00000647,-0.00001153,0.00000499 ,0.00000970,-0.00000262,-0.00001393,0.00006361,-0.00023950,-0.00047630 ,0.00005682,0.00019339,0.00013166,-0.00000051,-0.00000494,-0.00000137, -0.00000118,0.00001490,0.00001147,-0.00002609,-0.00000593,0.00001846,- 0.00005247,0.00003986,-0.00008297,0.00009173,-0.00001994,0.00007388,-0 .00000332,-0.00000608,-0.00002587,-0.00000459,0.00006155,0.00004242,0. 00000277,-0.00012946,0.00003421,0.00004093,0.00025744,0.00004366,-0.00 011160,-0.00014664,-0.00014586,0.00000114,-0.00011711,0.00009735,0.000 07067,0.00016375,-0.00020158,0.00005251,-0.00008069,-0.00013480,-0.000 16099,0.00150521,-0.00000684,0.00265245,-0.00303226,-0.00288542,0.0009 0410,0.01887876,-0.01607684,0.01628531,0.14442048,-0.23409287,0.000157 91,-0.00634371,0.00733722,0.00131937,-0.00150871,0.00083048,-0.0000129 8,-0.00078783,-0.00005121,-0.00085568,-0.00053006,0.00069178,-0.000000 04,0.00000001,-0.00000093,-0.00000124,0.00000151,0.00000035,0.00000341 ,-0.00000512,0.00000239,0.00000229,0.00000301,-0.00001978,-0.00000228, -0.00000234,-0.00000064,-0.00000604,0.00000595,0.00000749,-0.00099654, -0.00016859,0.00058903,-0.01939773,-0.15208168,0.24398161,0.00004567,0 .00003923,0.00005353,0.00000747,0.00001357,0.00001247,-0.00001211,-0.0 0000992,-0.00001495,-0.00000817,0.00000035,0.00000879,-0.00000237,-0.0 0000277,-0.00000609,-0.00000037,-0.00000028,0.00000276,-0.00000173,0.0 0000259,-0.00000121,-0.00000215,0.00000056,0.00000280,0.00007264,0.000 02158,0.00006340,0.00053737,0.00010333,0.00006814,0.00000017,0.0000012 8,0.00000028,0.00000041,-0.00000329,-0.00000269,0.00000634,0.00000053, -0.00000430,0.00000843,-0.00000050,0.00001916,-0.00002115,0.00000332,- 0.00001880,0.00000112,0.00000224,0.00000677,0.00000116,-0.00001570,-0. 00001023,-0.00000051,0.00003314,-0.00000833,-0.00001139,-0.00006464,-0 .00001199,0.00002939,0.00003712,0.00003772,0.00000875,0.00002002,-0.00 002928,-0.00002626,-0.00000167,0.00002426,-0.00025028,0.00001989,0.000 07353,0.00002525,0.00028842,-0.00015016,0.00703812,0.00122907,0.002674 25,-0.00066892,-0.00025482,0.00003639,0.00572263,0.00049659,0.00153948 ,0.00339380,-0.00263424,0.00023711,-0.04965584,0.05711282,0.01147256,0 .00284521,0.00736208,0.00055333,-0.00354683,-0.00085107,-0.00091807,0. 00000002,0.,0.00000023,0.00000036,-0.00000040,-0.00000010,-0.00000071, 0.00000099,-0.00000061,-0.00000047,-0.00000081,0.00000479,0.00000414,- 0.00000002,0.00000237,0.00000673,-0.00000532,-0.00000403,-0.00102457,- 0.00015174,-0.00023266,0.00056092,-0.00007080,0.00007993,0.03906638,0. 00000772,-0.00006111,-0.00000812,-0.00002118,-0.00003667,-0.00003447,0 .00003005,0.00002517,0.00003799,0.00001297,-0.00002100,-0.00000747,0.0 0000372,0.00000883,0.00000298,0.00000087,0.00000053,-0.00000809,0.0000 0439,-0.00000766,0.00000329,0.00000623,-0.00000176,-0.00000935,0.00002 637,-0.00005215,-0.00001394,-0.00000961,0.00017412,0.00037581,-0.00000 034,-0.00000335,-0.00000083,-0.00000076,0.00000997,0.00000776,-0.00001 754,-0.00000430,0.00001303,-0.00003656,0.00002207,-0.00005659,0.000062 59,-0.00001300,0.00005136,-0.00000220,-0.00000440,-0.00001732,-0.00000 310,0.00004158,0.00002867,0.00000200,-0.00008800,0.00002346,0.00002791 ,0.00017560,0.00002982,-0.00007638,-0.00010009,-0.00010010,-0.00000817 ,-0.00006724,0.00008640,0.00002677,0.00005504,-0.00009255,0.00002610,- 0.00006013,-0.00022875,-0.00006142,-0.00012741,0.00041166,0.00124466,0 .00156979,-0.00105474,-0.00022632,0.00057713,0.00004071,0.00026393,0.0 0004372,0.00360906,0.00367035,-0.01300196,-0.00493800,0.05685738,-0.33 541175,-0.03761544,0.00125316,-0.00462117,0.00092686,-0.00050248,0.000 20894,-0.00096617,-0.00000002,0.00000001,-0.00000063,-0.00000084,0.000 00099,0.00000026,0.00000229,-0.00000353,0.00000164,0.00000152,0.000002 02,-0.00001347,-0.00000073,-0.00000150,-0.00000153,0.00000162,0.000003 94,0.00000836,-0.00014991,-0.00009828,-0.00006952,0.00025712,-0.000623 78,-0.00029188,-0.06187373,0.35090039,-0.00000181,-0.00013666,-0.00001 638,-0.00002529,-0.00004444,-0.00004138,0.00003781,0.00003155,0.000047 68,0.00001757,-0.00001889,-0.00001991,0.00000609,0.00001014,0.00000578 ,0.00000100,0.00000063,-0.00000907,0.00000517,-0.00000868,0.00000371,0 .00000670,-0.00000192,-0.00001013,-0.00001024,0.00001297,0.00005934,0. 00015251,-0.00018664,-0.00002314,-0.00000041,-0.00000379,-0.00000089,- 0.00000100,0.00001127,0.00000892,-0.00001941,-0.00000402,0.00001573,-0 .00004542,0.00002002,-0.00006650,0.00007452,-0.00001139,0.00006337,-0. 00000335,-0.00000646,-0.00002074,-0.00000347,0.00004982,0.00003378,0.0 0000279,-0.00010743,0.00002896,0.00003474,0.00021559,0.00003703,-0.000 09517,-0.00012336,-0.00012392,-0.00000904,-0.00007217,0.00010068,0.000 03865,0.00007735,-0.00012168,0.00009634,-0.00014254,-0.00056556,0.0000 7833,-0.00119912,0.00059657,0.00271323,-0.00077691,-0.00458300,0.00001 345,0.00016569,-0.00089693,0.00164954,0.00259082,-0.00383235,-0.004729 06,0.02494532,0.00601608,0.01171329,-0.03877870,-0.06357857,0.00547934 ,-0.02860384,0.00073345,-0.00120433,0.00085281,0.00115384,0.00000002,0 .,-0.00000074,-0.00000105,0.00000125,0.00000031,0.00000283,-0.00000416 ,0.00000218,0.00000151,0.00000242,-0.00001609,0.00000052,-0.00000080,- 0.00000315,0.00000409,-0.00000432,0.00001726,-0.00023632,-0.00009924,0 .00011248,-0.00017064,0.00124280,0.00039340,-0.01448573,0.04004934,0.0 6381433,0.00015797,-0.00023777,0.00008014,-0.00002672,-0.00004805,-0.0 0004376,0.00003981,0.00003164,0.00005028,0.00001104,-0.00003631,-0.000 00057,0.00000725,0.00001086,-0.00000338,0.00000067,-0.00000148,-0.0000 0496,0.00000410,-0.00000651,0.00000137,-0.00000097,0.00000039,-0.00000 364,0.00009423,0.00082975,0.00049419,-0.00017706,0.00006419,0.00000764 ,-0.00000033,-0.00000105,0.00000141,-0.00000167,0.00000665,0.00000487, -0.00000518,0.00000463,0.00002316,-0.00009751,0.00002257,-0.00006660,0 .00007166,-0.00000918,0.00005641,-0.00000413,-0.00000913,-0.00002282,- 0.00000407,0.00005354,0.00003561,0.00000326,-0.00011671,0.00003112,0.0 0003862,0.00022959,0.00004272,-0.00010081,-0.00012852,-0.00013053,0.00 007347,-0.00005010,0.00009101,-0.00027972,-0.00014561,0.00001944,0.000 08860,-0.00025645,-0.00022171,-0.00337041,-0.00037961,-0.00049487,0.00 443508,0.00344394,-0.00511760,0.00535182,0.00209260,0.00158047,-0.0008 3332,0.00002067,-0.00013860,0.00683426,0.00180772,0.00249007,0.0035455 5,-0.00481765,0.00606619,-0.04127712,-0.00786813,0.01623500,0.00039790 ,-0.00021022,0.00033365,0.00000027,0.00000006,-0.00000046,-0.00000079, 0.00000104,0.00000030,0.00000282,-0.00000434,0.00000140,0.00000189,0.0 0000265,-0.00001723,0.00000065,-0.00000383,0.00000725,-0.00005231,-0.0 0003656,-0.00002873,0.00040619,0.00025064,-0.00019949,-0.00093902,-0.0 0018592,-0.00021385,-0.00414807,-0.00079965,-0.00109015,0.02974906,-0. 00000430,0.00074956,0.00020993,0.00004975,0.00009451,0.00008366,-0.000 08517,-0.00006376,-0.00010016,-0.00002193,0.00004911,0.00001626,-0.000 01158,-0.00001828,-0.00000634,-0.00000171,0.00000098,0.00001212,-0.000 00914,0.00001331,-0.00000375,-0.00000609,0.00000025,0.00001073,-0.0001 4466,-0.00002254,0.00041869,0.00003162,-0.00025182,-0.00008492,0.00000 081,0.00000409,-0.00000102,0.00000295,-0.00001510,-0.00001199,0.000012 34,-0.00000002,-0.00002414,0.00006600,-0.00001483,0.00006938,-0.000122 35,-0.00002730,-0.00013575,0.00001693,0.00003075,0.00004007,-0.0000005 7,-0.00009667,-0.00006062,-0.00001280,0.00022638,-0.00006442,-0.000081 60,-0.00045544,-0.00008285,0.00020590,0.00025773,0.00026137,-0.0000167 6,0.00002474,0.00000562,0.00008442,0.00030189,-0.00084313,-0.00006154, -0.00002179,0.00015151,-0.00086814,-0.00045379,0.00155403,-0.00199180, -0.01445929,0.02417462,0.00222719,-0.00463818,-0.00228482,0.00010175,- 0.00043689,-0.00076852,0.00176134,0.00026085,-0.00270981,0.00115553,0. 01115967,-0.01114052,-0.00771151,-0.17424818,0.14343135,0.00008246,0.0 0065420,-0.00056044,-0.00000022,-0.00000008,0.00000109,0.00000190,-0.0 0000216,-0.00000061,-0.00000361,0.00000740,-0.00000366,0.00000222,-0.0 0000488,0.00002871,0.00000637,0.00000319,-0.00001463,-0.00002134,0.000 09122,0.00005385,-0.00007148,-0.00072781,0.00125371,-0.00019034,0.0000 4773,0.00008345,-0.00084736,0.00059090,0.00005625,0.00647985,0.1813890 6,0.00003189,0.00022374,-0.00004175,0.00003719,0.00006920,0.00006199,- 0.00006061,-0.00004517,-0.00006928,-0.00001695,0.00003521,0.00001987,- 0.00000891,-0.00001513,-0.00000347,-0.00000141,0.00000035,0.00001064,- 0.00000709,0.00001098,-0.00000354,-0.00000677,0.00000141,0.00001070,0. 00071185,-0.00227293,-0.00116119,0.00005667,-0.00028063,-0.00019667,0. 00000063,0.00000384,-0.00000019,0.00000188,-0.00001311,-0.00001029,0.0 0001371,0.00000189,-0.00001774,0.00004103,-0.00001131,0.00005984,-0.00 009183,-0.00001554,-0.00010077,0.00001172,0.00002084,0.00003001,-0.000 00064,-0.00007117,-0.00004577,-0.00000910,0.00016395,-0.00004636,-0.00 005787,-0.00033027,-0.00005810,0.00014646,0.00018616,0.00018837,0.0000 0886,0.00002721,-0.00000677,-0.00006004,0.00004920,-0.00030397,-0.0000 3899,0.00035715,0.00017179,-0.00052387,-0.00005175,-0.00077864,-0.0001 8536,-0.00317838,0.00773447,0.00141604,-0.00159333,0.00072990,-0.00008 304,-0.00071469,0.00003694,0.00255924,-0.00250429,-0.00248276,0.001327 81,0.01792461,-0.01611981,0.01579238,0.14452149,-0.23278790,0.00005471 ,0.00094704,-0.00066772,-0.00000008,-0.00000007,0.00000089,0.00000150, -0.00000170,-0.00000044,-0.00000283,0.00000553,-0.00000277,0.00000144, -0.00000360,0.00002122,0.00000377,0.00000513,-0.00000703,-0.00000797,0 .00005171,0.00001077,0.00009329,-0.00035690,0.00035526,-0.00021867,0.0 0005229,-0.00003695,-0.00107558,-0.00017807,0.00068755,-0.01985195,-0. 15302173,0.24481435,-0.00003380,0.00003701,-0.00019164,0.00018193,0.00 019252,0.00021778,0.00154906,0.00226705,0.00180436,-0.00772437,-0.0026 7272,0.00044981,-0.00016120,-0.00167607,0.00067334,0.00000201,0.000540 55,0.00069600,0.00015511,0.00036023,-0.00036520,0.00139577,0.00977565, 0.00303485,-0.00007010,-0.00006390,-0.00006162,0.00000299,-0.00000413, -0.00001147,0.00000492,0.00011387,-0.00022551,0.00044376,-0.00106888,0 .00148492,-0.06837102,-0.07317757,-0.01452856,-0.00591750,-0.02710113, -0.00446010,0.00140683,0.00002327,0.00092602,0.00005886,-0.00004329,-0 .00026965,0.00000864,-0.00013640,-0.00003497,-0.00010024,0.00010868,0. 00004201,0.00074957,0.00000404,0.00062499,-0.00336685,-0.00156023,-0.0 0323767,0.00034353,-0.00078618,-0.00078701,-0.00005843,0.00007920,0.00 019872,0.00007828,-0.00007713,-0.00023788,-0.00003288,0.00023541,0.000 08390,0.00001635,-0.00000344,-0.00003097,0.00000366,-0.00001998,-0.000 00140,-0.00000185,-0.00000045,0.00000539,0.00000526,-0.00001483,-0.000 01150,0.00000073,0.00000655,-0.00001374,-0.00000177,0.00001855,0.00000 005,-0.00000375,0.00000492,0.00001452,-0.00010720,-0.00001234,0.000019 80,-0.00005559,-0.00006849,-0.00010474,0.00007426,0.00004904,0.0001385 6,-0.00000626,0.00001314,0.00006638,-0.00036073,0.00020226,0.00076862, 0.00001117,-0.00000747,0.00000558,-0.00000110,-0.00000025,0.00000467,0 .00000052,0.00000030,-0.00000280,0.00000043,-0.00000195,-0.00000192,-0 .00000080,0.00000347,0.00000296,0.07432133,0.00001516,0.00004372,-0.00 005447,-0.00003321,0.00000757,0.00000011,0.00186409,-0.00338465,-0.000 44941,-0.00029490,0.00074628,-0.00022357,0.00020717,0.00027699,0.00007 684,-0.00000810,0.00010176,0.00018497,-0.00025818,0.00103172,0.0016757 3,-0.00004366,-0.00670099,-0.00273522,0.00003480,0.00000973,-0.0001254 7,-0.00000097,0.00000131,0.00000372,0.00025607,0.00005276,0.00010770,- 0.00030922,0.00111249,0.00001639,-0.07452697,-0.31148930,-0.04991527,- 0.00040942,-0.00154965,0.00099477,-0.00012838,0.00010837,-0.00013308,- 0.00003223,-0.00004665,-0.00004656,0.00007509,-0.00007311,0.00003211,0 .00005686,0.00018840,-0.00010209,-0.00034453,-0.00039901,-0.00008880,0 .00076221,0.00099875,0.00091092,0.00001252,0.00031303,-0.00027559,0.00 005192,-0.00004755,0.00023867,-0.00001760,0.00003605,0.00008211,-0.000 00617,-0.00011415,0.00003401,0.00000283,-0.00000420,-0.00001833,-0.000 00232,0.00000108,0.00001069,0.00000159,-0.00000389,-0.00000493,-0.0000 0210,0.00000502,0.00000597,0.00000023,-0.00000038,-0.00000087,-0.00000 066,0.00000328,0.00000474,0.00000152,-0.00000187,-0.00000554,-0.000047 01,0.00001646,0.00001584,0.00000428,0.00005188,0.00010069,0.00001535,0 .00001121,-0.00001000,-0.00000924,-0.00000700,0.00000802,0.00006960,0. 00017617,-0.00003602,-0.00000493,0.00000273,0.00000025,0.00000047,0.00 000029,-0.00000187,-0.00000022,-0.00000005,0.00000075,-0.00000028,0.00 000052,0.00000062,0.00000037,-0.00000122,-0.00000107,0.07840012,0.3312 0552,-0.00001291,0.00000999,0.00018639,0.00003701,0.00000858,0.0000330 5,0.00054405,0.00003072,0.00013895,0.00292059,0.00105149,0.00048956,0. 00028009,0.00041163,0.00019972,0.00094962,-0.00091893,-0.00274530,-0.0 0007419,-0.00103717,0.00330480,-0.00734496,-0.04116916,-0.01505898,0.0 0002014,-0.00003073,-0.00004900,0.00000157,-0.00000233,-0.00000608,-0. 00016412,-0.00088960,-0.00015495,-0.00032077,0.00455371,-0.00289655,-0 .01029183,-0.03750611,-0.05626693,-0.00236384,0.00510743,0.00032246,-0 .00007198,-0.00034583,0.00025420,0.00000386,0.00000843,-0.00000123,-0. 00001963,0.00000065,-0.00001013,-0.00001052,-0.00011340,0.00004237,0.0 0012613,0.00023592,0.00003715,-0.00078553,-0.00011981,-0.00058775,0.00 064461,0.00077520,-0.00037444,0.00007007,-0.00014611,0.00014129,0.0000 1495,-0.00003192,-0.00007295,-0.00002474,0.00004532,-0.00002133,-0.000 00444,0.00000817,0.00002515,0.00000429,-0.00000351,-0.00001261,-0.0000 0126,0.00000423,0.00000410,0.00000304,-0.00000518,-0.00000970,-0.00000 131,-0.00000025,0.00000341,0.00000292,-0.00000457,-0.00001062,-0.00000 237,0.00000318,0.00000879,0.00004018,0.00010242,0.00006650,0.00001602, -0.00015100,-0.00002056,0.00000622,-0.00000505,-0.00003508,-0.00000266 ,0.00000002,0.00000030,0.00035068,-0.00012020,-0.00014746,-0.00000196, -0.00000348,-0.00000278,-0.00000079,-0.00000058,0.00000339,0.00000020, -0.00000008,-0.00000150,0.00000053,-0.00000100,-0.00000144,-0.00000105 ,0.00000348,0.00000250,0.00874623,0.05353423,0.06830152,-0.00019805,-0 .00004796,0.00005865,-0.00010619,-0.00012502,-0.00028845,0.00044564,-0 .00001173,0.00058293,0.00314574,0.00166696,-0.00029081,0.00052676,0.00 010253,0.00004775,-0.00002366,-0.00003111,0.00034311,0.00058314,0.0007 7831,0.00245203,0.00515804,-0.00723165,0.00822159,0.00017785,0.0000449 6,-0.00051513,-0.00000555,0.00000722,0.00002022,-0.00036397,-0.0002996 7,0.00062064,0.00028519,-0.00080211,-0.00067555,-0.12050222,0.09106174 ,-0.08792334,-0.02219061,0.01962353,-0.01349486,-0.00543708,-0.0003997 6,-0.00020386,0.00017241,0.00072638,0.00061932,-0.00016824,0.00077982, -0.00032179,-0.00040387,-0.00017549,-0.00037894,0.00009525,-0.00079719 ,-0.00003043,-0.00004039,-0.00076073,-0.00034105,0.00070293,-0.0004868 2,-0.00309854,-0.00000910,-0.00008490,0.00099244,-0.00010252,0.0002783 6,0.00059123,-0.00002633,-0.00074477,0.00003659,-0.00001085,-0.0000115 5,-0.00002623,-0.00000765,0.00002379,0.00003658,0.00000474,-0.00001364 ,-0.00002183,-0.00001005,0.00003154,0.00002312,-0.00000204,-0.00000664 ,0.00001578,0.00000056,-0.00001279,0.00000791,0.00000798,-0.00000902,- 0.00002757,-0.00017301,0.00008637,0.00016729,-0.00000118,-0.00008015,- 0.00013374,-0.00017250,-0.00006086,0.00004932,0.00011576,-0.00001073,- 0.00009468,-0.00003396,-0.00004793,-0.00011459,-0.00000436,0.00001171, -0.00001835,0.00000331,0.00000194,-0.00001037,-0.00000094,-0.00000035, 0.00000475,-0.00000100,0.00000320,0.00000377,0.00000381,-0.00000678,-0 .00000549,0.00556048,-0.00535195,0.00671784,0.13300573,0.00003042,0.00 001388,0.00008309,0.00005623,0.00001724,0.00006262,0.00114159,-0.00028 877,0.00054609,-0.00037803,0.00110030,-0.00046363,0.00000706,0.0001371 5,-0.00001138,0.00000454,0.00037541,0.00036756,-0.00020199,-0.00017745 ,0.00017813,-0.00466632,0.00681895,-0.00759776,0.00001500,-0.00002925, -0.00008375,0.00000158,-0.00000243,-0.00000640,-0.00011623,0.00023537, -0.00077999,-0.00055555,0.00007999,-0.00060246,0.09237717,-0.16035956, 0.10262286,-0.00546312,0.00152767,-0.00108362,-0.00084346,0.00075313,- 0.00021555,0.00014123,-0.00010187,-0.00014241,-0.00005282,0.00011733,- 0.00010333,-0.00006705,-0.00007935,-0.00000093,0.00008465,0.00003008,0 .00021385,-0.00078416,-0.00049981,-0.00087835,0.00017991,-0.00025605,- 0.00054495,0.00016675,-0.00002055,0.00005012,0.00002257,-0.00003893,-0 .00007541,-0.00000815,0.00004093,-0.00001044,-0.00000375,0.00000165,0. 00000914,0.00000267,-0.00000582,-0.00000771,-0.00000062,0.00000164,0.0 0000338,0.00000275,-0.00000514,-0.00001040,-0.00000062,0.00000145,0.00 000149,0.00000104,-0.00000129,-0.00000944,-0.00000221,0.00000327,0.000 00903,0.00020981,-0.00004976,-0.00003284,0.00028615,0.00003556,0.00010 494,-0.00007708,0.00003200,0.00001317,0.00004685,-0.00000373,-0.000028 09,-0.00000572,0.00001388,0.00005450,0.00000493,-0.00000270,-0.0000030 8,-0.00000024,0.,0.00000248,0.00000026,0.00000004,-0.00000147,0.000000 60,-0.00000103,-0.00000121,-0.00000059,0.00000251,0.00000189,0.0160610 0,-0.01267940,0.01671122,-0.09761706,0.16326344,0.00003104,0.00011141, 0.00012948,0.00006939,-0.00001451,0.00007973,0.00044637,-0.00023397,0. 00021965,-0.00056187,0.00003482,-0.00000532,0.00009707,-0.00018924,0.0 0004913,0.00041483,0.00069217,-0.00127103,-0.00283360,-0.00399336,-0.0 0251519,-0.01159518,0.02237506,-0.02741091,0.00001287,-0.00002213,-0.0 0010718,0.00000061,-0.00000086,-0.00000236,0.00081590,0.00022151,-0.00 188019,-0.00021839,0.00176455,0.00212718,-0.08151493,0.09604688,-0.141 25268,0.00211105,-0.00377187,0.00379053,0.00125679,0.00107081,-0.00019 294,0.00022499,-0.00036051,0.00027297,-0.00017988,0.00006138,0.0001008 9,0.00003959,-0.00015045,0.00015430,-0.00000446,0.00028055,0.00005783, -0.00033865,-0.00040146,-0.00031867,0.00048902,-0.00061511,0.00095398, -0.00031577,-0.00011343,0.00023347,0.00000472,0.00004436,-0.00003987,- 0.00001848,0.00001305,0.00001676,-0.00000313,0.00001208,0.00002273,0.0 0000227,0.00000128,-0.00001155,-0.00000114,0.00000597,0.00000222,0.000 00078,-0.00000307,-0.00000297,0.00000034,-0.00000166,0.00000254,0.0000 0112,-0.00000758,-0.00000476,-0.00000098,0.00000119,0.00000345,0.00049 989,-0.00032966,-0.00028763,-0.00013055,-0.00038658,-0.00009294,0.0000 6304,-0.00000192,-0.00006110,0.00004962,-0.00000005,-0.00004158,0.0001 1574,0.00001498,0.00000711,0.00000025,-0.00000455,-0.00000246,-0.00000 055,-0.00000077,0.00000307,0.00000015,-0.00000022,-0.00000085,0.000000 23,-0.00000044,-0.00000083,-0.00000174,0.00000394,0.00000284,0.0045689 1,-0.00381166,0.00492178,0.08640275,-0.10834092,0.16235140\\0.00000044 ,0.00000009,0.00000028,0.00000004,-0.00000123,-0.00000001,-0.00000053, -0.00000016,-0.00000038,0.00000034,-0.00000018,0.00000022,0.00000038,- 0.00000034,0.00000025,0.00000030,-0.00000015,0.00000021,-0.00000011,-0 .00000005,-0.00000008,0.00000009,0.00000005,0.00000009,-0.00000004,0.0 0000023,0.,-0.00000035,0.00000082,-0.00000019,0.00000004,-0.00000026,- 0.00000001,0.00000034,-0.00000006,0.00000019,0.00000002,0.00000016,0.0 0000002,0.00000006,-0.00000008,0.00000004,-0.00000007,-0.00000033,-0.0 0000006,0.00000005,-0.00000073,0.00000002,-0.00000007,-0.00000094,-0.0 0000008,-0.00000032,-0.00000083,-0.00000023,-0.00000047,-0.00000084,-0 .00000031,-0.00000036,-0.00000032,-0.00000029,-0.00000004,0.00000005,- 0.00000002,0.00000010,0.00000009,0.00000003,0.00000040,0.00000025,0.00 000032,0.00000014,0.00000028,0.00000007,0.00000003,0.00000043,0.000000 03,0.00000019,0.00000052,0.00000019,0.00000008,0.00000074,0.00000014,- 0.00000017,0.00000063,-0.00000006,-0.00000034,0.00000041,-0.00000014,- 0.00000024,0.00000040,-0.00000012,-0.00000021,0.00000065,-0.00000035,- 0.00000007,-0.00000029,-0.00000003,0.00000051,-0.00000001,0.00000036,0 .00000027,-0.00000070,0.00000017,-0.00000045,-0.00000119,-0.00000034,- 0.00000026,0.00000001,-0.00000018,0.00000057,0.00000030,0.00000041,0.0 0000042,0.00000054,0.00000029,0.00000024,0.00000074,0.00000016,-0.0000 0053,0.00000044,-0.00000037,-0.00000036,0.00000027,-0.00000025,-0.0000 0017,0.00000024,-0.00000011,0.00000014,0.00000034,0.00000012\\\@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 2 hours 37 minutes 39.2 seconds. Elapsed time: 0 days 0 hours 39 minutes 43.7 seconds. File lengths (MBytes): RWF= 1415 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 3 14:57:22 2023.