Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_opt_toluene.com Output=isavuconazole_2113413_B3LYP_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-84472.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= 84474. 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 28-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=toluene) ---------------------------------------------------------------------- 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=13,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 2.18271 5.32061 7.73137 F -0.32145 7.43413 1.37052 F 2.90968 10.19584 4.81127 O 2.67834 5.92771 5.02149 H 1.72133 5.75741 5.01003 N 5.21819 6.06486 1.62407 N 4.96745 8.13937 2.52021 N 4.75823 7.17758 3.46474 N 1.86734 7.70444 8.76489 N -0.07253 9.18319 15.99205 C 5.23766 7.41798 1.44442 C 4.90971 5.95287 2.90272 C 4.39672 7.53885 4.81795 C 2.88394 7.33325 5.12588 C 1.9923 8.12014 4.08966 C 1.19483 7.42095 3.17321 C 0.44637 8.12651 2.23665 C 0.41329 9.52804 2.22717 C 1.23689 10.17444 3.11729 C 2.02856 9.51669 4.01397 C 2.52966 7.84055 6.47331 C 2.18808 7.11252 7.60481 C 1.74549 5.47747 9.37765 C 1.6292 6.81768 9.75509 C 1.26651 7.30358 11.10114 C 1.08232 6.42474 12.18177 C 0.73818 6.90346 13.43915 C 0.57113 8.28358 13.64284 C 0.75583 9.17064 12.56876 C 1.09968 8.68266 11.31502 C 0.21598 8.78109 14.93916 H 5.46395 7.88342 0.49469 H 4.78301 5.03512 3.45869 H 1.19299 6.33905 3.12279 H -0.29667 10.04068 1.58081 H 2.52401 8.91636 6.60601 H 1.58808 4.59902 9.98771 H 1.21258 5.35518 12.05028 H 0.59902 6.21736 14.26806 H 0.62774 10.23671 12.72537 H 1.24363 9.36209 10.48285 H 4.66046 8.58585 4.95421 H 4.96461 6.92234 5.52129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7964 estimate D2E/DX2 ! ! R2 R(1,23) 1.7106 estimate D2E/DX2 ! ! R3 R(2,17) 1.3487 estimate D2E/DX2 ! ! R4 R(3,20) 1.3687 estimate D2E/DX2 ! ! R5 R(4,5) 0.9721 estimate D2E/DX2 ! ! R6 R(4,14) 1.4243 estimate D2E/DX2 ! ! R7 R(6,11) 1.3651 estimate D2E/DX2 ! ! R8 R(6,12) 1.3201 estimate D2E/DX2 ! ! R9 R(7,8) 1.3642 estimate D2E/DX2 ! ! R10 R(7,11) 1.3232 estimate D2E/DX2 ! ! R11 R(8,12) 1.356 estimate D2E/DX2 ! ! R12 R(8,13) 1.4465 estimate D2E/DX2 ! ! R13 R(9,22) 1.3413 estimate D2E/DX2 ! ! R14 R(9,24) 1.3504 estimate D2E/DX2 ! ! R15 R(10,31) 1.1634 estimate D2E/DX2 ! ! R16 R(11,32) 1.0816 estimate D2E/DX2 ! ! R17 R(12,33) 1.0805 estimate D2E/DX2 ! ! R18 R(13,14) 1.5574 estimate D2E/DX2 ! ! R19 R(13,42) 1.0883 estimate D2E/DX2 ! ! R20 R(13,43) 1.0942 estimate D2E/DX2 ! ! R21 R(14,15) 1.5773 estimate D2E/DX2 ! ! R22 R(14,21) 1.4827 estimate D2E/DX2 ! ! R23 R(15,16) 1.4017 estimate D2E/DX2 ! ! R24 R(15,20) 1.3991 estimate D2E/DX2 ! ! R25 R(16,17) 1.3911 estimate D2E/DX2 ! ! R26 R(16,34) 1.0831 estimate D2E/DX2 ! ! R27 R(17,18) 1.402 estimate D2E/DX2 ! ! R28 R(18,19) 1.3742 estimate D2E/DX2 ! ! R29 R(18,35) 1.0884 estimate D2E/DX2 ! ! R30 R(19,20) 1.3651 estimate D2E/DX2 ! ! R31 R(21,22) 1.3882 estimate D2E/DX2 ! ! R32 R(21,36) 1.084 estimate D2E/DX2 ! ! R33 R(23,24) 1.3972 estimate D2E/DX2 ! ! R34 R(23,37) 1.081 estimate D2E/DX2 ! ! R35 R(24,25) 1.4763 estimate D2E/DX2 ! ! R36 R(25,26) 1.405 estimate D2E/DX2 ! ! R37 R(25,30) 1.4055 estimate D2E/DX2 ! ! R38 R(26,27) 1.3887 estimate D2E/DX2 ! ! R39 R(26,38) 1.0855 estimate D2E/DX2 ! ! R40 R(27,28) 1.405 estimate D2E/DX2 ! ! R41 R(27,39) 1.085 estimate D2E/DX2 ! ! R42 R(28,29) 1.4052 estimate D2E/DX2 ! ! R43 R(28,31) 1.4332 estimate D2E/DX2 ! ! R44 R(29,30) 1.3886 estimate D2E/DX2 ! ! R45 R(29,40) 1.0851 estimate D2E/DX2 ! ! R46 R(30,41) 1.0839 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.6875 estimate D2E/DX2 ! ! A2 A(5,4,14) 108.4122 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.4088 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.1143 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.4315 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.6617 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.8833 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.7425 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.4996 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.0303 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.4688 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.5448 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.7169 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.7379 estimate D2E/DX2 ! ! A15 A(8,13,14) 113.2499 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.2684 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.3241 estimate D2E/DX2 ! ! A18 A(14,13,42) 109.7335 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.6167 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.6218 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.8323 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.2566 estimate D2E/DX2 ! ! A23 A(4,14,21) 111.6997 estimate D2E/DX2 ! ! A24 A(13,14,15) 110.6915 estimate D2E/DX2 ! ! A25 A(13,14,21) 111.506 estimate D2E/DX2 ! ! A26 A(15,14,21) 106.9328 estimate D2E/DX2 ! ! A27 A(14,15,16) 120.1518 estimate D2E/DX2 ! ! A28 A(14,15,20) 121.2562 estimate D2E/DX2 ! ! A29 A(16,15,20) 118.5088 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.558 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.9838 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.3195 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.5727 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.6977 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.6202 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.8539 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.3579 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6452 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.1206 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.7169 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.1249 estimate D2E/DX2 ! ! A42 A(15,20,19) 120.0983 estimate D2E/DX2 ! ! A43 A(14,21,22) 128.3229 estimate D2E/DX2 ! ! A44 A(14,21,36) 116.8757 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.7993 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.2447 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.5429 estimate D2E/DX2 ! ! A48 A(9,22,21) 122.1666 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.668 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.3863 estimate D2E/DX2 ! ! A51 A(24,23,37) 127.9442 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.6528 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.7208 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.6237 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.8437 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.3959 estimate D2E/DX2 ! ! A57 A(26,25,30) 118.7603 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.8801 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.4933 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.6257 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.9549 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.3658 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6792 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.5799 estimate D2E/DX2 ! ! A65 A(27,28,31) 120.1031 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.317 estimate D2E/DX2 ! ! A67 A(28,29,30) 120.0546 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6276 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.3178 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.77 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.8461 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.3839 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9086 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9866 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.228 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 177.343 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.1862 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.403 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -167.7118 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -48.028 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.3882 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.1804 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.7552 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.2994 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.4805 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.1992 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -178.603 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.0108 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.5712 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 0.332 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -179.4583 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 178.5425 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -1.2477 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 102.9886 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -18.2357 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -137.0299 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -75.0496 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 163.7261 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 44.932 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.5962 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -177.069 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.7605 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.8132 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 64.6695 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -55.3915 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -174.3027 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -175.5053 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 64.4337 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -54.4775 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -56.2816 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -176.3426 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 64.7462 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -3.4728 estimate D2E/DX2 ! ! D40 D(4,14,15,20) 179.8937 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 112.666 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -63.9675 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -125.691 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 57.6755 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 7.5626 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -171.8701 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -109.3695 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 71.1978 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 129.5027 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -49.9301 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -177.9419 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -2.2959 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.2168 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 174.4292 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 3.4353 estimate D2E/DX2 ! ! D56 D(14,15,20,19) -179.3456 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -173.2521 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 3.967 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.53 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -3.3457 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 4.6648 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -179.1509 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.8411 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 5.3457 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 5.0167 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -170.7965 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.2152 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 173.401 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 174.8982 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.2528 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 3.7081 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -178.948 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.8493 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.4947 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.5758 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.9629 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -178.9749 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.4122 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -176.3871 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 3.5873 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 4.2544 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -175.7713 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.8486 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.5141 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.1769 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.4604 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.8574 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.1115 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.1674 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.8636 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.061 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.9358 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.5829 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.2918 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.0668 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9996 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.8088 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.1248 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.076 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9546 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9905 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0211 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.0425 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.989 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.9267 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.0418 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 2.182707 5.320613 7.731371 2 9 0 -0.321450 7.434127 1.370515 3 9 0 2.909675 10.195835 4.811267 4 8 0 2.678337 5.927714 5.021489 5 1 0 1.721328 5.757411 5.010029 6 7 0 5.218187 6.064862 1.624069 7 7 0 4.967447 8.139375 2.520211 8 7 0 4.758226 7.177579 3.464735 9 7 0 1.867341 7.704435 8.764889 10 7 0 -0.072527 9.183188 15.992047 11 6 0 5.237662 7.417978 1.444424 12 6 0 4.909713 5.952874 2.902724 13 6 0 4.396724 7.538848 4.817949 14 6 0 2.883940 7.333250 5.125879 15 6 0 1.992296 8.120138 4.089663 16 6 0 1.194830 7.420954 3.173208 17 6 0 0.446368 8.126508 2.236646 18 6 0 0.413290 9.528041 2.227168 19 6 0 1.236889 10.174443 3.117290 20 6 0 2.028559 9.516687 4.013971 21 6 0 2.529661 7.840550 6.473314 22 6 0 2.188079 7.112518 7.604814 23 6 0 1.745489 5.477474 9.377646 24 6 0 1.629197 6.817684 9.755088 25 6 0 1.266507 7.303576 11.101140 26 6 0 1.082319 6.424739 12.181773 27 6 0 0.738179 6.903458 13.439154 28 6 0 0.571128 8.283579 13.642838 29 6 0 0.755829 9.170643 12.568760 30 6 0 1.099680 8.682662 11.315015 31 6 0 0.215982 8.781089 14.939157 32 1 0 5.463951 7.883420 0.494689 33 1 0 4.783012 5.035117 3.458690 34 1 0 1.192990 6.339046 3.122791 35 1 0 -0.296669 10.040679 1.580807 36 1 0 2.524014 8.916360 6.606010 37 1 0 1.588079 4.599019 9.987709 38 1 0 1.212581 5.355183 12.050281 39 1 0 0.599016 6.217363 14.268059 40 1 0 0.627740 10.236706 12.725369 41 1 0 1.243626 9.362086 10.482851 42 1 0 4.660460 8.585848 4.954208 43 1 0 4.964608 6.922340 5.521290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155294 0.000000 3 F 5.729160 5.468635 0.000000 4 O 2.820936 4.959598 4.279552 0.000000 5 H 2.794524 4.497820 4.599052 0.972111 0.000000 6 N 6.860553 5.711983 5.705471 4.244068 4.877220 7 N 6.546479 5.458169 3.703025 4.048192 4.733945 8 N 5.318440 5.500426 3.786840 2.882982 3.691553 9 N 2.617293 7.716258 4.787970 4.222262 4.232162 10 N 9.393846 14.727877 11.615887 11.769389 11.642963 11 C 7.297766 5.559627 4.946882 4.643967 5.275948 12 C 5.581411 5.648614 5.064129 3.077148 3.826845 13 C 4.279073 5.844393 3.044822 2.364326 3.219962 14 C 3.366159 4.938366 2.879937 1.424325 1.961723 15 C 4.597351 3.635629 2.381347 2.479047 2.550093 16 C 5.115094 2.355627 3.650191 2.801196 2.533473 17 C 6.409362 1.348747 4.120518 4.191865 3.863910 18 C 7.150492 2.378691 3.654512 5.089305 4.865483 19 C 6.763430 3.604022 2.380804 4.872212 4.829836 20 C 5.608018 4.104566 1.368681 3.783917 3.901112 21 C 2.837810 5.859400 2.907607 2.406001 2.670969 22 C 1.796377 6.728124 4.222730 2.884039 2.964301 23 C 1.710551 8.497934 6.668589 4.477614 4.376646 24 C 2.577407 8.630532 6.123144 4.929473 4.862947 25 C 4.015832 9.860209 7.115312 6.391277 6.300724 26 C 4.715509 10.948641 8.478488 7.352821 7.231015 27 C 6.096790 12.126684 9.486600 8.693295 8.563303 28 C 6.806012 12.334025 9.333926 9.182488 9.068069 29 C 6.345002 11.383177 8.115958 8.436464 8.349656 30 C 5.031782 10.122822 6.918418 7.049139 6.978280 31 C 8.233777 13.645922 10.575048 10.609669 10.487911 32 H 8.348899 5.868543 5.523082 5.663599 6.238224 33 H 5.009880 6.014254 5.654367 2.769247 3.507459 34 H 4.822422 2.561875 4.546733 2.445507 2.044287 35 H 8.139764 2.615139 4.554183 6.132327 5.846218 36 H 3.783163 6.140365 2.237609 3.386226 3.629107 37 H 2.442405 9.270392 7.737346 5.255229 5.112429 38 H 4.426660 10.987842 8.872168 7.202788 7.070061 39 H 6.785317 12.987471 10.516573 9.481905 9.337144 40 H 7.178155 11.734058 8.236620 9.062126 8.988130 41 H 4.978556 9.444636 5.969734 6.609068 6.570667 42 H 4.951127 6.244097 2.382801 3.316476 4.079420 43 H 3.897302 6.740420 3.929714 2.542856 3.483865 6 7 8 9 10 6 N 0.000000 7 N 2.273663 0.000000 8 N 2.199490 1.364167 0.000000 9 N 8.056530 6.985401 6.060233 0.000000 10 N 15.625441 14.421555 13.575426 7.627687 0.000000 11 C 1.365128 1.323158 2.090289 8.064138 15.586770 12 C 1.320097 2.220459 1.355989 6.832933 14.373170 13 C 3.612244 2.442531 1.446509 4.690792 12.146544 14 C 4.395474 3.432251 2.509299 3.796531 11.412124 15 C 4.550790 3.363789 2.988197 4.695334 12.126843 16 C 4.519537 3.895532 3.583575 5.639107 13.001319 17 C 5.234108 4.529981 4.582662 6.694421 13.805683 18 C 5.953518 4.770180 5.092614 6.941297 13.777766 19 C 5.913468 4.291278 4.636995 6.196272 12.979080 20 C 5.272614 3.572866 3.636505 5.087383 12.165529 21 C 5.822063 4.653936 3.802312 2.389249 9.958933 22 C 6.785901 5.884939 4.873412 1.341273 8.929932 23 C 8.516021 8.030638 6.850508 2.312936 7.796653 24 C 8.919701 8.076771 7.034834 1.350383 6.884122 25 C 10.342391 9.382316 8.397777 2.445354 5.408043 26 C 11.344604 10.553671 9.490301 3.732155 4.843645 27 C 12.663726 11.774443 10.757553 4.874969 3.517339 28 C 13.075499 11.960821 11.061139 5.080351 2.596608 29 C 12.220670 10.944157 10.142719 4.225477 3.522105 30 C 10.850318 9.623064 8.790741 2.837142 4.847600 31 C 14.480729 13.312342 12.444500 6.481339 1.163400 32 H 2.154774 2.101135 3.133278 9.020191 16.507880 33 H 2.148392 3.248258 2.142614 6.616808 14.066549 34 H 4.303900 4.225022 3.678447 5.843997 13.240409 35 H 6.798723 5.675240 6.107249 7.858245 14.438468 36 H 6.341084 4.823673 4.228791 2.561394 9.742223 37 H 9.234547 8.928481 7.697272 3.349162 7.734617 38 H 11.191712 10.614753 9.465956 4.091637 5.642929 39 H 13.462187 12.680270 11.616060 5.839941 3.495600 40 H 12.716735 11.286147 10.591436 4.861523 3.503064 41 H 10.254113 8.874993 8.147296 2.467432 5.667054 42 H 4.213817 2.493576 2.052148 4.806214 12.024636 43 H 3.998488 3.238465 2.082585 4.552545 11.837268 11 12 13 14 15 11 C 0.000000 12 C 2.093017 0.000000 13 C 3.478859 2.539007 0.000000 14 C 4.370389 3.309322 1.557436 0.000000 15 C 4.245317 3.823242 2.578677 1.577329 0.000000 16 C 4.396953 4.003595 3.601555 2.583352 1.401678 17 C 4.907762 5.008971 4.755395 3.862471 2.413215 18 C 5.323497 5.784117 5.151386 4.395878 2.818570 19 C 5.138362 5.599761 4.452321 3.849621 2.395061 20 C 4.615787 4.715579 3.188484 2.595267 1.399069 21 C 5.727266 4.687972 2.513400 1.482716 2.459415 22 C 6.880673 5.555332 3.581408 2.584195 3.661955 23 C 8.882389 7.222391 5.662963 4.776766 5.916701 24 C 9.080116 7.646213 5.705666 4.823874 5.824540 25 C 10.441998 9.072561 7.023681 6.190373 7.096080 26 C 11.556127 10.048500 8.151836 7.338724 8.317733 27 C 12.821218 11.371968 9.386898 8.596485 9.511367 28 C 13.089198 11.815479 9.647200 8.876419 9.659689 29 C 12.120623 11.001865 8.717450 7.956214 8.632931 30 C 10.777332 9.629888 7.375003 6.581026 7.301980 31 C 14.463166 13.225189 11.020917 10.272033 11.013794 32 H 1.081591 3.135733 4.466350 5.329828 5.003225 33 H 3.153094 1.080476 2.874973 3.415759 4.207562 34 H 4.510031 3.743206 3.817983 2.803590 2.178536 35 H 6.125845 6.750113 6.226250 5.478502 3.901563 36 H 6.020881 5.309250 2.932873 2.196946 2.692340 37 H 9.708435 7.941233 6.577043 5.726488 6.881033 38 H 11.529987 9.884524 8.198401 7.392803 8.463118 39 H 13.689563 12.158244 10.270029 9.489233 10.448039 40 H 12.508250 11.539968 9.165750 8.442319 8.995404 41 H 10.071000 9.084121 6.734786 5.958519 6.555593 42 H 3.743750 3.347128 1.088270 2.180481 2.843136 43 H 4.115951 2.792806 1.094195 2.157400 3.509831 16 17 18 19 20 16 C 0.000000 17 C 1.391097 0.000000 18 C 2.438363 1.401955 0.000000 19 C 2.754378 2.365268 1.374215 0.000000 20 C 2.407090 2.755868 2.408711 1.365072 0.000000 21 C 3.584485 4.729824 5.035515 4.287332 3.018096 22 C 4.552011 5.734018 6.156598 5.515253 4.324307 23 C 6.524982 7.726511 8.325334 7.842974 6.720445 24 C 6.623727 7.722634 8.092839 7.448631 6.356456 25 C 7.929125 8.940308 9.188232 8.484375 7.463682 26 C 9.064179 10.109698 10.448552 9.810659 8.784560 27 C 10.289119 11.272852 11.519662 10.839231 9.865502 28 C 10.523606 11.407956 11.484386 10.714745 9.816300 29 C 9.567159 10.389349 10.353434 9.516791 8.655865 30 C 8.239538 9.118822 9.152855 8.333483 7.407001 31 C 11.884682 12.721452 12.735444 11.947394 11.098929 32 H 5.061001 5.316921 5.587078 5.476758 5.182164 33 H 4.318422 5.464117 6.387291 6.253336 5.289595 34 H 1.083084 2.130192 3.402905 3.835652 3.404377 35 H 3.409292 2.155523 1.088403 2.174965 3.406103 36 H 3.973298 4.902226 4.899343 3.925638 2.706388 37 H 7.386162 8.592186 9.268300 8.855018 7.750034 38 H 9.114283 10.226180 10.702577 10.150083 9.086595 39 H 11.175838 12.182899 12.489121 11.849262 10.866253 40 H 9.974659 10.700427 10.524278 9.627571 8.852637 41 H 7.563151 8.376286 8.298994 7.410227 6.518162 42 H 4.066882 5.035346 5.134484 4.197468 2.945744 43 H 4.469153 5.714315 6.193175 5.500116 4.197979 21 22 23 24 25 21 C 0.000000 22 C 1.388165 0.000000 23 C 3.825467 2.451976 0.000000 24 C 3.553467 2.241195 1.397193 0.000000 25 C 4.827077 3.620786 2.556268 1.476310 0.000000 26 C 6.056882 4.758603 3.033189 2.518389 1.405008 27 C 7.253308 6.015433 4.420854 3.791255 2.430131 28 C 7.445415 6.359532 5.238818 4.287535 2.811439 29 C 6.486146 5.561293 4.980174 3.770403 2.429123 30 C 5.118209 4.173195 3.800487 2.488354 1.405508 31 C 8.826563 7.775981 6.647080 5.720726 4.244646 32 H 6.660019 7.866353 9.925848 10.079490 11.421539 33 H 4.694252 5.314096 6.667553 7.264208 8.713137 34 H 3.907327 4.655856 6.338042 6.663838 8.036776 35 H 6.063442 7.144002 9.261962 8.995306 10.028559 36 H 1.083978 2.089093 4.484864 3.888680 4.938481 37 H 4.872892 3.515091 1.081036 2.231205 2.942408 38 H 6.246144 4.878729 2.727989 2.753251 2.167951 39 H 8.192690 6.908347 5.077202 4.667822 3.413910 40 H 6.960392 6.198007 5.925108 4.638448 3.413121 41 H 4.477203 3.773015 4.069835 2.674376 2.149481 42 H 2.720929 3.912682 6.142137 5.946714 7.137781 43 H 2.770997 3.476543 5.227030 5.390822 6.704925 26 27 28 29 30 26 C 0.000000 27 C 1.388744 0.000000 28 C 2.418949 1.405036 0.000000 29 C 2.792193 2.428585 1.405219 0.000000 30 C 2.418633 2.794319 2.420205 1.388609 0.000000 31 C 3.729087 2.459308 1.433209 2.462107 3.731624 32 H 12.566399 13.814935 14.034731 13.023308 11.694661 33 H 9.576970 10.929823 11.489532 10.784904 9.412405 34 H 9.060063 10.341797 10.716310 9.870936 8.521372 35 H 11.285261 12.309893 12.220191 11.072481 9.927175 36 H 6.275013 7.343898 7.330152 6.224590 4.925248 37 H 2.898787 4.236182 5.288680 5.315469 4.321622 38 H 1.085453 2.133350 3.394584 3.877522 3.409616 39 H 2.151552 1.084978 2.158918 3.410875 3.879282 40 H 3.877271 3.410605 2.158624 1.085091 2.151018 41 H 3.397111 3.878151 3.406017 2.150724 1.083898 42 H 8.349322 9.497844 9.607616 8.577268 7.290294 43 H 7.725400 8.975279 9.333551 8.510906 7.183568 31 32 33 34 35 31 C 0.000000 32 H 15.394468 0.000000 33 H 12.910894 4.166751 0.000000 34 H 12.105562 5.247201 3.834230 0.000000 35 H 13.427393 6.246452 7.374636 4.277720 0.000000 36 H 8.647927 6.859915 5.483862 4.532878 5.871372 37 H 6.624892 10.766945 7.281886 7.093017 10.190188 38 H 4.590822 12.569719 9.309450 8.981562 11.568993 39 H 2.677644 14.702009 11.651008 11.161748 13.281053 40 H 2.681273 13.361004 11.410265 10.378861 11.184553 41 H 4.610019 10.943536 8.977124 7.956872 9.059767 42 H 10.931181 4.585446 3.854774 4.519464 6.170048 43 H 10.709837 5.141958 2.801590 4.507564 7.275471 36 37 38 39 40 36 H 0.000000 37 H 5.563389 0.000000 38 H 6.636409 2.228674 0.000000 39 H 8.348485 4.681739 2.457307 0.000000 40 H 6.541080 6.340390 4.962565 4.305326 0.000000 41 H 4.107062 4.801106 4.302682 4.963124 2.484585 42 H 2.720678 7.118319 8.525217 10.433258 8.909495 43 H 3.333052 6.061985 7.691646 9.801089 9.038374 41 42 43 41 H 0.000000 42 H 6.545471 0.000000 43 H 6.664470 1.783633 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3111362 0.0576752 0.0545441 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2786.7581134270 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 945 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1329. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2881 1386. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.00626 SCF Done: E(RB3LYP) = -1754.73845248 A.U. after 20 cycles NFock= 20 Conv=0.55D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95479 -24.71123 -24.71091 -19.19716 -14.42847 Alpha occ. eigenvalues -- -14.37039 -14.36172 -14.34764 -14.32932 -10.30442 Alpha occ. eigenvalues -- -10.29125 -10.28123 -10.27549 -10.27018 -10.26440 Alpha occ. eigenvalues -- -10.25712 -10.25577 -10.25049 -10.24975 -10.24209 Alpha occ. eigenvalues -- -10.23797 -10.23550 -10.23227 -10.22859 -10.22694 Alpha occ. eigenvalues -- -10.22518 -10.21893 -10.20922 -10.20448 -10.18967 Alpha occ. eigenvalues -- -8.01484 -5.97855 -5.97495 -5.97248 -1.22258 Alpha occ. eigenvalues -- -1.21724 -1.08312 -1.07202 -0.99910 -0.91887 Alpha occ. eigenvalues -- -0.91135 -0.89082 -0.87557 -0.85111 -0.83721 Alpha occ. eigenvalues -- -0.83630 -0.81025 -0.77965 -0.77742 -0.75406 Alpha occ. eigenvalues -- -0.74668 -0.72312 -0.67562 -0.66567 -0.63983 Alpha occ. eigenvalues -- -0.63432 -0.62083 -0.61499 -0.60626 -0.59642 Alpha occ. eigenvalues -- -0.58168 -0.57373 -0.55438 -0.54792 -0.53899 Alpha occ. eigenvalues -- -0.52972 -0.52004 -0.50859 -0.50311 -0.49561 Alpha occ. eigenvalues -- -0.48353 -0.47314 -0.46825 -0.46530 -0.46041 Alpha occ. eigenvalues -- -0.45340 -0.45080 -0.44780 -0.43957 -0.43695 Alpha occ. eigenvalues -- -0.43195 -0.42966 -0.42356 -0.41887 -0.41343 Alpha occ. eigenvalues -- -0.41129 -0.39280 -0.39109 -0.37951 -0.37844 Alpha occ. eigenvalues -- -0.37175 -0.36870 -0.36519 -0.35307 -0.34195 Alpha occ. eigenvalues -- -0.33315 -0.32733 -0.32467 -0.31741 -0.30938 Alpha occ. eigenvalues -- -0.29371 -0.28420 -0.28222 -0.27113 -0.26400 Alpha occ. eigenvalues -- -0.26035 -0.24074 -0.19174 Alpha virt. eigenvalues -- -0.16005 -0.07994 -0.03334 -0.02376 -0.00747 Alpha virt. eigenvalues -- -0.00483 0.00165 0.00433 0.02472 0.02870 Alpha virt. eigenvalues -- 0.04691 0.05243 0.06898 0.09028 0.09306 Alpha virt. eigenvalues -- 0.09621 0.10408 0.11489 0.12638 0.12983 Alpha virt. eigenvalues -- 0.13458 0.14033 0.14330 0.15209 0.15779 Alpha virt. eigenvalues -- 0.16252 0.16457 0.16489 0.17441 0.17776 Alpha virt. eigenvalues -- 0.18812 0.19233 0.19566 0.20540 0.21196 Alpha virt. eigenvalues -- 0.22509 0.22640 0.23922 0.24332 0.25415 Alpha virt. eigenvalues -- 0.26186 0.27550 0.28271 0.28845 0.30220 Alpha virt. eigenvalues -- 0.30969 0.31669 0.32851 0.33265 0.33986 Alpha virt. eigenvalues -- 0.35031 0.35861 0.37516 0.38893 0.39323 Alpha virt. eigenvalues -- 0.40007 0.41862 0.42992 0.43550 0.45666 Alpha virt. eigenvalues -- 0.46452 0.47022 0.48011 0.48195 0.48694 Alpha virt. eigenvalues -- 0.49085 0.50013 0.50772 0.51899 0.52283 Alpha virt. eigenvalues -- 0.52588 0.52829 0.52974 0.53522 0.54066 Alpha virt. eigenvalues -- 0.54593 0.54741 0.55715 0.56087 0.56238 Alpha virt. eigenvalues -- 0.56977 0.57532 0.57865 0.58438 0.58577 Alpha virt. eigenvalues -- 0.58834 0.59744 0.60516 0.60831 0.60855 Alpha virt. eigenvalues -- 0.62397 0.62712 0.63523 0.63943 0.64707 Alpha virt. eigenvalues -- 0.64904 0.65207 0.65243 0.65647 0.66497 Alpha virt. eigenvalues -- 0.68751 0.68849 0.69262 0.70123 0.70748 Alpha virt. eigenvalues -- 0.71020 0.71398 0.72401 0.73471 0.74364 Alpha virt. eigenvalues -- 0.74776 0.75603 0.75824 0.76236 0.76849 Alpha virt. eigenvalues -- 0.77454 0.77566 0.78116 0.78795 0.79262 Alpha virt. eigenvalues -- 0.80345 0.80951 0.81430 0.81552 0.82013 Alpha virt. eigenvalues -- 0.82744 0.83042 0.84057 0.84243 0.85029 Alpha virt. eigenvalues -- 0.85411 0.86202 0.86372 0.87075 0.87318 Alpha virt. eigenvalues -- 0.88295 0.88543 0.89031 0.89752 0.90966 Alpha virt. eigenvalues -- 0.91315 0.92557 0.92885 0.93510 0.94373 Alpha virt. eigenvalues -- 0.95455 0.96268 0.97350 0.97851 0.99268 Alpha virt. eigenvalues -- 0.99642 1.01072 1.02499 1.03886 1.04525 Alpha virt. eigenvalues -- 1.06339 1.08270 1.09633 1.10185 1.11096 Alpha virt. eigenvalues -- 1.11733 1.13652 1.14660 1.14945 1.16933 Alpha virt. eigenvalues -- 1.18050 1.18856 1.20760 1.20865 1.21354 Alpha virt. eigenvalues -- 1.22256 1.23261 1.24055 1.24205 1.26318 Alpha virt. eigenvalues -- 1.26565 1.28038 1.29145 1.29860 1.30475 Alpha virt. eigenvalues -- 1.30922 1.32225 1.33819 1.34308 1.34740 Alpha virt. eigenvalues -- 1.35808 1.36054 1.36675 1.36909 1.37220 Alpha virt. eigenvalues -- 1.38728 1.39209 1.39759 1.41276 1.41529 Alpha virt. eigenvalues -- 1.42843 1.43061 1.44592 1.45348 1.46033 Alpha virt. eigenvalues -- 1.46592 1.47573 1.48222 1.48672 1.49940 Alpha virt. eigenvalues -- 1.50386 1.51861 1.51973 1.53584 1.54025 Alpha virt. eigenvalues -- 1.56002 1.57435 1.60315 1.61183 1.63029 Alpha virt. eigenvalues -- 1.65097 1.65481 1.67441 1.69114 1.70520 Alpha virt. eigenvalues -- 1.71438 1.73465 1.73792 1.75553 1.75644 Alpha virt. eigenvalues -- 1.75918 1.77337 1.78201 1.78727 1.79547 Alpha virt. eigenvalues -- 1.80357 1.80863 1.81880 1.82297 1.83089 Alpha virt. eigenvalues -- 1.84155 1.85215 1.86236 1.86832 1.87227 Alpha virt. eigenvalues -- 1.87520 1.89872 1.89945 1.90765 1.91134 Alpha virt. eigenvalues -- 1.91578 1.92550 1.93154 1.93432 1.94325 Alpha virt. eigenvalues -- 1.95209 1.95480 1.95744 1.96605 1.98315 Alpha virt. eigenvalues -- 1.98942 2.00281 2.01079 2.01218 2.01972 Alpha virt. eigenvalues -- 2.03195 2.03818 2.04707 2.05219 2.05254 Alpha virt. eigenvalues -- 2.07103 2.07530 2.08550 2.09248 2.09934 Alpha virt. eigenvalues -- 2.10932 2.11935 2.13521 2.14844 2.15375 Alpha virt. eigenvalues -- 2.17907 2.18588 2.20333 2.21138 2.22863 Alpha virt. eigenvalues -- 2.23167 2.24568 2.25040 2.26390 2.26949 Alpha virt. eigenvalues -- 2.27442 2.28576 2.29197 2.29838 2.30117 Alpha virt. eigenvalues -- 2.30862 2.31209 2.33036 2.34327 2.34968 Alpha virt. eigenvalues -- 2.36394 2.37347 2.38012 2.38454 2.38859 Alpha virt. eigenvalues -- 2.39773 2.41967 2.42051 2.43365 2.43848 Alpha virt. eigenvalues -- 2.45966 2.46205 2.46682 2.47838 2.48130 Alpha virt. eigenvalues -- 2.48439 2.50111 2.50750 2.51712 2.52171 Alpha virt. eigenvalues -- 2.53592 2.54259 2.55780 2.57346 2.58304 Alpha virt. eigenvalues -- 2.58660 2.59491 2.60279 2.61701 2.62184 Alpha virt. eigenvalues -- 2.62469 2.62768 2.62995 2.64559 2.65131 Alpha virt. eigenvalues -- 2.66097 2.67140 2.68374 2.68981 2.69579 Alpha virt. eigenvalues -- 2.70721 2.73151 2.74850 2.76140 2.76887 Alpha virt. eigenvalues -- 2.79158 2.80414 2.81137 2.81993 2.82273 Alpha virt. eigenvalues -- 2.83434 2.85670 2.87451 2.88973 2.91922 Alpha virt. eigenvalues -- 2.93742 2.94244 2.96052 2.97030 3.02422 Alpha virt. eigenvalues -- 3.03636 3.04811 3.05656 3.07272 3.10839 Alpha virt. eigenvalues -- 3.12724 3.14997 3.16621 3.17529 3.19815 Alpha virt. eigenvalues -- 3.23312 3.24639 3.28898 3.31104 3.33903 Alpha virt. eigenvalues -- 3.37057 3.39163 3.40307 3.41418 3.42980 Alpha virt. eigenvalues -- 3.47062 3.48767 3.49540 3.55187 3.65733 Alpha virt. eigenvalues -- 3.77291 3.81038 3.91973 4.01343 4.02123 Alpha virt. eigenvalues -- 4.03364 4.05783 4.09036 4.10074 4.12309 Alpha virt. eigenvalues -- 4.12724 4.14678 4.16356 4.19192 4.19849 Alpha virt. eigenvalues -- 4.26311 4.29647 4.31666 4.35812 4.39167 Alpha virt. eigenvalues -- 4.40125 4.40775 4.44484 4.50992 4.60317 Alpha virt. eigenvalues -- 4.62086 4.68179 4.75400 4.87982 5.18445 Alpha virt. eigenvalues -- 5.50126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.334098 -0.000000 -0.000003 0.024659 0.000134 0.000000 2 F -0.000000 9.092518 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.124255 0.000009 0.000002 0.000000 4 O 0.024659 0.000000 0.000009 8.206489 0.279772 -0.000028 5 H 0.000134 0.000000 0.000002 0.279772 0.406211 0.000003 6 N 0.000000 0.000000 0.000000 -0.000028 0.000003 6.736289 7 N 0.000000 0.000000 -0.000095 0.000074 0.000002 -0.062956 8 N -0.000032 -0.000000 -0.000261 -0.002122 -0.000162 -0.075027 9 N -0.076107 -0.000000 -0.000006 0.000201 -0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000003 0.000005 0.000000 0.446040 12 C -0.000002 -0.000000 -0.000007 0.003818 -0.000294 0.507113 13 C -0.000094 0.000000 -0.003420 -0.062321 0.008372 0.005698 14 C -0.003139 -0.000018 -0.001579 0.189909 -0.025237 -0.000032 15 C 0.000833 0.004111 -0.060500 -0.034237 -0.004545 -0.000074 16 C -0.000051 -0.040579 0.002044 -0.003469 0.004033 -0.000184 17 C -0.000009 0.280332 0.000081 0.000883 -0.000114 -0.000010 18 C 0.000001 -0.043324 0.001825 -0.000005 -0.000032 0.000000 19 C -0.000002 0.004147 -0.038657 -0.000087 0.000015 0.000001 20 C -0.000057 0.000043 0.251930 0.002396 0.000400 0.000009 21 C -0.071862 0.000000 -0.003020 -0.050806 -0.003333 -0.000000 22 C 0.255906 0.000000 0.000738 -0.009430 0.001258 0.000000 23 C 0.289359 0.000000 0.000000 0.000536 -0.000165 0.000000 24 C -0.064441 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002901 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000162 -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 -0.000000 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 0.000145 -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 -0.043385 33 H 0.000040 -0.000000 0.000000 0.004573 -0.000165 -0.032455 34 H -0.000081 -0.000841 -0.000014 0.008753 0.000953 0.000006 35 H -0.000000 -0.000218 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.005009 -0.000000 0.018824 0.002905 -0.000037 -0.000000 37 H -0.028763 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000008 -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 0.000115 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000023 -0.000000 0.013104 0.002962 -0.000221 -0.000175 43 H 0.001136 -0.000000 0.000128 -0.001592 -0.000298 0.000109 7 8 9 10 11 12 1 S 0.000000 -0.000032 -0.076107 -0.000000 -0.000000 -0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000095 -0.000261 -0.000006 0.000000 0.000003 -0.000007 4 O 0.000074 -0.002122 0.000201 0.000000 0.000005 0.003818 5 H 0.000002 -0.000162 -0.000002 0.000000 0.000000 -0.000294 6 N -0.062956 -0.075027 -0.000000 0.000000 0.446040 0.507113 7 N 6.793112 0.274823 -0.000000 0.000000 0.462102 -0.098700 8 N 0.274823 6.706229 0.000000 0.000000 -0.107497 0.373201 9 N -0.000000 0.000000 6.950143 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.711960 0.000000 0.000000 11 C 0.462102 -0.107497 0.000000 0.000000 4.684296 -0.113971 12 C -0.098700 0.373201 -0.000000 0.000000 -0.113971 4.684129 13 C -0.049518 0.245940 -0.000024 0.000000 0.008581 -0.041171 14 C -0.001382 -0.043007 0.002717 -0.000000 -0.000045 -0.001193 15 C 0.001224 -0.003887 -0.000060 -0.000000 0.000314 0.000128 16 C -0.000607 0.003895 0.000000 0.000000 0.000130 0.001609 17 C 0.000025 -0.000115 -0.000000 0.000000 0.000063 0.000020 18 C -0.000034 0.000028 0.000000 0.000000 -0.000003 0.000002 19 C -0.000051 -0.000214 -0.000001 0.000000 -0.000006 -0.000011 20 C 0.003136 -0.001897 -0.000019 0.000000 0.000063 -0.000037 21 C -0.000091 0.004533 -0.045621 0.000000 0.000000 0.000234 22 C -0.000001 0.000008 0.374583 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.111255 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.441300 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.059937 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005403 -0.000093 -0.000000 -0.000000 27 C -0.000000 -0.000000 -0.000114 -0.000163 -0.000000 0.000000 28 C 0.000000 0.000000 -0.000005 -0.098744 0.000000 0.000000 29 C -0.000000 0.000000 0.000663 -0.000072 0.000000 -0.000000 30 C -0.000000 0.000000 -0.011990 -0.000091 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.887080 0.000000 0.000000 32 H -0.050059 0.005699 -0.000000 0.000000 0.398512 0.006055 33 H 0.003601 -0.044436 -0.000000 0.000000 0.005450 0.385913 34 H -0.000043 0.000135 0.000000 0.000000 -0.000007 0.000647 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000006 0.000021 0.000251 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.004535 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 -0.000010 -0.000001 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000580 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000543 -0.000000 0.000000 41 H -0.000000 0.000000 0.017535 -0.000000 0.000000 0.000000 42 H 0.005005 -0.027238 0.000004 0.000000 -0.000071 0.004191 43 H 0.002704 -0.036612 -0.000030 0.000000 -0.000228 -0.000883 13 14 15 16 17 18 1 S -0.000094 -0.003139 0.000833 -0.000051 -0.000009 0.000001 2 F 0.000000 -0.000018 0.004111 -0.040579 0.280332 -0.043324 3 F -0.003420 -0.001579 -0.060500 0.002044 0.000081 0.001825 4 O -0.062321 0.189909 -0.034237 -0.003469 0.000883 -0.000005 5 H 0.008372 -0.025237 -0.004545 0.004033 -0.000114 -0.000032 6 N 0.005698 -0.000032 -0.000074 -0.000184 -0.000010 0.000000 7 N -0.049518 -0.001382 0.001224 -0.000607 0.000025 -0.000034 8 N 0.245940 -0.043007 -0.003887 0.003895 -0.000115 0.000028 9 N -0.000024 0.002717 -0.000060 0.000000 -0.000000 0.000000 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008581 -0.000045 0.000314 0.000130 0.000063 -0.000003 12 C -0.041171 -0.001193 0.000128 0.001609 0.000020 0.000002 13 C 4.976504 0.342524 -0.070041 -0.006898 -0.000044 -0.000045 14 C 0.342524 4.971742 0.230242 -0.044309 0.004707 -0.000397 15 C -0.070041 0.230242 5.242582 0.420901 -0.013823 -0.017567 16 C -0.006898 -0.044309 0.420901 5.221970 0.462835 -0.081131 17 C -0.000044 0.004707 -0.013823 0.462835 4.531413 0.484033 18 C -0.000045 -0.000397 -0.017567 -0.081131 0.484033 5.054900 19 C 0.000785 0.008499 -0.063350 -0.064446 -0.010038 0.458860 20 C 0.000750 -0.044477 0.461898 -0.036361 -0.028948 -0.050968 21 C -0.068959 0.357675 -0.062131 0.001245 0.000071 -0.000131 22 C -0.001727 -0.024341 0.001552 0.000108 -0.000004 -0.000002 23 C -0.000002 0.000047 0.000005 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000147 0.000002 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 -0.000147 0.000002 0.000003 0.000004 0.000001 0.000000 33 H 0.001782 -0.000209 0.000098 0.000040 0.000000 0.000000 34 H -0.000656 -0.010479 -0.046800 0.351297 -0.020191 0.006750 35 H 0.000000 0.000010 0.000519 0.005712 -0.042393 0.359040 36 H -0.001068 -0.027309 -0.009365 -0.000241 0.000011 -0.000017 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 0.364154 -0.027924 -0.006872 0.000056 0.000012 -0.000010 43 H 0.375967 -0.039471 0.005742 0.000013 -0.000000 0.000000 19 20 21 22 23 24 1 S -0.000002 -0.000057 -0.071862 0.255906 0.289359 -0.064441 2 F 0.004147 0.000043 0.000000 0.000000 0.000000 0.000000 3 F -0.038657 0.251930 -0.003020 0.000738 0.000000 -0.000000 4 O -0.000087 0.002396 -0.050806 -0.009430 0.000536 0.000022 5 H 0.000015 0.000400 -0.003333 0.001258 -0.000165 -0.000004 6 N 0.000001 0.000009 -0.000000 0.000000 0.000000 0.000000 7 N -0.000051 0.003136 -0.000091 -0.000001 -0.000000 -0.000000 8 N -0.000214 -0.001897 0.004533 0.000008 -0.000000 -0.000000 9 N -0.000001 -0.000019 -0.045621 0.374583 -0.111255 0.441300 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000006 0.000063 0.000000 -0.000000 -0.000000 -0.000000 12 C -0.000011 -0.000037 0.000234 -0.000002 -0.000000 -0.000000 13 C 0.000785 0.000750 -0.068959 -0.001727 -0.000002 0.000004 14 C 0.008499 -0.044477 0.357675 -0.024341 0.000047 -0.000147 15 C -0.063350 0.461898 -0.062131 0.001552 0.000005 0.000002 16 C -0.064446 -0.036361 0.001245 0.000108 -0.000001 0.000000 17 C -0.010038 -0.028948 0.000071 -0.000004 -0.000000 0.000000 18 C 0.458860 -0.050968 -0.000131 -0.000002 -0.000000 -0.000000 19 C 5.332998 0.539092 0.001309 -0.000012 0.000000 0.000000 20 C 0.539092 4.592029 -0.002895 0.000268 0.000000 0.000000 21 C 0.001309 -0.002895 5.229141 0.446546 0.004661 0.004080 22 C -0.000012 0.000268 0.446546 4.990258 -0.054853 -0.053920 23 C 0.000000 0.000000 0.004661 -0.054853 5.454225 0.452745 24 C 0.000000 0.000000 0.004080 -0.053920 0.452745 4.714989 25 C 0.000000 0.000000 -0.000296 0.010796 -0.067750 0.314996 26 C -0.000000 0.000000 0.000003 -0.000082 -0.019817 -0.044294 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000064 0.006388 28 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000658 29 C -0.000000 -0.000000 -0.000000 -0.000016 -0.000232 0.006710 30 C -0.000000 -0.000000 -0.000014 -0.000090 0.012173 -0.038224 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 0.000000 33 H 0.000000 -0.000004 0.000032 0.000000 0.000000 0.000000 34 H -0.000006 0.004152 0.000565 -0.000006 -0.000000 -0.000000 35 H -0.033916 0.003066 0.000002 -0.000000 0.000000 0.000000 36 H 0.000163 0.000473 0.344120 -0.028034 0.000040 0.000431 37 H 0.000000 0.000000 -0.000091 0.002265 0.353243 -0.005764 38 H -0.000000 0.000000 0.000000 -0.000003 0.005009 -0.012578 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000006 -0.000181 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000178 41 H -0.000000 -0.000000 -0.000045 -0.000345 0.000592 -0.012999 42 H 0.000091 0.001540 -0.000535 0.000066 0.000000 -0.000000 43 H -0.000001 0.000016 -0.002201 0.001280 -0.000003 -0.000002 25 26 27 28 29 30 1 S 0.002901 0.000162 -0.000001 -0.000000 0.000013 0.000145 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 -0.059937 0.005403 -0.000114 -0.000005 0.000663 -0.011990 10 N 0.000013 -0.000093 -0.000163 -0.098744 -0.000072 -0.000091 11 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000296 0.000003 -0.000000 0.000000 -0.000000 -0.000014 22 C 0.010796 -0.000082 0.000002 0.000000 -0.000016 -0.000090 23 C -0.067750 -0.019817 0.000064 -0.000000 -0.000232 0.012173 24 C 0.314996 -0.044294 0.006388 0.000658 0.006710 -0.038224 25 C 4.840500 0.527033 -0.022032 -0.023612 -0.024461 0.481516 26 C 0.527033 4.967654 0.497678 -0.033583 -0.048755 -0.068698 27 C -0.022032 0.497678 4.851688 0.531721 -0.028847 -0.048065 28 C -0.023612 -0.033583 0.531721 4.881307 0.525303 -0.030400 29 C -0.024461 -0.048755 -0.028847 0.525303 4.879787 0.474083 30 C 0.481516 -0.068698 -0.048065 -0.030400 0.474083 4.991084 31 C 0.001130 0.005292 -0.041680 0.216043 -0.041749 0.004822 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 -0.000010 0.000000 -0.000000 0.000000 0.000000 -0.000009 37 H -0.006198 0.002667 0.000095 0.000000 0.000003 -0.000236 38 H -0.036395 0.364545 -0.034565 0.003693 0.000562 0.005231 39 H 0.003002 -0.031400 0.372849 -0.039886 0.004465 0.000628 40 H 0.003153 0.000586 0.004537 -0.041127 0.373958 -0.031160 41 H -0.039652 0.005079 0.000500 0.003738 -0.036852 0.371150 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 0.000040 -0.000081 -0.000000 0.005009 2 F 0.000000 -0.000000 -0.000000 -0.000841 -0.000218 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000009 0.018824 4 O 0.000000 0.000000 0.004573 0.008753 -0.000000 0.002905 5 H 0.000000 0.000000 -0.000165 0.000953 -0.000000 -0.000037 6 N 0.000000 -0.043385 -0.032455 0.000006 0.000000 -0.000000 7 N 0.000000 -0.050059 0.003601 -0.000043 -0.000000 -0.000006 8 N 0.000000 0.005699 -0.044436 0.000135 -0.000000 0.000021 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000251 10 N 0.887080 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398512 0.005450 -0.000007 0.000000 -0.000000 12 C 0.000000 0.006055 0.385913 0.000647 -0.000000 -0.000005 13 C 0.000000 -0.000147 0.001782 -0.000656 0.000000 -0.001068 14 C 0.000000 0.000002 -0.000209 -0.010479 0.000010 -0.027309 15 C -0.000000 0.000003 0.000098 -0.046800 0.000519 -0.009365 16 C 0.000000 0.000004 0.000040 0.351297 0.005712 -0.000241 17 C 0.000000 0.000001 0.000000 -0.020191 -0.042393 0.000011 18 C -0.000000 0.000000 0.000000 0.006750 0.359040 -0.000017 19 C -0.000000 0.000000 0.000000 -0.000006 -0.033916 0.000163 20 C 0.000000 -0.000000 -0.000004 0.004152 0.003066 0.000473 21 C -0.000000 -0.000000 0.000032 0.000565 0.000002 0.344120 22 C 0.000000 -0.000000 0.000000 -0.000006 -0.000000 -0.028034 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000040 24 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000431 25 C 0.001130 0.000000 0.000000 -0.000000 0.000000 -0.000010 26 C 0.005292 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041680 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.216043 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041749 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004822 -0.000000 -0.000000 0.000000 -0.000000 -0.000009 31 C 4.730585 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.557034 -0.000144 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000144 0.528833 0.000069 0.000000 -0.000001 34 H -0.000000 0.000000 0.000069 0.590549 -0.000147 -0.000029 35 H 0.000000 0.000000 0.000000 -0.000147 0.588137 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000029 0.000000 0.522455 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000227 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.006473 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006677 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000196 -0.000000 -0.000000 0.000000 -0.000000 0.000092 42 H 0.000000 -0.000022 -0.000105 -0.000002 -0.000000 0.000712 43 H 0.000000 0.000006 0.001301 -0.000009 -0.000000 0.000072 37 38 39 40 41 42 1 S -0.028763 0.000008 -0.000000 -0.000000 0.000115 -0.000023 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 0.013104 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002962 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000221 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000175 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.005005 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.027238 9 N 0.004535 -0.000010 0.000001 -0.000003 0.017535 0.000004 10 N 0.000000 -0.000001 0.000580 0.000543 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000071 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004191 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.364154 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027924 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006872 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000056 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000010 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000091 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001540 21 C -0.000091 0.000000 0.000000 -0.000000 -0.000045 -0.000535 22 C 0.002265 -0.000003 -0.000000 0.000000 -0.000345 0.000066 23 C 0.353243 0.005009 0.000006 0.000001 0.000592 0.000000 24 C -0.005764 -0.012578 -0.000181 -0.000178 -0.012999 -0.000000 25 C -0.006198 -0.036395 0.003002 0.003153 -0.039652 -0.000000 26 C 0.002667 0.364545 -0.031400 0.000586 0.005079 0.000000 27 C 0.000095 -0.034565 0.372849 0.004537 0.000500 -0.000000 28 C 0.000000 0.003693 -0.039886 -0.041127 0.003738 0.000000 29 C 0.000003 0.000562 0.004465 0.373958 -0.036852 0.000000 30 C -0.000236 0.005231 0.000628 -0.031160 0.371150 0.000000 31 C 0.000000 -0.000227 -0.006473 -0.006677 -0.000196 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000105 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 0.000092 0.000712 37 H 0.501584 0.002431 -0.000002 0.000000 -0.000011 0.000000 38 H 0.002431 0.596575 -0.005181 0.000016 -0.000148 0.000000 39 H -0.000002 -0.005181 0.571074 -0.000150 0.000015 0.000000 40 H 0.000000 0.000016 -0.000150 0.569676 -0.004906 0.000000 41 H -0.000011 -0.000148 0.000015 -0.004906 0.562779 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.528167 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.020997 43 1 S 0.001136 2 F -0.000000 3 F 0.000128 4 O -0.001592 5 H -0.000298 6 N 0.000109 7 N 0.002704 8 N -0.036612 9 N -0.000030 10 N 0.000000 11 C -0.000228 12 C -0.000883 13 C 0.375967 14 C -0.039471 15 C 0.005742 16 C 0.000013 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000016 21 C -0.002201 22 C 0.001280 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 0.000006 33 H 0.001301 34 H -0.000009 35 H -0.000000 36 H 0.000072 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020997 43 H 0.561973 Mulliken charges: 1 1 S 0.330147 2 F -0.296173 3 F -0.305371 4 O -0.563870 5 H 0.333454 6 N -0.480940 7 N -0.282266 8 N -0.272005 9 N -0.492150 10 N -0.501012 11 C 0.216269 12 C 0.289214 13 C -0.024924 14 C 0.186620 15 C 0.023098 16 C -0.197618 17 C 0.351203 18 C -0.171773 19 C -0.135161 20 C 0.304403 21 C -0.082187 22 C 0.087235 23 C -0.318631 24 C 0.290406 25 C 0.095303 26 C -0.129380 27 C -0.090056 28 C 0.104894 29 C -0.084562 30 C -0.111856 31 C 0.252050 32 H 0.126440 33 H 0.145786 34 H 0.115435 35 H 0.120196 36 H 0.170550 37 H 0.174242 38 H 0.111038 39 H 0.130652 40 H 0.131730 41 H 0.133557 42 H 0.164130 43 H 0.151880 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.330147 2 F -0.296173 3 F -0.305371 4 O -0.230415 6 N -0.480940 7 N -0.282266 8 N -0.272005 9 N -0.492150 10 N -0.501012 11 C 0.342710 12 C 0.435000 13 C 0.291085 14 C 0.186620 15 C 0.023098 16 C -0.082183 17 C 0.351203 18 C -0.051577 19 C -0.135161 20 C 0.304403 21 C 0.088363 22 C 0.087235 23 C -0.144389 24 C 0.290406 25 C 0.095303 26 C -0.018342 27 C 0.040596 28 C 0.104894 29 C 0.047168 30 C 0.021701 31 C 0.252050 Electronic spatial extent (au): = 102087.4986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2249 Y= -6.7552 Z= 3.6109 Tot= 7.6630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.6519 YY= -276.0052 ZZ= -207.4023 XY= -8.7144 XZ= 29.2168 YZ= -41.6072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.0346 YY= -53.3187 ZZ= 15.2841 XY= -8.7144 XZ= 29.2168 YZ= -41.6072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1162.0334 YYY= -5172.0235 ZZZ= -5320.1799 XYY= -504.9508 XXY= -1399.4500 XXZ= -1176.5919 XZZ= -23.2362 YZZ= -2373.3619 YYZ= -1978.1709 XYZ= 152.5880 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7895.4314 YYYY= -75599.3668 ZZZZ= -110700.8757 XXXY= -8366.7896 XXXZ= -5531.7312 YYYX= -9811.2693 YYYZ= -36724.3941 ZZZX= -1815.4729 ZZZY= -51592.0255 XXYY= -12342.3877 XXZZ= -12658.7602 YYZZ= -35444.8502 XXYZ= -9129.2903 YYXZ= -1127.4902 ZZXY= -474.3840 N-N= 2.786758113427D+03 E-N=-9.679688859249D+03 KE= 1.741322505132D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000735475 0.001023292 0.002261318 2 9 -0.000921665 -0.001340002 -0.001446611 3 9 0.001550493 0.001229339 0.001396457 4 8 -0.002981515 0.000970434 -0.000178369 5 1 0.003007557 -0.000172739 -0.000090131 6 7 0.000215701 0.000837223 -0.001225400 7 7 -0.000005003 -0.001238744 0.000050808 8 7 -0.000122194 -0.001164462 -0.001201436 9 7 -0.000177307 0.000247401 0.000889492 10 7 -0.000110449 0.000169246 0.000410461 11 6 0.000623330 0.001033110 -0.002257598 12 6 -0.000892666 0.000088621 0.003328744 13 6 0.000541785 0.000406088 0.002267200 14 6 -0.000715037 -0.002551103 -0.000516097 15 6 0.000903860 0.000397887 0.001009729 16 6 0.000302452 -0.000878328 -0.000833799 17 6 0.000785763 0.001795926 0.001775279 18 6 -0.000680041 -0.002541648 -0.000151212 19 6 0.001303657 0.005705634 0.001003203 20 6 -0.003115000 -0.004002299 -0.003052038 21 6 0.000127055 0.000260636 0.000729249 22 6 0.000234601 -0.001477431 -0.001101344 23 6 0.000798056 -0.001721179 -0.002170656 24 6 0.000004581 0.002055965 -0.000380110 25 6 -0.000190946 0.000243295 0.000463027 26 6 0.000170314 -0.001196547 -0.000165532 27 6 -0.000165705 -0.000587361 0.000912253 28 6 0.000230838 -0.000410071 -0.000806070 29 6 -0.000134609 0.001380203 0.000090880 30 6 0.000014053 0.000275498 -0.000126420 31 6 0.000190359 -0.000238146 -0.000730107 32 1 -0.000032988 -0.000029330 0.000171898 33 1 0.000066825 0.000543403 0.000073652 34 1 -0.000195609 0.000338144 0.000535537 35 1 0.000232408 -0.000093674 -0.000048622 36 1 0.000190623 -0.000047462 -0.000091451 37 1 0.000158751 0.000180934 -0.000381082 38 1 -0.000154631 0.000619360 0.000273895 39 1 0.000125183 0.000080843 -0.000558183 40 1 0.000116159 -0.000401097 -0.000314110 41 1 -0.000161240 0.000028689 0.000556131 42 1 -0.000081746 -0.000378355 0.000182429 43 1 -0.000320574 0.000558809 -0.000555265 ------------------------------------------------------------------- Cartesian Forces: Max 0.005705634 RMS 0.001212827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003552124 RMS 0.000645439 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00995 0.01077 0.01079 Eigenvalues --- 0.01329 0.01370 0.01399 0.01485 0.01608 Eigenvalues --- 0.01649 0.01649 0.01731 0.01760 0.01871 Eigenvalues --- 0.01963 0.02020 0.02021 0.02086 0.02093 Eigenvalues --- 0.02096 0.02123 0.02129 0.02130 0.02143 Eigenvalues --- 0.02153 0.02163 0.02166 0.02166 0.02222 Eigenvalues --- 0.02245 0.02253 0.02272 0.02386 0.02420 Eigenvalues --- 0.02449 0.02485 0.04218 0.05486 0.05696 Eigenvalues --- 0.06848 0.07529 0.09511 0.12886 0.15955 Eigenvalues --- 0.15967 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16966 0.17689 0.22000 0.22000 0.22077 Eigenvalues --- 0.22965 0.23134 0.23326 0.23484 0.23648 Eigenvalues --- 0.23969 0.24000 0.24943 0.24955 0.24982 Eigenvalues --- 0.24982 0.24988 0.24990 0.24995 0.24999 Eigenvalues --- 0.25000 0.25000 0.25452 0.26253 0.27029 Eigenvalues --- 0.33859 0.34260 0.34332 0.34996 0.34998 Eigenvalues --- 0.35013 0.35343 0.35386 0.35400 0.35518 Eigenvalues --- 0.35527 0.35624 0.35803 0.35869 0.35937 Eigenvalues --- 0.38706 0.40532 0.41152 0.41816 0.41862 Eigenvalues --- 0.42115 0.43504 0.44067 0.44758 0.44783 Eigenvalues --- 0.45528 0.45795 0.46082 0.46310 0.47550 Eigenvalues --- 0.47640 0.49157 0.49960 0.51076 0.51231 Eigenvalues --- 0.52478 0.52948 0.52998 0.55029 0.55289 Eigenvalues --- 0.57563 0.61161 1.25595 RFO step: Lambda=-3.67705613D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02551736 RMS(Int)= 0.00028596 Iteration 2 RMS(Cart)= 0.00044676 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39466 -0.00091 0.00000 -0.00345 -0.00345 3.39121 R2 3.23247 -0.00240 0.00000 -0.00701 -0.00701 3.22546 R3 2.54876 0.00214 0.00000 0.00387 0.00387 2.55263 R4 2.58643 0.00242 0.00000 0.00472 0.00472 2.59116 R5 1.83702 -0.00293 0.00000 -0.00553 -0.00553 1.83150 R6 2.69158 -0.00077 0.00000 -0.00184 -0.00184 2.68974 R7 2.57972 0.00013 0.00000 0.00050 0.00051 2.58022 R8 2.49462 0.00246 0.00000 0.00406 0.00406 2.49868 R9 2.57790 0.00052 0.00000 0.00077 0.00077 2.57867 R10 2.50041 0.00029 0.00000 0.00052 0.00052 2.50093 R11 2.56245 -0.00178 0.00000 -0.00348 -0.00349 2.55896 R12 2.73351 0.00094 0.00000 0.00242 0.00242 2.73592 R13 2.53464 0.00060 0.00000 0.00110 0.00110 2.53574 R14 2.55185 -0.00089 0.00000 -0.00157 -0.00157 2.55028 R15 2.19851 0.00046 0.00000 0.00036 0.00036 2.19887 R16 2.04391 -0.00017 0.00000 -0.00048 -0.00048 2.04343 R17 2.04180 -0.00043 0.00000 -0.00120 -0.00120 2.04061 R18 2.94313 -0.00009 0.00000 -0.00032 -0.00032 2.94281 R19 2.05653 -0.00036 0.00000 -0.00103 -0.00103 2.05550 R20 2.06773 -0.00084 0.00000 -0.00244 -0.00244 2.06529 R21 2.98072 0.00009 0.00000 0.00034 0.00034 2.98105 R22 2.80193 -0.00017 0.00000 -0.00051 -0.00051 2.80142 R23 2.64879 -0.00049 0.00000 -0.00120 -0.00121 2.64758 R24 2.64386 0.00013 0.00000 0.00030 0.00030 2.64415 R25 2.62879 -0.00023 0.00000 -0.00063 -0.00063 2.62816 R26 2.04673 -0.00036 0.00000 -0.00102 -0.00102 2.04571 R27 2.64931 0.00020 0.00000 0.00042 0.00042 2.64973 R28 2.59689 0.00217 0.00000 0.00443 0.00443 2.60132 R29 2.05678 -0.00017 0.00000 -0.00048 -0.00048 2.05631 R30 2.57961 0.00078 0.00000 0.00163 0.00163 2.58124 R31 2.62325 -0.00091 0.00000 -0.00191 -0.00191 2.62134 R32 2.04842 -0.00006 0.00000 -0.00017 -0.00017 2.04825 R33 2.64031 0.00145 0.00000 0.00314 0.00314 2.64346 R34 2.04286 -0.00039 0.00000 -0.00107 -0.00107 2.04179 R35 2.78982 0.00001 0.00000 0.00004 0.00004 2.78986 R36 2.65508 0.00024 0.00000 0.00053 0.00053 2.65561 R37 2.65602 0.00039 0.00000 0.00087 0.00087 2.65690 R38 2.62435 -0.00039 0.00000 -0.00081 -0.00081 2.62353 R39 2.05121 -0.00066 0.00000 -0.00187 -0.00187 2.04934 R40 2.65513 0.00025 0.00000 0.00056 0.00056 2.65570 R41 2.05031 -0.00049 0.00000 -0.00139 -0.00139 2.04892 R42 2.65548 0.00020 0.00000 0.00044 0.00044 2.65592 R43 2.70837 -0.00033 0.00000 -0.00082 -0.00082 2.70755 R44 2.62409 -0.00057 0.00000 -0.00121 -0.00121 2.62288 R45 2.05053 -0.00045 0.00000 -0.00128 -0.00128 2.04925 R46 2.04827 -0.00043 0.00000 -0.00121 -0.00121 2.04706 A1 1.54789 0.00019 0.00000 0.00048 0.00047 1.54836 A2 1.89215 0.00129 0.00000 0.00807 0.00807 1.90022 A3 1.78737 0.00064 0.00000 0.00379 0.00379 1.79116 A4 1.78223 0.00127 0.00000 0.00477 0.00477 1.78700 A5 1.90994 -0.00004 0.00000 -0.00075 -0.00076 1.90918 A6 2.10594 0.00083 0.00000 0.00362 0.00362 2.10956 A7 2.26689 -0.00079 0.00000 -0.00283 -0.00283 2.26406 A8 1.96773 -0.00064 0.00000 -0.00227 -0.00228 1.96545 A9 2.01585 -0.00152 0.00000 -0.00618 -0.00618 2.00967 A10 2.14728 0.00081 0.00000 0.00340 0.00340 2.15068 A11 2.12003 0.00071 0.00000 0.00279 0.00279 2.12282 A12 1.92937 -0.00036 0.00000 -0.00162 -0.00162 1.92775 A13 2.21163 0.00052 0.00000 0.00294 0.00294 2.21456 A14 2.14218 -0.00016 0.00000 -0.00131 -0.00131 2.14087 A15 1.97658 -0.00085 0.00000 -0.00387 -0.00387 1.97271 A16 1.87219 0.00043 0.00000 0.00290 0.00290 1.87508 A17 1.90807 0.00015 0.00000 -0.00015 -0.00015 1.90791 A18 1.91521 0.00014 0.00000 0.00064 0.00064 1.91585 A19 1.87827 0.00033 0.00000 0.00129 0.00128 1.87955 A20 1.91326 -0.00019 0.00000 -0.00080 -0.00081 1.91246 A21 1.82967 0.00003 0.00000 0.00121 0.00122 1.83089 A22 1.94179 0.00007 0.00000 0.00369 0.00369 1.94548 A23 1.94953 0.00055 0.00000 0.00621 0.00621 1.95574 A24 1.93193 0.00009 0.00000 -0.00208 -0.00210 1.92983 A25 1.94615 -0.00069 0.00000 -0.00699 -0.00701 1.93914 A26 1.86633 -0.00006 0.00000 -0.00200 -0.00204 1.86429 A27 2.09704 -0.00005 0.00000 -0.00003 -0.00003 2.09701 A28 2.11632 0.00028 0.00000 0.00126 0.00126 2.11758 A29 2.06837 -0.00023 0.00000 -0.00128 -0.00128 2.06709 A30 2.08668 -0.00055 0.00000 -0.00308 -0.00310 2.08358 A31 2.12902 0.00000 0.00000 0.00012 0.00011 2.12912 A32 2.06507 0.00056 0.00000 0.00364 0.00363 2.06869 A33 2.06948 -0.00065 0.00000 -0.00223 -0.00224 2.06724 A34 2.08912 0.00004 0.00000 0.00053 0.00052 2.08964 A35 2.12267 0.00062 0.00000 0.00219 0.00218 2.12486 A36 2.03949 0.00123 0.00000 0.00579 0.00578 2.04527 A37 2.08319 -0.00063 0.00000 -0.00276 -0.00277 2.08042 A38 2.15802 -0.00058 0.00000 -0.00242 -0.00244 2.15558 A39 2.14886 -0.00355 0.00000 -0.01368 -0.01366 2.13520 A40 2.07200 -0.00120 0.00000 -0.00488 -0.00489 2.06711 A41 2.11403 -0.00128 0.00000 -0.00520 -0.00521 2.10882 A42 2.09611 0.00249 0.00000 0.01010 0.01011 2.10622 A43 2.23966 0.00031 0.00000 0.00143 0.00142 2.24108 A44 2.03987 -0.00029 0.00000 -0.00154 -0.00155 2.03832 A45 2.00363 -0.00002 0.00000 0.00016 0.00016 2.00378 A46 1.95904 0.00037 0.00000 0.00148 0.00147 1.96051 A47 2.19114 0.00028 0.00000 0.00102 0.00102 2.19215 A48 2.13221 -0.00065 0.00000 -0.00271 -0.00271 2.12950 A49 1.94897 0.00020 0.00000 0.00073 0.00072 1.94969 A50 2.10114 -0.00033 0.00000 -0.00183 -0.00183 2.09931 A51 2.23305 0.00013 0.00000 0.00106 0.00106 2.23411 A52 2.00107 -0.00012 0.00000 -0.00039 -0.00039 2.00067 A53 2.08952 0.00058 0.00000 0.00230 0.00230 2.09182 A54 2.19255 -0.00046 0.00000 -0.00188 -0.00188 2.19066 A55 2.12657 -0.00072 0.00000 -0.00294 -0.00294 2.12364 A56 2.08385 0.00023 0.00000 0.00087 0.00087 2.08473 A57 2.07276 0.00049 0.00000 0.00207 0.00206 2.07482 A58 2.10976 -0.00032 0.00000 -0.00131 -0.00131 2.10845 A59 2.10300 0.00037 0.00000 0.00199 0.00199 2.10499 A60 2.07041 -0.00005 0.00000 -0.00068 -0.00068 2.06973 A61 2.09361 -0.00038 0.00000 -0.00154 -0.00154 2.09206 A62 2.10078 -0.00012 0.00000 -0.00114 -0.00114 2.09964 A63 2.08880 0.00050 0.00000 0.00269 0.00269 2.09148 A64 2.08706 0.00085 0.00000 0.00351 0.00351 2.09057 A65 2.09619 -0.00034 0.00000 -0.00142 -0.00142 2.09477 A66 2.09993 -0.00051 0.00000 -0.00209 -0.00209 2.09784 A67 2.09535 -0.00059 0.00000 -0.00256 -0.00256 2.09279 A68 2.08790 0.00056 0.00000 0.00294 0.00294 2.09084 A69 2.09994 0.00003 0.00000 -0.00039 -0.00039 2.09955 A70 2.10783 -0.00006 0.00000 -0.00016 -0.00016 2.10767 A71 2.07426 0.00042 0.00000 0.00256 0.00256 2.07682 A72 2.10110 -0.00037 0.00000 -0.00239 -0.00239 2.09870 A73 3.14000 0.00003 0.00000 0.00163 0.00163 3.14163 A74 3.14136 0.00000 0.00000 0.00028 0.00028 3.14164 D1 -0.00398 -0.00008 0.00000 -0.00613 -0.00613 -0.01011 D2 3.09522 -0.00019 0.00000 -0.01157 -0.01158 3.08364 D3 -0.00325 0.00010 0.00000 0.00740 0.00739 0.00414 D4 3.13117 0.00004 0.00000 0.00278 0.00278 3.13396 D5 -2.92712 -0.00018 0.00000 0.00153 0.00153 -2.92559 D6 -0.83825 -0.00002 0.00000 0.00171 0.00170 -0.83655 D7 1.24596 0.00033 0.00000 0.00583 0.00583 1.25179 D8 0.00315 -0.00004 0.00000 -0.00150 -0.00149 0.00166 D9 3.13732 -0.00001 0.00000 -0.00050 -0.00050 3.13682 D10 -0.00523 0.00002 0.00000 0.00104 0.00105 -0.00418 D11 3.13253 0.00007 0.00000 0.00280 0.00281 3.13533 D12 -0.00348 -0.00002 0.00000 -0.00053 -0.00053 -0.00401 D13 -3.11721 -0.00002 0.00000 -0.00149 -0.00149 -3.11870 D14 0.00019 0.00003 0.00000 0.00127 0.00127 0.00146 D15 -3.13411 0.00001 0.00000 0.00029 0.00029 -3.13381 D16 0.00579 -0.00001 0.00000 -0.00038 -0.00038 0.00542 D17 -3.13214 -0.00005 0.00000 -0.00207 -0.00206 -3.13420 D18 3.11616 0.00002 0.00000 0.00084 0.00084 3.11699 D19 -0.02178 -0.00002 0.00000 -0.00085 -0.00085 -0.02263 D20 1.79749 -0.00000 0.00000 0.00108 0.00108 1.79857 D21 -0.31827 0.00006 0.00000 0.00069 0.00069 -0.31758 D22 -2.39162 -0.00003 0.00000 0.00008 0.00008 -2.39154 D23 -1.30986 -0.00002 0.00000 -0.00017 -0.00017 -1.31004 D24 2.85756 0.00004 0.00000 -0.00056 -0.00056 2.85700 D25 0.78421 -0.00005 0.00000 -0.00117 -0.00117 0.78304 D26 0.01041 0.00003 0.00000 0.00308 0.00308 0.01348 D27 -3.09044 0.00011 0.00000 0.00821 0.00820 -3.08223 D28 -0.01327 0.00006 0.00000 0.00274 0.00274 -0.01054 D29 3.13833 0.00003 0.00000 0.00027 0.00027 3.13860 D30 1.12870 -0.00013 0.00000 -0.00609 -0.00609 1.12261 D31 -0.96676 -0.00028 0.00000 -0.01010 -0.01009 -0.97686 D32 -3.04216 0.00018 0.00000 -0.00167 -0.00168 -3.04384 D33 -3.06315 -0.00005 0.00000 -0.00450 -0.00450 -3.06765 D34 1.12458 -0.00021 0.00000 -0.00852 -0.00851 1.11607 D35 -0.95081 0.00026 0.00000 -0.00009 -0.00010 -0.95091 D36 -0.98230 -0.00001 0.00000 -0.00435 -0.00435 -0.98665 D37 -3.07776 -0.00017 0.00000 -0.00837 -0.00836 -3.08612 D38 1.13003 0.00030 0.00000 0.00006 0.00005 1.13009 D39 -0.06061 0.00030 0.00000 0.04676 0.04676 -0.01385 D40 3.13974 0.00031 0.00000 0.04779 0.04779 -3.09566 D41 1.96639 0.00043 0.00000 0.04922 0.04923 2.01562 D42 -1.11644 0.00045 0.00000 0.05025 0.05025 -1.06619 D43 -2.19372 -0.00039 0.00000 0.03819 0.03819 -2.15553 D44 1.00663 -0.00038 0.00000 0.03922 0.03922 1.04584 D45 0.13199 -0.00009 0.00000 0.00211 0.00210 0.13410 D46 -2.99970 -0.00019 0.00000 -0.00481 -0.00482 -3.00452 D47 -1.90886 -0.00004 0.00000 0.00112 0.00113 -1.90773 D48 1.24264 -0.00014 0.00000 -0.00580 -0.00579 1.23684 D49 2.26025 0.00030 0.00000 0.00911 0.00911 2.26936 D50 -0.87144 0.00020 0.00000 0.00219 0.00219 -0.86925 D51 -3.10567 -0.00004 0.00000 -0.00229 -0.00229 -3.10796 D52 -0.04007 0.00020 0.00000 0.00850 0.00850 -0.03157 D53 -0.02124 -0.00003 0.00000 -0.00320 -0.00320 -0.02444 D54 3.04436 0.00021 0.00000 0.00759 0.00759 3.05195 D55 0.05996 0.00001 0.00000 -0.00018 -0.00018 0.05978 D56 -3.13017 0.00003 0.00000 -0.00009 -0.00010 -3.13027 D57 -3.02382 0.00002 0.00000 0.00079 0.00079 -3.02303 D58 0.06924 0.00004 0.00000 0.00088 0.00087 0.07011 D59 -3.13339 -0.00011 0.00000 -0.00516 -0.00515 -3.13854 D60 -0.05839 0.00010 0.00000 0.00336 0.00337 -0.05503 D61 0.08142 -0.00032 0.00000 -0.01542 -0.01542 0.06600 D62 -3.12677 -0.00011 0.00000 -0.00689 -0.00690 -3.13368 D63 -3.12137 0.00021 0.00000 0.00833 0.00834 -3.11302 D64 0.09330 -0.00001 0.00000 -0.00047 -0.00047 0.09283 D65 0.08756 0.00002 0.00000 -0.00018 -0.00018 0.08738 D66 -2.98096 -0.00020 0.00000 -0.00899 -0.00899 -2.98995 D67 -0.03866 -0.00006 0.00000 -0.00246 -0.00246 -0.04112 D68 3.02642 0.00017 0.00000 0.00676 0.00677 3.03319 D69 3.05255 0.00008 0.00000 0.00233 0.00232 3.05487 D70 -0.03932 0.00006 0.00000 0.00221 0.00221 -0.03711 D71 0.06472 0.00002 0.00000 0.00076 0.00076 0.06548 D72 -3.12323 -0.00007 0.00000 -0.00508 -0.00508 -3.12832 D73 -3.08660 0.00013 0.00000 0.00755 0.00755 -3.07905 D74 0.00863 0.00003 0.00000 0.00171 0.00171 0.01035 D75 0.01005 -0.00011 0.00000 -0.00751 -0.00751 0.00254 D76 3.14095 -0.00007 0.00000 -0.00485 -0.00485 3.13609 D77 -3.12370 -0.00004 0.00000 -0.00245 -0.00244 -3.12614 D78 0.00719 -0.00001 0.00000 0.00022 0.00022 0.00741 D79 -3.07853 0.00001 0.00000 0.00058 0.00058 -3.07795 D80 0.06261 0.00001 0.00000 0.00063 0.00063 0.06324 D81 0.07425 -0.00003 0.00000 -0.00219 -0.00219 0.07207 D82 -3.06779 -0.00002 0.00000 -0.00214 -0.00214 -3.06993 D83 -3.13895 -0.00001 0.00000 -0.00025 -0.00025 -3.13920 D84 0.00897 -0.00002 0.00000 -0.00082 -0.00082 0.00815 D85 0.00309 -0.00001 0.00000 -0.00030 -0.00030 0.00278 D86 -3.13218 -0.00002 0.00000 -0.00087 -0.00087 -3.13304 D87 3.13910 0.00001 0.00000 0.00044 0.00044 3.13954 D88 -0.00195 0.00001 0.00000 0.00057 0.00057 -0.00137 D89 -0.00292 0.00001 0.00000 0.00049 0.00049 -0.00244 D90 3.13921 0.00001 0.00000 0.00062 0.00062 3.13983 D91 -0.00106 -0.00000 0.00000 -0.00006 -0.00006 -0.00112 D92 -3.14047 -0.00000 0.00000 -0.00017 -0.00017 -3.14064 D93 3.13431 0.00001 0.00000 0.00051 0.00051 3.13482 D94 -0.00509 0.00001 0.00000 0.00039 0.00039 -0.00470 D95 -0.00117 0.00000 0.00000 0.00024 0.00024 -0.00093 D96 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 D97 3.13826 0.00001 0.00000 0.00035 0.00035 3.13860 D98 -0.00218 0.00000 0.00000 0.00010 0.00010 -0.00208 D99 0.00133 -0.00000 0.00000 -0.00006 -0.00005 0.00127 D100 -3.14080 -0.00000 0.00000 -0.00016 -0.00016 -3.14096 D101 -3.14143 0.00000 0.00000 0.00019 0.00019 -3.14123 D102 -0.00037 0.00000 0.00000 0.00009 0.00009 -0.00028 D103 0.00074 -0.00001 0.00000 -0.00031 -0.00031 0.00043 D104 -3.14140 -0.00001 0.00000 -0.00044 -0.00044 3.14134 D105 -3.14031 -0.00000 0.00000 -0.00021 -0.00021 -3.14052 D106 0.00073 -0.00001 0.00000 -0.00034 -0.00034 0.00039 Item Value Threshold Converged? Maximum Force 0.003552 0.000002 NO RMS Force 0.000645 0.000001 NO Maximum Displacement 0.135721 0.000006 NO RMS Displacement 0.025598 0.000004 NO Predicted change in Energy=-1.866018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179630 5.318148 7.732737 2 9 0 -0.381025 7.447153 1.410790 3 9 0 2.977135 10.177749 4.750611 4 8 0 2.678237 5.921403 5.009548 5 1 0 1.726699 5.738612 4.987544 6 7 0 5.238791 6.067175 1.642147 7 7 0 4.970344 8.140073 2.526727 8 7 0 4.760254 7.182099 3.475524 9 7 0 1.853708 7.704582 8.757158 10 7 0 -0.068645 9.174676 15.989898 11 6 0 5.253290 7.419384 1.453402 12 6 0 4.922483 5.957267 2.921289 13 6 0 4.388345 7.544153 4.827076 14 6 0 2.874678 7.326691 5.121367 15 6 0 1.988905 8.117879 4.083122 16 6 0 1.159061 7.423730 3.192940 17 6 0 0.415510 8.135185 2.257426 18 6 0 0.422447 9.536877 2.221138 19 6 0 1.279016 10.184071 3.082734 20 6 0 2.061759 9.511199 3.977349 21 6 0 2.514265 7.833825 6.466940 22 6 0 2.174542 7.107698 7.598982 23 6 0 1.757125 5.478370 9.378677 24 6 0 1.627361 6.820425 9.751303 25 6 0 1.265622 7.305492 11.097930 26 6 0 1.095479 6.423725 12.178845 27 6 0 0.752398 6.899375 13.437204 28 6 0 0.573000 8.278513 13.639089 29 6 0 0.743180 9.169166 12.565280 30 6 0 1.085818 8.683541 11.310995 31 6 0 0.218892 8.773024 14.936359 32 1 0 5.483373 7.882640 0.503797 33 1 0 4.799075 5.042808 3.482177 34 1 0 1.121169 6.342111 3.169075 35 1 0 -0.279356 10.054534 1.570311 36 1 0 2.508641 8.909734 6.598105 37 1 0 1.612821 4.600673 9.992058 38 1 0 1.235005 5.356280 12.047878 39 1 0 0.624053 6.211780 14.265646 40 1 0 0.605388 10.233472 12.720921 41 1 0 1.218131 9.365065 10.479451 42 1 0 4.643156 8.592517 4.965459 43 1 0 4.955238 6.933127 5.533987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.145392 0.000000 3 F 5.757153 5.466973 0.000000 4 O 2.833423 4.963673 4.274677 0.000000 5 H 2.813898 4.489408 4.617972 0.969186 0.000000 6 N 6.856733 5.791390 5.628006 4.232856 4.861525 7 N 6.546288 5.510227 3.615337 4.042357 4.726931 8 N 5.315806 5.546722 3.712045 2.877043 3.684063 9 N 2.617390 7.683060 4.840564 4.231330 4.253370 10 N 9.386600 14.684424 11.687793 11.776980 11.665401 11 C 7.300180 5.634545 4.864262 4.639075 5.268017 12 C 5.575100 5.712141 4.994323 3.065738 3.811857 13 C 4.275089 5.867479 2.988844 2.364547 3.220263 14 C 3.366986 4.937863 2.876889 1.423350 1.964118 15 C 4.603756 3.634253 2.380169 2.481521 2.558837 16 C 5.107327 2.355519 3.649158 2.804450 2.526349 17 C 6.405221 1.350795 4.117033 4.194632 3.862166 18 C 7.159825 2.381003 3.651764 5.092687 4.876566 19 C 6.790497 3.611351 2.380223 4.882700 4.857039 20 C 5.630143 4.100573 1.371181 3.785777 3.919843 21 C 2.835992 5.839253 2.941771 2.410028 2.683056 22 C 1.794549 6.703720 4.264104 2.892434 2.982376 23 C 1.706839 8.481451 6.707577 4.487095 4.398943 24 C 2.576130 8.601776 6.172555 4.939314 4.886060 25 C 4.013660 9.827115 7.174092 6.401529 6.324912 26 C 4.708031 10.916889 8.532994 7.359094 7.251387 27 C 6.089188 12.092118 9.547465 8.700038 8.584484 28 C 6.799265 12.293600 9.401702 9.190047 9.090178 29 C 6.344068 11.342477 8.190045 8.448757 8.376042 30 C 5.032517 10.084361 6.989162 7.062113 7.004953 31 C 8.226350 13.603634 10.645686 10.617048 10.509998 32 H 8.351582 5.950080 5.439134 5.658359 6.230044 33 H 5.000456 6.074945 5.594284 2.757308 3.491385 34 H 4.795399 2.563059 4.545106 2.447201 2.009404 35 H 8.152022 2.614234 4.553485 6.136650 5.859089 36 H 3.780890 6.115353 2.289232 3.388568 3.641614 37 H 2.437329 9.258295 7.774181 5.263539 5.133520 38 H 4.417489 10.960426 8.918054 7.206967 7.087754 39 H 6.774754 12.953132 10.573637 9.485744 9.355367 40 H 7.177787 11.689980 8.315896 9.075016 9.014777 41 H 4.984622 9.406183 6.047657 6.626504 6.600821 42 H 4.944520 6.260185 2.309707 3.316277 4.080561 43 H 3.891871 6.763185 3.879966 2.546243 3.485531 6 7 8 9 10 6 N 0.000000 7 N 2.269681 0.000000 8 N 2.198482 1.364576 0.000000 9 N 8.047562 6.980067 6.051169 0.000000 10 N 15.610362 14.412453 13.560907 7.626871 0.000000 11 C 1.365396 1.323434 2.094843 8.061225 15.579274 12 C 1.322246 2.218696 1.354145 6.821132 14.354498 13 C 3.612269 2.446517 1.447788 4.679281 12.129797 14 C 4.390942 3.433011 2.507011 3.795281 11.410661 15 C 4.552527 3.363307 2.987513 4.694221 12.129372 16 C 4.570491 3.934827 3.620335 5.614439 12.974406 17 C 5.283869 4.562791 4.611826 6.670858 13.780267 18 C 5.964162 4.767370 5.092645 6.937245 13.782276 19 C 5.891005 4.255934 4.613582 6.219101 13.016526 20 C 5.235265 3.527628 3.599779 5.114071 12.204639 21 C 5.815730 4.653106 3.797076 2.387077 9.957712 22 C 6.779099 5.883033 4.867684 1.341855 8.928145 23 C 8.504268 8.022385 6.838764 2.313360 7.791300 24 C 8.908884 8.069170 7.023619 1.349552 6.880335 25 C 10.331085 9.374807 8.386224 2.446290 5.404209 26 C 11.327672 10.541527 9.473832 3.731413 4.842215 27 C 12.646882 11.763031 10.741411 4.874841 3.516725 28 C 13.060866 11.951585 11.046867 5.079652 2.596367 29 C 12.212604 10.940772 10.134544 4.228484 3.519532 30 C 10.843393 9.620201 8.783531 2.840793 4.844185 31 C 14.465721 13.303229 12.430034 6.480488 1.163592 32 H 2.156751 2.102788 3.137646 9.017989 16.501927 33 H 2.151369 3.245808 2.139654 6.601942 14.043152 34 H 4.400216 4.296676 3.747323 5.798242 13.183801 35 H 6.808388 5.669149 6.105603 7.856399 14.447943 36 H 6.332091 4.819593 4.219596 2.557897 9.742607 37 H 9.220590 8.918042 7.683444 3.349217 7.728061 38 H 11.172059 10.599744 9.447023 4.089762 5.640849 39 H 13.441333 12.665337 11.596396 5.838146 3.497375 40 H 12.710848 11.285244 10.585421 4.864669 3.501655 41 H 10.253766 8.878374 8.146592 2.475370 5.661897 42 H 4.216223 2.501834 2.054969 4.790242 12.003259 43 H 3.997085 3.240456 2.082612 4.539103 11.814823 11 12 13 14 15 11 C 0.000000 12 C 2.098074 0.000000 13 C 3.485021 2.536835 0.000000 14 C 4.372683 3.302903 1.557269 0.000000 15 C 4.249651 3.824131 2.576809 1.577506 0.000000 16 C 4.448452 4.048166 3.621212 2.582941 1.401038 17 C 4.956102 5.049440 4.768212 3.860483 2.410194 18 C 5.330126 5.792594 5.146864 4.394279 2.816794 19 C 5.108138 5.582722 4.436195 3.855746 2.402887 20 C 4.575136 4.682887 3.162959 2.596476 1.399227 21 C 5.727966 4.678955 2.507039 1.482448 2.457495 22 C 6.880697 5.545762 3.574197 2.583936 3.662813 23 C 8.876976 7.207405 5.648704 4.773878 5.921456 24 C 9.075312 7.632297 5.691646 4.821661 5.826009 25 C 10.437020 9.058023 7.009420 6.189412 7.098637 26 C 11.546162 10.028253 8.133070 7.334091 8.319201 27 C 12.811711 11.351723 9.368573 8.593010 9.513808 28 C 13.081826 11.797347 9.630561 8.874417 9.661630 29 C 12.119268 10.990424 8.706762 7.959262 8.637363 30 C 10.776737 9.619757 7.365195 6.584267 7.306004 31 C 14.455713 13.206595 11.004185 10.270305 11.016121 32 H 1.081339 3.141008 4.472628 5.332571 5.007815 33 H 3.157587 1.079843 2.869526 3.406812 4.208830 34 H 4.602008 3.828770 3.855945 2.802790 2.177568 35 H 6.129263 6.758097 6.220609 5.477140 3.899982 36 H 6.018489 5.297420 2.921411 2.195624 2.687434 37 H 9.700866 7.924012 6.560842 5.722507 6.886777 38 H 11.517202 9.861709 8.177428 7.385635 8.463577 39 H 13.676320 12.134072 10.248498 9.482942 10.448916 40 H 12.509159 11.530655 9.157291 8.447027 9.000079 41 H 10.076594 9.080810 6.731665 5.967259 6.562209 42 H 3.752739 3.346819 1.087724 2.180398 2.837049 43 H 4.120249 2.789187 1.092905 2.157284 3.508244 16 17 18 19 20 16 C 0.000000 17 C 1.390764 0.000000 18 C 2.439753 1.402179 0.000000 19 C 2.765144 2.371647 1.376561 0.000000 20 C 2.405761 2.749851 2.402557 1.365935 0.000000 21 C 3.567048 4.713343 5.030202 4.301436 3.035855 22 C 4.532580 5.716830 6.155644 5.537376 4.348076 23 C 6.511947 7.718214 8.335659 7.874713 6.747656 24 C 6.602682 7.704244 8.095327 7.476983 6.384944 25 C 7.906592 8.919955 9.191706 8.516440 7.496776 26 C 9.041600 10.090887 10.454693 9.844446 8.816503 27 C 10.265732 11.252917 11.526726 10.875734 9.900753 28 C 10.497435 11.383655 11.488070 10.750173 9.853179 29 C 9.542550 10.364764 10.355643 9.551744 8.695298 30 C 8.215553 9.094896 9.153893 8.366194 7.444451 31 C 11.858010 12.696490 12.739771 11.984296 11.137368 32 H 5.112902 5.368634 5.594527 5.442804 5.140545 33 H 4.359145 5.502586 6.398574 6.243633 5.263517 34 H 1.082546 2.131707 3.404898 3.846171 3.403107 35 H 3.409267 2.153803 1.088151 2.175484 3.401450 36 H 3.952812 4.880842 4.889106 3.936209 2.725771 37 H 7.375876 8.587832 9.282796 8.889573 7.777630 38 H 9.093406 10.210134 10.709924 10.182500 9.114841 39 H 11.151676 12.163072 12.496683 11.885520 10.899643 40 H 9.949051 10.673499 10.524455 9.661824 8.893410 41 H 7.540922 8.352155 8.298335 7.442170 6.558231 42 H 4.080049 5.041387 5.122255 4.170747 2.912722 43 H 4.486886 5.726248 6.188754 5.485606 4.176337 21 22 23 24 25 21 C 0.000000 22 C 1.387152 0.000000 23 C 3.820947 2.448727 0.000000 24 C 3.549735 2.239290 1.398856 0.000000 25 C 4.825382 3.620483 2.556517 1.476330 0.000000 26 C 6.052040 4.754717 3.028598 2.516590 1.405289 27 C 7.249961 6.012547 4.415922 3.789150 2.429101 28 C 7.443519 6.357565 5.233933 4.283991 2.807843 29 C 6.489193 5.564401 4.980411 3.770521 2.428857 30 C 5.121264 4.177038 3.802319 2.489400 1.405968 31 C 8.825072 7.773994 6.641441 5.716751 4.240617 32 H 6.661611 7.867055 9.921136 10.075391 11.417450 33 H 4.681767 5.300946 6.649202 7.247181 8.695097 34 H 3.878381 4.617336 6.301559 6.618968 7.988473 35 H 6.059113 7.144952 9.276806 9.001315 10.035921 36 H 1.083889 2.088231 4.480024 3.883880 4.936306 37 H 4.867476 3.511056 1.080468 2.232817 2.942710 38 H 6.238718 4.872666 2.722526 2.751712 2.168586 39 H 8.186803 6.902977 5.069931 4.664372 3.412073 40 H 6.965227 6.202174 5.925207 4.638098 3.412195 41 H 4.486078 3.782529 4.075367 2.678220 2.150956 42 H 2.713344 3.903099 6.124016 5.927869 7.118382 43 H 2.764056 3.467989 5.208252 5.373381 6.686508 26 27 28 29 30 26 C 0.000000 27 C 1.388314 0.000000 28 C 2.417754 1.405333 0.000000 29 C 2.794798 2.431520 1.405450 0.000000 30 C 2.420749 2.795564 2.418067 1.387971 0.000000 31 C 3.727130 2.458182 1.432775 2.460452 3.728650 32 H 12.557419 13.806590 14.028698 13.023208 11.695104 33 H 9.552778 10.905273 11.467011 10.769395 9.398596 34 H 9.010176 10.289849 10.661676 9.819561 8.471978 35 H 11.296634 12.322446 12.228498 11.077851 9.930974 36 H 6.270719 7.341608 7.329434 6.228269 4.928177 37 H 2.893648 4.230058 5.282856 5.314967 4.322862 38 H 1.084462 2.131731 3.392587 3.879136 3.411146 39 H 2.149861 1.084240 2.160223 3.413440 3.879793 40 H 3.879202 3.413338 2.160080 1.084415 2.149648 41 H 3.399186 3.878767 3.402955 2.148171 1.083258 42 H 8.326019 9.474976 9.586272 8.561519 7.275216 43 H 7.701387 8.951304 9.311646 8.495904 7.170090 31 32 33 34 35 31 C 0.000000 32 H 15.388515 0.000000 33 H 12.887625 4.171770 0.000000 34 H 12.049582 5.339078 3.913209 0.000000 35 H 13.436583 6.250090 7.386684 4.277804 0.000000 36 H 8.648013 6.858902 5.468840 4.502889 5.861929 37 H 6.617980 10.760092 7.261284 7.058854 10.210326 38 H 4.588022 12.557744 9.282892 8.934090 11.582154 39 H 2.678429 14.689903 11.622414 11.108465 13.294903 40 H 2.681502 13.363355 11.396683 10.326978 11.187086 41 H 4.605760 10.950047 8.970334 7.911336 9.060387 42 H 10.909883 4.595250 3.850308 4.549254 6.155945 43 H 10.687507 5.146194 2.794211 4.543367 7.270136 36 37 38 39 40 36 H 0.000000 37 H 5.557824 0.000000 38 H 6.629420 2.222630 0.000000 39 H 8.343968 4.672995 2.454310 0.000000 40 H 6.547024 6.339561 4.963507 4.308193 0.000000 41 H 4.115530 4.805492 4.304719 4.963004 2.480680 42 H 2.705977 7.098199 8.499963 10.407428 8.896262 43 H 3.320415 6.040404 7.665335 9.773504 9.025823 41 42 43 41 H 0.000000 42 H 6.536951 0.000000 43 H 6.658671 1.781626 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3091828 0.0577140 0.0545991 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2786.8166930460 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.030829 0.011492 -0.006581 Rot= 0.999999 -0.000149 -0.000054 0.001078 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 37616043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2105 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3184 511. Error on total polarization charges = 0.00626 SCF Done: E(RB3LYP) = -1754.73856971 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000143582 0.000789413 0.000736706 2 9 -0.000602994 -0.000419984 -0.000494382 3 9 0.000308554 0.000744390 0.001401554 4 8 -0.000250481 0.001256640 0.000610767 5 1 0.000427362 -0.000066243 0.000201983 6 7 0.000317598 -0.000640806 -0.000653631 7 7 0.000000425 0.000852818 0.000674648 8 7 0.000290340 0.000147399 -0.001642142 9 7 -0.000253109 -0.000296614 0.000956057 10 7 -0.000013603 -0.000030674 0.000038250 11 6 -0.000434329 -0.000916423 0.001243963 12 6 -0.000062243 0.000482051 0.000111001 13 6 0.000531784 0.000086679 0.000748631 14 6 -0.000075247 -0.001304874 -0.001093162 15 6 0.000759748 0.000056986 0.000878999 16 6 -0.000233212 0.000045601 -0.000161560 17 6 0.000670985 0.001105226 0.000397702 18 6 -0.000273985 -0.002027105 -0.000154689 19 6 0.000700250 0.002697101 0.000367636 20 6 -0.001858013 -0.002231963 -0.001220188 21 6 -0.000124115 0.000178695 -0.000181842 22 6 -0.000031928 -0.000670934 -0.000949581 23 6 -0.000150885 -0.000786870 -0.001126723 24 6 0.000249688 0.001316540 0.000062589 25 6 -0.000023941 0.000045401 0.000108547 26 6 0.000069462 -0.000111441 -0.000263540 27 6 -0.000084942 0.000208303 0.000288978 28 6 0.000065048 -0.000273136 -0.000195800 29 6 -0.000091009 0.000167035 0.000254720 30 6 0.000106681 -0.000358660 -0.000254351 31 6 -0.000012547 0.000137168 0.000078253 32 1 -0.000053087 -0.000023713 0.000123550 33 1 0.000016805 -0.000000344 -0.000127204 34 1 -0.000240691 0.000099100 -0.000218532 35 1 -0.000059270 -0.000029320 -0.000027019 36 1 0.000212575 0.000325760 -0.000210079 37 1 -0.000001553 -0.000022523 -0.000012979 38 1 -0.000018003 0.000045273 0.000022157 39 1 0.000000161 0.000031687 -0.000010882 40 1 0.000007691 -0.000053535 -0.000000593 41 1 0.000000806 0.000038677 -0.000015896 42 1 0.000007260 -0.000456056 -0.000110748 43 1 0.000062384 -0.000136724 -0.000181166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002697101 RMS 0.000629744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001556164 RMS 0.000377893 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.17D-04 DEPred=-1.87D-04 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.7039D-01 Trust test= 6.28D-01 RLast= 1.23D-01 DXMaxT set to 3.70D-01 ITU= 1 0 Eigenvalues --- 0.00229 0.00492 0.00997 0.01077 0.01079 Eigenvalues --- 0.01314 0.01371 0.01458 0.01514 0.01605 Eigenvalues --- 0.01649 0.01652 0.01731 0.01759 0.01857 Eigenvalues --- 0.01949 0.01985 0.02021 0.02021 0.02086 Eigenvalues --- 0.02093 0.02118 0.02129 0.02130 0.02140 Eigenvalues --- 0.02144 0.02162 0.02166 0.02180 0.02204 Eigenvalues --- 0.02245 0.02252 0.02383 0.02408 0.02437 Eigenvalues --- 0.02463 0.02532 0.04215 0.05315 0.05502 Eigenvalues --- 0.06825 0.07614 0.09486 0.12659 0.13116 Eigenvalues --- 0.15975 0.15983 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16073 Eigenvalues --- 0.16652 0.17455 0.19161 0.22002 0.22026 Eigenvalues --- 0.22139 0.22970 0.23473 0.23591 0.23645 Eigenvalues --- 0.23771 0.24097 0.24654 0.24960 0.24963 Eigenvalues --- 0.24982 0.24988 0.24992 0.24998 0.24999 Eigenvalues --- 0.25000 0.25452 0.26135 0.26694 0.27758 Eigenvalues --- 0.32966 0.34262 0.34366 0.34987 0.34996 Eigenvalues --- 0.35020 0.35326 0.35377 0.35396 0.35516 Eigenvalues --- 0.35584 0.35616 0.35799 0.35873 0.35927 Eigenvalues --- 0.38560 0.40536 0.41136 0.41482 0.41876 Eigenvalues --- 0.42292 0.43083 0.43835 0.44778 0.44815 Eigenvalues --- 0.45602 0.45684 0.46080 0.46281 0.47316 Eigenvalues --- 0.47668 0.48205 0.50140 0.50363 0.51073 Eigenvalues --- 0.52358 0.52775 0.53016 0.54739 0.55176 Eigenvalues --- 0.58064 0.61373 1.25579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.84346303D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.66195 1.66195 Iteration 1 RMS(Cart)= 0.07167273 RMS(Int)= 0.00275053 Iteration 2 RMS(Cart)= 0.00459500 RMS(Int)= 0.00001868 Iteration 3 RMS(Cart)= 0.00001662 RMS(Int)= 0.00001684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39121 -0.00068 0.00574 -0.01410 -0.00836 3.38285 R2 3.22546 -0.00076 0.01166 -0.02651 -0.01486 3.21060 R3 2.55263 0.00088 -0.00643 0.01489 0.00846 2.56109 R4 2.59116 0.00136 -0.00785 0.01869 0.01084 2.60199 R5 1.83150 -0.00041 0.00919 -0.02017 -0.01099 1.82051 R6 2.68974 -0.00126 0.00306 -0.00874 -0.00567 2.68407 R7 2.58022 -0.00009 -0.00084 0.00169 0.00085 2.58107 R8 2.49868 -0.00033 -0.00675 0.01402 0.00727 2.50595 R9 2.57867 -0.00088 -0.00129 0.00149 0.00021 2.57888 R10 2.50093 0.00016 -0.00087 0.00204 0.00118 2.50211 R11 2.55896 -0.00002 0.00579 -0.01240 -0.00660 2.55236 R12 2.73592 0.00029 -0.00402 0.00913 0.00511 2.74103 R13 2.53574 0.00072 -0.00183 0.00486 0.00303 2.53877 R14 2.55028 -0.00050 0.00261 -0.00622 -0.00361 2.54667 R15 2.19887 0.00003 -0.00061 0.00131 0.00070 2.19957 R16 2.04343 -0.00013 0.00079 -0.00196 -0.00116 2.04227 R17 2.04061 -0.00007 0.00199 -0.00438 -0.00239 2.03822 R18 2.94281 0.00054 0.00053 0.00034 0.00087 2.94368 R19 2.05550 -0.00045 0.00171 -0.00460 -0.00288 2.05262 R20 2.06529 -0.00001 0.00405 -0.00865 -0.00460 2.06069 R21 2.98105 -0.00002 -0.00056 0.00112 0.00056 2.98162 R22 2.80142 -0.00039 0.00084 -0.00264 -0.00179 2.79963 R23 2.64758 0.00032 0.00201 -0.00382 -0.00182 2.64575 R24 2.64415 -0.00022 -0.00050 0.00071 0.00023 2.64439 R25 2.62816 -0.00015 0.00104 -0.00251 -0.00149 2.62667 R26 2.04571 -0.00009 0.00169 -0.00378 -0.00209 2.04363 R27 2.64973 -0.00072 -0.00070 0.00033 -0.00038 2.64935 R28 2.60132 0.00113 -0.00737 0.01740 0.01004 2.61136 R29 2.05631 0.00004 0.00079 -0.00161 -0.00081 2.05549 R30 2.58124 0.00051 -0.00271 0.00654 0.00385 2.58509 R31 2.62134 -0.00031 0.00318 -0.00727 -0.00409 2.61725 R32 2.04825 0.00030 0.00028 0.00002 0.00030 2.04855 R33 2.64346 0.00076 -0.00522 0.01232 0.00709 2.65055 R34 2.04179 0.00001 0.00178 -0.00378 -0.00200 2.03979 R35 2.78986 -0.00001 -0.00006 0.00012 0.00006 2.78992 R36 2.65561 0.00000 -0.00088 0.00189 0.00100 2.65661 R37 2.65690 -0.00022 -0.00145 0.00273 0.00128 2.65818 R38 2.62353 0.00027 0.00135 -0.00247 -0.00112 2.62241 R39 2.04934 -0.00005 0.00311 -0.00674 -0.00363 2.04571 R40 2.65570 -0.00017 -0.00093 0.00172 0.00079 2.65648 R41 2.04892 -0.00003 0.00232 -0.00500 -0.00268 2.04623 R42 2.65592 -0.00004 -0.00073 0.00148 0.00076 2.65668 R43 2.70755 0.00015 0.00136 -0.00264 -0.00128 2.70628 R44 2.62288 0.00024 0.00201 -0.00391 -0.00191 2.62098 R45 2.04925 -0.00005 0.00212 -0.00464 -0.00252 2.04673 R46 2.04706 0.00004 0.00201 -0.00421 -0.00220 2.04486 A1 1.54836 0.00022 -0.00078 0.00220 0.00143 1.54979 A2 1.90022 0.00024 -0.01341 0.02962 0.01621 1.91642 A3 1.79116 -0.00095 -0.00631 0.01061 0.00431 1.79547 A4 1.78700 -0.00099 -0.00792 0.01382 0.00589 1.79289 A5 1.90918 0.00059 0.00126 -0.00108 0.00018 1.90936 A6 2.10956 -0.00016 -0.00601 0.01242 0.00640 2.11596 A7 2.26406 -0.00043 0.00471 -0.01121 -0.00650 2.25756 A8 1.96545 -0.00002 0.00378 -0.00799 -0.00419 1.96126 A9 2.00967 0.00110 0.01027 -0.01830 -0.00803 2.00164 A10 2.15068 -0.00051 -0.00565 0.01040 0.00475 2.15543 A11 2.12282 -0.00059 -0.00463 0.00791 0.00327 2.12609 A12 1.92775 0.00024 0.00270 -0.00505 -0.00235 1.92540 A13 2.21456 -0.00023 -0.00488 0.00954 0.00466 2.21922 A14 2.14087 -0.00001 0.00218 -0.00448 -0.00230 2.13857 A15 1.97271 -0.00009 0.00643 -0.01414 -0.00771 1.96500 A16 1.87508 -0.00002 -0.00482 0.01035 0.00554 1.88062 A17 1.90791 -0.00013 0.00026 -0.00222 -0.00196 1.90595 A18 1.91585 0.00016 -0.00107 0.00375 0.00269 1.91854 A19 1.87955 0.00007 -0.00214 0.00461 0.00246 1.88201 A20 1.91246 0.00001 0.00134 -0.00234 -0.00101 1.91145 A21 1.83089 -0.00066 -0.00203 0.00290 0.00086 1.83176 A22 1.94548 0.00043 -0.00613 0.01607 0.00995 1.95543 A23 1.95574 0.00027 -0.01032 0.02124 0.01094 1.96668 A24 1.92983 0.00097 0.00350 -0.00215 0.00127 1.93109 A25 1.93914 0.00018 0.01164 -0.02497 -0.01335 1.92580 A26 1.86429 -0.00111 0.00338 -0.01297 -0.00961 1.85468 A27 2.09701 0.00073 0.00006 0.00229 0.00232 2.09933 A28 2.11758 -0.00029 -0.00210 0.00388 0.00175 2.11933 A29 2.06709 -0.00043 0.00212 -0.00560 -0.00349 2.06360 A30 2.08358 -0.00007 0.00515 -0.01149 -0.00637 2.07721 A31 2.12912 0.00037 -0.00017 0.00196 0.00179 2.13091 A32 2.06869 -0.00030 -0.00603 0.01136 0.00534 2.07403 A33 2.06724 -0.00011 0.00373 -0.00832 -0.00458 2.06266 A34 2.08964 -0.00018 -0.00086 0.00124 0.00039 2.09003 A35 2.12486 0.00029 -0.00363 0.00841 0.00474 2.12959 A36 2.04527 0.00061 -0.00961 0.02252 0.01292 2.05819 A37 2.08042 -0.00037 0.00461 -0.01137 -0.00676 2.07366 A38 2.15558 -0.00025 0.00405 -0.00966 -0.00561 2.14997 A39 2.13520 -0.00156 0.02270 -0.05264 -0.02987 2.10533 A40 2.06711 -0.00058 0.00812 -0.01880 -0.01076 2.05635 A41 2.10882 -0.00056 0.00866 -0.01986 -0.01129 2.09753 A42 2.10622 0.00116 -0.01680 0.03952 0.02271 2.12893 A43 2.24108 -0.00031 -0.00237 0.00399 0.00162 2.24270 A44 2.03832 -0.00015 0.00257 -0.00636 -0.00379 2.03452 A45 2.00378 0.00046 -0.00026 0.00243 0.00216 2.00595 A46 1.96051 -0.00005 -0.00245 0.00514 0.00270 1.96321 A47 2.19215 -0.00037 -0.00169 0.00248 0.00078 2.19293 A48 2.12950 0.00042 0.00450 -0.00840 -0.00391 2.12559 A49 1.94969 0.00007 -0.00119 0.00265 0.00147 1.95116 A50 2.09931 -0.00006 0.00304 -0.00659 -0.00355 2.09575 A51 2.23411 -0.00001 -0.00177 0.00385 0.00208 2.23619 A52 2.00067 -0.00022 0.00066 -0.00207 -0.00141 1.99926 A53 2.09182 0.00025 -0.00382 0.00885 0.00503 2.09685 A54 2.19066 -0.00003 0.00313 -0.00675 -0.00362 2.18704 A55 2.12364 0.00008 0.00488 -0.01016 -0.00528 2.11836 A56 2.08473 -0.00009 -0.00145 0.00283 0.00138 2.08610 A57 2.07482 0.00001 -0.00343 0.00733 0.00390 2.07872 A58 2.10845 -0.00001 0.00217 -0.00466 -0.00249 2.10596 A59 2.10499 0.00003 -0.00330 0.00713 0.00383 2.10882 A60 2.06973 -0.00001 0.00113 -0.00246 -0.00134 2.06839 A61 2.09206 -0.00002 0.00257 -0.00551 -0.00295 2.08912 A62 2.09964 0.00003 0.00190 -0.00393 -0.00203 2.09760 A63 2.09148 -0.00001 -0.00447 0.00945 0.00498 2.09646 A64 2.09057 0.00003 -0.00583 0.01251 0.00668 2.09725 A65 2.09477 0.00002 0.00236 -0.00497 -0.00261 2.09216 A66 2.09784 -0.00005 0.00347 -0.00754 -0.00406 2.09377 A67 2.09279 -0.00002 0.00425 -0.00912 -0.00487 2.08792 A68 2.09084 0.00000 -0.00489 0.01042 0.00553 2.09637 A69 2.09955 0.00002 0.00064 -0.00130 -0.00065 2.09890 A70 2.10767 0.00002 0.00027 -0.00054 -0.00026 2.10740 A71 2.07682 0.00001 -0.00425 0.00912 0.00487 2.08168 A72 2.09870 -0.00003 0.00398 -0.00858 -0.00460 2.09410 A73 3.14163 -0.00009 -0.00272 0.00165 -0.00107 3.14056 A74 3.14164 -0.00001 -0.00047 0.00033 -0.00014 3.14150 D1 -0.01011 0.00018 0.01018 -0.01209 -0.00190 -0.01201 D2 3.08364 0.00018 0.01924 -0.03067 -0.01143 3.07221 D3 0.00414 -0.00020 -0.01228 0.01538 0.00310 0.00724 D4 3.13396 -0.00004 -0.00463 0.00707 0.00244 3.13639 D5 -2.92559 -0.00047 -0.00255 -0.00387 -0.00642 -2.93201 D6 -0.83655 0.00053 -0.00283 0.00384 0.00098 -0.83557 D7 1.25179 -0.00041 -0.00970 0.01288 0.00321 1.25500 D8 0.00166 0.00008 0.00248 -0.00277 -0.00029 0.00137 D9 3.13682 0.00002 0.00084 -0.00129 -0.00045 3.13637 D10 -0.00418 -0.00004 -0.00174 0.00249 0.00075 -0.00343 D11 3.13533 -0.00002 -0.00467 0.00905 0.00438 3.13972 D12 -0.00401 0.00005 0.00088 -0.00016 0.00072 -0.00328 D13 -3.11870 0.00003 0.00248 -0.00469 -0.00222 -3.12092 D14 0.00146 -0.00008 -0.00211 0.00183 -0.00028 0.00118 D15 -3.13381 -0.00002 -0.00049 0.00036 -0.00013 -3.13394 D16 0.00542 0.00000 0.00063 -0.00162 -0.00099 0.00442 D17 -3.13420 -0.00002 0.00343 -0.00787 -0.00444 -3.13864 D18 3.11699 0.00003 -0.00139 0.00393 0.00253 3.11952 D19 -0.02263 0.00001 0.00141 -0.00232 -0.00091 -0.02354 D20 1.79857 0.00009 -0.00179 0.00631 0.00452 1.80308 D21 -0.31758 -0.00003 -0.00115 0.00334 0.00220 -0.31539 D22 -2.39154 0.00004 -0.00013 0.00143 0.00131 -2.39023 D23 -1.31004 0.00005 0.00029 0.00047 0.00075 -1.30928 D24 2.85700 -0.00007 0.00093 -0.00250 -0.00157 2.85543 D25 0.78304 -0.00000 0.00195 -0.00441 -0.00246 0.78058 D26 0.01348 -0.00010 -0.00511 0.00518 0.00007 0.01355 D27 -3.08223 -0.00007 -0.01364 0.02268 0.00904 -3.07319 D28 -0.01054 -0.00006 -0.00455 0.00695 0.00241 -0.00813 D29 3.13860 0.00001 -0.00045 0.00216 0.00172 3.14032 D30 1.12261 0.00015 0.01012 -0.01381 -0.00370 1.11891 D31 -0.97686 -0.00048 0.01678 -0.03353 -0.01677 -0.99362 D32 -3.04384 0.00016 0.00279 -0.00011 0.00269 -3.04114 D33 -3.06765 0.00018 0.00749 -0.00737 0.00011 -3.06754 D34 1.11607 -0.00045 0.01415 -0.02710 -0.01296 1.10311 D35 -0.95091 0.00019 0.00016 0.00633 0.00650 -0.94441 D36 -0.98665 0.00032 0.00724 -0.00535 0.00189 -0.98477 D37 -3.08612 -0.00031 0.01389 -0.02507 -0.01118 -3.09730 D38 1.13009 0.00033 -0.00009 0.00835 0.00828 1.13836 D39 -0.01385 -0.00060 -0.07772 -0.02866 -0.10639 -0.12024 D40 -3.09566 -0.00088 -0.07942 -0.03984 -0.11929 3.06823 D41 2.01562 -0.00055 -0.08181 -0.01657 -0.09836 1.91726 D42 -1.06619 -0.00082 -0.08351 -0.02774 -0.11125 -1.17745 D43 -2.15553 -0.00046 -0.06347 -0.05618 -0.11964 -2.27517 D44 1.04584 -0.00073 -0.06517 -0.06736 -0.13253 0.91331 D45 0.13410 -0.00030 -0.00349 -0.00281 -0.00631 0.12779 D46 -3.00452 -0.00026 0.00800 -0.02429 -0.01629 -3.02080 D47 -1.90773 0.00024 -0.00187 -0.00377 -0.00560 -1.91333 D48 1.23684 0.00028 0.00963 -0.02525 -0.01557 1.22127 D49 2.26936 -0.00035 -0.01514 0.02149 0.00630 2.27566 D50 -0.86925 -0.00031 -0.00364 0.00001 -0.00367 -0.87293 D51 -3.10796 0.00001 0.00380 -0.01059 -0.00682 -3.11478 D52 -0.03157 -0.00009 -0.01412 0.02317 0.00903 -0.02255 D53 -0.02444 0.00028 0.00532 0.00058 0.00584 -0.01860 D54 3.05195 0.00018 -0.01261 0.03433 0.02169 3.07364 D55 0.05978 -0.00053 0.00030 -0.01487 -0.01460 0.04517 D56 -3.13027 0.00010 0.00016 0.00461 0.00473 -3.12554 D57 -3.02303 -0.00084 -0.00131 -0.02612 -0.02743 -3.05047 D58 0.07011 -0.00021 -0.00145 -0.00663 -0.00810 0.06201 D59 -3.13854 -0.00002 0.00856 -0.01957 -0.01102 3.13362 D60 -0.05503 -0.00009 -0.00560 0.00692 0.00129 -0.05374 D61 0.06600 0.00005 0.02563 -0.05184 -0.02623 0.03977 D62 -3.13368 -0.00003 0.01147 -0.02536 -0.01392 3.13559 D63 -3.11302 -0.00016 -0.01386 0.02184 0.00795 -3.10507 D64 0.09283 -0.00002 0.00077 -0.00266 -0.00190 0.09094 D65 0.08738 -0.00009 0.00030 -0.00467 -0.00439 0.08299 D66 -2.98995 0.00005 0.01494 -0.02917 -0.01423 -3.00418 D67 -0.04112 0.00015 0.00409 -0.00224 0.00186 -0.03927 D68 3.03319 0.00000 -0.01125 0.02342 0.01217 3.04535 D69 3.05487 0.00064 -0.00385 0.02823 0.02434 3.07921 D70 -0.03711 -0.00001 -0.00367 0.00819 0.00452 -0.03259 D71 0.06548 0.00004 -0.00126 0.00387 0.00260 0.06808 D72 -3.12832 0.00002 0.00845 -0.01603 -0.00758 -3.13590 D73 -3.07905 -0.00001 -0.01255 0.02498 0.01243 -3.06662 D74 0.01035 -0.00002 -0.00285 0.00509 0.00225 0.01260 D75 0.00254 0.00020 0.01248 -0.01631 -0.00384 -0.00130 D76 3.13609 0.00013 0.00806 -0.01113 -0.00306 3.13303 D77 -3.12614 0.00002 0.00406 -0.00711 -0.00306 -3.12920 D78 0.00741 -0.00005 -0.00036 -0.00192 -0.00228 0.00513 D79 -3.07795 -0.00005 -0.00097 -0.00061 -0.00158 -3.07953 D80 0.06324 -0.00004 -0.00105 -0.00024 -0.00128 0.06196 D81 0.07207 0.00003 0.00363 -0.00600 -0.00236 0.06970 D82 -3.06993 0.00003 0.00355 -0.00562 -0.00207 -3.07200 D83 -3.13920 0.00000 0.00042 -0.00076 -0.00034 -3.13954 D84 0.00815 0.00000 0.00136 -0.00279 -0.00143 0.00672 D85 0.00278 -0.00000 0.00050 -0.00113 -0.00063 0.00216 D86 -3.13304 -0.00000 0.00144 -0.00316 -0.00172 -3.13477 D87 3.13954 -0.00001 -0.00073 0.00129 0.00056 3.14010 D88 -0.00137 -0.00000 -0.00095 0.00184 0.00089 -0.00049 D89 -0.00244 -0.00000 -0.00081 0.00165 0.00084 -0.00159 D90 3.13983 0.00000 -0.00103 0.00220 0.00117 3.14100 D91 -0.00112 0.00000 0.00009 -0.00009 0.00000 -0.00112 D92 -3.14064 0.00000 0.00028 -0.00055 -0.00027 -3.14091 D93 3.13482 0.00001 -0.00084 0.00193 0.00109 3.13591 D94 -0.00470 0.00000 -0.00065 0.00147 0.00082 -0.00388 D95 -0.00093 -0.00000 -0.00039 0.00082 0.00043 -0.00050 D96 3.14158 0.00000 0.00002 -0.00003 -0.00001 3.14156 D97 3.13860 0.00000 -0.00057 0.00126 0.00069 3.13929 D98 -0.00208 0.00000 -0.00016 0.00041 0.00025 -0.00183 D99 0.00127 -0.00000 0.00009 -0.00031 -0.00021 0.00106 D100 -3.14096 0.00000 0.00026 -0.00054 -0.00028 -3.14124 D101 -3.14123 -0.00000 -0.00032 0.00055 0.00022 -3.14101 D102 -0.00028 0.00000 -0.00015 0.00031 0.00016 -0.00012 D103 0.00043 0.00000 0.00052 -0.00094 -0.00043 0.00000 D104 3.14134 0.00000 0.00074 -0.00149 -0.00076 3.14059 D105 -3.14052 0.00000 0.00035 -0.00071 -0.00036 -3.14088 D106 0.00039 -0.00000 0.00056 -0.00126 -0.00069 -0.00030 Item Value Threshold Converged? Maximum Force 0.001556 0.000002 NO RMS Force 0.000378 0.000001 NO Maximum Displacement 0.440841 0.000006 NO RMS Displacement 0.073251 0.000004 NO Predicted change in Energy=-3.717493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.154750 5.316139 7.738006 2 9 0 -0.195302 7.490412 1.233229 3 9 0 2.745341 10.165228 4.983894 4 8 0 2.666103 5.899143 4.996699 5 1 0 1.724494 5.697247 4.970289 6 7 0 5.236361 6.041805 1.657800 7 7 0 4.963105 8.115331 2.526732 8 7 0 4.747413 7.164641 3.481734 9 7 0 1.843670 7.710904 8.746555 10 7 0 -0.024540 9.183248 15.992639 11 6 0 5.252765 7.392536 1.455848 12 6 0 4.912706 5.938642 2.939646 13 6 0 4.369842 7.528988 4.833998 14 6 0 2.854325 7.302091 5.113721 15 6 0 1.971798 8.105922 4.081990 16 6 0 1.241150 7.427747 3.098915 17 6 0 0.498014 8.163668 2.183384 18 6 0 0.406551 9.560958 2.252330 19 6 0 1.163403 10.212710 3.207302 20 6 0 1.938598 9.504875 4.084452 21 6 0 2.495724 7.816632 6.455919 22 6 0 2.153559 7.100197 7.590749 23 6 0 1.750934 5.487161 9.379411 24 6 0 1.623642 6.834837 9.746671 25 6 0 1.271515 7.322212 11.095044 26 6 0 1.108883 6.436068 12.174224 27 6 0 0.775373 6.910088 13.435114 28 6 0 0.599558 8.290220 13.636253 29 6 0 0.761392 9.186433 12.565258 30 6 0 1.094139 8.701080 11.309323 31 6 0 0.255319 8.783474 14.935912 32 1 0 5.487645 7.850738 0.505666 33 1 0 4.789521 5.031141 3.509379 34 1 0 1.271599 6.351209 3.000669 35 1 0 -0.289514 10.073928 1.592412 36 1 0 2.504282 8.893449 6.580601 37 1 0 1.613593 4.612404 9.996717 38 1 0 1.244887 5.370249 12.042193 39 1 0 0.652640 6.220653 14.261017 40 1 0 0.626057 10.249650 12.721225 41 1 0 1.219192 9.385685 10.480707 42 1 0 4.619865 8.576323 4.976851 43 1 0 4.934649 6.919938 5.540521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.249988 0.000000 3 F 5.607815 5.465300 0.000000 4 O 2.848884 4.988334 4.266840 0.000000 5 H 2.826769 4.568005 4.583139 0.963372 0.000000 6 N 6.855058 5.637524 5.854118 4.216020 4.839887 7 N 6.548261 5.354702 3.893353 4.035895 4.722998 8 N 5.315516 5.439883 3.907466 2.868529 3.675198 9 N 2.617029 7.788201 4.581957 4.245032 4.281262 10 N 9.372449 14.857154 11.394253 11.787095 11.692028 11 C 7.305794 5.453491 5.140243 4.632351 5.260608 12 C 5.569389 5.604604 5.171117 3.046351 3.787675 13 C 4.270432 5.814427 3.100199 2.363386 3.220515 14 C 3.364563 4.939019 2.868150 1.420347 1.967896 15 C 4.602480 3.631888 2.377507 2.487695 2.579138 16 C 5.178293 2.355441 3.648224 2.822890 2.594281 17 C 6.458097 1.355269 4.110909 4.212294 3.918459 18 C 7.153134 2.384943 3.646440 5.103531 4.904339 19 C 6.744365 3.626837 2.379299 4.905804 4.879790 20 C 5.562435 4.091584 1.376916 3.789823 3.915173 21 C 2.830631 5.884261 2.782997 2.415599 2.700682 22 C 1.790125 6.788775 4.066978 2.904191 3.003194 23 C 1.698978 8.611686 6.495670 4.496157 4.414204 24 C 2.573569 8.730237 5.918932 4.952220 4.911020 25 C 4.009257 9.971722 6.899352 6.415592 6.352821 26 C 4.693411 11.068780 8.263502 7.364108 7.267841 27 C 6.074569 12.254182 9.268216 8.706533 8.603783 28 C 6.786244 12.454176 9.109521 9.199444 9.115258 29 C 6.342159 11.498114 7.897542 8.468606 8.413414 30 C 5.033589 10.230153 6.699347 7.083159 7.042990 31 C 8.212192 13.770932 10.351430 10.626344 10.535507 32 H 8.356980 5.740650 5.738608 5.651478 6.223479 33 H 4.990444 6.006440 5.719416 2.733945 3.460108 34 H 4.928863 2.563869 4.544429 2.476517 2.124190 35 H 8.147349 2.610066 4.552013 6.144401 5.884013 36 H 3.776097 6.152288 2.055481 3.391283 3.662906 37 H 2.426905 9.399667 7.565917 5.269123 5.143361 38 H 4.399637 11.108687 8.663877 7.206842 7.095687 39 H 6.754565 13.116956 10.295828 9.486042 9.366987 40 H 7.176970 11.843229 8.022766 9.097087 9.055824 41 H 4.995887 9.545088 5.757758 6.657618 6.650159 42 H 4.932501 6.195137 2.457337 3.314344 4.083172 43 H 3.889595 6.722692 3.954087 2.546383 3.482131 6 7 8 9 10 6 N 0.000000 7 N 2.264778 0.000000 8 N 2.196945 1.364685 0.000000 9 N 8.034095 6.969981 6.037256 0.000000 10 N 15.589527 14.399573 13.541383 7.626516 0.000000 11 C 1.365844 1.324057 2.100365 8.054669 15.568394 12 C 1.326093 2.216081 1.350650 6.802947 14.327753 13 C 3.612589 2.453414 1.450492 4.660765 12.106297 14 C 4.382443 3.435233 2.503209 3.792892 11.409534 15 C 4.560114 3.371473 2.991714 4.683014 12.124750 16 C 4.467590 3.827939 3.536899 5.686743 13.074092 17 C 5.218282 4.478534 4.554246 6.714983 13.856699 18 C 6.005411 4.788248 5.108508 6.903837 13.752258 19 C 6.032113 4.393166 4.712872 6.115972 12.881608 20 C 5.362530 3.674911 3.705321 4.996253 12.073205 21 C 5.803709 4.649269 3.786947 2.383981 9.958333 22 C 6.769323 5.879483 4.859653 1.343459 8.926084 23 C 8.489941 8.011525 6.824619 2.313901 7.781269 24 C 8.894407 8.057246 7.008291 1.347642 6.873401 25 C 10.316057 9.363379 8.370734 2.448234 5.397188 26 C 11.304277 10.523738 9.451407 3.730152 4.838589 27 C 12.623765 11.746596 10.719686 4.874952 3.513979 28 C 13.039887 11.937027 11.026599 5.078639 2.596064 29 C 12.201912 10.934974 10.123557 4.234502 3.516339 30 C 10.834280 9.614879 8.773722 2.847811 4.839151 31 C 14.444229 13.288996 12.409581 6.479306 1.163964 32 H 2.159351 2.104723 3.142555 9.011678 16.492607 33 H 2.156258 3.241598 2.134095 6.579299 14.008817 34 H 4.197423 4.118733 3.601997 5.932220 13.360078 35 H 6.840875 5.683226 6.115890 7.830460 14.430178 36 H 6.311109 4.804699 4.198022 2.554638 9.750148 37 H 9.203541 8.904516 7.666795 3.349111 7.715385 38 H 11.145333 10.578498 9.421729 4.086372 5.635284 39 H 13.412067 12.643709 11.569408 5.835126 3.497721 40 H 12.702764 11.282420 10.576910 4.870915 3.501805 41 H 10.254895 8.882365 8.146595 2.490412 5.654135 42 H 4.221367 2.516627 2.060215 4.760974 11.970232 43 H 3.992201 3.242329 2.081715 4.523099 11.788252 11 12 13 14 15 11 C 0.000000 12 C 2.105019 0.000000 13 C 3.494291 2.532286 0.000000 14 C 4.375012 3.289761 1.557728 0.000000 15 C 4.262661 3.827661 2.578562 1.577805 0.000000 16 C 4.335201 3.965240 3.579033 2.584099 1.400073 17 C 4.871510 5.001217 4.734936 3.857641 2.404179 18 C 5.368634 5.822285 5.147969 4.391086 2.813322 19 C 5.267243 5.691798 4.486620 3.868508 2.420152 20 C 4.728132 4.782668 3.221319 2.598116 1.399348 21 C 5.725543 4.661848 2.495132 1.481500 2.448209 22 C 6.879502 5.531262 3.563066 2.582150 3.654574 23 C 8.869956 7.188270 5.629255 4.765244 5.913490 24 C 9.067486 7.612930 5.670786 4.816340 5.815968 25 C 10.429257 9.037869 6.988783 6.187238 7.091370 26 C 11.531269 9.999697 8.106000 7.324429 8.307664 27 C 12.797758 11.323254 9.342507 8.586110 9.504861 28 C 13.069830 11.770751 9.605946 8.870960 9.654065 29 C 12.116496 10.974241 8.691398 7.965959 8.637038 30 C 10.774851 9.605416 7.350772 6.590971 7.304714 31 C 14.443728 13.179329 10.979603 10.267655 11.009677 32 H 1.080723 3.148161 4.481904 5.335687 5.021592 33 H 3.163506 1.078577 2.858319 3.387641 4.209718 34 H 4.395511 3.664914 3.787792 2.806098 2.176821 35 H 6.158357 6.780761 6.220466 5.474159 3.896739 36 H 6.005830 5.271427 2.897014 2.192416 2.673349 37 H 9.691189 7.902235 6.538886 5.711171 6.878734 38 H 11.498845 9.830175 8.147611 7.370619 8.448499 39 H 13.656750 12.099634 10.217534 9.470477 10.435852 40 H 12.509126 11.516920 9.144740 8.457387 9.002387 41 H 10.084168 9.076991 6.727499 5.984945 6.568698 42 H 3.768205 3.345642 1.086199 2.181635 2.834485 43 H 4.124209 2.779924 1.090469 2.157764 3.508896 16 17 18 19 20 16 C 0.000000 17 C 1.389973 0.000000 18 C 2.442099 1.401977 0.000000 19 C 2.788155 2.385314 1.381874 0.000000 20 C 2.402535 2.736453 2.388929 1.367973 0.000000 21 C 3.604812 4.729253 5.007742 4.250857 2.963851 22 C 4.595253 5.754250 6.132381 5.466512 4.257089 23 C 6.593208 7.779223 8.318562 7.795572 6.649349 24 C 6.685096 7.761195 8.067106 7.374632 6.268096 25 C 7.996884 8.984656 9.162628 8.401377 7.372749 26 C 9.130288 10.157492 10.426034 9.729937 8.691974 27 C 10.359630 11.324743 11.498600 10.754813 9.773479 28 C 10.592026 11.454019 11.456254 10.619648 9.721385 29 C 9.640269 10.435454 10.325825 9.422642 8.568039 30 C 8.309861 9.161164 9.123666 8.242121 7.318330 31 C 11.955097 12.769887 12.708289 11.850216 11.004909 32 H 4.993654 5.273432 5.638546 5.619326 5.304678 33 H 4.301528 5.476132 6.427273 6.331559 5.335988 34 H 1.081441 2.133400 3.407464 3.868539 3.400747 35 H 3.408042 2.149079 1.087720 2.176717 3.390953 36 H 3.983205 4.888068 4.855922 3.862325 2.631464 37 H 7.459527 8.654719 9.269340 8.812619 7.680936 38 H 9.176902 10.274099 10.682053 10.075285 8.994554 39 H 11.242595 12.233905 12.467027 11.763588 10.770435 40 H 10.046408 10.743082 10.493819 9.529157 8.767628 41 H 7.637072 8.417778 8.270266 7.320485 6.437689 42 H 4.032565 4.996338 5.113172 4.213810 2.974521 43 H 4.456596 5.700961 6.187960 5.523455 4.216439 21 22 23 24 25 21 C 0.000000 22 C 1.384989 0.000000 23 C 3.811555 2.441988 0.000000 24 C 3.543092 2.235896 1.402609 0.000000 25 C 4.823341 3.620412 2.557470 1.476360 0.000000 26 C 6.043864 4.747700 3.020535 2.513365 1.405820 27 C 7.245039 6.007674 4.407399 3.785476 2.427329 28 C 7.441568 6.354463 5.225276 4.277352 2.801126 29 C 6.496790 5.571019 4.981307 3.770664 2.428388 30 C 5.128569 4.184853 3.805944 2.491007 1.406646 31 C 8.824085 7.770982 6.631533 5.709440 4.233226 32 H 6.660200 7.866247 9.914275 10.067708 11.410084 33 H 4.658601 5.280802 6.625575 7.223568 8.669931 34 H 3.947746 4.733674 6.454819 6.772472 8.152408 35 H 6.042072 7.126831 9.264945 8.980190 10.015426 36 H 1.084045 2.087860 4.472546 3.877810 4.936466 37 H 4.856179 3.502764 1.079411 2.236477 2.943875 38 H 6.225418 4.861456 2.712961 2.749162 2.169783 39 H 8.177020 6.893390 5.057107 4.658260 3.408786 40 H 6.976338 6.210805 5.925737 4.637250 3.410420 41 H 4.504485 3.801100 4.085840 2.684998 2.153617 42 H 2.697544 3.885109 6.095590 5.895872 7.086363 43 H 2.755062 3.459825 5.189024 5.353663 6.665816 26 27 28 29 30 26 C 0.000000 27 C 1.387721 0.000000 28 C 2.415538 1.405749 0.000000 29 C 2.799672 2.436922 1.405852 0.000000 30 C 2.424572 2.797901 2.414130 1.386961 0.000000 31 C 3.723682 2.456099 1.432100 2.457333 3.723245 32 H 12.543129 13.793511 14.017805 13.021340 11.693801 33 H 9.518427 10.870329 11.433765 10.747149 9.378882 34 H 9.175390 10.461177 10.831761 9.989002 8.636383 35 H 11.276714 12.304204 12.207628 11.058724 9.910477 36 H 6.266935 7.342152 7.333082 6.240162 4.938251 37 H 2.884790 4.219542 5.272648 5.314638 4.325510 38 H 1.082543 2.128797 3.388762 3.882090 3.413833 39 H 2.146920 1.082820 2.162465 3.418081 3.880713 40 H 3.882749 3.418275 2.162717 1.083084 2.147239 41 H 3.403000 3.879958 3.397273 2.143509 1.082093 42 H 8.289141 9.439209 9.551438 8.534868 7.248897 43 H 7.673110 8.923243 9.285018 8.479387 7.155491 31 32 33 34 35 31 C 0.000000 32 H 15.377881 0.000000 33 H 12.853196 4.178492 0.000000 34 H 12.222878 5.123346 3.791720 0.000000 35 H 13.416821 6.284835 7.409524 4.275383 0.000000 36 H 8.653389 6.847812 5.438028 4.560527 5.837881 37 H 6.605934 10.750587 7.235152 7.217000 10.202078 38 H 4.582898 12.539747 9.245991 9.094622 11.561872 39 H 2.679813 14.671200 11.581297 11.278102 13.275124 40 H 2.681782 13.364493 11.376527 10.493034 11.167794 41 H 4.597886 10.957974 8.961514 8.072283 9.041662 42 H 10.875434 4.612050 3.840647 4.479655 6.148109 43 H 10.660312 5.149947 2.777437 4.493577 7.268224 36 37 38 39 40 36 H 0.000000 37 H 5.548921 0.000000 38 H 6.620272 2.212294 0.000000 39 H 8.340336 4.657698 2.448903 0.000000 40 H 6.563099 6.338510 4.965137 4.313291 0.000000 41 H 4.135769 4.813939 4.308436 4.962776 2.473492 42 H 2.673626 7.067487 8.460995 10.367439 8.872759 43 H 3.298969 6.017625 7.634632 9.740208 9.011850 41 42 43 41 H 0.000000 42 H 6.520129 0.000000 43 H 6.655071 1.777758 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3132674 0.0579199 0.0545471 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2788.3612856599 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.05D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-84474.chk" B after Tr= 0.004391 0.008082 -0.004323 Rot= 1.000000 -0.000366 0.000212 -0.000307 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 38127675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2720. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2867 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2720. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2550 1393. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1754.73761347 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000948343 -0.000452608 -0.002074680 2 9 0.000091827 0.001264310 0.001584603 3 9 0.002425758 0.002569128 -0.002359997 4 8 0.005457255 0.001358410 0.000579964 5 1 -0.005773624 0.000167197 -0.000558537 6 7 0.000038668 -0.002431384 0.000790751 7 7 -0.000324510 0.003840048 0.001423879 8 7 0.001051876 0.002789027 -0.001142977 9 7 -0.000398894 -0.001237539 0.001280240 10 7 0.000197013 -0.000271864 -0.000750346 11 6 -0.001688636 -0.003589843 0.006184900 12 6 0.001642457 0.000495948 -0.005315088 13 6 -0.001020138 -0.000505073 -0.003369350 14 6 -0.001032149 0.002593654 -0.000004743 15 6 0.000132474 0.000662606 0.000544724 16 6 -0.000346839 0.000166390 0.000656763 17 6 -0.000135721 0.000486276 -0.002172920 18 6 0.000832285 -0.000939571 -0.000451345 19 6 -0.001027480 -0.002255374 -0.000353022 20 6 -0.000300829 -0.000799021 0.000335598 21 6 -0.000454498 -0.002081833 0.002987299 22 6 0.000923814 0.000740050 -0.001454515 23 6 -0.001124419 0.000849243 0.001386278 24 6 0.000173913 -0.000058337 0.000513682 25 6 0.000226458 -0.000383157 -0.000574757 26 6 -0.000161151 0.001996668 -0.000308146 27 6 0.000090916 0.001572778 -0.001024936 28 6 -0.000256626 0.000269690 0.000974626 29 6 0.000097432 -0.002213858 0.000394716 30 6 0.000233997 -0.001299907 -0.000365489 31 6 -0.000419748 0.000505285 0.001680688 32 1 -0.000019536 0.000038105 -0.000123379 33 1 -0.000061894 -0.001055442 -0.000340909 34 1 0.000418120 -0.000836351 -0.000045032 35 1 -0.000401541 0.000180452 -0.000257003 36 1 -0.000733809 -0.001684995 0.000437014 37 1 -0.000276141 -0.000374241 0.000772471 38 1 0.000252405 -0.001083099 -0.000461521 39 1 -0.000219404 -0.000101320 0.001029379 40 1 -0.000200981 0.000643223 0.000578358 41 1 0.000272741 0.000053002 -0.001089954 42 1 -0.000027997 0.001340299 -0.000384031 43 1 0.000898813 -0.000926972 0.000846745 ------------------------------------------------------------------- Cartesian Forces: Max 0.006184900 RMS 0.001545232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007162885 RMS 0.001521224 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= 9.56D-04 DEPred=-3.72D-04 R=-2.57D+00 Trust test=-2.57D+00 RLast= 3.00D-01 DXMaxT set to 1.85D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00898 0.01026 0.01077 0.01079 Eigenvalues --- 0.01360 0.01413 0.01461 0.01496 0.01603 Eigenvalues --- 0.01649 0.01651 0.01733 0.01760 0.01869 Eigenvalues --- 0.01963 0.02020 0.02021 0.02068 0.02085 Eigenvalues --- 0.02093 0.02129 0.02129 0.02137 0.02140 Eigenvalues --- 0.02156 0.02162 0.02165 0.02175 0.02226 Eigenvalues --- 0.02245 0.02257 0.02386 0.02406 0.02449 Eigenvalues --- 0.02488 0.03294 0.04293 0.05489 0.06732 Eigenvalues --- 0.06805 0.07457 0.09417 0.12760 0.14176 Eigenvalues --- 0.15983 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16069 Eigenvalues --- 0.16642 0.17657 0.19784 0.22002 0.22071 Eigenvalues --- 0.22188 0.22972 0.23472 0.23590 0.23645 Eigenvalues --- 0.23762 0.24098 0.24697 0.24973 0.24982 Eigenvalues --- 0.24990 0.24991 0.24998 0.24999 0.25000 Eigenvalues --- 0.25448 0.26030 0.26317 0.27214 0.30552 Eigenvalues --- 0.33284 0.34349 0.34581 0.34996 0.35005 Eigenvalues --- 0.35098 0.35349 0.35384 0.35403 0.35541 Eigenvalues --- 0.35615 0.35798 0.35856 0.35920 0.36105 Eigenvalues --- 0.38579 0.40550 0.41111 0.41273 0.41903 Eigenvalues --- 0.42466 0.43160 0.43852 0.44777 0.44863 Eigenvalues --- 0.45563 0.45711 0.46078 0.46299 0.47312 Eigenvalues --- 0.47702 0.48116 0.50106 0.50358 0.51064 Eigenvalues --- 0.52437 0.52970 0.53616 0.54692 0.55286 Eigenvalues --- 0.58455 0.61817 1.25598 RFO step: Lambda=-1.62245725D-04 EMin= 2.30141783D-03 Quartic linear search produced a step of -0.76771. Iteration 1 RMS(Cart)= 0.05703817 RMS(Int)= 0.00150716 Iteration 2 RMS(Cart)= 0.00238910 RMS(Int)= 0.00001244 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00001227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38285 0.00062 0.00642 -0.00231 0.00411 3.38696 R2 3.21060 0.00260 0.01140 -0.00201 0.00939 3.22000 R3 2.56109 -0.00179 -0.00649 0.00155 -0.00494 2.55615 R4 2.60199 0.00111 -0.00832 0.00381 -0.00451 2.59749 R5 1.82051 0.00562 0.00843 0.00022 0.00865 1.82916 R6 2.68407 -0.00147 0.00436 -0.00350 0.00086 2.68492 R7 2.58107 -0.00046 -0.00065 -0.00024 -0.00089 2.58018 R8 2.50595 -0.00474 -0.00558 -0.00092 -0.00650 2.49945 R9 2.57888 -0.00270 -0.00016 -0.00209 -0.00225 2.57663 R10 2.50211 -0.00009 -0.00090 0.00028 -0.00062 2.50149 R11 2.55236 0.00318 0.00507 0.00034 0.00540 2.55776 R12 2.74103 -0.00123 -0.00392 0.00054 -0.00338 2.73765 R13 2.53877 0.00102 -0.00233 0.00167 -0.00065 2.53812 R14 2.54667 0.00008 0.00277 -0.00109 0.00169 2.54836 R15 2.19957 -0.00082 -0.00054 -0.00003 -0.00057 2.19901 R16 2.04227 0.00012 0.00089 -0.00032 0.00057 2.04284 R17 2.03822 0.00072 0.00184 -0.00004 0.00180 2.04001 R18 2.94368 0.00074 -0.00067 0.00194 0.00127 2.94495 R19 2.05262 0.00124 0.00221 -0.00041 0.00181 2.05443 R20 2.06069 0.00153 0.00353 0.00026 0.00380 2.06449 R21 2.98162 0.00095 -0.00043 0.00091 0.00048 2.98209 R22 2.79963 0.00216 0.00138 0.00050 0.00188 2.80151 R23 2.64575 0.00100 0.00140 0.00063 0.00204 2.64779 R24 2.64439 0.00116 -0.00018 0.00044 0.00026 2.64465 R25 2.62667 0.00040 0.00115 -0.00032 0.00083 2.62750 R26 2.04363 0.00085 0.00160 0.00007 0.00167 2.04530 R27 2.64935 -0.00243 0.00029 -0.00233 -0.00203 2.64732 R28 2.61136 -0.00092 -0.00771 0.00251 -0.00521 2.60616 R29 2.05549 0.00050 0.00062 0.00026 0.00089 2.05638 R30 2.58509 0.00036 -0.00296 0.00143 -0.00154 2.58356 R31 2.61725 0.00076 0.00314 -0.00068 0.00246 2.61971 R32 2.04855 -0.00163 -0.00023 -0.00053 -0.00076 2.04779 R33 2.65055 -0.00055 -0.00544 0.00181 -0.00364 2.64691 R34 2.03979 0.00078 0.00153 0.00019 0.00173 2.04152 R35 2.78992 -0.00005 -0.00004 -0.00004 -0.00008 2.78984 R36 2.65661 -0.00046 -0.00077 -0.00007 -0.00084 2.65577 R37 2.65818 -0.00121 -0.00098 -0.00070 -0.00169 2.65649 R38 2.62241 0.00133 0.00086 0.00079 0.00165 2.62407 R39 2.04571 0.00115 0.00278 0.00008 0.00286 2.04857 R40 2.65648 -0.00084 -0.00060 -0.00053 -0.00113 2.65535 R41 2.04623 0.00087 0.00206 0.00009 0.00214 2.04838 R42 2.65668 -0.00044 -0.00058 -0.00016 -0.00074 2.65594 R43 2.70628 0.00098 0.00098 0.00056 0.00154 2.70782 R44 2.62098 0.00159 0.00146 0.00076 0.00222 2.62320 R45 2.04673 0.00074 0.00193 -0.00002 0.00192 2.04865 R46 2.04486 0.00090 0.00169 0.00029 0.00198 2.04684 A1 1.54979 0.00034 -0.00110 0.00108 -0.00006 1.54973 A2 1.91642 -0.00244 -0.01244 0.00007 -0.01237 1.90405 A3 1.79547 -0.00278 -0.00331 -0.00460 -0.00791 1.78757 A4 1.79289 -0.00407 -0.00453 -0.00525 -0.00978 1.78312 A5 1.90936 0.00131 -0.00014 0.00270 0.00256 1.91192 A6 2.11596 -0.00206 -0.00491 -0.00125 -0.00616 2.10980 A7 2.25756 0.00075 0.00499 -0.00140 0.00360 2.26116 A8 1.96126 0.00139 0.00322 0.00064 0.00384 1.96510 A9 2.00164 0.00466 0.00616 0.00608 0.01224 2.01389 A10 2.15543 -0.00234 -0.00365 -0.00281 -0.00646 2.14897 A11 2.12609 -0.00231 -0.00251 -0.00328 -0.00580 2.12029 A12 1.92540 0.00088 0.00180 0.00107 0.00287 1.92827 A13 2.21922 -0.00129 -0.00357 -0.00158 -0.00515 2.21407 A14 2.13857 0.00041 0.00177 0.00051 0.00228 2.14085 A15 1.96500 0.00231 0.00592 0.00081 0.00674 1.97174 A16 1.88062 -0.00097 -0.00425 -0.00084 -0.00510 1.87553 A17 1.90595 -0.00068 0.00151 -0.00178 -0.00028 1.90567 A18 1.91854 -0.00082 -0.00206 0.00019 -0.00187 1.91667 A19 1.88201 -0.00035 -0.00189 0.00095 -0.00093 1.88108 A20 1.91145 0.00049 0.00077 0.00066 0.00143 1.91288 A21 1.83176 0.00246 -0.00066 -0.00071 -0.00134 1.83041 A22 1.95543 -0.00218 -0.00764 -0.00197 -0.00959 1.94584 A23 1.96668 -0.00361 -0.00840 -0.00620 -0.01458 1.95210 A24 1.93109 -0.00234 -0.00097 0.00376 0.00274 1.93384 A25 1.92580 0.00039 0.01025 0.00124 0.01143 1.93723 A26 1.85468 0.00505 0.00738 0.00396 0.01128 1.86596 A27 2.09933 -0.00599 -0.00178 -0.00357 -0.00534 2.09399 A28 2.11933 0.00716 -0.00134 0.00615 0.00482 2.12415 A29 2.06360 -0.00120 0.00268 -0.00251 0.00019 2.06380 A30 2.07721 0.00140 0.00489 0.00007 0.00501 2.08222 A31 2.13091 -0.00096 -0.00137 0.00057 -0.00080 2.13012 A32 2.07403 -0.00043 -0.00410 -0.00050 -0.00460 2.06943 A33 2.06266 0.00076 0.00351 -0.00023 0.00326 2.06593 A34 2.09003 -0.00049 -0.00030 -0.00073 -0.00106 2.08897 A35 2.12959 -0.00030 -0.00364 0.00077 -0.00286 2.12673 A36 2.05819 -0.00068 -0.00992 0.00281 -0.00711 2.05108 A37 2.07366 0.00029 0.00519 -0.00180 0.00338 2.07704 A38 2.14997 0.00038 0.00430 -0.00106 0.00324 2.15321 A39 2.10533 0.00253 0.02293 -0.00601 0.01690 2.12223 A40 2.05635 0.00383 0.00826 0.00018 0.00842 2.06477 A41 2.09753 -0.00211 0.00866 -0.00536 0.00329 2.10082 A42 2.12893 -0.00179 -0.01744 0.00503 -0.01243 2.11650 A43 2.24270 -0.00274 -0.00124 -0.00344 -0.00469 2.23801 A44 2.03452 0.00219 0.00291 0.00131 0.00422 2.03874 A45 2.00595 0.00055 -0.00166 0.00215 0.00048 2.00643 A46 1.96321 -0.00121 -0.00207 -0.00065 -0.00274 1.96047 A47 2.19293 -0.00034 -0.00060 -0.00106 -0.00165 2.19128 A48 2.12559 0.00156 0.00300 0.00180 0.00481 2.13040 A49 1.95116 -0.00031 -0.00113 0.00004 -0.00113 1.95003 A50 2.09575 0.00061 0.00273 0.00013 0.00286 2.09861 A51 2.23619 -0.00030 -0.00160 -0.00005 -0.00166 2.23454 A52 1.99926 -0.00020 0.00108 -0.00097 0.00009 1.99935 A53 2.09685 -0.00058 -0.00386 0.00087 -0.00298 2.09387 A54 2.18704 0.00078 0.00278 0.00007 0.00285 2.18989 A55 2.11836 0.00154 0.00405 0.00077 0.00482 2.12318 A56 2.08610 -0.00068 -0.00106 -0.00060 -0.00165 2.08445 A57 2.07872 -0.00086 -0.00299 -0.00018 -0.00317 2.07555 A58 2.10596 0.00055 0.00191 0.00009 0.00200 2.10796 A59 2.10882 -0.00062 -0.00294 -0.00004 -0.00298 2.10584 A60 2.06839 0.00007 0.00103 -0.00004 0.00098 2.06938 A61 2.08912 0.00065 0.00226 0.00010 0.00236 2.09148 A62 2.09760 0.00028 0.00156 0.00031 0.00187 2.09947 A63 2.09646 -0.00093 -0.00382 -0.00041 -0.00423 2.09223 A64 2.09725 -0.00150 -0.00513 -0.00027 -0.00539 2.09185 A65 2.09216 0.00061 0.00201 0.00020 0.00221 2.09437 A66 2.09377 0.00088 0.00312 0.00006 0.00318 2.09696 A67 2.08792 0.00104 0.00374 0.00019 0.00393 2.09185 A68 2.09637 -0.00102 -0.00424 -0.00033 -0.00457 2.09180 A69 2.09890 -0.00002 0.00050 0.00014 0.00064 2.09954 A70 2.10740 0.00012 0.00020 0.00007 0.00028 2.10768 A71 2.08168 -0.00075 -0.00374 -0.00016 -0.00390 2.07778 A72 2.09410 0.00063 0.00353 0.00009 0.00362 2.09772 A73 3.14056 0.00003 0.00082 -0.00310 -0.00228 3.13828 A74 3.14150 -0.00000 0.00011 -0.00059 -0.00049 3.14102 D1 -0.01201 0.00028 0.00146 0.01165 0.01310 0.00110 D2 3.07221 0.00062 0.00878 0.01352 0.02228 3.09448 D3 0.00724 -0.00033 -0.00238 -0.01295 -0.01535 -0.00810 D4 3.13639 -0.00010 -0.00187 -0.00320 -0.00507 3.13133 D5 -2.93201 0.00114 0.00493 -0.00203 0.00291 -2.92910 D6 -0.83557 -0.00135 -0.00075 0.00099 0.00022 -0.83535 D7 1.25500 0.00108 -0.00246 0.00033 -0.00212 1.25288 D8 0.00137 0.00010 0.00022 0.00283 0.00306 0.00443 D9 3.13637 0.00005 0.00034 0.00061 0.00095 3.13732 D10 -0.00343 -0.00004 -0.00058 -0.00112 -0.00168 -0.00511 D11 3.13972 -0.00013 -0.00336 -0.00078 -0.00414 3.13558 D12 -0.00328 0.00008 -0.00056 0.00237 0.00180 -0.00149 D13 -3.12092 0.00003 0.00170 0.00019 0.00190 -3.11902 D14 0.00118 -0.00011 0.00021 -0.00326 -0.00305 -0.00187 D15 -3.13394 -0.00005 0.00010 -0.00108 -0.00098 -3.13492 D16 0.00442 -0.00001 0.00076 -0.00077 -0.00001 0.00441 D17 -3.13864 0.00007 0.00341 -0.00109 0.00232 -3.13632 D18 3.11952 -0.00001 -0.00194 0.00164 -0.00030 3.11923 D19 -0.02354 0.00007 0.00070 0.00132 0.00203 -0.02151 D20 1.80308 -0.00028 -0.00347 0.00133 -0.00213 1.80095 D21 -0.31539 -0.00005 -0.00169 0.00116 -0.00053 -0.31592 D22 -2.39023 0.00030 -0.00101 0.00184 0.00083 -2.38940 D23 -1.30928 -0.00034 -0.00058 -0.00138 -0.00195 -1.31124 D24 2.85543 -0.00010 0.00121 -0.00156 -0.00035 2.85508 D25 0.78058 0.00025 0.00189 -0.00087 0.00101 0.78159 D26 0.01355 -0.00013 -0.00005 -0.00695 -0.00702 0.00654 D27 -3.07319 -0.00038 -0.00694 -0.00863 -0.01559 -3.08878 D28 -0.00813 -0.00014 -0.00185 -0.00314 -0.00499 -0.01312 D29 3.14032 -0.00003 -0.00132 0.00161 0.00028 3.14060 D30 1.11891 0.00031 0.00284 0.00494 0.00778 1.12669 D31 -0.99362 0.00270 0.01287 0.00570 0.01858 -0.97505 D32 -3.04114 -0.00232 -0.00207 -0.00224 -0.00431 -3.04546 D33 -3.06754 0.00005 -0.00008 0.00454 0.00446 -3.06308 D34 1.10311 0.00244 0.00995 0.00530 0.01526 1.11837 D35 -0.94441 -0.00258 -0.00499 -0.00263 -0.00763 -0.95204 D36 -0.98477 -0.00004 -0.00145 0.00601 0.00457 -0.98020 D37 -3.09730 0.00235 0.00859 0.00678 0.01537 -3.08194 D38 1.13836 -0.00267 -0.00635 -0.00116 -0.00753 1.13084 D39 -0.12024 0.00102 0.08168 -0.01705 0.06462 -0.05562 D40 3.06823 0.00184 0.09158 -0.01905 0.07255 3.14078 D41 1.91726 0.00121 0.07551 -0.01676 0.05873 1.97599 D42 -1.17745 0.00204 0.08541 -0.01875 0.06665 -1.11080 D43 -2.27517 0.00343 0.09185 -0.01081 0.08104 -2.19412 D44 0.91331 0.00425 0.10175 -0.01281 0.08896 1.00227 D45 0.12779 0.00085 0.00484 -0.00769 -0.00284 0.12495 D46 -3.02080 0.00106 0.01250 -0.00513 0.00738 -3.01342 D47 -1.91333 -0.00022 0.00430 -0.00371 0.00060 -1.91272 D48 1.22127 -0.00001 0.01195 -0.00115 0.01082 1.23209 D49 2.27566 -0.00064 -0.00484 -0.01126 -0.01612 2.25954 D50 -0.87293 -0.00043 0.00282 -0.00870 -0.00590 -0.87883 D51 -3.11478 0.00002 0.00524 0.00018 0.00542 -3.10936 D52 -0.02255 0.00026 -0.00693 0.00364 -0.00329 -0.02584 D53 -0.01860 -0.00055 -0.00448 0.00235 -0.00210 -0.02070 D54 3.07364 -0.00031 -0.01665 0.00581 -0.01081 3.06282 D55 0.04517 0.00211 0.01121 0.00532 0.01655 0.06172 D56 -3.12554 -0.00054 -0.00363 -0.00079 -0.00441 -3.12995 D57 -3.05047 0.00304 0.02106 0.00340 0.02448 -3.02598 D58 0.06201 0.00040 0.00622 -0.00271 0.00352 0.06553 D59 3.13362 0.00072 0.00846 0.00456 0.01303 -3.13654 D60 -0.05374 0.00016 -0.00099 -0.00038 -0.00136 -0.05510 D61 0.03977 0.00050 0.02014 0.00118 0.02133 0.06110 D62 3.13559 -0.00006 0.01069 -0.00376 0.00695 -3.14065 D63 -3.10507 -0.00030 -0.00611 -0.00599 -0.01209 -3.11716 D64 0.09094 -0.00034 0.00146 -0.00486 -0.00339 0.08755 D65 0.08299 0.00023 0.00337 -0.00099 0.00238 0.08537 D66 -3.00418 0.00020 0.01093 0.00015 0.01107 -2.99311 D67 -0.03927 -0.00035 -0.00142 0.00061 -0.00081 -0.04008 D68 3.04535 -0.00032 -0.00934 -0.00059 -0.00993 3.03542 D69 3.07921 -0.00263 -0.01869 -0.00496 -0.02360 3.05561 D70 -0.03259 -0.00002 -0.00347 0.00120 -0.00228 -0.03488 D71 0.06808 -0.00010 -0.00200 0.00032 -0.00167 0.06640 D72 -3.13590 0.00018 0.00582 0.00226 0.00808 -3.12781 D73 -3.06662 -0.00031 -0.00954 -0.00220 -0.01174 -3.07836 D74 0.01260 -0.00003 -0.00173 -0.00026 -0.00199 0.01061 D75 -0.00130 0.00035 0.00295 0.01228 0.01522 0.01393 D76 3.13303 0.00023 0.00235 0.00724 0.00958 -3.14057 D77 -3.12920 0.00008 0.00235 0.00155 0.00391 -3.12530 D78 0.00513 -0.00003 0.00175 -0.00348 -0.00173 0.00339 D79 -3.07953 -0.00006 0.00121 -0.00362 -0.00241 -3.08194 D80 0.06196 -0.00006 0.00099 -0.00345 -0.00247 0.05949 D81 0.06970 0.00007 0.00182 0.00168 0.00350 0.07320 D82 -3.07200 0.00006 0.00159 0.00185 0.00344 -3.06856 D83 -3.13954 0.00000 0.00026 0.00004 0.00030 -3.13924 D84 0.00672 0.00002 0.00110 -0.00008 0.00102 0.00774 D85 0.00216 0.00001 0.00048 -0.00013 0.00035 0.00251 D86 -3.13477 0.00002 0.00132 -0.00024 0.00108 -3.13369 D87 3.14010 -0.00001 -0.00043 -0.00021 -0.00063 3.13947 D88 -0.00049 -0.00001 -0.00068 -0.00004 -0.00072 -0.00121 D89 -0.00159 -0.00002 -0.00065 -0.00004 -0.00069 -0.00228 D90 3.14100 -0.00002 -0.00090 0.00013 -0.00077 3.14023 D91 -0.00112 0.00001 -0.00000 0.00015 0.00015 -0.00097 D92 -3.14091 0.00001 0.00021 0.00005 0.00026 -3.14065 D93 3.13591 -0.00001 -0.00084 0.00026 -0.00057 3.13534 D94 -0.00388 -0.00001 -0.00063 0.00017 -0.00046 -0.00434 D95 -0.00050 -0.00001 -0.00033 -0.00000 -0.00033 -0.00083 D96 3.14156 0.00000 0.00001 0.00002 0.00003 -3.14159 D97 3.13929 -0.00001 -0.00053 0.00010 -0.00043 3.13886 D98 -0.00183 0.00000 -0.00019 0.00012 -0.00007 -0.00190 D99 0.00106 -0.00000 0.00016 -0.00017 -0.00000 0.00106 D100 -3.14124 0.00001 0.00022 0.00000 0.00022 -3.14102 D101 -3.14101 -0.00001 -0.00017 -0.00019 -0.00037 -3.14137 D102 -0.00012 -0.00001 -0.00012 -0.00002 -0.00015 -0.00027 D103 0.00000 0.00002 0.00033 0.00019 0.00052 0.00052 D104 3.14059 0.00001 0.00058 0.00002 0.00060 3.14118 D105 -3.14088 0.00001 0.00028 0.00002 0.00030 -3.14058 D106 -0.00030 0.00001 0.00053 -0.00015 0.00038 0.00008 Item Value Threshold Converged? Maximum Force 0.007163 0.000002 NO RMS Force 0.001521 0.000001 NO Maximum Displacement 0.344504 0.000006 NO RMS Displacement 0.057392 0.000004 NO Predicted change in Energy=-2.452840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174552 5.332649 7.727092 2 9 0 -0.327211 7.427501 1.368676 3 9 0 2.898401 10.201581 4.801590 4 8 0 2.678916 5.931746 5.020685 5 1 0 1.728938 5.746826 5.004059 6 7 0 5.232196 6.051356 1.645011 7 7 0 4.972928 8.132615 2.521035 8 7 0 4.759699 7.179273 3.472242 9 7 0 1.866328 7.716487 8.760336 10 7 0 -0.058866 9.158737 15.999209 11 6 0 5.249455 7.402878 1.451793 12 6 0 4.916621 5.951070 2.925543 13 6 0 4.392441 7.547117 4.824481 14 6 0 2.877569 7.334909 5.122390 15 6 0 1.986710 8.121614 4.084253 16 6 0 1.189770 7.418519 3.171142 17 6 0 0.440059 8.124990 2.237287 18 6 0 0.406599 9.525416 2.222831 19 6 0 1.228674 10.191595 3.107348 20 6 0 2.014314 9.518351 4.001015 21 6 0 2.524259 7.845983 6.468407 22 6 0 2.181310 7.120334 7.598724 23 6 0 1.738348 5.488032 9.366917 24 6 0 1.627719 6.831031 9.749062 25 6 0 1.267759 7.311064 11.097954 26 6 0 1.080968 6.423158 12.171177 27 6 0 0.739843 6.894326 13.432062 28 6 0 0.579490 8.274294 13.642839 29 6 0 0.766055 9.171180 12.576954 30 6 0 1.106689 8.689742 11.320327 31 6 0 0.227522 8.764386 14.942523 32 1 0 5.479330 7.860683 0.499856 33 1 0 4.791293 5.040802 3.492186 34 1 0 1.177854 6.336926 3.133125 35 1 0 -0.299940 10.029602 1.566511 36 1 0 2.527779 8.921697 6.599234 37 1 0 1.581245 4.608244 9.973873 38 1 0 1.205203 5.355143 12.033006 39 1 0 0.598534 6.202492 14.254471 40 1 0 0.642847 10.235878 12.739756 41 1 0 1.251410 9.376022 10.494939 42 1 0 4.651438 8.594314 4.959412 43 1 0 4.959955 6.935435 5.529664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.146795 0.000000 3 F 5.726169 5.466717 0.000000 4 O 2.817435 4.960974 4.281083 0.000000 5 H 2.790166 4.502047 4.610149 0.967951 0.000000 6 N 6.845250 5.733860 5.712701 4.234233 4.862999 7 N 6.540164 5.469606 3.712844 4.044078 4.730841 8 N 5.310062 5.510287 3.790243 2.878134 3.685631 9 N 2.616348 7.715683 4.786704 4.222628 4.243590 10 N 9.383764 14.735050 11.628398 11.765922 11.650352 11 C 7.288364 5.577340 4.957956 4.637768 5.268314 12 C 5.563835 5.665815 5.065532 3.065505 3.810940 13 C 4.271774 5.850813 3.046122 2.363067 3.219867 14 C 3.359725 4.936553 2.884641 1.420801 1.963508 15 C 4.591719 3.634609 2.381599 2.480238 2.559708 16 C 5.106597 2.355886 3.650098 2.801582 2.538669 17 C 6.398718 1.352657 4.114769 4.191671 3.869354 18 C 7.141557 2.381031 3.649146 5.089782 4.874582 19 C 6.770973 3.617178 2.378769 4.889824 4.858368 20 C 5.606195 4.096779 1.374530 3.787500 3.913046 21 C 2.832566 5.857753 2.909828 2.405020 2.680170 22 C 1.792300 6.723135 4.222826 2.882124 2.970430 23 C 1.703950 8.485278 6.663744 4.468924 4.370538 24 C 2.575371 8.626030 6.119862 4.926588 4.868347 25 C 4.012370 9.859835 7.117463 6.389607 6.308335 26 C 4.704787 10.940096 8.478818 7.343327 7.228061 27 C 6.086370 12.122218 9.491173 8.685495 8.563078 28 C 6.796583 12.336703 9.341277 9.178052 9.074020 29 C 6.343448 11.395664 8.128033 8.440981 8.366725 30 C 5.032071 10.133345 6.927469 7.054355 6.995941 31 C 8.223757 13.650799 10.584783 10.605472 10.494426 32 H 8.339392 5.887140 5.535875 5.656944 6.230704 33 H 4.986676 6.033632 5.650772 2.755400 3.487441 34 H 4.806924 2.562782 4.547484 2.445454 2.037721 35 H 8.132480 2.609754 4.552438 6.131666 5.854507 36 H 3.778637 6.143479 2.237630 3.384445 3.641776 37 H 2.434091 9.254180 7.731289 5.243149 5.100710 38 H 4.413732 10.971367 8.868385 7.188667 7.059307 39 H 6.771051 12.976956 10.518511 9.469113 9.330358 40 H 7.177365 11.752849 8.252465 9.069464 9.009561 41 H 4.986184 9.464537 5.984008 6.623312 6.599156 42 H 4.943023 6.248343 2.383559 3.314192 4.080586 43 H 3.893082 6.746116 3.930370 2.543539 3.482603 6 7 8 9 10 6 N 0.000000 7 N 2.272945 0.000000 8 N 2.198687 1.363496 0.000000 9 N 8.045469 6.982334 6.051787 0.000000 10 N 15.610707 14.423351 13.566936 7.628089 0.000000 11 C 1.365373 1.323730 2.090950 8.059695 15.584884 12 C 1.322651 2.219445 1.353509 6.816582 14.351493 13 C 3.612689 2.446556 1.448702 4.679838 12.136144 14 C 4.391349 3.434226 2.507912 3.795110 11.412896 15 C 4.557308 3.370648 2.991995 4.695143 12.133680 16 C 4.532044 3.904466 3.590583 5.637872 13.005643 17 C 5.255029 4.541748 4.591164 6.689640 13.809709 18 C 5.974057 4.783323 5.100480 6.938443 13.789115 19 C 5.942070 4.313072 4.655681 6.203953 12.997101 20 C 5.284465 3.586641 3.645274 5.091144 12.181300 21 C 5.815390 4.654018 3.797196 2.388007 9.961528 22 C 6.774756 5.882241 4.866150 1.343113 8.929816 23 C 8.494242 8.020126 6.836377 2.313079 7.790465 24 C 8.903695 8.070248 7.023463 1.348535 6.879472 25 C 10.327718 9.379060 8.388236 2.446858 5.403344 26 C 11.321268 10.544896 9.475032 3.731398 4.841120 27 C 12.642247 11.768724 10.744229 4.875443 3.515073 28 C 13.058981 11.958966 11.050532 5.079954 2.596579 29 C 12.214217 10.949790 10.139658 4.230048 3.520295 30 C 10.844014 9.627343 8.787402 2.842153 4.844627 31 C 14.464824 13.312076 12.434651 6.480989 1.163665 32 H 2.155486 2.101323 3.133252 9.017212 16.510195 33 H 2.151202 3.245833 2.138798 6.593035 14.032358 34 H 4.328248 4.242846 3.695154 5.834611 13.229823 35 H 6.814480 5.684436 6.111966 7.860937 14.460958 36 H 6.332223 4.820073 4.218481 2.561330 9.752254 37 H 9.207712 8.914566 7.680102 3.348898 7.726682 38 H 11.162966 10.601305 9.447146 4.089426 5.638792 39 H 13.434737 12.670210 11.598528 5.838237 3.495093 40 H 12.714784 11.295821 10.591417 4.866213 3.503808 41 H 10.257743 8.887007 8.151814 2.478110 5.662245 42 H 4.217721 2.502439 2.055660 4.793165 12.015933 43 H 3.993274 3.238094 2.081477 4.540684 11.821295 11 12 13 14 15 11 C 0.000000 12 C 2.095343 0.000000 13 C 3.482858 2.535370 0.000000 14 C 4.370783 3.301345 1.558402 0.000000 15 C 4.253461 3.825997 2.581768 1.578056 0.000000 16 C 4.408792 4.012872 3.606545 2.581283 1.401152 17 C 4.926331 5.023866 4.759079 3.858692 2.409030 18 C 5.343493 5.797417 5.154530 4.394479 2.816434 19 C 5.165702 5.622815 4.466679 3.865216 2.411178 20 C 4.630323 4.722872 3.196771 2.601943 1.399487 21 C 5.726207 4.676108 2.506375 1.482494 2.459496 22 C 6.875907 5.539651 3.573187 2.581289 3.659500 23 C 8.868128 7.197717 5.649581 4.767053 5.907959 24 C 9.071309 7.625721 5.692799 4.818933 5.821042 25 C 10.436032 9.052739 7.012548 6.188653 7.096893 26 C 11.543020 10.020821 8.136527 7.331062 8.312849 27 C 12.811014 11.345579 9.373263 8.591545 9.510124 28 C 13.083941 11.792731 9.634874 8.874776 9.662822 29 C 12.124231 10.988451 8.711434 7.962469 8.643932 30 C 10.779911 9.617084 7.368702 6.586806 7.311496 31 C 14.459367 13.202659 11.009226 10.271376 11.018617 32 H 1.081024 3.138028 4.470127 5.330424 5.011426 33 H 3.154761 1.079527 2.866306 3.403356 4.208044 34 H 4.532225 3.764353 3.828684 2.800389 2.178074 35 H 6.140735 6.759726 6.228606 5.477427 3.899771 36 H 6.017514 5.294072 2.918249 2.195750 2.694071 37 H 9.689767 7.912451 6.561710 5.714197 6.869920 38 H 11.511353 9.852697 8.180835 7.380576 8.452620 39 H 13.674083 12.126571 10.253120 9.480047 10.442385 40 H 12.516582 11.530113 9.161903 8.451856 9.010761 41 H 10.082467 9.080740 6.735359 5.972840 6.573515 42 H 3.752404 3.345697 1.087156 2.181576 2.844314 43 H 4.114771 2.784295 1.092479 2.159117 3.512325 16 17 18 19 20 16 C 0.000000 17 C 1.390415 0.000000 18 C 2.439604 1.400900 0.000000 19 C 2.774082 2.376926 1.379120 0.000000 20 C 2.403717 2.744170 2.397234 1.367160 0.000000 21 C 3.582672 4.724840 5.032881 4.298505 3.024050 22 C 4.547038 5.725932 6.150955 5.523823 4.326879 23 C 6.512707 7.711727 8.313362 7.846367 6.716587 24 C 6.618608 7.714378 8.086717 7.454192 6.356979 25 C 7.927924 8.936386 9.187642 8.494043 7.469673 26 C 9.055562 10.098968 10.442622 9.817124 8.786518 27 C 10.284148 11.266206 11.518704 10.849454 9.871902 28 C 10.524316 11.407381 11.489637 10.728189 9.827063 29 C 9.577090 10.397572 10.366415 9.535654 8.673259 30 C 8.248159 9.124963 9.162582 8.350058 7.421773 31 C 11.887081 12.723090 12.743696 11.962884 11.112051 32 H 5.072633 5.336926 5.610043 5.504566 5.197337 33 H 4.327537 5.479072 6.399107 6.274633 5.293294 34 H 1.082326 2.131675 3.404399 3.855090 3.402111 35 H 3.407614 2.150601 1.088190 2.176484 3.397640 36 H 3.975126 4.901010 4.900692 3.936188 2.714845 37 H 7.370756 8.574647 9.254027 8.857047 7.744142 38 H 9.098922 10.208506 10.689643 10.151807 9.082942 39 H 11.165504 12.171024 12.483550 11.856154 10.868888 40 H 9.989745 10.714421 10.543542 9.650307 8.874760 41 H 7.581136 8.391197 8.316477 7.432508 6.540133 42 H 4.069834 5.036461 5.135609 4.206751 2.954114 43 H 4.473286 5.717014 6.194853 5.512953 4.205357 21 22 23 24 25 21 C 0.000000 22 C 1.386289 0.000000 23 C 3.818240 2.446862 0.000000 24 C 3.549170 2.239221 1.400686 0.000000 25 C 4.826763 3.621542 2.557614 1.476318 0.000000 26 C 6.052198 4.754380 3.028280 2.516334 1.405374 27 C 7.251365 6.013048 4.415889 3.789040 2.429079 28 C 7.445673 6.358362 5.233518 4.282907 2.806770 29 C 6.493210 5.567018 4.981492 3.770376 2.428822 30 C 5.124701 4.179495 3.803386 2.489006 1.405754 31 C 8.827746 7.775061 6.641120 5.715807 4.239687 32 H 6.660050 7.862505 9.912074 10.071887 11.417491 33 H 4.676150 5.291514 6.635734 7.236133 8.684302 34 H 3.900534 4.643515 6.316245 6.649597 8.024683 35 H 6.064064 7.141991 9.253476 8.994490 10.034766 36 H 1.083646 2.089002 4.480327 3.886182 4.941687 37 H 4.864208 3.508847 1.080325 2.234610 2.943988 38 H 6.237704 4.871502 2.722118 2.751939 2.168839 39 H 8.187324 6.902651 5.069301 4.664011 3.411802 40 H 6.970016 6.205134 5.926062 4.637587 3.411827 41 H 4.491561 3.786938 4.077500 2.678604 2.151266 42 H 2.713292 3.903859 6.128718 5.932351 7.125848 43 H 2.764590 3.469303 5.215194 5.377547 6.691731 26 27 28 29 30 26 C 0.000000 27 C 1.388595 0.000000 28 C 2.417431 1.405152 0.000000 29 C 2.795612 2.432275 1.405461 0.000000 30 C 2.421158 2.795983 2.417560 1.388137 0.000000 31 C 3.726939 2.457863 1.432917 2.459962 3.728111 32 H 12.555151 13.807192 14.032730 13.030298 11.699997 33 H 9.539513 10.892701 11.455588 10.760835 9.389934 34 H 9.038983 10.323307 10.703528 9.868561 8.518867 35 H 11.285933 12.316753 12.234876 11.095183 9.945389 36 H 6.275548 7.348095 7.336711 6.236911 4.935790 37 H 2.893498 4.230035 5.282493 5.316102 4.323975 38 H 1.084059 2.131433 3.391832 3.879545 3.411329 39 H 2.149780 1.083955 2.160283 3.413976 3.879927 40 H 3.879699 3.413894 2.160414 1.084098 2.149527 41 H 3.399739 3.879073 3.402139 2.147630 1.083139 42 H 8.334970 9.485586 9.596096 8.570643 7.282554 43 H 7.708350 8.958735 9.316900 8.500097 7.173356 31 32 33 34 35 31 C 0.000000 32 H 15.394441 0.000000 33 H 12.876463 4.168833 0.000000 34 H 12.093700 5.268647 3.855620 0.000000 35 H 13.446065 6.264338 7.383563 4.274811 0.000000 36 H 8.656004 6.858558 5.462471 4.529597 5.878073 37 H 6.617670 10.748509 7.245950 7.067313 10.179082 38 H 4.587384 12.552268 9.268465 8.953911 11.561295 39 H 2.678501 14.688813 11.608425 11.137237 13.283010 40 H 2.681411 13.373417 11.389292 10.381494 11.214847 41 H 4.604720 10.957794 8.964567 7.964787 9.085741 42 H 10.920735 4.594700 3.847046 4.527352 6.171545 43 H 10.693124 5.140506 2.787364 4.517290 7.276466 36 37 38 39 40 36 H 0.000000 37 H 5.557877 0.000000 38 H 6.632902 2.222451 0.000000 39 H 8.349774 4.672351 2.453764 0.000000 40 H 6.556375 6.340423 4.963600 4.308658 0.000000 41 H 4.124567 4.807495 4.305259 4.963026 2.479698 42 H 2.702984 7.103496 8.509083 10.418492 8.904902 43 H 3.317333 6.048347 7.673913 9.781690 9.028609 41 42 43 41 H 0.000000 42 H 6.543189 0.000000 43 H 6.660611 1.781081 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3106292 0.0577129 0.0545753 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2786.9057644176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-84474.chk" B after Tr= 0.028470 -0.009622 0.004974 Rot= 0.999999 0.000102 -0.000059 -0.001143 Ang= 0.13 deg. B after Tr= 0.022502 -0.017145 0.009175 Rot= 1.000000 0.000467 -0.000257 -0.000769 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2876 1386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2880 1389. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73867816 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000507843 -0.000135732 -0.000074724 2 9 0.000064308 0.000193778 0.000142666 3 9 0.000344584 -0.000487089 0.000573937 4 8 0.001011612 -0.000192980 -0.000283039 5 1 -0.000937209 -0.000006542 -0.000213928 6 7 -0.000251913 0.000464542 0.000250050 7 7 -0.000267917 -0.000431909 -0.000195565 8 7 -0.000049066 0.000255190 0.000734180 9 7 -0.000213013 -0.000233915 0.000420973 10 7 0.000059286 0.000022626 -0.000186669 11 6 0.000396717 0.000062340 -0.000483896 12 6 0.000121205 -0.000070475 -0.000085515 13 6 -0.000242810 -0.000033000 -0.000372280 14 6 -0.000141203 0.000255799 -0.000375059 15 6 0.000383140 0.000297863 0.000567042 16 6 -0.000301589 -0.000067368 0.000175159 17 6 -0.000092205 0.000134639 -0.000168525 18 6 0.000030419 -0.000301490 -0.000066918 19 6 -0.000165458 -0.000149075 -0.000001806 20 6 0.000193917 -0.000520999 -0.000345815 21 6 0.000043886 0.000312516 0.000223765 22 6 0.000497339 0.000095198 -0.000213405 23 6 0.000536790 -0.000022135 0.000259313 24 6 -0.000392055 0.000298066 -0.000205508 25 6 0.000012156 -0.000125382 -0.000089834 26 6 -0.000024731 0.000338535 -0.000008101 27 6 0.000034836 0.000204133 -0.000229084 28 6 -0.000028465 0.000162985 0.000105451 29 6 0.000048827 -0.000384137 -0.000008472 30 6 0.000019175 -0.000095689 0.000003274 31 6 -0.000107573 -0.000082053 0.000350029 32 1 0.000047641 0.000055722 -0.000166710 33 1 -0.000049297 -0.000171969 0.000036132 34 1 0.000087106 -0.000074518 -0.000188627 35 1 -0.000051582 0.000048293 -0.000058840 36 1 -0.000073692 0.000269194 -0.000145040 37 1 -0.000015621 -0.000049783 0.000172523 38 1 0.000049659 -0.000194468 -0.000072197 39 1 -0.000033289 -0.000033724 0.000161127 40 1 -0.000033742 0.000120198 0.000088537 41 1 0.000038407 0.000008058 -0.000159424 42 1 -0.000062115 0.000381837 -0.000091525 43 1 0.000021378 -0.000117081 0.000226353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011612 RMS 0.000265358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001583250 RMS 0.000279723 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= -1.08D-04 DEPred=-2.45D-04 R= 4.42D-01 Trust test= 4.42D-01 RLast= 1.16D-01 DXMaxT set to 1.85D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00881 0.01021 0.01078 0.01079 Eigenvalues --- 0.01349 0.01426 0.01489 0.01566 0.01608 Eigenvalues --- 0.01649 0.01678 0.01732 0.01760 0.01892 Eigenvalues --- 0.01969 0.02020 0.02021 0.02072 0.02085 Eigenvalues --- 0.02093 0.02129 0.02130 0.02138 0.02158 Eigenvalues --- 0.02162 0.02166 0.02170 0.02180 0.02236 Eigenvalues --- 0.02245 0.02263 0.02399 0.02410 0.02449 Eigenvalues --- 0.02491 0.03280 0.04292 0.05472 0.06492 Eigenvalues --- 0.07189 0.07650 0.09507 0.12686 0.13488 Eigenvalues --- 0.15977 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16012 0.16161 Eigenvalues --- 0.16393 0.17301 0.19709 0.22002 0.22171 Eigenvalues --- 0.22257 0.22981 0.23474 0.23603 0.23660 Eigenvalues --- 0.23842 0.24091 0.24717 0.24960 0.24972 Eigenvalues --- 0.24991 0.24998 0.24999 0.25000 0.25219 Eigenvalues --- 0.25805 0.26162 0.26499 0.27325 0.33206 Eigenvalues --- 0.34353 0.34523 0.34838 0.34999 0.35006 Eigenvalues --- 0.35269 0.35365 0.35393 0.35458 0.35565 Eigenvalues --- 0.35647 0.35810 0.35892 0.35968 0.37281 Eigenvalues --- 0.38621 0.40561 0.41014 0.41142 0.41881 Eigenvalues --- 0.43084 0.43579 0.44049 0.44778 0.44870 Eigenvalues --- 0.45445 0.46081 0.46145 0.46657 0.47706 Eigenvalues --- 0.47857 0.48332 0.50239 0.50592 0.51090 Eigenvalues --- 0.52447 0.53001 0.53928 0.54539 0.55517 Eigenvalues --- 0.58500 0.62145 1.25623 RFO step: Lambda=-4.63175432D-05 EMin= 2.30382623D-03 Quartic linear search produced a step of -0.23331. Iteration 1 RMS(Cart)= 0.01136173 RMS(Int)= 0.00002764 Iteration 2 RMS(Cart)= 0.00005026 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38696 0.00023 0.00099 -0.00099 -0.00000 3.38695 R2 3.22000 0.00029 0.00127 -0.00125 0.00002 3.22002 R3 2.55615 -0.00023 -0.00082 0.00095 0.00013 2.55628 R4 2.59749 0.00031 -0.00148 0.00277 0.00130 2.59878 R5 1.82916 0.00092 0.00054 0.00058 0.00112 1.83029 R6 2.68492 0.00022 0.00112 -0.00162 -0.00050 2.68443 R7 2.58018 -0.00019 0.00001 -0.00033 -0.00032 2.57986 R8 2.49945 0.00012 -0.00018 0.00012 -0.00006 2.49939 R9 2.57663 0.00028 0.00048 -0.00060 -0.00012 2.57651 R10 2.50149 0.00007 -0.00013 0.00028 0.00015 2.50163 R11 2.55776 0.00010 0.00028 -0.00010 0.00018 2.55794 R12 2.73765 -0.00014 -0.00040 0.00033 -0.00008 2.73757 R13 2.53812 0.00027 -0.00055 0.00127 0.00071 2.53883 R14 2.54836 -0.00029 0.00045 -0.00108 -0.00063 2.54773 R15 2.19901 -0.00018 -0.00003 -0.00006 -0.00009 2.19891 R16 2.04284 0.00018 0.00014 0.00011 0.00025 2.04309 R17 2.04001 0.00017 0.00014 0.00015 0.00029 2.04030 R18 2.94495 -0.00024 -0.00050 0.00039 -0.00011 2.94485 R19 2.05443 0.00034 0.00025 0.00023 0.00048 2.05490 R20 2.06449 0.00022 0.00019 0.00028 0.00047 2.06496 R21 2.98209 -0.00116 -0.00024 -0.00262 -0.00287 2.97923 R22 2.80151 0.00054 -0.00002 0.00108 0.00106 2.80256 R23 2.64779 0.00019 -0.00005 0.00048 0.00043 2.64823 R24 2.64465 -0.00124 -0.00011 -0.00169 -0.00180 2.64284 R25 2.62750 0.00015 0.00015 0.00001 0.00016 2.62767 R26 2.04530 0.00008 0.00010 0.00004 0.00014 2.04544 R27 2.64732 -0.00018 0.00056 -0.00130 -0.00074 2.64658 R28 2.60616 0.00010 -0.00113 0.00189 0.00076 2.60692 R29 2.05638 0.00009 -0.00002 0.00024 0.00023 2.05661 R30 2.58356 0.00004 -0.00054 0.00089 0.00035 2.58391 R31 2.61971 0.00032 0.00038 -0.00010 0.00028 2.61998 R32 2.04779 0.00025 0.00011 0.00033 0.00044 2.04823 R33 2.64691 0.00000 -0.00081 0.00125 0.00045 2.64736 R34 2.04152 0.00014 0.00006 0.00023 0.00029 2.04181 R35 2.78984 -0.00007 0.00001 -0.00014 -0.00014 2.78970 R36 2.65577 -0.00011 -0.00004 -0.00013 -0.00017 2.65560 R37 2.65649 -0.00012 0.00009 -0.00042 -0.00033 2.65616 R38 2.62407 0.00011 -0.00012 0.00046 0.00033 2.62440 R39 2.04857 0.00021 0.00018 0.00021 0.00039 2.04896 R40 2.65535 -0.00009 0.00008 -0.00034 -0.00026 2.65509 R41 2.04838 0.00015 0.00013 0.00016 0.00028 2.04866 R42 2.65594 -0.00006 -0.00000 -0.00012 -0.00012 2.65581 R43 2.70782 0.00014 -0.00006 0.00042 0.00035 2.70818 R44 2.62320 0.00016 -0.00007 0.00047 0.00040 2.62360 R45 2.04865 0.00014 0.00014 0.00010 0.00024 2.04889 R46 2.04684 0.00013 0.00005 0.00025 0.00030 2.04714 A1 1.54973 0.00010 -0.00032 0.00092 0.00058 1.55031 A2 1.90405 -0.00029 -0.00090 -0.00018 -0.00107 1.90298 A3 1.78757 0.00044 0.00084 -0.00078 0.00006 1.78762 A4 1.78312 0.00046 0.00091 -0.00080 0.00010 1.78322 A5 1.91192 -0.00034 -0.00064 0.00046 -0.00018 1.91174 A6 2.10980 0.00013 -0.00006 0.00009 0.00003 2.10984 A7 2.26116 0.00021 0.00068 -0.00055 0.00013 2.26128 A8 1.96510 0.00031 0.00008 0.00081 0.00088 1.96598 A9 2.01389 -0.00048 -0.00098 0.00096 -0.00003 2.01386 A10 2.14897 0.00022 0.00040 -0.00041 -0.00002 2.14896 A11 2.12029 0.00027 0.00059 -0.00052 0.00007 2.12036 A12 1.92827 -0.00008 -0.00012 0.00017 0.00005 1.92832 A13 2.21407 -0.00001 0.00012 -0.00060 -0.00048 2.21359 A14 2.14085 0.00009 0.00001 0.00042 0.00043 2.14127 A15 1.97174 0.00014 0.00023 0.00019 0.00042 1.97216 A16 1.87553 -0.00008 -0.00010 -0.00094 -0.00104 1.87449 A17 1.90567 0.00007 0.00052 0.00013 0.00065 1.90632 A18 1.91667 -0.00013 -0.00019 -0.00083 -0.00102 1.91565 A19 1.88108 -0.00008 -0.00036 0.00061 0.00026 1.88134 A20 1.91288 0.00009 -0.00010 0.00087 0.00077 1.91365 A21 1.83041 0.00010 0.00011 0.00140 0.00152 1.83193 A22 1.94584 0.00004 -0.00008 0.00080 0.00072 1.94656 A23 1.95210 0.00047 0.00085 0.00247 0.00332 1.95542 A24 1.93384 -0.00022 -0.00094 -0.00085 -0.00179 1.93205 A25 1.93723 -0.00011 0.00045 -0.00150 -0.00106 1.93617 A26 1.86596 -0.00027 -0.00039 -0.00227 -0.00267 1.86329 A27 2.09399 0.00123 0.00071 0.00220 0.00291 2.09689 A28 2.12415 -0.00158 -0.00153 -0.00165 -0.00318 2.12097 A29 2.06380 0.00035 0.00077 -0.00052 0.00026 2.06405 A30 2.08222 -0.00031 0.00032 -0.00123 -0.00091 2.08131 A31 2.13012 0.00024 -0.00023 0.00123 0.00100 2.13112 A32 2.06943 0.00006 -0.00017 -0.00006 -0.00023 2.06920 A33 2.06593 0.00012 0.00031 -0.00017 0.00013 2.06606 A34 2.08897 -0.00011 0.00016 -0.00072 -0.00057 2.08840 A35 2.12673 -0.00001 -0.00044 0.00080 0.00036 2.12709 A36 2.05108 -0.00001 -0.00135 0.00216 0.00080 2.05188 A37 2.07704 0.00001 0.00079 -0.00129 -0.00050 2.07654 A38 2.15321 -0.00000 0.00055 -0.00092 -0.00037 2.15284 A39 2.12223 -0.00010 0.00303 -0.00492 -0.00189 2.12033 A40 2.06477 -0.00102 0.00055 -0.00327 -0.00273 2.06204 A41 2.10082 0.00094 0.00187 -0.00034 0.00152 2.10234 A42 2.11650 0.00008 -0.00240 0.00380 0.00140 2.11789 A43 2.23801 0.00097 0.00072 0.00149 0.00221 2.24022 A44 2.03874 -0.00064 -0.00010 -0.00186 -0.00196 2.03678 A45 2.00643 -0.00033 -0.00062 0.00036 -0.00025 2.00617 A46 1.96047 -0.00034 0.00001 -0.00100 -0.00099 1.95948 A47 2.19128 0.00071 0.00020 0.00143 0.00164 2.19292 A48 2.13040 -0.00036 -0.00021 -0.00029 -0.00050 2.12990 A49 1.95003 -0.00009 -0.00008 -0.00016 -0.00025 1.94979 A50 2.09861 0.00016 0.00016 0.00042 0.00058 2.09919 A51 2.23454 -0.00007 -0.00010 -0.00027 -0.00037 2.23417 A52 1.99935 0.00002 0.00031 -0.00051 -0.00021 1.99914 A53 2.09387 -0.00009 -0.00048 0.00050 0.00002 2.09389 A54 2.18989 0.00007 0.00018 0.00004 0.00022 2.19011 A55 2.12318 0.00018 0.00011 0.00052 0.00063 2.12381 A56 2.08445 -0.00008 0.00006 -0.00040 -0.00033 2.08412 A57 2.07555 -0.00010 -0.00017 -0.00013 -0.00030 2.07526 A58 2.10796 0.00007 0.00011 0.00006 0.00018 2.10814 A59 2.10584 -0.00009 -0.00020 -0.00010 -0.00030 2.10554 A60 2.06938 0.00002 0.00008 0.00004 0.00012 2.06949 A61 2.09148 0.00010 0.00014 0.00015 0.00029 2.09177 A62 2.09947 0.00003 0.00004 0.00023 0.00027 2.09974 A63 2.09223 -0.00013 -0.00017 -0.00038 -0.00055 2.09168 A64 2.09185 -0.00021 -0.00030 -0.00031 -0.00061 2.09124 A65 2.09437 0.00005 0.00009 0.00009 0.00018 2.09455 A66 2.09696 0.00016 0.00021 0.00022 0.00043 2.09739 A67 2.09185 0.00014 0.00022 0.00023 0.00045 2.09229 A68 2.09180 -0.00015 -0.00022 -0.00035 -0.00057 2.09123 A69 2.09954 0.00000 0.00000 0.00012 0.00012 2.09966 A70 2.10768 -0.00000 -0.00000 -0.00000 -0.00001 2.10767 A71 2.07778 -0.00010 -0.00023 -0.00020 -0.00042 2.07736 A72 2.09772 0.00010 0.00023 0.00020 0.00043 2.09815 A73 3.13828 0.00019 0.00078 0.00606 0.00684 3.14512 A74 3.14102 0.00003 0.00015 0.00075 0.00090 3.14192 D1 0.00110 -0.00028 -0.00261 -0.00680 -0.00941 -0.00832 D2 3.09448 -0.00018 -0.00253 -0.00338 -0.00591 3.08857 D3 -0.00810 0.00030 0.00286 0.00715 0.01001 0.00190 D4 3.13133 0.00008 0.00061 0.00249 0.00310 3.13443 D5 -2.92910 0.00024 0.00082 0.00516 0.00598 -2.92312 D6 -0.83535 0.00006 -0.00028 0.00542 0.00514 -0.83021 D7 1.25288 0.00006 -0.00025 0.00475 0.00450 1.25738 D8 0.00443 -0.00013 -0.00065 -0.00217 -0.00282 0.00161 D9 3.13732 0.00000 -0.00012 0.00043 0.00031 3.13763 D10 -0.00511 0.00005 0.00022 0.00080 0.00102 -0.00409 D11 3.13558 0.00002 -0.00006 0.00022 0.00016 3.13574 D12 -0.00149 -0.00009 -0.00059 -0.00187 -0.00246 -0.00394 D13 -3.11902 -0.00007 0.00007 -0.00183 -0.00176 -3.12078 D14 -0.00187 0.00014 0.00078 0.00254 0.00331 0.00144 D15 -3.13492 0.00002 0.00026 -0.00002 0.00024 -3.13468 D16 0.00441 0.00002 0.00023 0.00068 0.00092 0.00533 D17 -3.13632 0.00006 0.00050 0.00124 0.00174 -3.13458 D18 3.11923 -0.00001 -0.00052 0.00066 0.00014 3.11936 D19 -0.02151 0.00003 -0.00026 0.00122 0.00095 -0.02055 D20 1.80095 -0.00010 -0.00056 -0.00188 -0.00244 1.79852 D21 -0.31592 0.00004 -0.00039 -0.00031 -0.00070 -0.31662 D22 -2.38940 -0.00006 -0.00050 -0.00089 -0.00139 -2.39079 D23 -1.31124 -0.00006 0.00028 -0.00185 -0.00157 -1.31281 D24 2.85508 0.00008 0.00045 -0.00029 0.00016 2.85524 D25 0.78159 -0.00002 0.00034 -0.00086 -0.00053 0.78107 D26 0.00654 0.00017 0.00162 0.00453 0.00614 0.01268 D27 -3.08878 0.00005 0.00153 0.00119 0.00272 -3.08606 D28 -0.01312 0.00006 0.00060 0.00103 0.00163 -0.01149 D29 3.14060 -0.00004 -0.00047 -0.00139 -0.00186 3.13874 D30 1.12669 -0.00013 -0.00095 -0.00132 -0.00227 1.12442 D31 -0.97505 -0.00012 -0.00042 -0.00266 -0.00308 -0.97813 D32 -3.04546 0.00044 0.00038 0.00169 0.00206 -3.04339 D33 -3.06308 -0.00023 -0.00107 -0.00296 -0.00403 -3.06711 D34 1.11837 -0.00022 -0.00054 -0.00431 -0.00484 1.11353 D35 -0.95204 0.00034 0.00026 0.00004 0.00031 -0.95174 D36 -0.98020 -0.00025 -0.00151 -0.00202 -0.00353 -0.98373 D37 -3.08194 -0.00024 -0.00098 -0.00337 -0.00434 -3.08628 D38 1.13084 0.00032 -0.00018 0.00098 0.00081 1.13165 D39 -0.05562 0.00018 0.00975 -0.00044 0.00930 -0.04631 D40 3.14078 0.00021 0.01091 -0.00123 0.00967 -3.13273 D41 1.97599 0.00019 0.00925 0.00126 0.01051 1.98649 D42 -1.11080 0.00022 0.01041 0.00047 0.01088 -1.09993 D43 -2.19412 -0.00025 0.00900 -0.00248 0.00652 -2.18760 D44 1.00227 -0.00022 0.01017 -0.00328 0.00689 1.00916 D45 0.12495 0.00011 0.00213 -0.00005 0.00208 0.12703 D46 -3.01342 0.00014 0.00208 0.00204 0.00412 -3.00930 D47 -1.91272 -0.00024 0.00117 -0.00240 -0.00123 -1.91396 D48 1.23209 -0.00021 0.00111 -0.00031 0.00080 1.23289 D49 2.25954 0.00027 0.00229 0.00094 0.00323 2.26277 D50 -0.87883 0.00030 0.00223 0.00303 0.00527 -0.87357 D51 -3.10936 0.00007 0.00033 0.00099 0.00132 -3.10804 D52 -0.02584 -0.00003 -0.00134 -0.00013 -0.00147 -0.02731 D53 -0.02070 -0.00002 -0.00087 0.00172 0.00085 -0.01985 D54 3.06282 -0.00012 -0.00254 0.00059 -0.00194 3.06088 D55 0.06172 -0.00011 -0.00045 -0.00422 -0.00467 0.05705 D56 -3.12995 0.00004 -0.00007 -0.00003 -0.00011 -3.13006 D57 -3.02598 -0.00011 0.00069 -0.00509 -0.00439 -3.03038 D58 0.06553 0.00004 0.00107 -0.00090 0.00017 0.06570 D59 -3.13654 0.00000 -0.00047 0.00129 0.00083 -3.13571 D60 -0.05510 0.00000 0.00002 -0.00060 -0.00058 -0.05568 D61 0.06110 0.00009 0.00114 0.00234 0.00348 0.06458 D62 -3.14065 0.00009 0.00163 0.00045 0.00207 -3.13858 D63 -3.11716 -0.00001 0.00096 -0.00300 -0.00204 -3.11919 D64 0.08755 0.00000 0.00123 -0.00208 -0.00084 0.08670 D65 0.08537 -0.00001 0.00047 -0.00111 -0.00064 0.08473 D66 -2.99311 -0.00000 0.00074 -0.00018 0.00056 -2.99256 D67 -0.04008 0.00003 -0.00024 0.00191 0.00167 -0.03841 D68 3.03542 0.00001 -0.00052 0.00094 0.00042 3.03584 D69 3.05561 0.00006 -0.00017 0.00325 0.00308 3.05869 D70 -0.03488 -0.00004 -0.00052 -0.00095 -0.00147 -0.03634 D71 0.06640 -0.00002 -0.00022 -0.00021 -0.00042 0.06598 D72 -3.12781 0.00008 -0.00012 0.00351 0.00339 -3.12442 D73 -3.07836 -0.00005 -0.00016 -0.00227 -0.00243 -3.08080 D74 0.01061 0.00006 -0.00006 0.00145 0.00138 0.01199 D75 0.01393 -0.00028 -0.00266 -0.00637 -0.00903 0.00490 D76 -3.14057 -0.00018 -0.00152 -0.00379 -0.00532 3.13730 D77 -3.12530 -0.00004 -0.00020 -0.00127 -0.00146 -3.12676 D78 0.00339 0.00006 0.00094 0.00132 0.00225 0.00565 D79 -3.08194 0.00006 0.00093 0.00106 0.00199 -3.07995 D80 0.05949 0.00005 0.00088 0.00080 0.00167 0.06116 D81 0.07320 -0.00005 -0.00026 -0.00165 -0.00191 0.07129 D82 -3.06856 -0.00006 -0.00032 -0.00191 -0.00223 -3.07078 D83 -3.13924 -0.00000 0.00001 -0.00006 -0.00005 -3.13930 D84 0.00774 0.00000 0.00010 -0.00006 0.00003 0.00778 D85 0.00251 0.00001 0.00006 0.00020 0.00026 0.00277 D86 -3.13369 0.00001 0.00015 0.00020 0.00035 -3.13334 D87 3.13947 0.00000 0.00002 0.00006 0.00008 3.13955 D88 -0.00121 0.00000 -0.00004 0.00018 0.00014 -0.00106 D89 -0.00228 -0.00001 -0.00004 -0.00019 -0.00023 -0.00251 D90 3.14023 -0.00000 -0.00009 -0.00007 -0.00016 3.14006 D91 -0.00097 -0.00000 -0.00004 -0.00006 -0.00009 -0.00106 D92 -3.14065 -0.00000 0.00000 -0.00003 -0.00003 -3.14068 D93 3.13534 -0.00001 -0.00012 -0.00006 -0.00018 3.13516 D94 -0.00434 -0.00000 -0.00008 -0.00003 -0.00012 -0.00446 D95 -0.00083 -0.00000 -0.00002 -0.00009 -0.00011 -0.00095 D96 -3.14159 -0.00000 -0.00000 -0.00001 -0.00002 3.14158 D97 3.13886 -0.00001 -0.00006 -0.00012 -0.00018 3.13868 D98 -0.00190 -0.00000 -0.00004 -0.00004 -0.00008 -0.00198 D99 0.00106 0.00001 0.00005 0.00010 0.00015 0.00120 D100 -3.14102 0.00000 0.00001 0.00004 0.00006 -3.14096 D101 -3.14137 0.00000 0.00003 0.00002 0.00005 -3.14132 D102 -0.00027 -0.00000 -0.00000 -0.00003 -0.00004 -0.00030 D103 0.00052 -0.00000 -0.00002 0.00004 0.00002 0.00054 D104 3.14118 -0.00000 0.00004 -0.00008 -0.00004 3.14114 D105 -3.14058 0.00000 0.00001 0.00010 0.00011 -3.14047 D106 0.00008 0.00000 0.00007 -0.00002 0.00005 0.00013 Item Value Threshold Converged? Maximum Force 0.001583 0.000002 NO RMS Force 0.000280 0.000001 NO Maximum Displacement 0.037754 0.000006 NO RMS Displacement 0.011358 0.000004 NO Predicted change in Energy=-3.349002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174892 5.322562 7.731819 2 9 0 -0.342946 7.445892 1.378085 3 9 0 2.915361 10.183386 4.809670 4 8 0 2.679794 5.922330 5.011915 5 1 0 1.729286 5.737651 4.989344 6 7 0 5.238391 6.058576 1.639940 7 7 0 4.967990 8.136302 2.520713 8 7 0 4.760104 7.179834 3.469870 9 7 0 1.861285 7.708042 8.758223 10 7 0 -0.064150 9.178715 15.990174 11 6 0 5.250701 7.410492 1.450320 12 6 0 4.922955 5.953669 2.920102 13 6 0 4.390928 7.542727 4.822881 14 6 0 2.876737 7.324994 5.119967 15 6 0 1.986778 8.115518 4.086275 16 6 0 1.180855 7.419965 3.174924 17 6 0 0.434196 8.134807 2.244872 18 6 0 0.412157 9.535095 2.233171 19 6 0 1.241676 10.193998 3.116818 20 6 0 2.024958 9.511198 4.005575 21 6 0 2.522395 7.834536 6.466910 22 6 0 2.180611 7.109880 7.598396 23 6 0 1.748923 5.481509 9.374005 24 6 0 1.627769 6.825496 9.750308 25 6 0 1.266612 7.308949 11.097581 26 6 0 1.087075 6.425220 12.175360 27 6 0 0.744685 6.900226 13.434655 28 6 0 0.575755 8.279921 13.639509 29 6 0 0.755310 9.172543 12.568939 30 6 0 1.097248 8.687426 11.313849 31 6 0 0.222429 8.773827 14.937587 32 1 0 5.478825 7.871688 0.499449 33 1 0 4.801117 5.041014 3.483952 34 1 0 1.161115 6.338551 3.133167 35 1 0 -0.292871 10.045868 1.580129 36 1 0 2.522463 8.910695 6.596024 37 1 0 1.598522 4.603301 9.985207 38 1 0 1.218147 5.357209 12.041948 39 1 0 0.608933 6.211536 14.260828 40 1 0 0.625520 10.237276 12.727173 41 1 0 1.236578 9.370551 10.484715 42 1 0 4.645251 8.591145 4.959247 43 1 0 4.960639 6.931879 5.527401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.156673 0.000000 3 F 5.719690 5.466828 0.000000 4 O 2.830640 4.966177 4.272352 0.000000 5 H 2.809276 4.500380 4.604739 0.968545 0.000000 6 N 6.858406 5.757129 5.697167 4.234997 4.861616 7 N 6.547836 5.476157 3.693666 4.042723 4.726190 8 N 5.319491 5.521546 3.770871 2.878699 3.684365 9 N 2.615792 7.706737 4.778020 4.230077 4.254917 10 N 9.385289 14.717117 11.614237 11.775204 11.665144 11 C 7.299128 5.594225 4.942468 4.637796 5.265306 12 C 5.576985 5.686321 5.048901 3.067317 3.811554 13 C 4.278068 5.855387 3.024988 2.364192 3.220303 14 C 3.365128 4.937880 2.875445 1.420538 1.962999 15 C 4.596300 3.634598 2.379421 2.479345 2.556578 16 C 5.113952 2.356113 3.649301 2.804330 2.534380 17 C 6.406663 1.352728 4.114735 4.194555 3.867265 18 C 7.147573 2.380362 3.650295 5.090743 4.873592 19 C 6.774955 3.617500 2.380563 4.889451 4.858308 20 C 5.608212 4.095871 1.375217 3.784376 3.910867 21 C 2.833860 5.852979 2.901373 2.407970 2.684986 22 C 1.792299 6.721124 4.214652 2.889523 2.982258 23 C 1.703962 8.495260 6.655928 4.482038 4.392180 24 C 2.575355 8.623383 6.110910 4.937088 4.884721 25 C 4.012363 9.852818 7.107642 6.399618 6.324049 26 C 4.705769 10.939282 8.468756 7.355583 7.247346 27 C 6.087435 12.117821 9.480577 8.697326 8.581626 28 C 6.797354 12.324047 9.330755 9.188068 9.089507 29 C 6.343130 11.376409 8.117504 8.448439 8.378387 30 C 5.031358 10.116075 6.917209 7.061486 7.007140 31 C 8.224746 13.636098 10.574187 10.615491 10.509830 32 H 8.349921 5.903076 5.522074 5.656582 6.226741 33 H 5.002069 6.056360 5.635388 2.758877 3.491082 34 H 4.817424 2.562951 4.546515 2.451391 2.032065 35 H 8.138966 2.608295 4.554295 6.133308 5.854281 36 H 3.779621 6.130505 2.228266 3.385924 3.644003 37 H 2.434604 9.269961 7.723833 5.257625 5.124695 38 H 4.415175 10.978049 8.858801 7.202578 7.081329 39 H 6.772774 12.976701 10.508073 9.482325 9.350945 40 H 7.176944 11.727384 8.242155 9.075462 9.018810 41 H 4.984484 9.440864 5.973705 6.627567 6.606045 42 H 4.947066 6.246473 2.355870 3.314871 4.079974 43 H 3.899967 6.753447 3.907762 2.546993 3.486736 6 7 8 9 10 6 N 0.000000 7 N 2.272845 0.000000 8 N 2.198777 1.363433 0.000000 9 N 8.049568 6.981516 6.053828 0.000000 10 N 15.613501 14.416499 13.565653 7.627010 0.000000 11 C 1.365204 1.323808 2.091046 8.061150 15.581451 12 C 1.322619 2.219330 1.353604 6.821679 14.356145 13 C 3.612757 2.446490 1.448662 4.681169 12.133944 14 C 4.392245 3.433320 2.508179 3.796680 11.412558 15 C 4.559447 3.367350 2.991120 4.691363 12.125984 16 C 4.546774 3.909415 3.599401 5.631980 12.995148 17 C 5.268488 4.542178 4.596311 6.681501 13.793890 18 C 5.977512 4.774402 5.097188 6.929242 13.769858 19 C 5.937728 4.298240 4.646415 6.195914 12.979186 20 C 5.276644 3.571637 3.633629 5.085845 12.169861 21 C 5.816383 4.652363 3.797134 2.388133 9.959396 22 C 6.779267 5.882678 4.868614 1.343490 8.929779 23 C 8.504419 8.023586 6.841807 2.312847 7.792962 24 C 8.910827 8.071081 7.027160 1.348202 6.880127 25 C 10.333703 9.378026 8.390657 2.446529 5.404112 26 C 11.329737 10.545213 9.478720 3.731201 4.843538 27 C 12.649786 11.767682 10.747033 4.875283 3.518011 28 C 13.063851 11.955751 11.051720 5.080018 2.596716 29 C 12.216293 10.944739 10.139147 4.229597 3.518011 30 C 10.846402 9.623182 8.787340 2.841508 4.843369 31 C 14.469274 13.308101 12.435427 6.481225 1.163615 32 H 2.155435 2.101542 3.133469 9.017801 16.504407 33 H 2.151051 3.245996 2.139260 6.601030 14.042684 34 H 4.351125 4.254328 3.711314 5.831552 13.223858 35 H 6.818867 5.675192 6.108833 7.850532 14.437924 36 H 6.330372 4.815439 4.216130 2.560984 9.747433 37 H 9.220084 8.919310 7.686594 3.348724 7.730364 38 H 11.173900 10.603707 9.452403 4.089363 5.642401 39 H 13.444036 12.670297 11.602353 5.838371 3.499690 40 H 12.714828 11.289064 10.589636 4.865871 3.499052 41 H 10.257374 8.880999 8.150001 2.476887 5.660280 42 H 4.217051 2.501498 2.055051 4.791926 12.008540 43 H 3.994015 3.238961 2.082097 4.543858 11.822284 11 12 13 14 15 11 C 0.000000 12 C 2.095235 0.000000 13 C 3.482939 2.535493 0.000000 14 C 4.371422 3.302566 1.558346 0.000000 15 C 4.254235 3.828143 2.578879 1.576539 0.000000 16 C 4.420181 4.027191 3.610458 2.582292 1.401380 17 C 4.935045 5.036095 4.759456 3.858494 2.408661 18 C 5.342126 5.800498 5.148470 4.392300 2.815781 19 C 5.157267 5.618799 4.456196 3.862282 2.411453 20 C 4.620358 4.715150 3.184443 2.597477 1.398532 21 C 5.726225 4.677627 2.505873 1.483053 2.456270 22 C 6.878566 5.544701 3.574401 2.583307 3.658398 23 C 8.875145 7.207653 5.651684 4.771502 5.912247 24 C 9.075112 7.633482 5.694647 4.821771 5.820164 25 C 10.438051 9.059623 7.013405 6.190688 7.094194 26 C 11.546992 10.029762 8.137765 7.334238 8.312633 27 C 12.813620 11.353842 9.373929 8.594191 9.508520 28 C 13.083859 11.798952 9.634933 8.876317 9.658276 29 C 12.121759 10.992291 8.710650 7.962478 8.636515 30 C 10.778263 9.621042 7.368265 6.586879 7.304530 31 C 14.458512 13.208640 11.009054 10.272786 11.013504 32 H 1.081156 3.138048 4.470325 5.330940 5.011902 33 H 3.154712 1.079681 2.866977 3.405341 4.211398 34 H 4.550357 3.787475 3.838863 2.804247 2.178933 35 H 6.139483 6.763613 6.222470 5.475403 3.899208 36 H 6.014330 5.293275 2.916596 2.195154 2.686653 37 H 9.698609 7.924080 6.564096 5.719441 6.876322 38 H 11.517814 9.863540 8.182784 7.384911 8.455281 39 H 13.678181 12.136282 10.254287 9.483568 10.442468 40 H 12.512011 11.532384 9.160607 8.450973 9.001111 41 H 10.078458 9.082281 6.734035 5.971176 6.563379 42 H 3.751411 3.345372 1.087408 2.180966 2.838270 43 H 4.115312 2.785017 1.092728 2.159442 3.510227 16 17 18 19 20 16 C 0.000000 17 C 1.390501 0.000000 18 C 2.439584 1.400511 0.000000 19 C 2.775308 2.377516 1.379524 0.000000 20 C 2.403278 2.743183 2.396480 1.367347 0.000000 21 C 3.578935 4.719782 5.026883 4.293067 3.019406 22 C 4.545632 5.723693 6.147743 5.520682 4.324225 23 C 6.519886 7.719652 8.319255 7.849665 6.718231 24 C 6.617311 7.711710 8.082511 7.449770 6.353952 25 C 7.923898 8.930028 9.179519 8.486266 7.464686 26 C 9.055726 10.097699 10.439059 9.812481 8.783409 27 C 10.282143 11.261964 11.512009 10.842219 9.867311 28 C 10.517281 11.396440 11.476357 10.716071 9.819822 29 C 9.565570 10.381058 10.347815 9.519586 8.663596 30 C 8.237448 9.109960 9.145851 8.335583 7.412834 31 C 11.879047 12.710555 12.728618 11.949324 11.104131 32 H 5.082791 5.344531 5.607481 5.495195 5.187495 33 H 4.342949 5.493348 6.405013 6.273568 5.287882 34 H 1.082401 2.131670 3.404237 3.856324 3.401913 35 H 3.407434 2.150039 1.088310 2.176739 3.397204 36 H 3.965616 4.888290 4.886486 3.923284 2.705280 37 H 7.381599 8.587198 9.264130 8.863295 7.747599 38 H 9.103871 10.213340 10.691887 10.151504 9.082392 39 H 11.166229 12.170156 12.479956 11.851132 10.865685 40 H 9.974522 10.692783 10.519632 9.630184 8.862950 41 H 7.565774 8.370537 8.294258 7.413771 6.528444 42 H 4.069092 5.030811 5.122657 4.189034 2.936311 43 H 4.478744 5.719329 6.190103 5.503001 4.193693 21 22 23 24 25 21 C 0.000000 22 C 1.386435 0.000000 23 C 3.819187 2.447597 0.000000 24 C 3.549537 2.239918 1.400923 0.000000 25 C 4.826628 3.622059 2.557904 1.476246 0.000000 26 C 6.052496 4.755332 3.029229 2.516634 1.405283 27 C 7.251390 6.013964 4.417028 3.789438 2.429276 28 C 7.445397 6.359214 5.234688 4.283453 2.807396 29 C 6.492118 5.567078 4.981827 3.770211 2.428849 30 C 5.123600 4.179344 3.803365 2.488553 1.405580 31 C 8.827484 7.776048 6.642514 5.716541 4.240500 32 H 6.659764 7.864707 9.918813 10.074897 11.418398 33 H 4.679144 5.298671 6.648507 7.247188 8.695033 34 H 3.899346 4.644630 6.326776 6.651423 8.024006 35 H 6.057751 7.138465 9.259957 8.989521 10.025199 36 H 1.083877 2.089150 4.480498 3.885620 4.940320 37 H 4.865473 3.509790 1.080480 2.234767 2.944158 38 H 6.238529 4.872714 2.723067 2.752320 2.168747 39 H 8.187833 6.903998 5.070854 4.664736 3.412183 40 H 6.968657 6.205100 5.926474 4.637507 3.411990 41 H 4.489479 3.785851 4.076865 2.677627 2.150979 42 H 2.711462 3.903038 6.127694 5.931018 7.123087 43 H 2.764508 3.471205 5.216805 5.380733 6.694394 26 27 28 29 30 26 C 0.000000 27 C 1.388771 0.000000 28 C 2.417664 1.405013 0.000000 29 C 2.795131 2.431667 1.405395 0.000000 30 C 2.420719 2.795748 2.417997 1.388348 0.000000 31 C 3.727394 2.458035 1.433105 2.460372 3.728840 32 H 12.558130 13.808526 14.030963 13.025989 11.696790 33 H 9.552524 10.905403 11.466453 10.769172 9.397992 34 H 9.042911 10.325190 10.700223 9.860526 8.511454 35 H 11.281502 12.308590 12.218909 11.073180 9.925881 36 H 6.274306 7.346384 7.334728 6.234349 4.933453 37 H 2.894432 4.231264 5.283703 5.316451 4.323962 38 H 1.084263 2.131830 3.392214 3.879267 3.411024 39 H 2.150222 1.084105 2.159944 3.413427 3.879841 40 H 3.879343 3.413303 2.160109 1.084223 2.149895 41 H 3.399354 3.878997 3.402776 2.148212 1.083299 42 H 8.332115 9.481886 9.591903 8.566041 7.278637 43 H 7.710808 8.961024 9.319374 8.502272 7.175704 31 32 33 34 35 31 C 0.000000 32 H 15.391666 0.000000 33 H 12.887360 4.168844 0.000000 34 H 12.089501 5.284846 3.880240 0.000000 35 H 13.427782 6.261582 7.390658 4.274367 0.000000 36 H 8.653934 6.854767 5.463670 4.523336 5.862928 37 H 6.619138 10.757263 7.260477 7.081868 10.190400 38 H 4.587969 12.558075 9.283154 8.962848 11.563579 39 H 2.678194 14.691750 11.622633 11.142076 13.278384 40 H 2.681435 13.366668 11.396223 10.369757 11.186450 41 H 4.605719 10.952113 8.970034 7.952608 9.060184 42 H 10.916134 4.593720 3.847626 4.532985 6.157898 43 H 10.695560 5.141212 2.788638 4.529986 7.271676 36 37 38 39 40 36 H 0.000000 37 H 5.558225 0.000000 38 H 6.632238 2.223341 0.000000 39 H 8.348430 4.674039 2.454475 0.000000 40 H 6.553564 6.340882 4.963446 4.308011 0.000000 41 H 4.121515 4.806993 4.304907 4.963098 2.480569 42 H 2.699515 7.102516 8.506940 10.415076 8.899924 43 H 3.316983 6.049639 7.676272 9.784119 9.030816 41 42 43 41 H 0.000000 42 H 6.538908 0.000000 43 H 6.662636 1.781975 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3099835 0.0577521 0.0545921 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2786.9165813176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.014608 0.005615 -0.001750 Rot= 1.000000 -0.000085 0.000046 0.000555 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 37978092. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3408. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2936 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3408. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2936 229. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73870750 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000290159 -0.000134100 -0.000217527 2 9 0.000147218 0.000142900 0.000135879 3 9 0.000061690 0.000002606 0.000101302 4 8 0.000318018 -0.000212013 0.000192829 5 1 -0.000308422 0.000000831 -0.000032145 6 7 0.000025393 0.000368383 0.000309464 7 7 0.000215162 -0.000387051 -0.000167229 8 7 -0.000256276 -0.000045269 0.000634846 9 7 0.000075796 -0.000001820 0.000148028 10 7 0.000003443 -0.000189689 -0.000013001 11 6 -0.000064602 0.000230482 -0.000630817 12 6 0.000025597 -0.000148033 -0.000004462 13 6 0.000006334 -0.000002490 -0.000195834 14 6 0.000152601 0.000289331 -0.000333909 15 6 0.000014737 -0.000179817 0.000188092 16 6 -0.000035450 0.000037686 0.000108845 17 6 -0.000181616 -0.000154610 -0.000070298 18 6 0.000062133 0.000152202 0.000048381 19 6 -0.000002183 -0.000267626 -0.000051423 20 6 -0.000099925 0.000139126 -0.000148986 21 6 -0.000171528 0.000055512 0.000253321 22 6 -0.000247940 0.000082017 -0.000063626 23 6 -0.000231192 0.000055008 0.000076944 24 6 0.000170758 0.000031322 -0.000185433 25 6 0.000032224 -0.000114037 -0.000006455 26 6 -0.000042021 0.000114018 0.000080084 27 6 0.000055161 -0.000009465 -0.000220879 28 6 -0.000038894 -0.000113094 0.000165675 29 6 0.000026626 -0.000122557 -0.000088544 30 6 -0.000044083 0.000120795 0.000107779 31 6 0.000015826 0.000365353 -0.000062165 32 1 0.000030734 0.000030994 -0.000077312 33 1 -0.000024005 -0.000053981 0.000032416 34 1 0.000042088 -0.000055529 -0.000124063 35 1 0.000004708 0.000027971 -0.000014226 36 1 0.000022151 0.000013348 0.000000921 37 1 -0.000029156 0.000000902 0.000044789 38 1 0.000011263 -0.000073997 -0.000025524 39 1 -0.000006452 -0.000029596 0.000041081 40 1 -0.000010249 0.000054157 0.000023984 41 1 0.000013243 -0.000005735 -0.000023981 42 1 -0.000015808 0.000043318 0.000013239 43 1 -0.000013261 -0.000057750 0.000049941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634846 RMS 0.000157533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482410 RMS 0.000099412 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= -2.93D-05 DEPred=-3.35D-05 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 3.1146D-01 1.1447D-01 Trust test= 8.76D-01 RLast= 3.82D-02 DXMaxT set to 1.85D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00853 0.01020 0.01075 0.01079 Eigenvalues --- 0.01319 0.01409 0.01486 0.01532 0.01608 Eigenvalues --- 0.01649 0.01731 0.01759 0.01780 0.01959 Eigenvalues --- 0.02020 0.02021 0.02043 0.02085 0.02093 Eigenvalues --- 0.02099 0.02129 0.02130 0.02132 0.02160 Eigenvalues --- 0.02162 0.02166 0.02173 0.02230 0.02239 Eigenvalues --- 0.02253 0.02308 0.02407 0.02440 0.02450 Eigenvalues --- 0.02610 0.03286 0.04311 0.05463 0.06539 Eigenvalues --- 0.07228 0.08033 0.09502 0.12700 0.13511 Eigenvalues --- 0.15968 0.15977 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16026 Eigenvalues --- 0.16357 0.17078 0.19652 0.22001 0.22094 Eigenvalues --- 0.22871 0.22962 0.23496 0.23606 0.23672 Eigenvalues --- 0.23823 0.23966 0.24829 0.24953 0.24970 Eigenvalues --- 0.24986 0.24995 0.24999 0.24999 0.25335 Eigenvalues --- 0.25984 0.26403 0.27021 0.28196 0.33280 Eigenvalues --- 0.33640 0.34359 0.34417 0.34992 0.35002 Eigenvalues --- 0.35137 0.35343 0.35384 0.35401 0.35540 Eigenvalues --- 0.35617 0.35804 0.35875 0.35931 0.36156 Eigenvalues --- 0.38630 0.40552 0.41140 0.41225 0.41880 Eigenvalues --- 0.43080 0.43339 0.43768 0.44775 0.44865 Eigenvalues --- 0.45343 0.45776 0.46082 0.46168 0.47657 Eigenvalues --- 0.47856 0.48482 0.50265 0.50366 0.51179 Eigenvalues --- 0.52463 0.52862 0.53110 0.54601 0.55201 Eigenvalues --- 0.58366 0.61865 1.25588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.55100215D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93313 0.06687 Iteration 1 RMS(Cart)= 0.00383800 RMS(Int)= 0.00001945 Iteration 2 RMS(Cart)= 0.00002066 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38695 0.00008 0.00000 0.00017 0.00017 3.38712 R2 3.22002 0.00015 -0.00000 0.00024 0.00023 3.22026 R3 2.55628 -0.00024 -0.00001 -0.00022 -0.00023 2.55605 R4 2.59878 0.00010 -0.00009 0.00075 0.00066 2.59945 R5 1.83029 0.00030 -0.00008 0.00078 0.00071 1.83099 R6 2.68443 0.00020 0.00003 0.00009 0.00012 2.68455 R7 2.57986 -0.00007 0.00002 -0.00022 -0.00020 2.57966 R8 2.49939 0.00015 0.00000 0.00018 0.00019 2.49958 R9 2.57651 0.00033 0.00001 0.00043 0.00044 2.57695 R10 2.50163 -0.00000 -0.00001 0.00006 0.00005 2.50168 R11 2.55794 0.00001 -0.00001 0.00005 0.00004 2.55798 R12 2.73757 -0.00010 0.00001 -0.00020 -0.00019 2.73738 R13 2.53883 -0.00006 -0.00005 0.00021 0.00016 2.53899 R14 2.54773 -0.00018 0.00004 -0.00054 -0.00049 2.54724 R15 2.19891 -0.00008 0.00001 -0.00008 -0.00007 2.19884 R16 2.04309 0.00009 -0.00002 0.00026 0.00025 2.04334 R17 2.04030 0.00007 -0.00002 0.00023 0.00021 2.04051 R18 2.94485 -0.00006 0.00001 -0.00017 -0.00017 2.94468 R19 2.05490 0.00004 -0.00003 0.00024 0.00021 2.05511 R20 2.06496 0.00006 -0.00003 0.00027 0.00024 2.06520 R21 2.97923 -0.00020 0.00019 -0.00155 -0.00136 2.97787 R22 2.80256 0.00009 -0.00007 0.00059 0.00052 2.80309 R23 2.64823 0.00003 -0.00003 0.00021 0.00018 2.64841 R24 2.64284 0.00001 0.00012 -0.00056 -0.00044 2.64240 R25 2.62767 0.00004 -0.00001 0.00013 0.00011 2.62778 R26 2.04544 0.00006 -0.00001 0.00017 0.00016 2.04560 R27 2.64658 0.00004 0.00005 -0.00023 -0.00019 2.64640 R28 2.60692 -0.00018 -0.00005 0.00007 0.00002 2.60694 R29 2.05661 0.00002 -0.00002 0.00012 0.00010 2.05671 R30 2.58391 -0.00014 -0.00002 -0.00005 -0.00008 2.58383 R31 2.61998 -0.00021 -0.00002 -0.00029 -0.00031 2.61968 R32 2.04823 0.00001 -0.00003 0.00015 0.00012 2.04835 R33 2.64736 -0.00002 -0.00003 0.00019 0.00016 2.64752 R34 2.04181 0.00003 -0.00002 0.00016 0.00014 2.04195 R35 2.78970 -0.00002 0.00001 -0.00010 -0.00009 2.78961 R36 2.65560 -0.00005 0.00001 -0.00015 -0.00014 2.65546 R37 2.65616 0.00008 0.00002 0.00002 0.00004 2.65620 R38 2.62440 -0.00009 -0.00002 -0.00003 -0.00005 2.62435 R39 2.04896 0.00008 -0.00003 0.00028 0.00026 2.04922 R40 2.65509 0.00005 0.00002 -0.00000 0.00001 2.65510 R41 2.04866 0.00005 -0.00002 0.00020 0.00018 2.04884 R42 2.65581 -0.00001 0.00001 -0.00007 -0.00006 2.65575 R43 2.70818 -0.00001 -0.00002 0.00010 0.00008 2.70825 R44 2.62360 -0.00008 -0.00003 0.00002 -0.00001 2.62359 R45 2.04889 0.00006 -0.00002 0.00020 0.00018 2.04907 R46 2.04714 0.00002 -0.00002 0.00013 0.00011 2.04725 A1 1.55031 -0.00015 -0.00004 -0.00015 -0.00019 1.55012 A2 1.90298 -0.00011 0.00007 -0.00080 -0.00073 1.90225 A3 1.78762 0.00042 -0.00000 0.00128 0.00128 1.78890 A4 1.78322 0.00044 -0.00001 0.00143 0.00142 1.78464 A5 1.91174 -0.00028 0.00001 -0.00080 -0.00079 1.91096 A6 2.10984 0.00013 -0.00000 0.00039 0.00039 2.11022 A7 2.26128 0.00015 -0.00001 0.00042 0.00041 2.26169 A8 1.96598 -0.00010 -0.00006 -0.00006 -0.00012 1.96586 A9 2.01386 -0.00048 0.00000 -0.00162 -0.00162 2.01224 A10 2.14896 0.00023 0.00000 0.00076 0.00076 2.14972 A11 2.12036 0.00025 -0.00000 0.00085 0.00084 2.12120 A12 1.92832 -0.00010 -0.00000 -0.00029 -0.00029 1.92803 A13 2.21359 0.00005 0.00003 -0.00000 0.00003 2.21362 A14 2.14127 0.00005 -0.00003 0.00029 0.00026 2.14153 A15 1.97216 -0.00004 -0.00003 -0.00005 -0.00008 1.97208 A16 1.87449 0.00003 0.00007 -0.00007 -0.00000 1.87449 A17 1.90632 0.00003 -0.00004 0.00025 0.00021 1.90653 A18 1.91565 -0.00000 0.00007 -0.00037 -0.00030 1.91535 A19 1.88134 -0.00003 -0.00002 -0.00020 -0.00021 1.88112 A20 1.91365 0.00001 -0.00005 0.00047 0.00042 1.91407 A21 1.83193 -0.00002 -0.00010 0.00057 0.00047 1.83240 A22 1.94656 0.00010 -0.00005 0.00066 0.00061 1.94717 A23 1.95542 -0.00011 -0.00022 -0.00001 -0.00023 1.95519 A24 1.93205 -0.00001 0.00012 -0.00026 -0.00014 1.93191 A25 1.93617 0.00012 0.00007 0.00020 0.00027 1.93644 A26 1.86329 -0.00007 0.00018 -0.00113 -0.00095 1.86234 A27 2.09689 0.00020 -0.00019 0.00140 0.00121 2.09810 A28 2.12097 -0.00017 0.00021 -0.00141 -0.00120 2.11977 A29 2.06405 -0.00002 -0.00002 -0.00004 -0.00006 2.06400 A30 2.08131 -0.00005 0.00006 -0.00045 -0.00039 2.08092 A31 2.13112 0.00009 -0.00007 0.00067 0.00061 2.13172 A32 2.06920 -0.00004 0.00002 -0.00035 -0.00034 2.06887 A33 2.06606 0.00002 -0.00001 0.00007 0.00006 2.06611 A34 2.08840 -0.00004 0.00004 -0.00032 -0.00028 2.08812 A35 2.12709 0.00002 -0.00002 0.00031 0.00029 2.12738 A36 2.05188 -0.00005 -0.00005 0.00021 0.00015 2.05203 A37 2.07654 0.00005 0.00003 -0.00002 0.00001 2.07655 A38 2.15284 0.00000 0.00002 -0.00017 -0.00014 2.15270 A39 2.12033 0.00010 0.00013 -0.00068 -0.00055 2.11978 A40 2.06204 -0.00007 0.00018 -0.00117 -0.00098 2.06106 A41 2.10234 0.00007 -0.00010 0.00052 0.00042 2.10276 A42 2.11789 0.00000 -0.00009 0.00070 0.00060 2.11850 A43 2.24022 -0.00032 -0.00015 -0.00049 -0.00064 2.23958 A44 2.03678 0.00015 0.00013 -0.00008 0.00005 2.03683 A45 2.00617 0.00017 0.00002 0.00057 0.00058 2.00676 A46 1.95948 0.00014 0.00007 0.00010 0.00017 1.95965 A47 2.19292 -0.00020 -0.00011 -0.00013 -0.00024 2.19268 A48 2.12990 0.00005 0.00003 -0.00002 0.00001 2.12991 A49 1.94979 0.00000 0.00002 -0.00005 -0.00003 1.94975 A50 2.09919 0.00004 -0.00004 0.00039 0.00035 2.09955 A51 2.23417 -0.00004 0.00002 -0.00033 -0.00030 2.23387 A52 1.99914 0.00010 0.00001 0.00018 0.00019 1.99934 A53 2.09389 -0.00007 -0.00000 -0.00015 -0.00015 2.09374 A54 2.19011 -0.00003 -0.00001 -0.00004 -0.00005 2.19006 A55 2.12381 0.00001 -0.00004 0.00023 0.00019 2.12400 A56 2.08412 -0.00000 0.00002 -0.00012 -0.00010 2.08402 A57 2.07526 -0.00001 0.00002 -0.00011 -0.00009 2.07517 A58 2.10814 -0.00000 -0.00001 0.00002 0.00001 2.10814 A59 2.10554 -0.00001 0.00002 -0.00015 -0.00013 2.10541 A60 2.06949 0.00002 -0.00001 0.00013 0.00012 2.06961 A61 2.09177 0.00004 -0.00002 0.00023 0.00021 2.09198 A62 2.09974 -0.00002 -0.00002 0.00003 0.00001 2.09975 A63 2.09168 -0.00003 0.00004 -0.00026 -0.00023 2.09145 A64 2.09124 -0.00005 0.00004 -0.00034 -0.00030 2.09094 A65 2.09455 0.00010 -0.00001 0.00036 0.00035 2.09490 A66 2.09739 -0.00005 -0.00003 -0.00002 -0.00004 2.09734 A67 2.09229 0.00002 -0.00003 0.00021 0.00018 2.09247 A68 2.09123 -0.00003 0.00004 -0.00029 -0.00025 2.09097 A69 2.09966 0.00001 -0.00001 0.00008 0.00007 2.09974 A70 2.10767 -0.00000 0.00000 -0.00001 -0.00001 2.10767 A71 2.07736 -0.00002 0.00003 -0.00023 -0.00020 2.07716 A72 2.09815 0.00002 -0.00003 0.00023 0.00020 2.09836 A73 3.14512 -0.00038 -0.00046 -0.01582 -0.01627 3.12885 A74 3.14192 -0.00003 -0.00006 -0.00113 -0.00119 3.14073 D1 -0.00832 0.00013 0.00063 0.00360 0.00422 -0.00409 D2 3.08857 0.00006 0.00040 0.00240 0.00279 3.09136 D3 0.00190 -0.00013 -0.00067 -0.00342 -0.00409 -0.00218 D4 3.13443 -0.00004 -0.00021 -0.00125 -0.00145 3.13298 D5 -2.92312 0.00003 -0.00040 0.00291 0.00251 -2.92062 D6 -0.83021 0.00006 -0.00034 0.00330 0.00296 -0.82725 D7 1.25738 -0.00004 -0.00030 0.00231 0.00201 1.25939 D8 0.00161 0.00008 0.00019 0.00175 0.00194 0.00355 D9 3.13763 -0.00002 -0.00002 -0.00049 -0.00051 3.13712 D10 -0.00409 -0.00004 -0.00007 -0.00072 -0.00078 -0.00488 D11 3.13574 -0.00004 -0.00001 -0.00117 -0.00118 3.13456 D12 -0.00394 0.00006 0.00016 0.00140 0.00157 -0.00237 D13 -3.12078 0.00005 0.00012 0.00113 0.00125 -3.11953 D14 0.00144 -0.00009 -0.00022 -0.00198 -0.00220 -0.00076 D15 -3.13468 0.00001 -0.00002 0.00022 0.00020 -3.13448 D16 0.00533 -0.00002 -0.00006 -0.00044 -0.00050 0.00483 D17 -3.13458 -0.00001 -0.00012 -0.00001 -0.00013 -3.13471 D18 3.11936 -0.00000 -0.00001 -0.00014 -0.00015 3.11922 D19 -0.02055 -0.00000 -0.00006 0.00029 0.00023 -0.02032 D20 1.79852 0.00002 0.00016 -0.00044 -0.00028 1.79823 D21 -0.31662 0.00002 0.00005 0.00010 0.00015 -0.31647 D22 -2.39079 -0.00003 0.00009 -0.00055 -0.00046 -2.39125 D23 -1.31281 0.00001 0.00011 -0.00076 -0.00066 -1.31347 D24 2.85524 0.00001 -0.00001 -0.00022 -0.00023 2.85501 D25 0.78107 -0.00004 0.00004 -0.00087 -0.00084 0.78023 D26 0.01268 -0.00009 -0.00041 -0.00277 -0.00318 0.00950 D27 -3.08606 -0.00002 -0.00018 -0.00162 -0.00180 -3.08786 D28 -0.01149 -0.00000 -0.00011 0.00013 0.00002 -0.01147 D29 3.13874 0.00003 0.00012 0.00097 0.00109 3.13984 D30 1.12442 0.00005 0.00015 -0.00102 -0.00087 1.12355 D31 -0.97813 -0.00005 0.00021 -0.00201 -0.00180 -0.97993 D32 -3.04339 -0.00003 -0.00014 -0.00057 -0.00071 -3.04411 D33 -3.06711 0.00006 0.00027 -0.00140 -0.00113 -3.06824 D34 1.11353 -0.00004 0.00032 -0.00239 -0.00207 1.11146 D35 -0.95174 -0.00002 -0.00002 -0.00095 -0.00097 -0.95271 D36 -0.98373 0.00006 0.00024 -0.00116 -0.00093 -0.98466 D37 -3.08628 -0.00004 0.00029 -0.00215 -0.00186 -3.08814 D38 1.13165 -0.00002 -0.00005 -0.00072 -0.00077 1.13087 D39 -0.04631 -0.00007 -0.00062 0.00136 0.00074 -0.04558 D40 -3.13273 -0.00006 -0.00065 0.00237 0.00172 -3.13101 D41 1.98649 -0.00005 -0.00070 0.00231 0.00161 1.98810 D42 -1.09993 -0.00003 -0.00073 0.00332 0.00260 -1.09733 D43 -2.18760 0.00005 -0.00044 0.00171 0.00128 -2.18633 D44 1.00916 0.00007 -0.00046 0.00272 0.00226 1.01143 D45 0.12703 -0.00003 -0.00014 -0.00095 -0.00109 0.12594 D46 -3.00930 -0.00003 -0.00028 -0.00025 -0.00052 -3.00983 D47 -1.91396 -0.00001 0.00008 -0.00179 -0.00171 -1.91567 D48 1.23289 -0.00001 -0.00005 -0.00109 -0.00114 1.23175 D49 2.26277 -0.00002 -0.00022 -0.00090 -0.00111 2.26166 D50 -0.87357 -0.00002 -0.00035 -0.00019 -0.00054 -0.87411 D51 -3.10804 0.00001 -0.00009 0.00076 0.00067 -3.10737 D52 -0.02731 -0.00004 0.00010 -0.00176 -0.00166 -0.02898 D53 -0.01985 -0.00001 -0.00006 -0.00026 -0.00032 -0.02017 D54 3.06088 -0.00006 0.00013 -0.00278 -0.00265 3.05823 D55 0.05705 -0.00002 0.00031 -0.00226 -0.00194 0.05510 D56 -3.13006 -0.00002 0.00001 -0.00101 -0.00100 -3.13106 D57 -3.03038 -0.00002 0.00029 -0.00131 -0.00102 -3.03139 D58 0.06570 -0.00001 -0.00001 -0.00006 -0.00007 0.06563 D59 -3.13571 -0.00002 -0.00006 -0.00041 -0.00046 -3.13617 D60 -0.05568 0.00002 0.00004 0.00066 0.00070 -0.05498 D61 0.06458 0.00003 -0.00023 0.00199 0.00175 0.06633 D62 -3.13858 0.00007 -0.00014 0.00305 0.00291 -3.13566 D63 -3.11919 0.00003 0.00014 0.00043 0.00056 -3.11863 D64 0.08670 0.00002 0.00006 0.00015 0.00020 0.08691 D65 0.08473 -0.00001 0.00004 -0.00067 -0.00063 0.08411 D66 -2.99256 -0.00003 -0.00004 -0.00095 -0.00099 -2.99354 D67 -0.03841 -0.00000 -0.00011 0.00032 0.00021 -0.03820 D68 3.03584 0.00001 -0.00003 0.00063 0.00060 3.03643 D69 3.05869 0.00002 -0.00021 0.00127 0.00106 3.05975 D70 -0.03634 0.00002 0.00010 0.00003 0.00013 -0.03621 D71 0.06598 0.00002 0.00003 0.00081 0.00083 0.06681 D72 -3.12442 -0.00004 -0.00023 -0.00050 -0.00073 -3.12515 D73 -3.08080 0.00002 0.00016 0.00011 0.00027 -3.08052 D74 0.01199 -0.00004 -0.00009 -0.00120 -0.00129 0.01070 D75 0.00490 0.00010 0.00060 0.00270 0.00330 0.00820 D76 3.13730 0.00007 0.00036 0.00180 0.00216 3.13946 D77 -3.12676 0.00001 0.00010 0.00031 0.00041 -3.12635 D78 0.00565 -0.00002 -0.00015 -0.00058 -0.00073 0.00491 D79 -3.07995 -0.00003 -0.00013 -0.00112 -0.00125 -3.08120 D80 0.06116 -0.00002 -0.00011 -0.00096 -0.00107 0.06009 D81 0.07129 0.00001 0.00013 -0.00018 -0.00005 0.07124 D82 -3.07078 0.00001 0.00015 -0.00003 0.00012 -3.07066 D83 -3.13930 0.00000 0.00000 0.00007 0.00007 -3.13922 D84 0.00778 0.00000 -0.00000 0.00011 0.00011 0.00789 D85 0.00277 -0.00000 -0.00002 -0.00009 -0.00010 0.00267 D86 -3.13334 -0.00000 -0.00002 -0.00004 -0.00007 -3.13341 D87 3.13955 -0.00000 -0.00001 -0.00011 -0.00011 3.13943 D88 -0.00106 -0.00001 -0.00001 -0.00019 -0.00020 -0.00126 D89 -0.00251 0.00000 0.00002 0.00004 0.00006 -0.00245 D90 3.14006 -0.00000 0.00001 -0.00004 -0.00003 3.14004 D91 -0.00106 0.00000 0.00001 0.00006 0.00006 -0.00100 D92 -3.14068 0.00000 0.00000 0.00005 0.00005 -3.14063 D93 3.13516 0.00000 0.00001 0.00001 0.00003 3.13519 D94 -0.00446 0.00000 0.00001 0.00001 0.00001 -0.00444 D95 -0.00095 0.00000 0.00001 0.00002 0.00002 -0.00092 D96 3.14158 0.00000 0.00000 -0.00001 -0.00000 3.14157 D97 3.13868 0.00000 0.00001 0.00003 0.00004 3.13872 D98 -0.00198 0.00000 0.00001 0.00000 0.00001 -0.00197 D99 0.00120 -0.00000 -0.00001 -0.00006 -0.00007 0.00113 D100 -3.14096 -0.00000 -0.00000 -0.00002 -0.00002 -3.14099 D101 -3.14132 -0.00000 -0.00000 -0.00004 -0.00004 -3.14136 D102 -0.00030 0.00000 0.00000 0.00000 0.00001 -0.00030 D103 0.00054 0.00000 -0.00000 0.00003 0.00003 0.00057 D104 3.14114 0.00000 0.00000 0.00011 0.00011 3.14126 D105 -3.14047 -0.00000 -0.00001 -0.00001 -0.00002 -3.14049 D106 0.00013 0.00000 -0.00000 0.00007 0.00007 0.00020 Item Value Threshold Converged? Maximum Force 0.000482 0.000002 NO RMS Force 0.000099 0.000001 NO Maximum Displacement 0.029444 0.000006 NO RMS Displacement 0.003839 0.000004 NO Predicted change in Energy=-7.757031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179138 5.323695 7.732090 2 9 0 -0.347084 7.446123 1.382929 3 9 0 2.918469 10.180174 4.809996 4 8 0 2.683103 5.922056 5.013892 5 1 0 1.732305 5.737042 4.990279 6 7 0 5.239340 6.057469 1.640047 7 7 0 4.965617 8.135026 2.517009 8 7 0 4.760492 7.180219 3.468770 9 7 0 1.864253 7.709265 8.758622 10 7 0 -0.068478 9.163135 15.994725 11 6 0 5.247290 7.408771 1.446612 12 6 0 4.925769 5.953528 2.920849 13 6 0 4.391992 7.544996 4.821349 14 6 0 2.878539 7.325134 5.120158 15 6 0 1.986859 8.113961 4.087750 16 6 0 1.178883 7.418643 3.177888 17 6 0 0.431674 8.134200 2.248738 18 6 0 0.411673 9.534411 2.235938 19 6 0 1.243153 10.192997 3.117994 20 6 0 2.026462 9.509305 4.005978 21 6 0 2.524223 7.835670 6.467037 22 6 0 2.182887 7.111094 7.598510 23 6 0 1.747851 5.482563 9.373023 24 6 0 1.628955 6.826679 9.749894 25 6 0 1.266913 7.310077 11.096896 26 6 0 1.083925 6.426340 12.173993 27 6 0 0.740670 6.901538 13.432951 28 6 0 0.574195 8.281453 13.638391 29 6 0 0.757136 9.174005 12.568378 30 6 0 1.099971 8.688808 11.313569 31 6 0 0.219965 8.775766 14.936114 32 1 0 5.473265 7.868787 0.494509 33 1 0 4.806672 5.041266 3.486133 34 1 0 1.159227 6.337192 3.134794 35 1 0 -0.293187 10.045731 1.583049 36 1 0 2.523547 8.911995 6.595289 37 1 0 1.595284 4.604485 9.984003 38 1 0 1.213029 5.357999 12.040200 39 1 0 0.602273 6.212753 14.258728 40 1 0 0.629221 10.239002 12.727022 41 1 0 1.242028 9.371923 10.484811 42 1 0 4.644220 8.594337 4.955360 43 1 0 4.963279 6.936389 5.526730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.155301 0.000000 3 F 5.715823 5.466595 0.000000 4 O 2.828536 4.968773 4.269490 0.000000 5 H 2.808565 4.500866 4.602273 0.968920 0.000000 6 N 6.856839 5.762170 5.694885 4.235034 4.860661 7 N 6.547145 5.475903 3.692050 4.042466 4.724585 8 N 5.318456 5.523474 3.767183 2.878528 3.683432 9 N 2.616079 7.704551 4.775815 4.229378 4.255289 10 N 9.384254 14.714970 11.621290 11.775164 11.665280 11 C 7.298515 5.594861 4.941299 4.637980 5.263780 12 C 5.575725 5.691750 5.046055 3.067796 3.811512 13 C 4.278238 5.855882 3.019199 2.364596 3.220431 14 C 3.364091 4.938235 2.872116 1.420604 1.962845 15 C 4.593883 3.634467 2.378818 2.479302 2.555211 16 C 5.111758 2.356100 3.649108 2.805951 2.533539 17 C 6.404663 1.352604 4.114633 4.196259 3.867047 18 C 7.145750 2.379976 3.650590 5.091712 4.873447 19 C 6.773186 3.617267 2.381117 4.889665 4.858010 20 C 5.605939 4.095221 1.375567 3.783573 3.909648 21 C 2.833630 5.851863 2.897916 2.408068 2.685552 22 C 1.792387 6.719111 4.211430 2.888647 2.982266 23 C 1.704086 8.490343 6.652752 4.479941 4.390153 24 C 2.575499 8.619428 6.108303 4.935513 4.883843 25 C 4.012454 9.848078 7.105646 6.398057 6.323115 26 C 4.705935 10.933198 8.466716 7.353824 7.245776 27 C 6.087578 12.111268 9.478798 8.695573 8.580099 28 C 6.797689 12.318396 9.329594 9.186742 9.088734 29 C 6.343237 11.371857 8.116417 8.447176 8.378022 30 C 5.031459 10.112163 6.915748 7.060252 7.006908 31 C 8.225151 13.630052 10.573199 10.614198 10.509074 32 H 8.349332 5.902914 5.522040 5.656818 6.225036 33 H 5.001185 6.063663 5.632611 2.760324 3.492606 34 H 4.816899 2.562759 4.546399 2.454698 2.032591 35 H 8.137611 2.607857 4.554777 6.134630 5.854626 36 H 3.779792 6.128458 2.225199 3.386149 3.644509 37 H 2.435007 9.264241 7.720717 5.255601 5.122376 38 H 4.415241 10.971401 8.856509 7.200575 7.079174 39 H 6.773030 12.969529 10.506366 9.480578 9.349193 40 H 7.177174 11.723557 8.241566 9.074515 9.018959 41 H 4.984355 9.438126 5.972206 6.626404 6.606255 42 H 4.948127 6.244500 2.348239 3.315191 4.079780 43 H 3.900748 6.755063 3.900910 2.547760 3.487895 6 7 8 9 10 6 N 0.000000 7 N 2.271614 0.000000 8 N 2.198656 1.363664 0.000000 9 N 8.049457 6.982654 6.053976 0.000000 10 N 15.616494 14.423867 13.570205 7.629572 0.000000 11 C 1.365100 1.323834 2.092445 8.062302 15.587904 12 C 1.322718 2.218921 1.353626 6.821663 14.358632 13 C 3.612675 2.446868 1.448560 4.681727 12.139131 14 C 4.392212 3.433395 2.507954 3.796676 11.415751 15 C 4.560597 3.367591 2.991329 4.689974 12.128530 16 C 4.550281 3.910155 3.601302 5.630168 12.995018 17 C 5.272283 4.541872 4.597523 6.679180 13.793514 18 C 5.979179 4.772387 5.096501 6.927233 13.772169 19 C 5.937712 4.295714 4.644518 6.194464 12.984268 20 C 5.275925 3.569916 3.631550 5.084691 12.175330 21 C 5.816673 4.653250 3.797384 2.388075 9.962987 22 C 6.779035 5.883339 4.868633 1.343576 8.931738 23 C 8.504113 8.024619 6.842387 2.312843 7.790545 24 C 8.910453 8.072156 7.027378 1.347941 6.880278 25 C 10.333498 9.379520 8.391083 2.446158 5.404242 26 C 11.329941 10.547250 9.479789 3.730894 4.839015 27 C 12.650023 11.769854 10.748095 4.874855 3.511727 28 C 13.064071 11.957891 11.052557 5.079744 2.596671 29 C 12.216029 10.946268 10.139276 4.229114 3.524431 30 C 10.845983 9.624414 8.787271 2.841018 4.848039 31 C 14.469577 13.310369 12.436323 6.480934 1.163577 32 H 2.155887 2.102165 3.135027 9.019200 16.511903 33 H 2.151256 3.245892 2.139522 6.601151 14.043567 34 H 4.354289 4.254699 3.713670 5.831560 13.223881 35 H 6.820435 5.672573 6.107927 7.848724 14.440425 36 H 6.330740 4.816611 4.216408 2.561491 9.753516 37 H 9.220190 8.920754 7.687731 3.348666 7.725165 38 H 11.174239 10.605892 9.453803 4.089169 5.635565 39 H 13.444613 12.672879 11.603878 5.838091 3.488316 40 H 12.714536 11.290500 10.589561 4.865498 3.510293 41 H 10.256410 8.881491 8.149110 2.476150 5.667466 42 H 4.216772 2.501963 2.055043 4.793367 12.016681 43 H 3.994373 3.239623 2.082253 4.543834 11.826069 11 12 13 14 15 11 C 0.000000 12 C 2.096302 0.000000 13 C 3.484098 2.535664 0.000000 14 C 4.371832 3.302940 1.558258 0.000000 15 C 4.254798 3.829663 2.578091 1.575820 0.000000 16 C 4.421464 4.031350 3.611233 2.582632 1.401478 17 C 4.935566 5.040233 4.759161 3.858340 2.408521 18 C 5.340840 5.802490 5.146364 4.391476 2.815688 19 C 5.155438 5.619041 4.452922 3.861061 2.411621 20 C 4.619126 4.714556 3.181049 2.595773 1.398300 21 C 5.727303 4.678176 2.506261 1.483330 2.455038 22 C 6.879319 5.544716 3.575058 2.583016 3.656447 23 C 8.876054 7.207740 5.653570 4.770784 5.908933 24 C 9.076104 7.633297 5.695692 4.821241 5.817651 25 C 10.439402 9.059536 7.014542 6.190231 7.091733 26 C 11.548830 10.030154 8.139784 7.333830 8.309674 27 C 12.815585 11.354209 9.375814 8.593744 9.505564 28 C 13.085827 11.799201 9.636295 8.876083 9.656005 29 C 12.123168 10.991987 8.711045 7.962076 8.634637 30 C 10.779405 9.620615 7.368489 6.586444 7.302704 31 C 14.460613 13.208944 11.010407 10.272552 11.011217 32 H 1.081286 3.139283 4.471637 5.331490 5.012636 33 H 3.155767 1.079792 2.867652 3.406434 4.213638 34 H 4.550879 3.792072 3.841098 2.806018 2.179451 35 H 6.137512 6.765600 6.220222 5.474727 3.899214 36 H 6.015590 5.293836 2.916613 2.195485 2.685636 37 H 9.699907 7.924657 6.566672 5.718886 6.872812 38 H 11.519767 9.864160 8.185388 7.384478 8.451958 39 H 13.680532 12.137022 10.256752 9.483261 10.439371 40 H 12.513369 11.531983 9.160556 8.450706 8.999778 41 H 10.078944 9.081239 6.733108 5.970512 6.561984 42 H 3.752409 3.345501 1.087517 2.180749 2.836385 43 H 4.117180 2.785326 1.092856 2.159297 3.509475 16 17 18 19 20 16 C 0.000000 17 C 1.390562 0.000000 18 C 2.439745 1.400413 0.000000 19 C 2.775745 2.377551 1.379535 0.000000 20 C 2.403122 2.742655 2.396084 1.367306 0.000000 21 C 3.578037 4.718254 5.025016 4.291180 3.017554 22 C 4.543623 5.721324 6.145474 5.518719 4.322288 23 C 6.515507 7.714851 8.315097 7.846547 6.715463 24 C 6.613944 7.707816 8.079178 7.447351 6.351934 25 C 7.920241 8.925620 9.175820 8.483789 7.462883 26 C 9.051166 10.092220 10.434413 9.809393 8.781203 27 C 10.277439 11.256178 11.507101 10.839028 9.865167 28 C 10.513431 11.391497 11.472239 10.713556 9.818355 29 C 9.562451 10.376998 10.344494 9.517579 8.662465 30 C 8.234613 9.106337 9.142876 8.333699 7.411645 31 C 11.875066 12.705350 12.724259 11.946691 11.102674 32 H 5.083784 5.344661 5.605942 5.493493 5.186730 33 H 4.348309 5.498908 6.408382 6.274913 5.288023 34 H 1.082487 2.131587 3.404261 3.856755 3.401964 35 H 3.407652 2.150004 1.088365 2.176714 3.396927 36 H 3.964448 4.886041 4.883785 3.920709 2.703405 37 H 7.376725 8.581794 9.259461 8.859884 7.744672 38 H 9.098791 10.207376 10.686822 10.148098 9.079853 39 H 11.161168 12.163919 12.474663 11.847744 10.863446 40 H 9.972087 10.689418 10.516968 9.628731 8.862355 41 H 7.563757 8.367886 8.292153 7.412433 6.527594 42 H 4.068197 5.028228 5.117954 4.183167 2.931066 43 H 4.480098 5.719740 6.188389 5.499713 4.190165 21 22 23 24 25 21 C 0.000000 22 C 1.386273 0.000000 23 C 3.818982 2.447502 0.000000 24 C 3.549185 2.239684 1.401005 0.000000 25 C 4.826248 3.621782 2.557898 1.476198 0.000000 26 C 6.052274 4.755171 3.029348 2.516662 1.405210 27 C 7.251043 6.013701 4.417117 3.789402 2.429195 28 C 7.445110 6.359072 5.234942 4.283608 2.807602 29 C 6.491540 5.566682 4.981822 3.770127 2.428860 30 C 5.123008 4.178941 3.803350 2.488459 1.405602 31 C 8.827154 7.775900 6.642861 5.716736 4.240748 32 H 6.661009 7.865591 9.919717 10.076054 11.419989 33 H 4.680177 5.299065 6.648805 7.247089 8.694890 34 H 3.900319 4.644520 6.323952 6.649796 8.022042 35 H 6.056031 7.136443 9.255919 8.986339 10.021527 36 H 1.083939 2.089437 4.480906 3.885920 4.940621 37 H 4.865442 3.509834 1.080552 2.234745 2.943906 38 H 6.238448 4.872635 2.723120 2.752366 2.168717 39 H 8.187686 6.903902 5.071059 4.664822 3.412191 40 H 6.968102 6.204782 5.926580 4.637532 3.412120 41 H 4.488497 3.785141 4.076647 2.677327 2.150925 42 H 2.712035 3.904409 6.130892 5.933295 7.125587 43 H 2.764395 3.471797 5.219824 5.381902 6.695484 26 27 28 29 30 26 C 0.000000 27 C 1.388745 0.000000 28 C 2.417794 1.405021 0.000000 29 C 2.794994 2.431433 1.405364 0.000000 30 C 2.420609 2.795570 2.418094 1.388343 0.000000 31 C 3.727672 2.458325 1.433146 2.460350 3.728914 32 H 12.560147 13.810732 14.033276 13.027807 11.698299 33 H 9.552811 10.905604 11.466518 10.768726 9.397497 34 H 9.039952 10.322098 10.698036 9.859091 8.510345 35 H 11.276725 12.303454 12.214594 11.069803 9.922961 36 H 6.274786 7.346714 7.335043 6.234312 4.933412 37 H 2.894253 4.231083 5.283680 5.316202 4.323745 38 H 1.084400 2.131993 3.392478 3.879268 3.411021 39 H 2.150285 1.084199 2.159890 3.413251 3.879757 40 H 3.879302 3.413124 2.160005 1.084319 2.150013 41 H 3.399234 3.878877 3.402969 2.148381 1.083359 42 H 8.335741 9.485400 9.594688 8.567582 7.279934 43 H 7.713342 8.963257 9.320532 8.501963 7.175209 31 32 33 34 35 31 C 0.000000 32 H 15.394146 0.000000 33 H 12.887453 4.170016 0.000000 34 H 12.087183 5.284677 3.886736 0.000000 35 H 13.423132 6.259071 7.394252 4.274422 0.000000 36 H 8.654156 6.856284 5.464618 4.523936 5.860196 37 H 6.619252 10.758480 7.261274 7.078423 10.185750 38 H 4.588423 12.560121 9.283677 8.959239 11.558353 39 H 2.678441 14.694310 11.623174 11.138563 13.272770 40 H 2.681163 13.368510 11.395683 10.368986 11.183753 41 H 4.605878 10.953032 8.968990 7.952307 9.058271 42 H 10.918901 4.594881 3.848290 4.533690 6.152806 43 H 10.696674 5.143219 2.789275 4.533344 7.269874 36 37 38 39 40 36 H 0.000000 37 H 5.558749 0.000000 38 H 6.632903 2.223027 0.000000 39 H 8.348982 4.673957 2.454688 0.000000 40 H 6.553440 6.340758 4.963542 4.307845 0.000000 41 H 4.120948 4.806668 4.304842 4.963073 2.480901 42 H 2.699542 7.106488 8.511281 10.419306 8.900779 43 H 3.316192 6.053796 7.679907 9.787227 9.029702 41 42 43 41 H 0.000000 42 H 6.538683 0.000000 43 H 6.660488 1.782429 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101247 0.0577595 0.0545985 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1306302976 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.002868 -0.000872 0.000106 Rot= 1.000000 -0.000018 -0.000011 -0.000093 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 37935408. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1996. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2934 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1996. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 945 576. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73870533 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000077194 -0.000085877 -0.000152164 2 9 0.000079790 0.000057724 0.000094095 3 9 -0.000049674 0.000131414 -0.000085443 4 8 -0.000053833 -0.000181110 0.000093027 5 1 0.000051769 0.000005745 -0.000025370 6 7 -0.000113800 -0.000110036 0.000085875 7 7 -0.000114704 0.000144007 -0.000034397 8 7 0.000009461 -0.000010079 0.000040217 9 7 -0.000024331 0.000015013 -0.000089699 10 7 0.000022817 0.000420511 -0.000133932 11 6 0.000098083 -0.000036145 0.000213490 12 6 0.000059021 -0.000059282 -0.000222602 13 6 0.000087920 0.000013553 -0.000078186 14 6 0.000130831 0.000271199 -0.000172832 15 6 -0.000074372 -0.000262552 -0.000014534 16 6 0.000039441 0.000058792 0.000050447 17 6 -0.000079305 -0.000200175 -0.000087208 18 6 0.000048031 0.000236482 0.000037129 19 6 0.000032874 -0.000196549 -0.000003141 20 6 -0.000103717 0.000287940 -0.000007262 21 6 -0.000057034 0.000014372 0.000149330 22 6 0.000031752 0.000086609 0.000074598 23 6 0.000073142 0.000044763 0.000137490 24 6 -0.000019209 -0.000095854 -0.000085270 25 6 0.000000274 -0.000022434 0.000008464 26 6 -0.000023354 0.000028124 0.000075237 27 6 0.000002322 -0.000109052 0.000041067 28 6 0.000010174 0.000558599 -0.000148322 29 6 0.000044496 -0.000089853 -0.000123947 30 6 -0.000023560 0.000146524 0.000042215 31 6 -0.000034109 -0.000918281 0.000261487 32 1 -0.000014681 -0.000007459 0.000037669 33 1 0.000009885 0.000011455 -0.000019682 34 1 0.000006033 -0.000023196 -0.000018595 35 1 0.000006180 -0.000000462 0.000019327 36 1 0.000020453 -0.000065875 0.000026105 37 1 0.000004943 0.000026172 -0.000002028 38 1 -0.000007157 0.000016594 0.000018586 39 1 0.000003546 0.000001105 -0.000010409 40 1 0.000004569 0.000000713 -0.000014429 41 1 -0.000003688 -0.000020343 0.000017854 42 1 0.000004418 -0.000078806 0.000034418 43 1 -0.000008502 -0.000003991 -0.000028671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918281 RMS 0.000136405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000971129 RMS 0.000093831 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= 2.17D-06 DEPred=-7.76D-06 R=-2.79D-01 Trust test=-2.79D-01 RLast= 2.19D-02 DXMaxT set to 9.26D-02 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00833 0.01009 0.01071 0.01079 Eigenvalues --- 0.01219 0.01392 0.01491 0.01596 0.01622 Eigenvalues --- 0.01651 0.01732 0.01759 0.01938 0.01978 Eigenvalues --- 0.02020 0.02021 0.02068 0.02085 0.02093 Eigenvalues --- 0.02095 0.02129 0.02130 0.02152 0.02158 Eigenvalues --- 0.02162 0.02166 0.02186 0.02236 0.02249 Eigenvalues --- 0.02265 0.02393 0.02415 0.02448 0.02474 Eigenvalues --- 0.03251 0.04296 0.05160 0.05565 0.06946 Eigenvalues --- 0.07232 0.07945 0.09481 0.11943 0.12992 Eigenvalues --- 0.15689 0.15976 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16015 0.16025 Eigenvalues --- 0.16288 0.17030 0.19726 0.21936 0.22215 Eigenvalues --- 0.22546 0.22958 0.23485 0.23547 0.23673 Eigenvalues --- 0.23686 0.23908 0.24663 0.24931 0.24964 Eigenvalues --- 0.24981 0.24995 0.24999 0.25204 0.25505 Eigenvalues --- 0.25941 0.26392 0.27080 0.28681 0.32937 Eigenvalues --- 0.33306 0.34352 0.34539 0.34999 0.35004 Eigenvalues --- 0.35137 0.35322 0.35376 0.35397 0.35540 Eigenvalues --- 0.35604 0.35803 0.35877 0.35925 0.36268 Eigenvalues --- 0.38669 0.40561 0.41140 0.41441 0.41880 Eigenvalues --- 0.42972 0.43255 0.43619 0.44779 0.44856 Eigenvalues --- 0.45130 0.45704 0.46085 0.46154 0.47623 Eigenvalues --- 0.47904 0.48866 0.50303 0.50518 0.51518 Eigenvalues --- 0.52267 0.52575 0.53267 0.54752 0.55174 Eigenvalues --- 0.58443 0.62131 1.25558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.61322833D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51339 0.54310 -0.05650 Iteration 1 RMS(Cart)= 0.00228756 RMS(Int)= 0.00001374 Iteration 2 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38712 0.00006 -0.00008 0.00026 0.00018 3.38730 R2 3.22026 0.00008 -0.00011 0.00035 0.00024 3.22050 R3 2.55605 -0.00014 0.00012 -0.00032 -0.00020 2.55585 R4 2.59945 -0.00002 -0.00025 0.00020 -0.00005 2.59939 R5 1.83099 -0.00005 -0.00028 0.00042 0.00013 1.83113 R6 2.68455 0.00017 -0.00009 0.00034 0.00025 2.68480 R7 2.57966 0.00004 0.00008 -0.00009 -0.00001 2.57965 R8 2.49958 -0.00022 -0.00009 -0.00002 -0.00011 2.49947 R9 2.57695 -0.00005 -0.00022 0.00031 0.00009 2.57704 R10 2.50168 -0.00005 -0.00002 -0.00002 -0.00003 2.50165 R11 2.55798 0.00011 -0.00001 0.00012 0.00011 2.55809 R12 2.73738 -0.00009 0.00009 -0.00024 -0.00015 2.73723 R13 2.53899 -0.00008 -0.00004 -0.00005 -0.00009 2.53890 R14 2.54724 0.00001 0.00021 -0.00023 -0.00003 2.54721 R15 2.19884 0.00001 0.00003 -0.00004 -0.00001 2.19883 R16 2.04334 -0.00004 -0.00011 0.00012 0.00002 2.04335 R17 2.04051 -0.00002 -0.00009 0.00011 0.00003 2.04054 R18 2.94468 -0.00001 0.00008 -0.00013 -0.00006 2.94462 R19 2.05511 -0.00007 -0.00007 0.00005 -0.00002 2.05509 R20 2.06520 -0.00002 -0.00009 0.00013 0.00004 2.06524 R21 2.97787 0.00011 0.00050 -0.00052 -0.00002 2.97785 R22 2.80309 0.00008 -0.00019 0.00033 0.00014 2.80322 R23 2.64841 -0.00004 -0.00007 0.00007 0.00000 2.64841 R24 2.64240 0.00035 0.00011 0.00012 0.00024 2.64264 R25 2.62778 -0.00001 -0.00005 0.00007 0.00002 2.62780 R26 2.04560 0.00002 -0.00007 0.00013 0.00006 2.04567 R27 2.64640 0.00011 0.00005 0.00004 0.00009 2.64649 R28 2.60694 -0.00014 0.00003 -0.00025 -0.00022 2.60672 R29 2.05671 -0.00002 -0.00004 0.00004 -0.00000 2.05671 R30 2.58383 -0.00013 0.00006 -0.00021 -0.00015 2.58368 R31 2.61968 -0.00007 0.00017 -0.00025 -0.00008 2.61959 R32 2.04835 -0.00006 -0.00003 -0.00002 -0.00005 2.04830 R33 2.64752 -0.00006 -0.00005 -0.00004 -0.00009 2.64742 R34 2.04195 -0.00002 -0.00005 0.00006 0.00001 2.04195 R35 2.78961 0.00004 0.00004 -0.00002 0.00002 2.78963 R36 2.65546 0.00003 0.00006 -0.00006 -0.00000 2.65546 R37 2.65620 0.00006 -0.00004 0.00010 0.00007 2.65627 R38 2.62435 -0.00009 0.00004 -0.00013 -0.00009 2.62426 R39 2.04922 -0.00002 -0.00010 0.00015 0.00004 2.04926 R40 2.65510 0.00002 -0.00002 0.00005 0.00003 2.65513 R41 2.04884 -0.00001 -0.00007 0.00010 0.00003 2.04887 R42 2.65575 0.00005 0.00002 0.00000 0.00002 2.65578 R43 2.70825 -0.00005 -0.00002 -0.00002 -0.00004 2.70822 R44 2.62359 -0.00008 0.00003 -0.00009 -0.00007 2.62352 R45 2.04907 -0.00000 -0.00007 0.00012 0.00004 2.04911 R46 2.04725 -0.00003 -0.00004 0.00004 -0.00000 2.04725 A1 1.55012 -0.00006 0.00013 -0.00028 -0.00015 1.54997 A2 1.90225 0.00001 0.00030 -0.00049 -0.00019 1.90206 A3 1.78890 -0.00007 -0.00062 0.00078 0.00016 1.78906 A4 1.78464 -0.00015 -0.00069 0.00080 0.00011 1.78475 A5 1.91096 0.00006 0.00037 -0.00047 -0.00010 1.91086 A6 2.11022 -0.00009 -0.00019 0.00011 -0.00007 2.11015 A7 2.26169 0.00003 -0.00019 0.00036 0.00017 2.26186 A8 1.96586 -0.00004 0.00011 -0.00021 -0.00010 1.96576 A9 2.01224 0.00015 0.00079 -0.00092 -0.00014 2.01210 A10 2.14972 -0.00006 -0.00037 0.00045 0.00008 2.14979 A11 2.12120 -0.00008 -0.00041 0.00047 0.00006 2.12126 A12 1.92803 0.00001 0.00014 -0.00019 -0.00004 1.92799 A13 2.21362 -0.00002 -0.00004 0.00002 -0.00002 2.21360 A14 2.14153 0.00001 -0.00010 0.00016 0.00006 2.14159 A15 1.97208 -0.00009 0.00006 -0.00018 -0.00012 1.97196 A16 1.87449 0.00005 -0.00006 0.00025 0.00019 1.87467 A17 1.90653 0.00001 -0.00006 0.00001 -0.00005 1.90648 A18 1.91535 0.00004 0.00009 0.00001 0.00009 1.91544 A19 1.88112 0.00002 0.00012 -0.00025 -0.00013 1.88099 A20 1.91407 -0.00002 -0.00016 0.00018 0.00002 1.91409 A21 1.83240 -0.00008 -0.00014 -0.00013 -0.00028 1.83212 A22 1.94717 -0.00002 -0.00026 0.00011 -0.00015 1.94703 A23 1.95519 -0.00006 0.00030 -0.00092 -0.00062 1.95457 A24 1.93191 0.00011 -0.00003 0.00046 0.00042 1.93234 A25 1.93644 0.00006 -0.00019 0.00063 0.00044 1.93688 A26 1.86234 0.00000 0.00031 -0.00012 0.00019 1.86253 A27 2.09810 -0.00024 -0.00042 0.00023 -0.00019 2.09791 A28 2.11977 0.00033 0.00040 -0.00014 0.00026 2.12003 A29 2.06400 -0.00009 0.00004 -0.00011 -0.00007 2.06393 A30 2.08092 0.00006 0.00014 -0.00003 0.00011 2.08102 A31 2.13172 -0.00002 -0.00024 0.00026 0.00002 2.13174 A32 2.06887 -0.00004 0.00015 -0.00031 -0.00016 2.06871 A33 2.06611 -0.00001 -0.00002 0.00005 0.00003 2.06614 A34 2.08812 0.00002 0.00011 -0.00010 0.00000 2.08813 A35 2.12738 -0.00001 -0.00012 0.00010 -0.00002 2.12736 A36 2.05203 -0.00004 -0.00003 -0.00017 -0.00020 2.05184 A37 2.07655 0.00003 -0.00003 0.00018 0.00014 2.07670 A38 2.15270 0.00001 0.00005 0.00001 0.00006 2.15276 A39 2.11978 0.00013 0.00016 0.00024 0.00041 2.12019 A40 2.06106 0.00024 0.00032 -0.00003 0.00030 2.06136 A41 2.10276 -0.00018 -0.00012 0.00002 -0.00010 2.10266 A42 2.11850 -0.00005 -0.00021 -0.00000 -0.00022 2.11828 A43 2.23958 -0.00015 0.00043 -0.00086 -0.00042 2.23916 A44 2.03683 0.00010 -0.00014 0.00042 0.00028 2.03711 A45 2.00676 0.00005 -0.00030 0.00044 0.00014 2.00690 A46 1.95965 0.00006 -0.00014 0.00027 0.00013 1.95978 A47 2.19268 -0.00008 0.00021 -0.00042 -0.00021 2.19247 A48 2.12991 0.00002 -0.00004 0.00011 0.00007 2.12999 A49 1.94975 0.00000 0.00000 0.00000 0.00000 1.94976 A50 2.09955 0.00001 -0.00014 0.00022 0.00009 2.09963 A51 2.23387 -0.00001 0.00013 -0.00022 -0.00009 2.23378 A52 1.99934 0.00004 -0.00011 0.00022 0.00011 1.99945 A53 2.09374 0.00000 0.00007 -0.00015 -0.00007 2.09367 A54 2.19006 -0.00004 0.00004 -0.00008 -0.00004 2.19002 A55 2.12400 -0.00003 -0.00006 0.00006 0.00000 2.12400 A56 2.08402 0.00002 0.00003 -0.00001 0.00002 2.08404 A57 2.07517 0.00000 0.00003 -0.00005 -0.00002 2.07514 A58 2.10814 0.00003 0.00001 0.00004 0.00005 2.10819 A59 2.10541 0.00000 0.00005 -0.00007 -0.00002 2.10539 A60 2.06961 -0.00003 -0.00005 0.00003 -0.00003 2.06959 A61 2.09198 -0.00003 -0.00009 0.00009 0.00000 2.09198 A62 2.09975 0.00001 0.00001 0.00001 0.00001 2.09977 A63 2.09145 0.00002 0.00008 -0.00009 -0.00001 2.09144 A64 2.09094 0.00002 0.00011 -0.00017 -0.00006 2.09088 A65 2.09490 -0.00021 -0.00016 -0.00002 -0.00018 2.09472 A66 2.09734 0.00020 0.00005 0.00019 0.00024 2.09758 A67 2.09247 0.00002 -0.00006 0.00014 0.00007 2.09255 A68 2.09097 0.00001 0.00009 -0.00013 -0.00004 2.09093 A69 2.09974 -0.00002 -0.00003 -0.00000 -0.00003 2.09970 A70 2.10767 -0.00004 0.00000 -0.00005 -0.00005 2.10762 A71 2.07716 0.00001 0.00007 -0.00011 -0.00004 2.07712 A72 2.09836 0.00002 -0.00008 0.00016 0.00008 2.09844 A73 3.12885 0.00097 0.00830 0.00612 0.01443 3.14327 A74 3.14073 0.00004 0.00063 -0.00009 0.00054 3.14127 D1 -0.00409 -0.00006 -0.00259 0.00260 0.00001 -0.00408 D2 3.09136 -0.00004 -0.00169 0.00159 -0.00011 3.09125 D3 -0.00218 0.00006 0.00255 -0.00258 -0.00002 -0.00220 D4 3.13298 0.00002 0.00088 -0.00095 -0.00007 3.13291 D5 -2.92062 -0.00001 -0.00088 0.00141 0.00052 -2.92009 D6 -0.82725 0.00006 -0.00115 0.00193 0.00079 -0.82646 D7 1.25939 0.00000 -0.00072 0.00123 0.00051 1.25990 D8 0.00355 -0.00006 -0.00110 0.00081 -0.00029 0.00326 D9 3.13712 0.00001 0.00027 -0.00029 -0.00002 3.13710 D10 -0.00488 0.00003 0.00044 -0.00028 0.00016 -0.00472 D11 3.13456 0.00002 0.00058 -0.00057 0.00001 3.13457 D12 -0.00237 -0.00004 -0.00090 0.00074 -0.00017 -0.00254 D13 -3.11953 -0.00003 -0.00071 0.00066 -0.00005 -3.11958 D14 -0.00076 0.00006 0.00126 -0.00097 0.00029 -0.00047 D15 -3.13448 -0.00000 -0.00009 0.00011 0.00002 -3.13445 D16 0.00483 0.00001 0.00030 -0.00030 -0.00000 0.00483 D17 -3.13471 0.00001 0.00016 -0.00002 0.00014 -3.13457 D18 3.11922 -0.00001 0.00008 -0.00021 -0.00013 3.11908 D19 -0.02032 0.00000 -0.00006 0.00007 0.00001 -0.02031 D20 1.79823 0.00002 -0.00000 0.00013 0.00013 1.79836 D21 -0.31647 -0.00001 -0.00011 0.00007 -0.00004 -0.31652 D22 -2.39125 -0.00002 0.00015 -0.00030 -0.00015 -2.39140 D23 -1.31347 0.00003 0.00023 0.00004 0.00027 -1.31319 D24 2.85501 0.00000 0.00012 -0.00002 0.00010 2.85511 D25 0.78023 -0.00000 0.00038 -0.00038 -0.00000 0.78023 D26 0.00950 0.00004 0.00189 -0.00189 0.00000 0.00950 D27 -3.08786 0.00003 0.00103 -0.00090 0.00013 -3.08773 D28 -0.01147 0.00000 0.00008 -0.00010 -0.00002 -0.01149 D29 3.13984 -0.00001 -0.00064 0.00068 0.00004 3.13987 D30 1.12355 0.00001 0.00029 0.00015 0.00044 1.12399 D31 -0.97993 0.00003 0.00070 -0.00015 0.00055 -0.97938 D32 -3.04411 -0.00008 0.00046 -0.00069 -0.00023 -3.04433 D33 -3.06824 0.00004 0.00032 0.00034 0.00067 -3.06757 D34 1.11146 0.00005 0.00073 0.00005 0.00078 1.11224 D35 -0.95271 -0.00006 0.00049 -0.00049 -0.00000 -0.95271 D36 -0.98466 0.00004 0.00025 0.00042 0.00067 -0.98399 D37 -3.08814 0.00006 0.00066 0.00012 0.00078 -3.08736 D38 1.13087 -0.00005 0.00042 -0.00042 -0.00000 1.13087 D39 -0.04558 -0.00003 0.00017 -0.00169 -0.00152 -0.04710 D40 -3.13101 -0.00004 -0.00029 -0.00111 -0.00141 -3.13242 D41 1.98810 -0.00008 -0.00019 -0.00150 -0.00169 1.98642 D42 -1.09733 -0.00008 -0.00065 -0.00092 -0.00157 -1.09890 D43 -2.18633 0.00006 -0.00025 -0.00054 -0.00080 -2.18712 D44 1.01143 0.00005 -0.00071 0.00003 -0.00068 1.01075 D45 0.12594 -0.00004 0.00065 -0.00161 -0.00096 0.12498 D46 -3.00983 -0.00004 0.00049 -0.00146 -0.00097 -3.01079 D47 -1.91567 0.00007 0.00076 -0.00127 -0.00051 -1.91618 D48 1.23175 0.00006 0.00060 -0.00112 -0.00051 1.23124 D49 2.26166 -0.00010 0.00072 -0.00212 -0.00139 2.26026 D50 -0.87411 -0.00010 0.00056 -0.00196 -0.00140 -0.87551 D51 -3.10737 -0.00001 -0.00025 0.00026 0.00001 -3.10737 D52 -0.02898 -0.00002 0.00073 -0.00127 -0.00054 -0.02952 D53 -0.02017 0.00001 0.00020 -0.00030 -0.00009 -0.02026 D54 3.05823 0.00000 0.00118 -0.00183 -0.00065 3.05758 D55 0.05510 0.00002 0.00068 -0.00046 0.00022 0.05533 D56 -3.13106 -0.00001 0.00048 -0.00074 -0.00026 -3.13132 D57 -3.03139 0.00001 0.00025 0.00009 0.00034 -3.03105 D58 0.06563 -0.00001 0.00004 -0.00019 -0.00014 0.06549 D59 -3.13617 0.00000 0.00027 -0.00036 -0.00008 -3.13625 D60 -0.05498 0.00000 -0.00037 0.00058 0.00021 -0.05477 D61 0.06633 0.00001 -0.00066 0.00110 0.00044 0.06677 D62 -3.13566 0.00001 -0.00130 0.00203 0.00073 -3.13493 D63 -3.11863 -0.00000 -0.00039 0.00058 0.00020 -3.11843 D64 0.08691 0.00000 -0.00015 0.00033 0.00019 0.08709 D65 0.08411 -0.00000 0.00027 -0.00037 -0.00010 0.08401 D66 -2.99354 0.00000 0.00051 -0.00062 -0.00011 -2.99365 D67 -0.03820 -0.00000 -0.00001 -0.00013 -0.00014 -0.03833 D68 3.03643 -0.00001 -0.00027 0.00014 -0.00012 3.03631 D69 3.05975 -0.00001 -0.00034 0.00012 -0.00022 3.05953 D70 -0.03621 0.00001 -0.00015 0.00041 0.00026 -0.03595 D71 0.06681 -0.00003 -0.00043 0.00021 -0.00022 0.06659 D72 -3.12515 -0.00000 0.00055 -0.00089 -0.00035 -3.12550 D73 -3.08052 -0.00003 -0.00027 0.00006 -0.00021 -3.08074 D74 0.01070 0.00000 0.00071 -0.00105 -0.00034 0.01036 D75 0.00820 -0.00005 -0.00212 0.00215 0.00003 0.00823 D76 3.13946 -0.00004 -0.00135 0.00132 -0.00003 3.13942 D77 -3.12635 -0.00000 -0.00028 0.00036 0.00008 -3.12627 D78 0.00491 0.00001 0.00048 -0.00047 0.00001 0.00493 D79 -3.08120 0.00000 0.00072 -0.00097 -0.00024 -3.08145 D80 0.06009 0.00000 0.00062 -0.00081 -0.00019 0.05990 D81 0.07124 -0.00001 -0.00008 -0.00010 -0.00018 0.07106 D82 -3.07066 -0.00001 -0.00019 0.00006 -0.00013 -3.07078 D83 -3.13922 0.00000 -0.00004 0.00006 0.00002 -3.13920 D84 0.00789 -0.00000 -0.00005 0.00007 0.00002 0.00791 D85 0.00267 -0.00000 0.00007 -0.00010 -0.00003 0.00264 D86 -3.13341 -0.00000 0.00005 -0.00008 -0.00003 -3.13344 D87 3.13943 0.00000 0.00006 -0.00008 -0.00002 3.13942 D88 -0.00126 0.00000 0.00011 -0.00015 -0.00005 -0.00131 D89 -0.00245 0.00000 -0.00004 0.00007 0.00003 -0.00242 D90 3.14004 0.00000 0.00000 0.00000 0.00001 3.14004 D91 -0.00100 0.00000 -0.00004 0.00005 0.00002 -0.00098 D92 -3.14063 -0.00000 -0.00003 0.00003 -0.00000 -3.14063 D93 3.13519 0.00000 -0.00002 0.00004 0.00002 3.13521 D94 -0.00444 0.00000 -0.00001 0.00001 0.00000 -0.00444 D95 -0.00092 -0.00000 -0.00002 0.00001 -0.00001 -0.00093 D96 3.14157 -0.00000 0.00000 -0.00004 -0.00004 3.14153 D97 3.13872 -0.00000 -0.00003 0.00004 0.00001 3.13873 D98 -0.00197 -0.00000 -0.00001 -0.00001 -0.00002 -0.00199 D99 0.00113 0.00000 0.00004 -0.00003 0.00001 0.00115 D100 -3.14099 -0.00000 0.00001 -0.00002 -0.00001 -3.14099 D101 -3.14136 0.00000 0.00002 0.00002 0.00004 -3.14132 D102 -0.00030 0.00000 -0.00000 0.00003 0.00002 -0.00027 D103 0.00057 -0.00000 -0.00001 -0.00001 -0.00002 0.00055 D104 3.14126 -0.00000 -0.00006 0.00006 0.00000 3.14126 D105 -3.14049 0.00000 0.00002 -0.00002 -0.00001 -3.14050 D106 0.00020 0.00000 -0.00003 0.00005 0.00002 0.00022 Item Value Threshold Converged? Maximum Force 0.000971 0.000002 NO RMS Force 0.000094 0.000001 NO Maximum Displacement 0.022250 0.000006 NO RMS Displacement 0.002288 0.000004 NO Predicted change in Energy=-8.052260D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177767 5.324593 7.730677 2 9 0 -0.345063 7.443790 1.382549 3 9 0 2.916121 10.182438 4.810028 4 8 0 2.683746 5.923320 5.015377 5 1 0 1.732837 5.738528 4.991576 6 7 0 5.237926 6.057286 1.640128 7 7 0 4.965833 8.135014 2.516886 8 7 0 4.760523 7.180463 3.468929 9 7 0 1.864612 7.709780 8.759045 10 7 0 -0.067222 9.174909 15.990436 11 6 0 5.246833 7.408546 1.446478 12 6 0 4.924855 5.953579 2.921011 13 6 0 4.392702 7.545774 4.821463 14 6 0 2.879271 7.326588 5.120719 15 6 0 1.987083 8.114601 4.088142 16 6 0 1.180239 7.418311 3.178018 17 6 0 0.432415 8.132847 2.248560 18 6 0 0.410847 9.533081 2.235498 19 6 0 1.241329 10.192466 3.117715 20 6 0 2.025067 9.510107 4.006223 21 6 0 2.524937 7.837184 6.467649 22 6 0 2.182840 7.112195 7.598573 23 6 0 1.746460 5.482688 9.371813 24 6 0 1.628610 6.826589 9.749591 25 6 0 1.266813 7.309286 11.096922 26 6 0 1.082811 6.424888 12.173302 27 6 0 0.739794 6.899351 13.432551 28 6 0 0.574540 8.279262 13.639099 29 6 0 0.758495 9.172474 12.569793 30 6 0 1.101080 8.688030 11.314664 31 6 0 0.220504 8.772578 14.937231 32 1 0 5.472759 7.868317 0.494236 33 1 0 4.805352 5.041383 3.486342 34 1 0 1.162256 6.336813 3.134566 35 1 0 -0.294322 10.043627 1.582338 36 1 0 2.524929 8.913427 6.596366 37 1 0 1.593093 4.604363 9.982241 38 1 0 1.210942 5.356512 12.038674 39 1 0 0.600614 6.210014 14.257759 40 1 0 0.631517 10.237479 12.729278 41 1 0 1.243919 9.371641 10.486452 42 1 0 4.645518 8.594983 4.955320 43 1 0 4.963818 6.936895 5.526779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152231 0.000000 3 F 5.716119 5.466546 0.000000 4 O 2.826189 4.968195 4.270392 0.000000 5 H 2.805704 4.500074 4.602331 0.968991 0.000000 6 N 6.855378 5.758343 5.697010 4.234866 4.859986 7 N 6.546403 5.474498 3.694830 4.042520 4.724352 8 N 5.317647 5.521715 3.769910 2.878352 3.683004 9 N 2.616242 7.704941 4.776446 4.228176 4.254059 10 N 9.385549 14.712727 11.615377 11.772535 11.662926 11 C 7.297477 5.592373 4.943699 4.638140 5.263539 12 C 5.574496 5.688553 5.048430 3.067549 3.810836 13 C 4.278213 5.855165 3.021989 2.364422 3.220242 14 C 3.363327 4.938014 2.872937 1.420735 1.962886 15 C 4.592229 3.634436 2.379113 2.479278 2.554713 16 C 5.109347 2.356036 3.649265 2.805605 2.532989 17 C 6.402043 1.352497 4.114697 4.195924 3.866264 18 C 7.143554 2.379928 3.650516 5.091579 4.872603 19 C 6.771449 3.616996 2.380956 4.889509 4.857006 20 C 5.604766 4.095223 1.375539 3.783820 3.909109 21 C 2.833528 5.852342 2.898439 2.407736 2.685251 22 C 1.792484 6.718572 4.211897 2.887427 2.980922 23 C 1.704214 8.488153 6.653243 4.477856 4.387723 24 C 2.575574 8.618801 6.108903 4.933761 4.881951 25 C 4.012537 9.848111 7.106353 6.396389 6.321369 26 C 4.706006 10.932399 8.467468 7.351901 7.243673 27 C 6.087610 12.110982 9.479608 8.693699 8.578094 28 C 6.797783 12.319363 9.330465 9.185194 9.087168 29 C 6.343308 11.373681 8.117224 8.445874 8.376795 30 C 5.031593 10.113673 6.916497 7.059000 7.005721 31 C 8.225199 13.631396 10.574228 10.612682 10.507552 32 H 8.348268 5.900540 5.524275 5.657059 6.224877 33 H 4.999879 6.060057 5.634872 2.759886 3.491718 34 H 4.814571 2.562611 4.546651 2.454253 2.032731 35 H 8.135267 2.607995 4.554580 6.134458 5.853730 36 H 3.779803 6.130300 2.225854 3.386073 3.644550 37 H 2.435183 9.261399 7.721212 5.253467 5.119824 38 H 4.415269 10.969543 8.857229 7.198411 7.076715 39 H 6.773048 12.968714 10.507204 9.478568 9.346998 40 H 7.177280 11.726324 8.242389 9.073472 9.018065 41 H 4.984472 9.440473 5.972892 6.625457 6.605468 42 H 4.948520 6.244665 2.352007 3.315108 4.079750 43 H 3.901123 6.753948 3.903888 2.547076 3.487372 6 7 8 9 10 6 N 0.000000 7 N 2.271495 0.000000 8 N 2.198625 1.363711 0.000000 9 N 8.049159 6.983047 6.054073 0.000000 10 N 15.613953 14.420457 13.567353 7.627031 0.000000 11 C 1.365094 1.323816 2.092565 8.062493 15.584798 12 C 1.322660 2.218931 1.353685 6.821435 14.356451 13 C 3.612602 2.446786 1.448480 4.682167 12.136349 14 C 4.391912 3.433255 2.507762 3.796549 11.412663 15 C 4.559967 3.367821 2.991323 4.690012 12.124728 16 C 4.547782 3.909153 3.599949 5.630381 12.992300 17 C 5.269827 4.541353 4.596614 6.679565 13.790384 18 C 5.977986 4.773015 5.096651 6.927808 13.767903 19 C 5.937656 4.297212 4.645454 6.194903 12.979010 20 C 5.276631 3.571710 3.632994 5.084903 12.170103 21 C 5.816641 4.653516 3.797559 2.388044 9.959531 22 C 6.778603 5.883431 4.868580 1.343529 8.929778 23 C 8.502908 8.024290 6.841860 2.312874 7.792825 24 C 8.909679 8.072240 7.027149 1.347927 6.880305 25 C 10.332870 9.379851 8.391000 2.446105 5.404320 26 C 11.329072 10.547453 9.479587 3.730859 4.843109 27 C 12.649250 11.770218 10.747979 4.874800 3.517416 28 C 13.063677 11.958591 11.052699 5.079717 2.596696 29 C 12.215861 10.947098 10.139529 4.229039 3.518894 30 C 10.845781 9.625126 8.787482 2.840976 4.844050 31 C 14.469288 13.311259 12.436581 6.480943 1.163571 32 H 2.155933 2.102193 3.135159 9.019475 16.508507 33 H 2.151206 3.245944 2.139620 6.600734 14.042094 34 H 4.350008 4.252323 3.710939 5.832076 13.222700 35 H 6.819093 5.673219 6.108060 7.849392 14.436050 36 H 6.331050 4.817271 4.216860 2.561633 9.748650 37 H 9.218821 8.920337 7.687141 3.348664 7.729485 38 H 11.173067 10.605834 9.453404 4.089147 5.641834 39 H 13.443683 12.673155 11.603683 5.838051 3.498396 40 H 12.714648 11.291573 10.590000 4.865443 3.500349 41 H 10.256436 8.882335 8.149441 2.476081 5.661417 42 H 4.216793 2.502026 2.055103 4.794303 12.013327 43 H 3.994359 3.239591 2.082162 4.544224 11.824051 11 12 13 14 15 11 C 0.000000 12 C 2.096388 0.000000 13 C 3.484092 2.535743 0.000000 14 C 4.371740 3.302769 1.558226 0.000000 15 C 4.254747 3.829193 2.578435 1.575811 0.000000 16 C 4.419899 4.029100 3.610689 2.582482 1.401478 17 C 4.934224 5.038196 4.759029 3.858297 2.408606 18 C 5.340690 5.801641 5.147016 4.391609 2.815829 19 C 5.156288 5.619183 4.454086 3.861106 2.411514 20 C 4.620457 4.715437 3.182595 2.596059 1.398424 21 C 5.727531 4.678271 2.506670 1.483403 2.455260 22 C 6.879255 5.544423 3.575447 2.582778 3.655990 23 C 8.875385 7.206718 5.653725 4.770223 5.907795 24 C 9.075896 7.632620 5.695953 4.820852 5.817172 25 C 10.439419 9.058959 7.014877 6.189938 7.091567 26 C 11.548654 10.029373 8.140104 7.333434 8.309191 27 C 12.815562 11.353489 9.376163 8.593396 9.505290 28 C 13.086193 11.798790 9.636756 8.875932 9.656250 29 C 12.123726 10.991762 8.711499 7.962015 8.635214 30 C 10.779863 9.620390 7.368934 6.586384 7.303181 31 C 14.461154 13.208604 11.010951 10.272480 11.011652 32 H 1.081294 3.139372 4.471628 5.331416 5.012659 33 H 3.155853 1.079807 2.867893 3.406338 4.213013 34 H 4.547748 3.788090 3.839660 2.805815 2.179490 35 H 6.137305 6.764640 6.220884 5.474864 3.899359 36 H 6.016209 5.294202 2.917075 2.195712 2.686744 37 H 9.699098 7.923510 6.566837 5.718318 6.871493 38 H 11.519282 9.863134 8.185633 7.383943 8.451059 39 H 13.680378 12.136172 10.257088 9.482854 10.438911 40 H 12.514215 11.531984 9.161077 8.450791 9.000745 41 H 10.079592 9.081208 6.733552 5.970570 6.562836 42 H 3.752490 3.345662 1.087507 2.180782 2.837260 43 H 4.117209 2.785401 1.092876 2.159185 3.509647 16 17 18 19 20 16 C 0.000000 17 C 1.390573 0.000000 18 C 2.439786 1.400461 0.000000 19 C 2.775482 2.377352 1.379419 0.000000 20 C 2.403179 2.742766 2.396185 1.367226 0.000000 21 C 3.578455 4.718769 5.025589 4.291511 3.017807 22 C 4.543151 5.720870 6.145178 5.518388 4.322020 23 C 6.513858 7.713027 8.313635 7.845439 6.714707 24 C 6.613377 7.707312 8.078963 7.447208 6.351750 25 C 7.920128 8.925692 9.176207 8.484170 7.463014 26 C 9.050498 10.091612 10.434191 9.809354 8.781094 27 C 10.277099 11.256005 11.507334 10.839373 9.865275 28 C 10.513911 11.392366 11.473489 10.714685 9.818926 29 C 9.563493 10.378583 10.346426 9.519207 8.663310 30 C 8.235501 9.107667 9.144495 8.335046 7.412347 31 C 11.875783 12.706555 12.725903 11.948186 11.103483 32 H 5.082412 5.343472 5.605925 5.494480 5.188073 33 H 4.345837 5.496529 6.407155 6.274696 5.288644 34 H 1.082520 2.131528 3.404272 3.856500 3.402061 35 H 3.407757 2.150135 1.088365 2.176640 3.396973 36 H 3.965939 4.887877 4.885743 3.922319 2.704576 37 H 7.374701 8.579464 9.257537 8.858463 7.743754 38 H 9.097427 10.205903 10.685791 10.147457 9.079395 39 H 11.160493 12.163323 12.474515 11.847828 10.863410 40 H 9.973735 10.691799 10.519710 9.630995 8.863563 41 H 7.565234 8.369947 8.294474 7.414314 6.528609 42 H 4.068355 5.028952 5.119560 4.185361 2.933428 43 H 4.479276 5.719321 6.188882 5.500841 4.191631 21 22 23 24 25 21 C 0.000000 22 C 1.386228 0.000000 23 C 3.818880 2.447468 0.000000 24 C 3.549063 2.239558 1.400955 0.000000 25 C 4.826150 3.621657 2.557836 1.476209 0.000000 26 C 6.052171 4.755060 3.029276 2.516671 1.405208 27 C 7.250940 6.013567 4.417002 3.789391 2.429189 28 C 7.445077 6.358980 5.234878 4.283642 2.807625 29 C 6.491492 5.566555 4.981734 3.770121 2.428827 30 C 5.122974 4.178851 3.803342 2.488515 1.405637 31 C 8.827185 7.775830 6.642725 5.716751 4.240750 32 H 6.661253 7.865551 9.919067 10.075926 11.420134 33 H 4.680277 5.298706 6.647582 7.246168 8.693997 34 H 3.900956 4.644369 6.322505 6.649506 8.022204 35 H 6.056639 7.136155 9.254344 8.986158 10.022030 36 H 1.083912 2.089468 4.480969 3.886014 4.940762 37 H 4.865370 3.509829 1.080555 2.234654 2.943736 38 H 6.238319 4.872525 2.723021 2.752357 2.168719 39 H 8.187582 6.903776 5.070940 4.664817 3.412200 40 H 6.968102 6.204687 5.926526 4.637553 3.412111 41 H 4.488467 3.785038 4.076632 2.677357 2.150932 42 H 2.712612 3.905155 6.131585 5.934138 7.126566 43 H 2.764760 3.472305 5.220191 5.382186 6.695746 26 27 28 29 30 26 C 0.000000 27 C 1.388699 0.000000 28 C 2.417768 1.405036 0.000000 29 C 2.794926 2.431417 1.405376 0.000000 30 C 2.420621 2.795594 2.418126 1.388307 0.000000 31 C 3.727536 2.458191 1.433126 2.460511 3.729015 32 H 12.560084 13.810860 14.033846 13.028591 11.698939 33 H 9.551684 10.904490 11.465693 10.768103 9.396931 34 H 9.039514 10.321987 10.698772 9.860401 8.511520 35 H 11.276537 12.303797 12.216112 11.072104 9.924866 36 H 6.274929 7.346879 7.335275 6.234518 4.933608 37 H 2.894036 4.230807 5.283459 5.315977 4.323629 38 H 1.084421 2.131954 3.392468 3.879222 3.411052 39 H 2.150266 1.084216 2.159908 3.413257 3.879798 40 H 3.879256 3.413124 2.160008 1.084341 2.149980 41 H 3.399231 3.878900 3.403020 2.148398 1.083357 42 H 8.336754 9.486480 9.595862 8.568702 7.281000 43 H 7.713665 8.963538 9.320807 8.502152 7.175433 31 32 33 34 35 31 C 0.000000 32 H 15.394934 0.000000 33 H 12.886641 4.170094 0.000000 34 H 12.088125 5.281787 3.882529 0.000000 35 H 13.425118 6.259007 7.392858 4.274517 0.000000 36 H 8.654492 6.856964 5.464916 4.525470 5.862253 37 H 6.618908 10.757669 7.259911 7.076558 10.183629 38 H 4.588258 12.559709 9.282320 8.958041 11.557241 39 H 2.678226 14.694296 11.621917 11.138085 13.272671 40 H 2.681403 13.369623 11.395271 10.370891 11.187003 41 H 4.606050 10.953878 8.968639 7.954060 9.060960 42 H 10.920204 4.594958 3.848573 4.532945 6.154478 43 H 10.696979 5.143254 2.789528 4.531518 7.270381 36 37 38 39 40 36 H 0.000000 37 H 5.558822 0.000000 38 H 6.633017 2.222764 0.000000 39 H 8.349153 4.673669 2.454650 0.000000 40 H 6.553681 6.340571 4.963518 4.307862 0.000000 41 H 4.121130 4.806568 4.304851 4.963112 2.480924 42 H 2.700248 7.107200 8.512221 10.420398 8.901934 43 H 3.316455 6.054225 7.680264 9.787539 9.029877 41 42 43 41 H 0.000000 42 H 6.539686 0.000000 43 H 6.660630 1.782452 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101333 0.0577631 0.0546058 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1880855258 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000878 -0.001085 0.001158 Rot= 1.000000 0.000045 -0.000005 -0.000042 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 37999443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3235 1001. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871194 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000091415 -0.000051555 -0.000029606 2 9 0.000035283 0.000016487 0.000051602 3 9 -0.000026330 0.000058200 -0.000066196 4 8 -0.000129483 -0.000156002 0.000021955 5 1 0.000111810 0.000006903 -0.000048451 6 7 -0.000062174 -0.000148892 0.000021925 7 7 -0.000092123 0.000174236 0.000007535 8 7 0.000037750 0.000006265 -0.000074415 9 7 -0.000031106 0.000005863 -0.000091110 10 7 0.000000517 -0.000088350 0.000058536 11 6 0.000044619 -0.000060474 0.000255311 12 6 0.000033984 -0.000026421 -0.000177051 13 6 0.000040349 0.000014785 -0.000028355 14 6 0.000071429 0.000196767 -0.000082540 15 6 -0.000041031 -0.000160855 -0.000009977 16 6 0.000028798 0.000035884 0.000019086 17 6 -0.000031593 -0.000134943 -0.000071052 18 6 0.000021803 0.000158883 0.000017363 19 6 0.000023061 -0.000097004 0.000018756 20 6 -0.000051634 0.000182672 0.000003942 21 6 -0.000004735 0.000012885 0.000074823 22 6 0.000065712 0.000065346 0.000045979 23 6 0.000079940 0.000014197 0.000087551 24 6 -0.000039086 -0.000075603 -0.000028935 25 6 -0.000005331 -0.000023675 0.000020082 26 6 -0.000002896 -0.000041551 0.000033056 27 6 0.000009594 -0.000053175 -0.000018233 28 6 -0.000004082 -0.000098655 0.000068559 29 6 0.000008636 0.000050568 -0.000035871 30 6 -0.000013623 0.000073604 0.000048794 31 6 0.000008644 0.000179072 -0.000144381 32 1 -0.000016647 -0.000011835 0.000044829 33 1 0.000012482 0.000024683 -0.000020835 34 1 -0.000002785 -0.000001821 0.000006216 35 1 0.000002697 -0.000007441 0.000019007 36 1 0.000010412 -0.000040707 0.000010946 37 1 0.000008225 0.000024502 -0.000010075 38 1 -0.000005832 0.000030061 0.000010315 39 1 0.000006012 0.000002194 -0.000022985 40 1 0.000004173 -0.000013715 -0.000009514 41 1 -0.000007811 -0.000009181 0.000027674 42 1 0.000005987 -0.000050451 0.000022596 43 1 -0.000012197 0.000018247 -0.000026855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255311 RMS 0.000068037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225787 RMS 0.000048733 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= -6.60D-06 DEPred=-8.05D-06 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 1.5573D-01 4.5969D-02 Trust test= 8.20D-01 RLast= 1.53D-02 DXMaxT set to 9.26D-02 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00881 0.00940 0.01076 0.01079 Eigenvalues --- 0.01239 0.01451 0.01491 0.01601 0.01642 Eigenvalues --- 0.01675 0.01732 0.01761 0.01953 0.01986 Eigenvalues --- 0.02020 0.02021 0.02060 0.02085 0.02093 Eigenvalues --- 0.02111 0.02129 0.02130 0.02150 0.02162 Eigenvalues --- 0.02166 0.02168 0.02231 0.02241 0.02257 Eigenvalues --- 0.02303 0.02409 0.02430 0.02449 0.02764 Eigenvalues --- 0.03283 0.04309 0.05460 0.06649 0.07230 Eigenvalues --- 0.07782 0.07970 0.09481 0.12718 0.13679 Eigenvalues --- 0.15641 0.15976 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16015 0.16052 Eigenvalues --- 0.16378 0.17211 0.19347 0.22018 0.22146 Eigenvalues --- 0.22794 0.22962 0.23478 0.23560 0.23669 Eigenvalues --- 0.23680 0.23978 0.24630 0.24930 0.24964 Eigenvalues --- 0.24990 0.24999 0.25123 0.25209 0.25756 Eigenvalues --- 0.25912 0.26420 0.27239 0.31193 0.32805 Eigenvalues --- 0.33482 0.34331 0.34635 0.34999 0.35026 Eigenvalues --- 0.35242 0.35362 0.35381 0.35400 0.35544 Eigenvalues --- 0.35604 0.35856 0.35875 0.35937 0.36861 Eigenvalues --- 0.38625 0.40575 0.41095 0.41183 0.41875 Eigenvalues --- 0.43054 0.43087 0.43744 0.44772 0.44825 Eigenvalues --- 0.45631 0.45854 0.46121 0.46165 0.47542 Eigenvalues --- 0.48047 0.49099 0.49846 0.50554 0.51153 Eigenvalues --- 0.52309 0.52867 0.53518 0.54859 0.54971 Eigenvalues --- 0.58695 0.63638 1.25578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.57424010D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.76728 0.08883 0.16990 -0.02601 Iteration 1 RMS(Cart)= 0.00117435 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38730 0.00005 -0.00007 0.00030 0.00023 3.38754 R2 3.22050 0.00003 -0.00009 0.00030 0.00021 3.22071 R3 2.55585 -0.00006 0.00008 -0.00027 -0.00019 2.55566 R4 2.59939 -0.00003 -0.00005 -0.00008 -0.00013 2.59926 R5 1.83113 -0.00011 -0.00010 0.00007 -0.00003 1.83109 R6 2.68480 0.00015 -0.00009 0.00045 0.00036 2.68516 R7 2.57965 0.00004 0.00002 0.00001 0.00004 2.57969 R8 2.49947 -0.00019 -0.00000 -0.00020 -0.00020 2.49926 R9 2.57704 -0.00009 -0.00009 0.00007 -0.00002 2.57702 R10 2.50165 -0.00004 0.00000 -0.00006 -0.00005 2.50160 R11 2.55809 0.00008 -0.00003 0.00017 0.00014 2.55823 R12 2.73723 -0.00005 0.00006 -0.00022 -0.00016 2.73707 R13 2.53890 -0.00004 0.00002 -0.00013 -0.00011 2.53879 R14 2.54721 0.00005 0.00006 -0.00001 0.00006 2.54727 R15 2.19883 0.00002 0.00001 -0.00001 0.00000 2.19883 R16 2.04335 -0.00005 -0.00003 -0.00002 -0.00006 2.04329 R17 2.04054 -0.00003 -0.00003 -0.00000 -0.00003 2.04051 R18 2.94462 -0.00002 0.00004 -0.00013 -0.00010 2.94452 R19 2.05509 -0.00004 -0.00001 -0.00005 -0.00006 2.05503 R20 2.06524 -0.00003 -0.00003 0.00000 -0.00003 2.06521 R21 2.97785 0.00005 0.00012 -0.00005 0.00008 2.97793 R22 2.80322 0.00008 -0.00008 0.00025 0.00017 2.80340 R23 2.64841 -0.00003 -0.00002 -0.00002 -0.00004 2.64837 R24 2.64264 0.00020 -0.00004 0.00036 0.00032 2.64296 R25 2.62780 -0.00001 -0.00002 0.00002 0.00001 2.62781 R26 2.04567 0.00000 -0.00003 0.00007 0.00003 2.04570 R27 2.64649 0.00009 -0.00001 0.00019 0.00018 2.64667 R28 2.60672 -0.00006 0.00007 -0.00028 -0.00021 2.60651 R29 2.05671 -0.00002 -0.00001 -0.00002 -0.00003 2.05668 R30 2.58368 -0.00008 0.00006 -0.00023 -0.00017 2.58351 R31 2.61959 0.00001 0.00007 -0.00007 -0.00000 2.61959 R32 2.04830 -0.00004 0.00001 -0.00008 -0.00007 2.04823 R33 2.64742 -0.00004 0.00001 -0.00014 -0.00013 2.64729 R34 2.04195 -0.00003 -0.00001 -0.00002 -0.00004 2.04192 R35 2.78963 0.00004 0.00000 0.00006 0.00006 2.78970 R36 2.65546 0.00002 0.00002 -0.00000 0.00001 2.65547 R37 2.65627 0.00006 -0.00003 0.00014 0.00011 2.65638 R38 2.62426 -0.00005 0.00004 -0.00013 -0.00010 2.62416 R39 2.04926 -0.00003 -0.00004 0.00001 -0.00002 2.04924 R40 2.65513 0.00004 -0.00002 0.00008 0.00006 2.65520 R41 2.04887 -0.00002 -0.00003 0.00001 -0.00001 2.04886 R42 2.65578 0.00001 -0.00000 0.00003 0.00002 2.65580 R43 2.70822 -0.00005 0.00001 -0.00009 -0.00009 2.70813 R44 2.62352 -0.00006 0.00003 -0.00014 -0.00011 2.62341 R45 2.04911 -0.00001 -0.00003 0.00003 0.00000 2.04911 R46 2.04725 -0.00003 -0.00001 -0.00003 -0.00004 2.04721 A1 1.54997 0.00000 0.00008 -0.00016 -0.00008 1.54988 A2 1.90206 0.00003 0.00012 -0.00012 -0.00000 1.90206 A3 1.78906 -0.00012 -0.00022 0.00007 -0.00015 1.78891 A4 1.78475 -0.00018 -0.00023 -0.00003 -0.00026 1.78449 A5 1.91086 0.00009 0.00013 -0.00003 0.00010 1.91096 A6 2.11015 -0.00009 -0.00004 -0.00018 -0.00022 2.10993 A7 2.26186 0.00000 -0.00009 0.00021 0.00011 2.26197 A8 1.96576 0.00001 0.00006 -0.00009 -0.00002 1.96574 A9 2.01210 0.00019 0.00026 0.00002 0.00028 2.01238 A10 2.14979 -0.00009 -0.00013 0.00002 -0.00011 2.14969 A11 2.12126 -0.00011 -0.00013 -0.00003 -0.00017 2.12110 A12 1.92799 0.00003 0.00005 -0.00003 0.00003 1.92802 A13 2.21360 -0.00002 -0.00001 -0.00003 -0.00004 2.21356 A14 2.14159 -0.00001 -0.00004 0.00005 0.00001 2.14160 A15 1.97196 -0.00006 0.00005 -0.00022 -0.00017 1.97179 A16 1.87467 0.00003 -0.00007 0.00030 0.00023 1.87490 A17 1.90648 0.00001 -0.00000 -0.00004 -0.00004 1.90643 A18 1.91544 0.00002 -0.00001 0.00015 0.00014 1.91558 A19 1.88099 0.00001 0.00007 -0.00016 -0.00010 1.88090 A20 1.91409 -0.00002 -0.00005 -0.00002 -0.00006 1.91403 A21 1.83212 -0.00004 0.00004 -0.00040 -0.00036 1.83176 A22 1.94703 -0.00004 -0.00004 -0.00026 -0.00029 1.94673 A23 1.95457 0.00002 0.00026 -0.00049 -0.00023 1.95434 A24 1.93234 0.00007 -0.00013 0.00053 0.00041 1.93275 A25 1.93688 -0.00000 -0.00017 0.00046 0.00029 1.93717 A26 1.86253 0.00000 0.00002 0.00017 0.00019 1.86272 A27 2.09791 -0.00014 -0.00005 -0.00026 -0.00031 2.09760 A28 2.12003 0.00018 0.00003 0.00035 0.00037 2.12040 A29 2.06393 -0.00004 0.00003 -0.00009 -0.00006 2.06386 A30 2.08102 0.00004 0.00001 0.00015 0.00016 2.08118 A31 2.13174 -0.00002 -0.00007 0.00000 -0.00006 2.13168 A32 2.06871 -0.00002 0.00008 -0.00018 -0.00011 2.06860 A33 2.06614 -0.00001 -0.00001 0.00000 -0.00001 2.06613 A34 2.08813 0.00003 0.00002 0.00005 0.00008 2.08821 A35 2.12736 -0.00002 -0.00003 -0.00005 -0.00008 2.12729 A36 2.05184 -0.00002 0.00004 -0.00025 -0.00020 2.05164 A37 2.07670 0.00001 -0.00005 0.00017 0.00012 2.07682 A38 2.15276 0.00001 -0.00000 0.00007 0.00007 2.15282 A39 2.12019 0.00007 -0.00006 0.00051 0.00045 2.12064 A40 2.06136 0.00012 0.00000 0.00038 0.00038 2.06174 A41 2.10266 -0.00009 0.00000 -0.00013 -0.00013 2.10253 A42 2.11828 -0.00003 0.00000 -0.00027 -0.00027 2.11801 A43 2.23916 0.00006 0.00025 -0.00023 0.00002 2.23918 A44 2.03711 -0.00002 -0.00012 0.00019 0.00007 2.03718 A45 2.00690 -0.00004 -0.00012 0.00003 -0.00009 2.00681 A46 1.95978 -0.00002 -0.00008 0.00011 0.00002 1.95980 A47 2.19247 0.00005 0.00013 -0.00007 0.00005 2.19252 A48 2.12999 -0.00004 -0.00003 -0.00003 -0.00006 2.12993 A49 1.94976 -0.00001 -0.00000 -0.00001 -0.00001 1.94975 A50 2.09963 0.00001 -0.00006 0.00011 0.00006 2.09969 A51 2.23378 -0.00000 0.00005 -0.00011 -0.00006 2.23372 A52 1.99945 0.00001 -0.00006 0.00015 0.00009 1.99954 A53 2.09367 0.00001 0.00004 -0.00007 -0.00003 2.09365 A54 2.19002 -0.00002 0.00002 -0.00008 -0.00006 2.18996 A55 2.12400 -0.00002 -0.00001 -0.00003 -0.00004 2.12396 A56 2.08404 0.00001 0.00000 0.00004 0.00004 2.08409 A57 2.07514 0.00001 0.00001 -0.00001 -0.00000 2.07514 A58 2.10819 -0.00001 -0.00001 0.00001 0.00000 2.10819 A59 2.10539 0.00001 0.00002 -0.00000 0.00002 2.10541 A60 2.06959 -0.00000 -0.00001 -0.00001 -0.00002 2.06957 A61 2.09198 -0.00001 -0.00002 0.00002 -0.00001 2.09197 A62 2.09977 -0.00001 0.00000 -0.00004 -0.00003 2.09973 A63 2.09144 0.00002 0.00002 0.00002 0.00004 2.09148 A64 2.09088 0.00003 0.00004 -0.00002 0.00002 2.09090 A65 2.09472 0.00003 -0.00000 0.00002 0.00002 2.09474 A66 2.09758 -0.00006 -0.00004 -0.00000 -0.00004 2.09754 A67 2.09255 -0.00002 -0.00003 0.00002 -0.00001 2.09253 A68 2.09093 0.00002 0.00003 -0.00000 0.00003 2.09096 A69 2.09970 0.00000 0.00000 -0.00001 -0.00001 2.09969 A70 2.10762 0.00001 0.00001 -0.00001 0.00000 2.10762 A71 2.07712 0.00001 0.00003 -0.00002 0.00001 2.07713 A72 2.09844 -0.00001 -0.00004 0.00003 -0.00001 2.09843 A73 3.14327 -0.00023 -0.00084 -0.00210 -0.00294 3.14034 A74 3.14127 0.00001 0.00007 0.00044 0.00051 3.14178 D1 -0.00408 -0.00006 -0.00086 -0.00118 -0.00204 -0.00612 D2 3.09125 -0.00004 -0.00053 -0.00114 -0.00167 3.08958 D3 -0.00220 0.00005 0.00085 0.00119 0.00204 -0.00016 D4 3.13291 0.00002 0.00031 0.00031 0.00061 3.13352 D5 -2.92009 0.00001 -0.00033 0.00169 0.00136 -2.91873 D6 -0.82646 0.00004 -0.00047 0.00195 0.00148 -0.82499 D7 1.25990 0.00003 -0.00029 0.00165 0.00136 1.26126 D8 0.00326 -0.00004 -0.00028 -0.00074 -0.00102 0.00224 D9 3.13710 0.00001 0.00009 0.00006 0.00015 3.13725 D10 -0.00472 0.00002 0.00010 0.00033 0.00043 -0.00428 D11 3.13457 0.00002 0.00017 0.00021 0.00038 3.13495 D12 -0.00254 -0.00003 -0.00025 -0.00055 -0.00080 -0.00334 D13 -3.11958 -0.00002 -0.00021 -0.00030 -0.00051 -3.12009 D14 -0.00047 0.00004 0.00034 0.00081 0.00114 0.00067 D15 -3.13445 -0.00000 -0.00003 0.00002 -0.00000 -3.13446 D16 0.00483 0.00001 0.00010 0.00014 0.00023 0.00506 D17 -3.13457 0.00001 0.00003 0.00025 0.00028 -3.13429 D18 3.11908 -0.00000 0.00006 -0.00015 -0.00010 3.11899 D19 -0.02031 -0.00000 -0.00001 -0.00004 -0.00005 -0.02037 D20 1.79836 0.00001 -0.00005 0.00009 0.00004 1.79840 D21 -0.31652 -0.00001 -0.00003 -0.00016 -0.00019 -0.31671 D22 -2.39140 -0.00001 0.00007 -0.00029 -0.00023 -2.39163 D23 -1.31319 0.00001 -0.00001 0.00040 0.00039 -1.31280 D24 2.85511 0.00000 0.00001 0.00015 0.00016 2.85528 D25 0.78023 0.00000 0.00011 0.00002 0.00013 0.78036 D26 0.00950 0.00004 0.00062 0.00084 0.00145 0.01096 D27 -3.08773 0.00002 0.00030 0.00080 0.00110 -3.08663 D28 -0.01149 0.00000 0.00004 0.00008 0.00013 -0.01136 D29 3.13987 -0.00001 -0.00021 -0.00022 -0.00043 3.13944 D30 1.12399 -0.00002 -0.00004 0.00057 0.00053 1.12452 D31 -0.97938 0.00002 0.00005 0.00083 0.00088 -0.97850 D32 -3.04433 -0.00002 0.00021 -0.00002 0.00019 -3.04414 D33 -3.06757 -0.00000 -0.00010 0.00091 0.00081 -3.06676 D34 1.11224 0.00003 -0.00001 0.00117 0.00116 1.11340 D35 -0.95271 -0.00001 0.00015 0.00032 0.00047 -0.95224 D36 -0.98399 -0.00000 -0.00011 0.00087 0.00076 -0.98323 D37 -3.08736 0.00003 -0.00003 0.00113 0.00111 -3.08625 D38 1.13087 -0.00001 0.00013 0.00029 0.00042 1.13130 D39 -0.04710 0.00001 0.00049 -0.00140 -0.00091 -0.04801 D40 -3.13242 0.00001 0.00033 -0.00132 -0.00099 -3.13341 D41 1.98642 -0.00002 0.00043 -0.00171 -0.00128 1.98514 D42 -1.09890 -0.00003 0.00028 -0.00164 -0.00136 -1.10026 D43 -2.18712 0.00001 0.00017 -0.00074 -0.00057 -2.18769 D44 1.01075 0.00001 0.00001 -0.00066 -0.00065 1.01009 D45 0.12498 -0.00000 0.00044 -0.00085 -0.00041 0.12456 D46 -3.01079 -0.00001 0.00041 -0.00097 -0.00056 -3.01136 D47 -1.91618 0.00004 0.00033 -0.00034 -0.00000 -1.91618 D48 1.23124 0.00004 0.00031 -0.00046 -0.00016 1.23108 D49 2.26026 -0.00004 0.00057 -0.00136 -0.00079 2.25947 D50 -0.87551 -0.00005 0.00054 -0.00148 -0.00094 -0.87645 D51 -3.10737 -0.00001 -0.00006 -0.00008 -0.00014 -3.10751 D52 -0.02952 -0.00000 0.00033 -0.00066 -0.00033 -0.02985 D53 -0.02026 0.00000 0.00009 -0.00014 -0.00005 -0.02031 D54 3.05758 0.00001 0.00048 -0.00072 -0.00024 3.05735 D55 0.05533 0.00002 0.00011 0.00049 0.00060 0.05592 D56 -3.13132 -0.00000 0.00020 -0.00019 0.00001 -3.13130 D57 -3.03105 0.00002 -0.00005 0.00057 0.00052 -3.03053 D58 0.06549 -0.00000 0.00005 -0.00011 -0.00006 0.06543 D59 -3.13625 0.00001 0.00011 -0.00003 0.00008 -3.13617 D60 -0.05477 -0.00000 -0.00016 0.00019 0.00003 -0.05474 D61 0.06677 0.00000 -0.00026 0.00053 0.00026 0.06704 D62 -3.13493 -0.00001 -0.00054 0.00074 0.00021 -3.13472 D63 -3.11843 -0.00001 -0.00018 0.00020 0.00002 -3.11841 D64 0.08709 -0.00000 -0.00009 0.00024 0.00014 0.08723 D65 0.08401 0.00000 0.00010 -0.00002 0.00008 0.08409 D66 -2.99365 0.00001 0.00018 0.00002 0.00020 -2.99345 D67 -0.03833 -0.00000 0.00004 -0.00023 -0.00019 -0.03852 D68 3.03631 -0.00001 -0.00005 -0.00026 -0.00031 3.03600 D69 3.05953 -0.00001 -0.00002 -0.00039 -0.00041 3.05912 D70 -0.03595 0.00000 -0.00012 0.00030 0.00018 -0.03578 D71 0.06659 -0.00001 -0.00008 -0.00023 -0.00031 0.06628 D72 -3.12550 0.00001 0.00027 -0.00018 0.00009 -3.12540 D73 -3.08074 -0.00001 -0.00005 -0.00011 -0.00016 -3.08090 D74 0.01036 0.00002 0.00030 -0.00006 0.00024 0.01060 D75 0.00823 -0.00004 -0.00072 -0.00101 -0.00173 0.00650 D76 3.13942 -0.00003 -0.00044 -0.00069 -0.00113 3.13829 D77 -3.12627 -0.00000 -0.00012 -0.00005 -0.00016 -3.12643 D78 0.00493 0.00001 0.00016 0.00027 0.00043 0.00536 D79 -3.08145 0.00000 0.00029 -0.00017 0.00012 -3.08133 D80 0.05990 0.00000 0.00024 -0.00013 0.00011 0.06001 D81 0.07106 -0.00001 -0.00000 -0.00050 -0.00050 0.07055 D82 -3.07078 -0.00001 -0.00005 -0.00046 -0.00051 -3.07129 D83 -3.13920 -0.00000 -0.00002 0.00002 0.00000 -3.13920 D84 0.00791 -0.00000 -0.00002 0.00000 -0.00002 0.00789 D85 0.00264 0.00000 0.00003 -0.00002 0.00001 0.00265 D86 -3.13344 -0.00000 0.00003 -0.00004 -0.00001 -3.13345 D87 3.13942 0.00000 0.00002 -0.00000 0.00002 3.13943 D88 -0.00131 0.00000 0.00004 -0.00003 0.00002 -0.00129 D89 -0.00242 0.00000 -0.00002 0.00004 0.00001 -0.00241 D90 3.14004 0.00000 -0.00000 0.00001 0.00001 3.14005 D91 -0.00098 -0.00000 -0.00002 0.00000 -0.00001 -0.00100 D92 -3.14063 -0.00000 -0.00001 -0.00001 -0.00002 -3.14065 D93 3.13521 0.00000 -0.00001 0.00002 0.00001 3.13522 D94 -0.00444 0.00000 -0.00001 0.00001 0.00000 -0.00444 D95 -0.00093 -0.00000 -0.00000 -0.00001 -0.00001 -0.00094 D96 3.14153 -0.00000 0.00001 -0.00003 -0.00002 3.14151 D97 3.13873 -0.00000 -0.00001 0.00001 -0.00000 3.13873 D98 -0.00199 -0.00000 0.00000 -0.00002 -0.00002 -0.00201 D99 0.00115 0.00000 0.00001 0.00002 0.00003 0.00118 D100 -3.14099 -0.00000 0.00001 -0.00001 -0.00000 -3.14100 D101 -3.14132 0.00000 -0.00000 0.00005 0.00005 -3.14127 D102 -0.00027 -0.00000 -0.00001 0.00002 0.00001 -0.00026 D103 0.00055 -0.00000 0.00000 -0.00004 -0.00004 0.00051 D104 3.14126 -0.00000 -0.00002 -0.00001 -0.00003 3.14123 D105 -3.14050 0.00000 0.00001 -0.00000 0.00000 -3.14049 D106 0.00022 -0.00000 -0.00001 0.00002 0.00000 0.00022 Item Value Threshold Converged? Maximum Force 0.000226 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.005699 0.000006 NO RMS Displacement 0.001175 0.000004 NO Predicted change in Energy=-1.285920D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175187 5.324815 7.730103 2 9 0 -0.342989 7.442387 1.381392 3 9 0 2.914677 10.184121 4.809715 4 8 0 2.683471 5.923748 5.015534 5 1 0 1.732541 5.739348 4.990296 6 7 0 5.236471 6.057392 1.639868 7 7 0 4.966444 8.135126 2.517753 8 7 0 4.760432 7.180190 3.469247 9 7 0 1.863494 7.710113 8.758871 10 7 0 -0.065639 9.171893 15.992191 11 6 0 5.247395 7.408806 1.447268 12 6 0 4.923375 5.953363 2.920606 13 6 0 4.393014 7.545291 4.821859 14 6 0 2.879436 7.327150 5.120869 15 6 0 1.987393 8.115025 4.087998 16 6 0 1.181531 7.418220 3.177431 17 6 0 0.433496 8.132090 2.247627 18 6 0 0.410782 9.532402 2.234610 19 6 0 1.240427 10.192136 3.117176 20 6 0 2.024315 9.510732 4.006146 21 6 0 2.524867 7.837633 6.467882 22 6 0 2.181879 7.112572 7.598488 23 6 0 1.746370 5.483032 9.371995 24 6 0 1.627886 6.826880 9.749514 25 6 0 1.266498 7.309590 11.096987 26 6 0 1.083069 6.425159 12.173448 27 6 0 0.740444 6.899548 13.432777 28 6 0 0.575012 8.279465 13.639374 29 6 0 0.758417 9.172730 12.570001 30 6 0 1.100584 8.688360 11.314794 31 6 0 0.221351 8.772738 14.937575 32 1 0 5.473808 7.868855 0.495309 33 1 0 4.802847 5.040991 3.485405 34 1 0 1.164590 6.336697 3.133778 35 1 0 -0.294590 10.042506 1.581349 36 1 0 2.525591 8.913790 6.596998 37 1 0 1.593514 4.604798 9.982648 38 1 0 1.211331 5.356815 12.038794 39 1 0 0.601699 6.210165 14.258010 40 1 0 0.631302 10.237715 12.729513 41 1 0 1.242965 9.371984 10.486542 42 1 0 4.646821 8.594141 4.956388 43 1 0 4.963492 6.935489 5.526869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.150627 0.000000 3 F 5.717374 5.466525 0.000000 4 O 2.825944 4.967164 4.271603 0.000000 5 H 2.806122 4.498039 4.602832 0.968973 0.000000 6 N 6.855589 5.754598 5.698118 4.234477 4.858400 7 N 6.546568 5.473690 3.696108 4.042409 4.723489 8 N 5.317970 5.520217 3.771905 2.878093 3.682084 9 N 2.616327 7.705027 4.777189 4.228007 4.254789 10 N 9.385275 14.715419 11.616998 11.772640 11.664369 11 C 7.297637 5.590873 4.944694 4.638063 5.262541 12 C 5.574843 5.685153 5.050040 3.067046 3.809310 13 C 4.278686 5.854667 3.024739 2.364201 3.219925 14 C 3.363542 4.937711 2.874081 1.420928 1.963042 15 C 4.591892 3.634396 2.379473 2.479222 2.554003 16 C 5.108476 2.355950 3.649432 2.804977 2.531542 17 C 6.400924 1.352398 4.114777 4.195292 3.864578 18 C 7.142644 2.379982 3.650396 5.091270 4.871151 19 C 6.770797 3.616804 2.380728 4.889302 4.855726 20 C 5.604688 4.095304 1.375470 3.784152 3.908584 21 C 2.833678 5.852623 2.899564 2.407785 2.685860 22 C 1.792607 6.718335 4.212916 2.887308 2.981663 23 C 1.704325 8.488476 6.654289 4.477850 4.389211 24 C 2.575608 8.619087 6.109706 4.933606 4.883015 25 C 4.012599 9.848902 7.106984 6.396284 6.322542 26 C 4.706038 10.933292 8.468125 7.351764 7.244987 27 C 6.087590 12.112158 9.480132 8.693533 8.579382 28 C 6.797794 12.320777 9.330843 9.185076 9.088379 29 C 6.343366 11.375067 8.117537 8.445809 8.377885 30 C 5.031720 10.114782 6.916956 7.058986 7.006805 31 C 8.225162 13.632990 10.574477 10.612525 10.508735 32 H 8.348371 5.899335 5.524826 5.657019 6.223889 33 H 5.000262 6.055841 5.636556 2.759042 3.489868 34 H 4.813670 2.562460 4.546893 2.453269 2.031268 35 H 8.134100 2.608246 4.554316 6.134056 5.852123 36 H 3.779875 6.131584 2.226995 3.386194 3.645203 37 H 2.435308 9.261942 7.722276 5.253556 5.121534 38 H 4.415298 10.970221 8.857982 7.198249 7.078087 39 H 6.772981 12.969892 10.507734 9.478353 9.348315 40 H 7.177344 11.727871 8.242565 9.073433 9.019064 41 H 4.984633 9.441522 5.973320 6.625505 6.606395 42 H 4.948835 6.245426 2.355816 3.315003 4.079709 43 H 3.901687 6.752827 3.907116 2.546288 3.486792 6 7 8 9 10 6 N 0.000000 7 N 2.271690 0.000000 8 N 2.198617 1.363702 0.000000 9 N 8.049141 6.982871 6.054188 0.000000 10 N 15.614149 14.420722 13.567681 7.627533 0.000000 11 C 1.365113 1.323787 2.092319 8.062327 15.584980 12 C 1.322552 2.219062 1.353758 6.821611 14.356723 13 C 3.612524 2.446555 1.448397 4.682489 12.136792 14 C 4.391500 3.432876 2.507509 3.796559 11.413246 15 C 4.558915 3.367613 2.991073 4.690028 12.126076 16 C 4.545162 3.908286 3.598660 5.630520 12.994186 17 C 5.267097 4.540991 4.595742 6.679765 13.792874 18 C 5.976344 4.773532 5.096733 6.927993 13.770547 19 C 5.936912 4.298116 4.646096 6.194948 12.981244 20 C 5.276626 3.572636 3.634009 5.084928 12.171606 21 C 5.816509 4.653312 3.797604 2.387951 9.960092 22 C 6.778576 5.883306 4.868690 1.343471 8.930083 23 C 8.502734 8.023908 6.841589 2.312905 7.792180 24 C 8.909566 8.071917 7.027050 1.347956 6.880271 25 C 10.332754 9.379465 8.390873 2.446142 5.404237 26 C 11.328827 10.546897 9.479251 3.730885 4.842197 27 C 12.648960 11.769599 10.747604 4.874797 3.516237 28 C 13.063498 11.958092 11.052495 5.079730 2.596653 29 C 12.215814 10.946771 10.139530 4.229084 3.520007 30 C 10.845817 9.624909 8.787586 2.841080 4.844783 31 C 14.469055 13.310689 12.436319 6.480909 1.163573 32 H 2.155862 2.102046 3.134880 9.019203 16.508686 33 H 2.151072 3.246042 2.139681 6.601020 14.042300 34 H 4.346262 4.250638 3.708652 5.832359 13.224620 35 H 6.817419 5.673926 6.108213 7.849472 14.438931 36 H 6.330957 4.817086 4.216955 2.561427 9.749397 37 H 9.218631 8.919895 7.686768 3.348657 7.728244 38 H 11.172745 10.605192 9.452934 4.089159 5.640462 39 H 13.443287 12.672415 11.603164 5.838022 3.496364 40 H 12.714673 11.291341 10.590123 4.865497 3.502395 41 H 10.256620 8.882326 8.149783 2.476230 5.662566 42 H 4.216881 2.501958 2.055177 4.794507 12.013743 43 H 3.994290 3.239431 2.082047 4.544873 11.824408 11 12 13 14 15 11 C 0.000000 12 C 2.096194 0.000000 13 C 3.483743 2.535799 0.000000 14 C 4.371412 3.302443 1.558175 0.000000 15 C 4.254388 3.828260 2.578791 1.575852 0.000000 16 C 4.418688 4.026557 3.610251 2.582271 1.401457 17 C 4.933289 5.035749 4.759074 3.858247 2.408703 18 C 5.340636 5.800311 5.147877 4.391796 2.815973 19 C 5.156677 5.618714 4.455394 3.861254 2.411399 20 C 4.621060 4.715699 3.184192 2.596511 1.398593 21 C 5.727357 4.678299 2.506956 1.483495 2.455539 22 C 6.879146 5.544560 3.575756 2.582872 3.655992 23 C 8.875082 7.206593 5.653439 4.770396 5.908138 24 C 9.075614 7.632644 5.695948 4.820892 5.817330 25 C 10.439084 9.058990 7.014834 6.189981 7.091851 26 C 11.548165 10.029239 8.139797 7.333444 8.309510 27 C 12.815006 11.353321 9.375828 8.593366 9.505638 28 C 13.085743 11.798771 9.636635 8.875934 9.656638 29 C 12.123430 10.991907 8.711633 7.962064 8.635595 30 C 10.779674 9.620620 7.369186 6.586495 7.303542 31 C 14.460630 13.208537 11.010772 10.272432 11.012031 32 H 1.081265 3.139133 4.471224 5.331043 5.012295 33 H 3.155658 1.079791 2.868029 3.405991 4.211839 34 H 4.545661 3.784290 3.838364 2.805391 2.179447 35 H 6.137423 6.763273 6.221786 5.475016 3.899477 36 H 6.016055 5.294275 2.917392 2.195812 2.687521 37 H 9.698764 7.923322 6.566387 5.718539 6.871953 38 H 11.518720 9.862884 8.185150 7.383934 8.451341 39 H 13.679706 12.135878 10.256587 9.482779 10.439243 40 H 12.513996 11.532225 9.161365 8.450856 9.001143 41 H 10.079584 9.081617 6.734111 5.970748 6.563192 42 H 3.752284 3.345833 1.087475 2.180819 2.838347 43 H 4.116767 2.785460 1.092860 2.159057 3.509818 16 17 18 19 20 16 C 0.000000 17 C 1.390576 0.000000 18 C 2.439821 1.400557 0.000000 19 C 2.775195 2.377193 1.379305 0.000000 20 C 2.403261 2.742946 2.396309 1.367136 0.000000 21 C 3.578760 4.719226 5.026150 4.291934 3.018271 22 C 4.543111 5.720837 6.145205 5.518352 4.322143 23 C 6.514339 7.713479 8.314051 7.845661 6.715054 24 C 6.613712 7.707688 8.079292 7.447347 6.351889 25 C 7.920757 8.926454 9.176866 8.484523 7.463199 26 C 9.051198 10.092447 10.434914 9.809737 8.781317 27 C 10.277922 11.257040 11.508237 10.839868 9.865494 28 C 10.514840 11.393580 11.474557 10.715304 9.819144 29 C 9.564397 10.379784 10.347488 9.519843 8.663507 30 C 8.236290 9.108675 9.145379 8.335576 7.412551 31 C 11.876769 12.707881 12.727069 11.948851 11.103669 32 H 5.081387 5.342720 5.605961 5.494847 5.188520 33 H 4.342810 5.493471 6.405271 6.273813 5.288667 34 H 1.082537 2.131478 3.404300 3.856221 3.402154 35 H 3.407827 2.150285 1.088350 2.176564 3.397020 36 H 3.966947 4.889269 4.887282 3.923643 2.705574 37 H 7.375368 8.580092 9.258090 8.858765 7.744182 38 H 9.098024 10.206573 10.686366 10.147731 9.079615 39 H 11.161310 12.164349 12.475410 11.848302 10.863623 40 H 9.974697 10.693116 10.520888 9.631725 8.863753 41 H 7.565981 8.370920 8.295338 7.414864 6.528804 42 H 4.068872 5.030208 5.121761 4.188056 2.936092 43 H 4.478406 5.718929 6.189515 5.502144 4.193237 21 22 23 24 25 21 C 0.000000 22 C 1.386227 0.000000 23 C 3.818910 2.447528 0.000000 24 C 3.548986 2.239518 1.400887 0.000000 25 C 4.826069 3.621634 2.557770 1.476244 0.000000 26 C 6.052054 4.755016 3.029144 2.516677 1.405216 27 C 7.250788 6.013488 4.416826 3.789361 2.429152 28 C 7.444962 6.358928 5.234754 4.283639 2.807587 29 C 6.491432 5.566546 4.981683 3.770164 2.428828 30 C 5.122975 4.178904 3.803371 2.488626 1.405694 31 C 8.827022 7.775733 6.642555 5.716702 4.240666 32 H 6.660995 7.865362 9.918745 10.075571 11.419712 33 H 4.680339 5.298903 6.647510 7.246298 8.694164 34 H 3.901206 4.644404 6.323176 6.650029 8.023067 35 H 6.057145 7.136061 9.254646 8.986383 10.022634 36 H 1.083875 2.089380 4.480836 3.885798 4.940514 37 H 4.865411 3.509889 1.080536 2.234543 2.943568 38 H 6.238181 4.872470 2.722869 2.752347 2.168726 39 H 8.187388 6.903661 5.070714 4.664755 3.412148 40 H 6.968070 6.204694 5.926492 4.637604 3.412116 41 H 4.488556 3.785150 4.076711 2.677486 2.150969 42 H 2.712860 3.905340 6.131003 5.933906 7.126263 43 H 2.765188 3.472800 5.219627 5.382267 6.695815 26 27 28 29 30 26 C 0.000000 27 C 1.388648 0.000000 28 C 2.417749 1.405070 0.000000 29 C 2.794959 2.431473 1.405389 0.000000 30 C 2.420676 2.795604 2.418077 1.388250 0.000000 31 C 3.727476 2.458194 1.433081 2.460455 3.728903 32 H 12.559530 13.810227 14.033291 13.028169 11.698629 33 H 9.551689 10.904474 11.465836 10.768406 9.397307 34 H 9.040471 10.323084 10.699977 9.861560 8.512546 35 H 11.277221 12.304707 12.217221 11.073202 9.925732 36 H 6.274628 7.346549 7.334998 6.234318 4.933463 37 H 2.893765 4.230484 5.283197 5.315805 4.323549 38 H 1.084409 2.131888 3.392439 3.879242 3.411104 39 H 2.150195 1.084209 2.159960 3.413316 3.879802 40 H 3.879289 3.413188 2.160037 1.084341 2.149920 41 H 3.399264 3.878887 3.402957 2.148323 1.083335 42 H 8.336113 9.485810 9.595463 8.568638 7.281072 43 H 7.713309 8.963192 9.320825 8.502565 7.175980 31 32 33 34 35 31 C 0.000000 32 H 15.394296 0.000000 33 H 12.886747 4.169854 0.000000 34 H 12.089401 5.279999 3.878068 0.000000 35 H 13.426365 6.259286 7.390836 4.274607 0.000000 36 H 8.654169 6.856711 5.465023 4.526326 5.863801 37 H 6.618600 10.757339 7.259769 7.077462 10.184077 38 H 4.588194 12.559104 9.282198 8.958887 11.557753 39 H 2.678294 14.693558 11.621774 11.139183 13.273579 40 H 2.681372 13.369260 11.395668 10.372100 11.188250 41 H 4.605919 10.953728 8.969179 7.955014 9.061795 42 H 10.919743 4.594689 3.848767 4.532537 6.156801 43 H 10.696952 5.142780 2.789714 4.529580 7.271046 36 37 38 39 40 36 H 0.000000 37 H 5.558669 0.000000 38 H 6.632684 2.222461 0.000000 39 H 8.348776 4.673288 2.454542 0.000000 40 H 6.553537 6.340416 4.963538 4.307939 0.000000 41 H 4.121119 4.806543 4.304889 4.963093 2.480835 42 H 2.700629 7.106394 8.511366 10.419526 8.902090 43 H 3.316958 6.053333 7.679590 9.786938 9.030540 41 42 43 41 H 0.000000 42 H 6.540175 0.000000 43 H 6.661620 1.782373 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3102260 0.0577567 0.0546041 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1703037225 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000671 0.000392 -0.000350 Rot= 1.000000 -0.000010 0.000000 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37914075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2049 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3219 1096. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871301 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000062129 -0.000006230 0.000052923 2 9 0.000001048 -0.000009921 0.000007271 3 9 0.000000048 -0.000023170 -0.000021861 4 8 -0.000120852 -0.000087347 0.000040118 5 1 0.000095585 0.000009412 -0.000037177 6 7 0.000052818 -0.000065752 -0.000002089 7 7 0.000056950 0.000059472 0.000025270 8 7 -0.000006819 0.000004444 -0.000055828 9 7 0.000012776 0.000001529 -0.000033034 10 7 -0.000016481 0.000013617 0.000015205 11 6 -0.000091378 -0.000013251 0.000066524 12 6 -0.000004586 -0.000001213 -0.000051070 13 6 -0.000021724 0.000002583 0.000008730 14 6 0.000012341 0.000089599 -0.000015358 15 6 0.000001387 -0.000034872 0.000026332 16 6 0.000008262 0.000021416 -0.000006158 17 6 -0.000004815 -0.000041755 -0.000038504 18 6 -0.000001299 0.000042176 0.000000203 19 6 0.000004821 -0.000003613 0.000022895 20 6 0.000002792 0.000046059 0.000002396 21 6 0.000008120 -0.000025359 -0.000008271 22 6 -0.000033677 0.000022712 -0.000018235 23 6 -0.000063321 -0.000004941 -0.000018171 24 6 0.000035277 -0.000021303 0.000027562 25 6 0.000000003 0.000004251 0.000010250 26 6 0.000004232 -0.000028911 -0.000004648 27 6 -0.000005777 -0.000018616 0.000033093 28 6 -0.000010331 0.000004754 -0.000002314 29 6 -0.000003893 0.000030244 -0.000006247 30 6 0.000004263 0.000009124 0.000001058 31 6 0.000034090 -0.000029276 -0.000025605 32 1 -0.000005949 -0.000006624 0.000019165 33 1 0.000005758 0.000022175 -0.000005196 34 1 -0.000010633 0.000014042 0.000003481 35 1 -0.000002752 -0.000008753 0.000009415 36 1 0.000004221 -0.000002662 -0.000003641 37 1 0.000000305 0.000009945 -0.000012430 38 1 -0.000005724 0.000022641 0.000008499 39 1 0.000003202 0.000006516 -0.000014146 40 1 0.000003576 -0.000014270 -0.000006043 41 1 -0.000002579 -0.000003849 0.000011630 42 1 0.000009107 -0.000007791 0.000002609 43 1 -0.000010521 0.000022769 -0.000008606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120852 RMS 0.000030064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094777 RMS 0.000018132 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= -1.07D-06 DEPred=-1.29D-06 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 7.50D-03 DXNew= 1.5573D-01 2.2501D-02 Trust test= 8.36D-01 RLast= 7.50D-03 DXMaxT set to 9.26D-02 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00837 0.00895 0.01075 0.01083 Eigenvalues --- 0.01179 0.01453 0.01491 0.01602 0.01639 Eigenvalues --- 0.01729 0.01737 0.01763 0.01957 0.02020 Eigenvalues --- 0.02021 0.02037 0.02058 0.02086 0.02093 Eigenvalues --- 0.02124 0.02129 0.02130 0.02156 0.02162 Eigenvalues --- 0.02166 0.02192 0.02234 0.02255 0.02274 Eigenvalues --- 0.02308 0.02412 0.02447 0.02450 0.03267 Eigenvalues --- 0.04120 0.04417 0.05466 0.06830 0.07236 Eigenvalues --- 0.07734 0.08007 0.09493 0.12639 0.13503 Eigenvalues --- 0.15718 0.15979 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16030 0.16043 Eigenvalues --- 0.16310 0.17199 0.19545 0.22018 0.22158 Eigenvalues --- 0.22841 0.22964 0.23418 0.23577 0.23657 Eigenvalues --- 0.23679 0.23999 0.24515 0.24919 0.24971 Eigenvalues --- 0.24995 0.25000 0.25074 0.25201 0.25774 Eigenvalues --- 0.25887 0.26461 0.27198 0.30877 0.32893 Eigenvalues --- 0.33664 0.34360 0.34740 0.34992 0.35000 Eigenvalues --- 0.35232 0.35357 0.35391 0.35413 0.35543 Eigenvalues --- 0.35617 0.35854 0.35879 0.35965 0.36864 Eigenvalues --- 0.38259 0.40036 0.40581 0.41142 0.41881 Eigenvalues --- 0.43061 0.43292 0.43775 0.44797 0.44813 Eigenvalues --- 0.45764 0.45782 0.46086 0.46154 0.47552 Eigenvalues --- 0.47970 0.49040 0.50512 0.50561 0.51225 Eigenvalues --- 0.52348 0.53015 0.53202 0.54526 0.54930 Eigenvalues --- 0.58610 0.62474 1.25602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-6.42950082D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07018 0.08756 -0.04703 -0.12214 0.01143 Iteration 1 RMS(Cart)= 0.00087730 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38754 0.00001 0.00006 0.00009 0.00015 3.38769 R2 3.22071 -0.00001 0.00008 -0.00002 0.00006 3.22077 R3 2.55566 -0.00000 -0.00007 -0.00002 -0.00009 2.55557 R4 2.59926 -0.00002 0.00004 -0.00009 -0.00005 2.59921 R5 1.83109 -0.00009 0.00008 -0.00021 -0.00013 1.83096 R6 2.68516 0.00008 0.00008 0.00025 0.00033 2.68550 R7 2.57969 0.00002 -0.00002 0.00006 0.00004 2.57973 R8 2.49926 -0.00005 -0.00001 -0.00013 -0.00014 2.49912 R9 2.57702 -0.00004 0.00006 -0.00010 -0.00004 2.57698 R10 2.50160 -0.00001 -0.00001 -0.00003 -0.00004 2.50156 R11 2.55823 0.00002 0.00003 0.00006 0.00009 2.55832 R12 2.73707 0.00000 -0.00006 -0.00001 -0.00007 2.73700 R13 2.53879 -0.00000 -0.00001 -0.00003 -0.00004 2.53875 R14 2.54727 0.00003 -0.00005 0.00009 0.00004 2.54731 R15 2.19883 0.00002 -0.00001 0.00002 0.00001 2.19885 R16 2.04329 -0.00002 0.00002 -0.00008 -0.00006 2.04323 R17 2.04051 -0.00002 0.00002 -0.00008 -0.00005 2.04046 R18 2.94452 -0.00001 -0.00003 -0.00006 -0.00009 2.94443 R19 2.05503 -0.00001 0.00001 -0.00004 -0.00003 2.05500 R20 2.06521 -0.00002 0.00003 -0.00008 -0.00006 2.06515 R21 2.97793 -0.00000 -0.00011 0.00003 -0.00009 2.97784 R22 2.80340 -0.00001 0.00008 0.00001 0.00009 2.80349 R23 2.64837 -0.00000 0.00001 -0.00002 -0.00001 2.64836 R24 2.64296 0.00002 0.00003 0.00010 0.00013 2.64308 R25 2.62781 -0.00000 0.00001 -0.00001 0.00001 2.62782 R26 2.04570 -0.00001 0.00003 -0.00004 -0.00001 2.04569 R27 2.64667 0.00004 0.00001 0.00013 0.00014 2.64681 R28 2.60651 0.00001 -0.00006 -0.00001 -0.00006 2.60645 R29 2.05668 -0.00001 0.00001 -0.00003 -0.00003 2.05666 R30 2.58351 -0.00001 -0.00005 -0.00005 -0.00010 2.58342 R31 2.61959 0.00001 -0.00005 0.00005 0.00000 2.61959 R32 2.04823 -0.00000 -0.00000 -0.00002 -0.00002 2.04820 R33 2.64729 -0.00001 -0.00001 -0.00005 -0.00006 2.64723 R34 2.04192 -0.00002 0.00001 -0.00005 -0.00004 2.04187 R35 2.78970 0.00002 -0.00000 0.00007 0.00007 2.78976 R36 2.65547 0.00001 -0.00001 0.00004 0.00003 2.65550 R37 2.65638 0.00001 0.00003 0.00004 0.00006 2.65644 R38 2.62416 0.00000 -0.00003 -0.00001 -0.00004 2.62412 R39 2.04924 -0.00002 0.00003 -0.00008 -0.00006 2.04918 R40 2.65520 0.00000 0.00001 0.00002 0.00004 2.65523 R41 2.04886 -0.00002 0.00002 -0.00005 -0.00003 2.04883 R42 2.65580 0.00001 0.00000 0.00003 0.00003 2.65583 R43 2.70813 -0.00002 -0.00001 -0.00007 -0.00007 2.70806 R44 2.62341 -0.00001 -0.00002 -0.00005 -0.00007 2.62334 R45 2.04911 -0.00001 0.00002 -0.00005 -0.00003 2.04908 R46 2.04721 -0.00001 0.00001 -0.00005 -0.00004 2.04717 A1 1.54988 0.00002 -0.00006 0.00006 0.00000 1.54989 A2 1.90206 0.00002 -0.00010 0.00018 0.00008 1.90214 A3 1.78891 -0.00006 0.00016 -0.00035 -0.00019 1.78872 A4 1.78449 -0.00006 0.00016 -0.00040 -0.00024 1.78425 A5 1.91096 0.00003 -0.00009 0.00019 0.00009 1.91105 A6 2.10993 -0.00003 0.00002 -0.00018 -0.00016 2.10977 A7 2.26197 -0.00000 0.00008 -0.00001 0.00007 2.26204 A8 1.96574 0.00002 -0.00004 0.00009 0.00005 1.96579 A9 2.01238 0.00007 -0.00018 0.00046 0.00028 2.01266 A10 2.14969 -0.00003 0.00009 -0.00021 -0.00012 2.14956 A11 2.12110 -0.00004 0.00009 -0.00026 -0.00017 2.12093 A12 1.92802 0.00002 -0.00004 0.00010 0.00006 1.92807 A13 2.21356 -0.00000 0.00000 -0.00001 -0.00001 2.21355 A14 2.14160 -0.00002 0.00003 -0.00008 -0.00005 2.14156 A15 1.97179 0.00001 -0.00004 0.00001 -0.00003 1.97176 A16 1.87490 -0.00001 0.00006 0.00001 0.00007 1.87497 A17 1.90643 0.00000 0.00000 0.00004 0.00005 1.90648 A18 1.91558 0.00000 0.00000 0.00006 0.00006 1.91565 A19 1.88090 -0.00000 -0.00005 0.00001 -0.00005 1.88085 A20 1.91403 -0.00001 0.00004 -0.00013 -0.00010 1.91393 A21 1.83176 0.00001 -0.00003 0.00001 -0.00002 1.83174 A22 1.94673 0.00000 0.00002 -0.00000 0.00001 1.94675 A23 1.95434 0.00000 -0.00018 0.00020 0.00002 1.95436 A24 1.93275 -0.00000 0.00010 0.00003 0.00013 1.93287 A25 1.93717 -0.00001 0.00013 -0.00014 -0.00001 1.93717 A26 1.86272 -0.00000 -0.00003 -0.00009 -0.00012 1.86260 A27 2.09760 0.00003 0.00005 0.00003 0.00008 2.09768 A28 2.12040 -0.00002 -0.00003 0.00001 -0.00002 2.12039 A29 2.06386 -0.00001 -0.00002 -0.00004 -0.00007 2.06380 A30 2.08118 0.00002 -0.00000 0.00010 0.00010 2.08128 A31 2.13168 -0.00000 0.00005 -0.00004 0.00002 2.13169 A32 2.06860 -0.00001 -0.00007 -0.00005 -0.00011 2.06849 A33 2.06613 -0.00001 0.00001 -0.00004 -0.00003 2.06610 A34 2.08821 0.00002 -0.00002 0.00011 0.00009 2.08830 A35 2.12729 -0.00002 0.00002 -0.00010 -0.00008 2.12721 A36 2.05164 0.00000 -0.00004 -0.00003 -0.00006 2.05157 A37 2.07682 -0.00001 0.00004 -0.00002 0.00001 2.07683 A38 2.15282 0.00001 0.00000 0.00004 0.00004 2.15287 A39 2.12064 0.00000 0.00006 0.00008 0.00014 2.12078 A40 2.06174 -0.00002 -0.00000 0.00002 0.00002 2.06176 A41 2.10253 0.00001 0.00000 0.00003 0.00003 2.10256 A42 2.11801 0.00001 -0.00000 -0.00005 -0.00006 2.11795 A43 2.23918 0.00006 -0.00016 0.00040 0.00024 2.23942 A44 2.03718 -0.00003 0.00008 -0.00021 -0.00014 2.03705 A45 2.00681 -0.00002 0.00008 -0.00019 -0.00010 2.00671 A46 1.95980 -0.00002 0.00005 -0.00011 -0.00006 1.95974 A47 2.19252 0.00004 -0.00008 0.00023 0.00015 2.19267 A48 2.12993 -0.00002 0.00001 -0.00012 -0.00011 2.12982 A49 1.94975 0.00000 -0.00000 -0.00000 -0.00000 1.94975 A50 2.09969 -0.00000 0.00005 -0.00002 0.00003 2.09972 A51 2.23372 0.00000 -0.00005 0.00003 -0.00002 2.23370 A52 1.99954 -0.00001 0.00005 -0.00004 0.00001 1.99955 A53 2.09365 0.00001 -0.00003 0.00005 0.00002 2.09367 A54 2.18996 -0.00000 -0.00002 -0.00002 -0.00004 2.18993 A55 2.12396 0.00000 0.00001 -0.00002 -0.00001 2.12394 A56 2.08409 -0.00000 -0.00000 0.00001 0.00001 2.08410 A57 2.07514 0.00000 -0.00001 0.00001 0.00000 2.07514 A58 2.10819 -0.00000 0.00001 -0.00000 0.00001 2.10820 A59 2.10541 0.00001 -0.00001 0.00005 0.00003 2.10544 A60 2.06957 -0.00001 0.00001 -0.00005 -0.00004 2.06953 A61 2.09197 -0.00001 0.00002 -0.00005 -0.00003 2.09194 A62 2.09973 0.00000 -0.00000 -0.00002 -0.00002 2.09972 A63 2.09148 0.00001 -0.00002 0.00006 0.00005 2.09153 A64 2.09090 0.00001 -0.00003 0.00007 0.00004 2.09095 A65 2.09474 -0.00001 0.00001 -0.00004 -0.00003 2.09471 A66 2.09754 -0.00000 0.00002 -0.00003 -0.00001 2.09753 A67 2.09253 -0.00001 0.00003 -0.00005 -0.00002 2.09251 A68 2.09096 0.00001 -0.00003 0.00006 0.00004 2.09100 A69 2.09969 -0.00000 0.00000 -0.00002 -0.00001 2.09968 A70 2.10762 0.00000 -0.00001 0.00001 0.00000 2.10763 A71 2.07713 0.00000 -0.00002 0.00004 0.00002 2.07715 A72 2.09843 -0.00001 0.00003 -0.00005 -0.00002 2.09841 A73 3.14034 0.00002 0.00019 0.00013 0.00032 3.14066 A74 3.14178 -0.00002 -0.00002 -0.00082 -0.00084 3.14093 D1 -0.00612 0.00003 0.00043 0.00049 0.00092 -0.00519 D2 3.08958 0.00002 0.00024 0.00034 0.00058 3.09017 D3 -0.00016 -0.00004 -0.00043 -0.00056 -0.00099 -0.00115 D4 3.13352 -0.00001 -0.00016 -0.00012 -0.00028 3.13324 D5 -2.91873 0.00002 0.00039 0.00173 0.00212 -2.91661 D6 -0.82499 0.00002 0.00050 0.00177 0.00226 -0.82273 D7 1.26126 0.00003 0.00035 0.00179 0.00213 1.26339 D8 0.00224 0.00003 0.00013 0.00056 0.00069 0.00293 D9 3.13725 -0.00000 -0.00005 0.00006 0.00001 3.13725 D10 -0.00428 -0.00002 -0.00004 -0.00030 -0.00034 -0.00462 D11 3.13495 -0.00001 -0.00010 0.00000 -0.00010 3.13485 D12 -0.00334 0.00002 0.00012 0.00034 0.00046 -0.00288 D13 -3.12009 0.00002 0.00011 0.00025 0.00037 -3.11973 D14 0.00067 -0.00003 -0.00016 -0.00057 -0.00072 -0.00005 D15 -3.13446 -0.00000 0.00002 -0.00008 -0.00005 -3.13451 D16 0.00506 -0.00000 -0.00005 -0.00002 -0.00007 0.00499 D17 -3.13429 -0.00001 0.00001 -0.00030 -0.00030 -3.13459 D18 3.11899 0.00000 -0.00005 0.00008 0.00003 3.11902 D19 -0.02037 -0.00001 0.00001 -0.00021 -0.00019 -0.02056 D20 1.79840 0.00000 0.00002 -0.00004 -0.00002 1.79839 D21 -0.31671 -0.00000 0.00000 -0.00012 -0.00012 -0.31683 D22 -2.39163 0.00001 -0.00007 0.00001 -0.00007 -2.39169 D23 -1.31280 -0.00000 0.00002 -0.00015 -0.00013 -1.31293 D24 2.85528 -0.00001 0.00000 -0.00024 -0.00024 2.85504 D25 0.78036 0.00000 -0.00008 -0.00010 -0.00018 0.78017 D26 0.01096 -0.00002 -0.00032 -0.00027 -0.00059 0.01037 D27 -3.08663 -0.00001 -0.00013 -0.00014 -0.00027 -3.08690 D28 -0.01136 -0.00001 -0.00001 -0.00017 -0.00018 -0.01154 D29 3.13944 0.00000 0.00012 -0.00000 0.00012 3.13956 D30 1.12452 0.00000 0.00004 0.00015 0.00018 1.12471 D31 -0.97850 -0.00000 -0.00002 0.00013 0.00011 -0.97839 D32 -3.04414 0.00001 -0.00012 0.00031 0.00019 -3.04395 D33 -3.06676 0.00000 0.00008 0.00021 0.00029 -3.06647 D34 1.11340 -0.00000 0.00003 0.00019 0.00022 1.11362 D35 -0.95224 0.00001 -0.00008 0.00037 0.00029 -0.95195 D36 -0.98323 -0.00000 0.00010 0.00008 0.00018 -0.98305 D37 -3.08625 -0.00001 0.00004 0.00007 0.00011 -3.08614 D38 1.13130 0.00000 -0.00007 0.00025 0.00018 1.13148 D39 -0.04801 0.00000 -0.00033 0.00022 -0.00011 -0.04811 D40 -3.13341 0.00000 -0.00021 0.00007 -0.00014 -3.13355 D41 1.98514 0.00002 -0.00030 0.00025 -0.00005 1.98509 D42 -1.10026 0.00002 -0.00018 0.00010 -0.00009 -1.10035 D43 -2.18769 -0.00000 -0.00010 0.00004 -0.00006 -2.18775 D44 1.01009 -0.00000 0.00002 -0.00011 -0.00010 1.01000 D45 0.12456 0.00001 -0.00033 0.00062 0.00030 0.12486 D46 -3.01136 0.00001 -0.00030 0.00056 0.00026 -3.01109 D47 -1.91618 0.00000 -0.00026 0.00058 0.00032 -1.91586 D48 1.23108 0.00000 -0.00023 0.00051 0.00029 1.23137 D49 2.25947 0.00001 -0.00044 0.00068 0.00024 2.25972 D50 -0.87645 0.00001 -0.00041 0.00062 0.00021 -0.87624 D51 -3.10751 -0.00000 0.00005 -0.00021 -0.00016 -3.10767 D52 -0.02985 0.00000 -0.00028 0.00012 -0.00015 -0.03000 D53 -0.02031 -0.00000 -0.00006 -0.00006 -0.00013 -0.02044 D54 3.05735 0.00000 -0.00039 0.00027 -0.00012 3.05723 D55 0.05592 0.00001 -0.00008 0.00061 0.00053 0.05645 D56 -3.13130 0.00001 -0.00015 0.00045 0.00030 -3.13101 D57 -3.03053 0.00001 0.00003 0.00046 0.00049 -3.03004 D58 0.06543 0.00001 -0.00004 0.00030 0.00026 0.06569 D59 -3.13617 0.00001 -0.00007 0.00026 0.00019 -3.13598 D60 -0.05474 -0.00000 0.00012 -0.00026 -0.00014 -0.05488 D61 0.06704 -0.00000 0.00024 -0.00007 0.00017 0.06721 D62 -3.13472 -0.00001 0.00043 -0.00058 -0.00016 -3.13488 D63 -3.11841 -0.00000 0.00012 -0.00018 -0.00006 -3.11847 D64 0.08723 -0.00000 0.00007 -0.00001 0.00006 0.08730 D65 0.08409 0.00001 -0.00007 0.00035 0.00027 0.08436 D66 -2.99345 0.00001 -0.00012 0.00052 0.00040 -2.99305 D67 -0.03852 -0.00000 -0.00003 -0.00012 -0.00015 -0.03866 D68 3.03600 -0.00001 0.00002 -0.00030 -0.00028 3.03572 D69 3.05912 -0.00001 0.00002 -0.00038 -0.00036 3.05877 D70 -0.03578 -0.00001 0.00008 -0.00021 -0.00012 -0.03590 D71 0.06628 0.00002 0.00004 0.00059 0.00063 0.06691 D72 -3.12540 0.00001 -0.00017 0.00043 0.00026 -3.12515 D73 -3.08090 0.00002 0.00001 0.00065 0.00066 -3.08024 D74 0.01060 0.00001 -0.00020 0.00049 0.00029 0.01089 D75 0.00650 0.00003 0.00035 0.00055 0.00090 0.00740 D76 3.13829 0.00002 0.00021 0.00037 0.00059 3.13888 D77 -3.12643 0.00000 0.00006 0.00006 0.00012 -3.12631 D78 0.00536 -0.00001 -0.00007 -0.00011 -0.00019 0.00517 D79 -3.08133 -0.00001 -0.00019 -0.00035 -0.00055 -3.08187 D80 0.06001 -0.00001 -0.00016 -0.00036 -0.00052 0.05949 D81 0.07055 0.00000 -0.00005 -0.00017 -0.00022 0.07034 D82 -3.07129 0.00000 -0.00002 -0.00017 -0.00019 -3.07148 D83 -3.13920 0.00000 0.00001 0.00000 0.00002 -3.13918 D84 0.00789 -0.00000 0.00001 -0.00004 -0.00003 0.00786 D85 0.00265 -0.00000 -0.00002 0.00001 -0.00001 0.00264 D86 -3.13345 -0.00000 -0.00002 -0.00004 -0.00006 -3.13351 D87 3.13943 -0.00000 -0.00002 -0.00001 -0.00002 3.13941 D88 -0.00129 -0.00000 -0.00003 0.00003 -0.00000 -0.00130 D89 -0.00241 -0.00000 0.00002 -0.00001 0.00000 -0.00240 D90 3.14005 0.00000 0.00000 0.00002 0.00002 3.14007 D91 -0.00100 0.00000 0.00001 -0.00001 0.00000 -0.00099 D92 -3.14065 -0.00000 0.00000 -0.00001 -0.00001 -3.14066 D93 3.13522 0.00000 0.00001 0.00004 0.00005 3.13526 D94 -0.00444 0.00000 0.00000 0.00003 0.00004 -0.00440 D95 -0.00094 0.00000 0.00000 0.00001 0.00001 -0.00092 D96 3.14151 0.00000 -0.00001 0.00003 0.00002 3.14154 D97 3.13873 0.00000 0.00001 0.00002 0.00002 3.13875 D98 -0.00201 0.00000 -0.00000 0.00004 0.00003 -0.00198 D99 0.00118 -0.00000 -0.00001 -0.00001 -0.00002 0.00116 D100 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D101 -3.14127 -0.00000 0.00000 -0.00003 -0.00003 -3.14130 D102 -0.00026 -0.00000 0.00001 -0.00002 -0.00001 -0.00028 D103 0.00051 0.00000 -0.00000 0.00001 0.00001 0.00052 D104 3.14123 0.00000 0.00001 -0.00002 -0.00001 3.14122 D105 -3.14049 -0.00000 -0.00000 -0.00000 -0.00001 -3.14050 D106 0.00022 -0.00000 0.00001 -0.00003 -0.00002 0.00020 Item Value Threshold Converged? Maximum Force 0.000095 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.004505 0.000006 NO RMS Displacement 0.000877 0.000004 NO Predicted change in Energy=-3.210999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177015 5.324087 7.730997 2 9 0 -0.343464 7.442840 1.381996 3 9 0 2.915182 10.183690 4.810040 4 8 0 2.683717 5.923073 5.015091 5 1 0 1.732892 5.738769 4.987912 6 7 0 5.236417 6.057992 1.639121 7 7 0 4.966456 8.135555 2.517962 8 7 0 4.760516 7.180141 3.468961 9 7 0 1.864005 7.709611 8.758853 10 7 0 -0.067367 9.173089 15.991199 11 6 0 5.246777 7.409520 1.447142 12 6 0 4.923465 5.953505 2.919781 13 6 0 4.393262 7.544757 4.821708 14 6 0 2.879733 7.326623 5.120723 15 6 0 1.987542 8.114731 4.088229 16 6 0 1.181571 7.418256 3.177516 17 6 0 0.433215 8.132350 2.248136 18 6 0 0.410197 9.532739 2.235846 19 6 0 1.240076 10.192105 3.118415 20 6 0 2.024361 9.510535 4.006830 21 6 0 2.525236 7.836874 6.467898 22 6 0 2.182567 7.111874 7.598642 23 6 0 1.746854 5.482686 9.372534 24 6 0 1.628406 6.826595 9.749723 25 6 0 1.266684 7.309592 11.097043 26 6 0 1.082629 6.425330 12.173553 27 6 0 0.739696 6.899944 13.432687 28 6 0 0.574574 8.279954 13.639037 29 6 0 0.758581 9.173071 12.569623 30 6 0 1.101057 8.688466 11.314631 31 6 0 0.220629 8.773453 14.937032 32 1 0 5.472937 7.869969 0.495353 33 1 0 4.803223 5.040950 3.484292 34 1 0 1.164719 6.336757 3.133370 35 1 0 -0.295622 10.043034 1.583239 36 1 0 2.525784 8.913019 6.597008 37 1 0 1.593896 4.604633 9.983381 38 1 0 1.210592 5.356955 12.039098 39 1 0 0.600468 6.210687 14.257921 40 1 0 0.631707 10.238100 12.728942 41 1 0 1.243893 9.371951 10.486371 42 1 0 4.647242 8.593489 4.956706 43 1 0 4.963678 6.934648 5.526454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152044 0.000000 3 F 5.717746 5.466491 0.000000 4 O 2.826955 4.967182 4.271824 0.000000 5 H 2.809577 4.496414 4.602910 0.968904 0.000000 6 N 6.856348 5.754909 5.697741 4.234578 4.857056 7 N 6.546836 5.474077 3.695431 4.042478 4.722412 8 N 5.318305 5.520420 3.771613 2.878165 3.681206 9 N 2.616331 7.704680 4.776941 4.228404 4.256925 10 N 9.385254 14.713898 11.616162 11.773105 11.666525 11 C 7.297897 5.590720 4.943829 4.637787 5.260784 12 C 5.575567 5.685370 5.049827 3.067201 3.808285 13 C 4.278678 5.854791 3.024703 2.364276 3.219750 14 C 3.364148 4.937670 2.874128 1.421103 1.963203 15 C 4.592750 3.634381 2.379521 2.479335 2.553326 16 C 5.109857 2.355892 3.649407 2.805120 2.530250 17 C 6.402260 1.352350 4.114792 4.195439 3.863258 18 C 7.143604 2.380071 3.650366 5.091443 4.870072 19 C 6.771363 3.616795 2.380682 4.889388 4.854904 20 C 5.605272 4.095328 1.375444 3.784340 3.908158 21 C 2.833861 5.852443 2.899672 2.407986 2.687045 22 C 1.792688 6.718412 4.212966 2.887756 2.983880 23 C 1.704358 8.488835 6.654381 4.478723 4.392117 24 C 2.575608 8.618984 6.109529 4.934245 4.885605 25 C 4.012630 9.848475 7.106644 6.396918 6.325055 26 C 4.706031 10.932830 8.467871 7.352504 7.247596 27 C 6.087568 12.111446 9.479755 8.694217 8.581899 28 C 6.797787 12.319846 9.330265 9.185631 9.090726 29 C 6.343417 11.374146 8.116859 8.446277 8.380099 30 C 5.031816 10.114122 6.916390 7.059491 7.009088 31 C 8.225115 13.631864 10.573804 10.613029 10.511006 32 H 8.348602 5.899075 5.523762 5.656694 6.221980 33 H 5.001163 6.056163 5.636496 2.759310 3.489234 34 H 4.815435 2.562293 4.546894 2.453439 2.029713 35 H 8.134944 2.608409 4.554261 6.134179 5.850928 36 H 3.779947 6.131098 2.226991 3.386323 3.646058 37 H 2.435339 9.262429 7.722379 5.254512 5.124480 38 H 4.415291 10.969951 8.857893 7.199115 7.080806 39 H 6.772910 12.969142 10.507383 9.479059 9.350838 40 H 7.177392 11.726790 8.241736 9.073792 9.021094 41 H 4.984777 9.440911 5.972676 6.625916 6.608494 42 H 4.948504 6.245774 2.355904 3.315111 4.079686 43 H 3.901205 6.752818 3.907155 2.546173 3.486852 6 7 8 9 10 6 N 0.000000 7 N 2.271896 0.000000 8 N 2.198639 1.363681 0.000000 9 N 8.049322 6.982503 6.054178 0.000000 10 N 15.614611 14.420262 13.567857 7.627502 0.000000 11 C 1.365134 1.323768 2.092084 8.061905 15.584604 12 C 1.322477 2.219155 1.353804 6.821947 14.357440 13 C 3.612512 2.446394 1.448360 4.682459 12.136976 14 C 4.391462 3.432659 2.507413 3.796627 11.413241 15 C 4.558892 3.367506 2.991043 4.689788 12.125323 16 C 4.545190 3.908309 3.598679 5.630447 12.993450 17 C 5.267315 4.541265 4.595938 6.679469 13.791501 18 C 5.976817 4.774014 5.097114 6.927263 13.768339 19 C 5.937166 4.298354 4.646322 6.194078 12.979074 20 C 5.276685 3.572565 3.634087 5.084365 12.170222 21 C 5.816529 4.653038 3.797552 2.387864 9.959936 22 C 6.778832 5.883135 4.868753 1.343451 8.930051 23 C 8.503747 8.024258 6.842199 2.312904 7.792123 24 C 8.910127 8.071823 7.027310 1.347980 6.880239 25 C 10.333324 9.379294 8.391142 2.446210 5.404171 26 C 11.329746 10.547010 9.479795 3.730965 4.842219 27 C 12.649806 11.769599 10.748086 4.874870 3.516321 28 C 13.063992 11.957750 11.052699 5.079776 2.596621 29 C 12.215998 10.946166 10.139493 4.229143 3.519853 30 C 10.846018 9.624366 8.787561 2.841171 4.844621 31 C 14.469496 13.310263 12.436474 6.480921 1.163580 32 H 2.155785 2.101905 3.134605 9.018622 16.508008 33 H 2.150974 3.246078 2.139672 6.601647 14.043501 34 H 4.346172 4.250601 3.708595 5.832648 13.224469 35 H 6.818147 5.674649 6.108734 7.848457 14.436003 36 H 6.330826 4.816632 4.216821 2.561194 9.748994 37 H 9.219918 8.920429 7.687548 3.348629 7.728160 38 H 11.173999 10.605620 9.453741 4.089248 5.640492 39 H 13.444310 12.672554 11.603772 5.838069 3.496580 40 H 12.714590 11.290476 10.589874 4.865534 3.502181 41 H 10.256530 8.881537 8.149523 2.476334 5.662338 42 H 4.216900 2.501815 2.055182 4.794160 12.013471 43 H 3.994281 3.239323 2.082024 4.544990 11.825096 11 12 13 14 15 11 C 0.000000 12 C 2.095990 0.000000 13 C 3.483457 2.535848 0.000000 14 C 4.370923 3.302490 1.558128 0.000000 15 C 4.253854 3.828291 2.578827 1.575805 0.000000 16 C 4.418164 4.026623 3.610309 2.582287 1.401452 17 C 4.932996 5.035952 4.759255 3.858290 2.408773 18 C 5.340657 5.800713 5.148162 4.391819 2.816041 19 C 5.156510 5.618945 4.455586 3.861178 2.411375 20 C 4.620631 4.715818 3.184337 2.596515 1.398660 21 C 5.726902 4.678431 2.506949 1.483544 2.455431 22 C 6.878876 5.544915 3.575741 2.583068 3.656058 23 C 8.875471 7.207673 5.653815 4.770893 5.908424 24 C 9.075531 7.633336 5.696097 4.821151 5.817284 25 C 10.438952 9.059726 7.015028 6.190204 7.091640 26 C 11.548361 10.030301 8.140210 7.333780 8.309357 27 C 12.815098 11.354333 9.376208 8.593635 9.505352 28 C 13.085467 11.799478 9.636814 8.876051 9.656175 29 C 12.122855 10.992330 8.711630 7.962083 8.635072 30 C 10.779148 9.621036 7.369174 6.586562 7.303144 31 C 14.460277 13.209205 11.010919 10.272491 11.011468 32 H 1.081233 3.138886 4.470885 5.330476 5.011651 33 H 3.155447 1.079763 2.868066 3.406174 4.211998 34 H 4.545040 3.784266 3.838390 2.805473 2.179447 35 H 6.137761 6.763834 6.222114 5.474994 3.899508 36 H 6.015433 5.294299 2.917414 2.195757 2.687181 37 H 9.699397 7.924641 6.566860 5.719096 6.872304 38 H 11.519260 9.864241 8.185755 7.384412 8.451349 39 H 13.679965 12.137046 10.257053 9.483078 10.438965 40 H 12.513143 11.532414 9.161208 8.450758 9.000494 41 H 10.078784 9.081757 6.733912 5.970722 6.562761 42 H 3.752102 3.345875 1.087460 2.180811 2.838567 43 H 4.116605 2.785500 1.092828 2.158955 3.509768 16 17 18 19 20 16 C 0.000000 17 C 1.390580 0.000000 18 C 2.439836 1.400632 0.000000 19 C 2.775096 2.377184 1.379272 0.000000 20 C 2.403267 2.743018 2.396331 1.367085 0.000000 21 C 3.578727 4.719136 5.025895 4.291595 3.018091 22 C 4.543371 5.720972 6.145036 5.518020 4.322004 23 C 6.514923 7.713846 8.313958 7.845346 6.715011 24 C 6.613897 7.707613 8.078713 7.446590 6.351468 25 C 7.920730 8.926072 9.175880 8.483401 7.462530 26 C 9.051208 10.092054 10.433896 9.808614 8.780702 27 C 10.277764 11.256418 11.506930 10.838492 9.864702 28 C 10.514485 11.392735 11.472980 10.713669 9.818128 29 C 9.563994 10.378924 10.345902 9.518172 8.662420 30 C 8.236053 9.108052 9.144093 8.334160 7.411629 31 C 11.876287 12.706860 12.725274 11.947031 11.102525 32 H 5.080735 5.342273 5.605841 5.494532 5.187928 33 H 4.343047 5.493797 6.405737 6.274096 5.288886 34 H 1.082531 2.131406 3.404285 3.856114 3.402174 35 H 3.407826 2.150350 1.088336 2.176546 3.397008 36 H 3.966630 4.888863 4.886666 3.922973 2.705083 37 H 7.376062 8.580558 9.258060 8.858487 7.744182 38 H 9.098211 10.206374 10.685578 10.146829 9.079195 39 H 11.161151 12.163705 12.474075 11.846915 10.862843 40 H 9.974147 10.692094 10.519110 9.629873 8.862509 41 H 7.565723 8.370324 8.294099 7.413464 6.527847 42 H 4.069099 5.030609 5.122287 4.188516 2.936451 43 H 4.478362 5.719000 6.189699 5.502263 4.193333 21 22 23 24 25 21 C 0.000000 22 C 1.386228 0.000000 23 C 3.819030 2.447610 0.000000 24 C 3.548992 2.239560 1.400855 0.000000 25 C 4.826071 3.621704 2.557749 1.476279 0.000000 26 C 6.052113 4.755104 3.029106 2.516711 1.405229 27 C 7.250812 6.013557 4.416767 3.789381 2.429148 28 C 7.444907 6.358964 5.234692 4.283641 2.807553 29 C 6.491344 5.566590 4.981667 3.770196 2.428830 30 C 5.122921 4.178981 3.803396 2.488694 1.405728 31 C 8.826926 7.775732 6.642451 5.716665 4.240594 32 H 6.660430 7.864983 9.919030 10.075337 11.419388 33 H 4.680632 5.299476 6.648903 7.247318 8.695276 34 H 3.901337 4.644941 6.324198 6.650645 8.023521 35 H 6.056754 7.135698 9.254274 8.985478 10.021225 36 H 1.083863 2.089304 4.480788 3.885623 4.940306 37 H 4.865532 3.509953 1.080513 2.234481 2.943487 38 H 6.238314 4.872589 2.722857 2.752389 2.168734 39 H 8.187410 6.903707 5.070621 4.664745 3.412124 40 H 6.967927 6.204710 5.926465 4.637620 3.412103 41 H 4.488477 3.785239 4.076762 2.677562 2.150991 42 H 2.712762 3.905078 6.130977 5.933658 7.126030 43 H 2.765199 3.472744 5.220008 5.382538 6.696253 26 27 28 29 30 26 C 0.000000 27 C 1.388625 0.000000 28 C 2.417725 1.405088 0.000000 29 C 2.794988 2.431531 1.405405 0.000000 30 C 2.420717 2.795631 2.418042 1.388213 0.000000 31 C 3.727404 2.458154 1.433042 2.460429 3.728829 32 H 12.559544 13.810110 14.032765 13.027326 11.697865 33 H 9.553145 10.905901 11.466973 10.769252 9.398118 34 H 9.040990 10.323456 10.700155 9.861668 8.512792 35 H 11.275730 12.302857 12.215070 11.071080 9.923989 36 H 6.274484 7.346366 7.334723 6.234001 4.933177 37 H 2.893646 4.230346 5.283070 5.315734 4.323519 38 H 1.084379 2.131818 3.392381 3.879241 3.411132 39 H 2.150149 1.084192 2.159990 3.413366 3.879811 40 H 3.879304 3.413239 2.160063 1.084328 2.149867 41 H 3.399289 3.878893 3.402903 2.148260 1.083314 42 H 8.336082 9.485740 9.595197 8.568203 7.280636 43 H 7.714004 8.963913 9.321378 8.502917 7.176260 31 32 33 34 35 31 C 0.000000 32 H 15.393671 0.000000 33 H 12.887863 4.169607 0.000000 34 H 12.089468 5.279263 3.878269 0.000000 35 H 13.423938 6.259551 7.391418 4.274575 0.000000 36 H 8.653856 6.855936 5.465222 4.526192 5.863032 37 H 6.618428 10.757884 7.261426 7.078636 10.183755 38 H 4.588083 12.559494 9.283941 8.959582 11.556513 39 H 2.678290 14.693620 11.623361 11.139565 13.271677 40 H 2.681387 13.368106 11.396292 10.372058 11.185914 41 H 4.605828 10.952680 8.969700 7.955206 9.060144 42 H 10.919441 4.594445 3.848749 4.532699 6.157383 43 H 10.697508 5.142582 2.789672 4.529505 7.271261 36 37 38 39 40 36 H 0.000000 37 H 5.558609 0.000000 38 H 6.632621 2.222360 0.000000 39 H 8.348595 4.673115 2.454442 0.000000 40 H 6.553165 6.340336 4.963524 4.307994 0.000000 41 H 4.120802 4.806540 4.304912 4.963082 2.480748 42 H 2.700606 7.106431 8.511521 10.419536 8.901512 43 H 3.317132 6.053809 7.680449 9.787759 9.030758 41 42 43 41 H 0.000000 42 H 6.539570 0.000000 43 H 6.661683 1.782273 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101692 0.0577604 0.0546049 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1399141861 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.001310 -0.000671 0.000503 Rot= 1.000000 0.000013 0.000002 -0.000037 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37956747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1938 42. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2032 759. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871319 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000033849 0.000024678 -0.000006397 2 9 -0.000009178 -0.000014407 -0.000019184 3 9 -0.000003286 -0.000019640 -0.000005485 4 8 -0.000027710 0.000005008 0.000055708 5 1 0.000039749 0.000008397 0.000009871 6 7 -0.000019941 0.000016878 -0.000034842 7 7 -0.000023397 -0.000047663 -0.000020964 8 7 0.000016998 -0.000011997 0.000009695 9 7 -0.000001601 0.000002770 0.000001594 10 7 0.000015709 0.000000256 0.000014996 11 6 0.000046349 0.000040024 -0.000046955 12 6 -0.000006892 0.000015436 0.000057330 13 6 -0.000023487 -0.000016882 0.000026031 14 6 -0.000029718 0.000007212 -0.000004633 15 6 0.000017892 0.000001759 0.000030548 16 6 0.000004429 0.000018768 -0.000008801 17 6 0.000000238 0.000018668 0.000005203 18 6 -0.000002454 -0.000027995 -0.000003501 19 6 -0.000004306 0.000039661 0.000011311 20 6 0.000016371 -0.000020556 -0.000005634 21 6 0.000017188 -0.000045577 -0.000032019 22 6 0.000014171 -0.000020578 -0.000000597 23 6 0.000032886 -0.000001684 -0.000036496 24 6 -0.000022424 0.000014049 0.000026545 25 6 -0.000003237 0.000014889 -0.000002322 26 6 0.000006145 -0.000010522 -0.000027463 27 6 -0.000005502 0.000016677 0.000028567 28 6 0.000018399 -0.000018825 -0.000004089 29 6 -0.000004296 0.000016124 0.000021482 30 6 0.000009973 -0.000034385 -0.000019260 31 6 -0.000031821 0.000005047 -0.000012191 32 1 0.000000985 0.000000478 -0.000008892 33 1 -0.000000802 0.000006524 0.000010429 34 1 -0.000011998 0.000006257 -0.000000228 35 1 -0.000005971 -0.000004648 0.000000246 36 1 -0.000001357 0.000007698 -0.000000711 37 1 0.000004788 -0.000005887 -0.000004959 38 1 -0.000001193 0.000003688 0.000000771 39 1 0.000001401 0.000003424 -0.000001940 40 1 0.000001757 -0.000006378 0.000000600 41 1 -0.000000076 0.000002151 -0.000002746 42 1 0.000007886 0.000004128 -0.000005896 43 1 0.000001183 0.000006977 0.000005278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057330 RMS 0.000019151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073900 RMS 0.000016584 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= -1.75D-07 DEPred=-3.21D-07 R= 5.46D-01 Trust test= 5.46D-01 RLast= 5.04D-03 DXMaxT set to 9.26D-02 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00642 0.00905 0.01076 0.01083 Eigenvalues --- 0.01220 0.01450 0.01498 0.01601 0.01713 Eigenvalues --- 0.01730 0.01740 0.01768 0.01957 0.02020 Eigenvalues --- 0.02021 0.02028 0.02053 0.02086 0.02093 Eigenvalues --- 0.02125 0.02129 0.02130 0.02158 0.02162 Eigenvalues --- 0.02166 0.02191 0.02232 0.02253 0.02304 Eigenvalues --- 0.02324 0.02419 0.02447 0.02449 0.03199 Eigenvalues --- 0.04354 0.05121 0.05454 0.06830 0.07250 Eigenvalues --- 0.07582 0.08014 0.09504 0.12493 0.13393 Eigenvalues --- 0.15715 0.15951 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16013 0.16070 Eigenvalues --- 0.16237 0.17362 0.19873 0.22021 0.22102 Eigenvalues --- 0.22817 0.22954 0.23245 0.23585 0.23642 Eigenvalues --- 0.23694 0.23976 0.24664 0.24905 0.24946 Eigenvalues --- 0.24993 0.24999 0.25118 0.25393 0.25783 Eigenvalues --- 0.25837 0.26690 0.27604 0.32487 0.33267 Eigenvalues --- 0.34299 0.34526 0.34913 0.34999 0.35171 Eigenvalues --- 0.35325 0.35382 0.35397 0.35520 0.35606 Eigenvalues --- 0.35669 0.35871 0.35916 0.36542 0.37330 Eigenvalues --- 0.39317 0.40129 0.40593 0.41173 0.41888 Eigenvalues --- 0.43073 0.43296 0.43763 0.44788 0.44970 Eigenvalues --- 0.45683 0.45777 0.46065 0.46140 0.47739 Eigenvalues --- 0.48376 0.49001 0.50628 0.50735 0.51550 Eigenvalues --- 0.52347 0.52815 0.53116 0.54784 0.54968 Eigenvalues --- 0.59005 0.64959 1.25576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.65869023D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90149 0.29001 -0.08519 -0.03408 -0.06183 RFO-DIIS coefs: -0.01041 Iteration 1 RMS(Cart)= 0.00082199 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38769 -0.00003 0.00006 -0.00012 -0.00006 3.38763 R2 3.22077 -0.00003 0.00008 -0.00014 -0.00007 3.22070 R3 2.55557 0.00002 -0.00006 0.00009 0.00002 2.55559 R4 2.59921 -0.00001 0.00004 -0.00000 0.00003 2.59925 R5 1.83096 -0.00004 0.00008 -0.00016 -0.00008 1.83089 R6 2.68550 -0.00002 0.00007 -0.00004 0.00003 2.68552 R7 2.57973 0.00000 -0.00002 0.00003 0.00001 2.57974 R8 2.49912 0.00006 -0.00002 0.00006 0.00003 2.49915 R9 2.57698 0.00003 0.00004 -0.00003 0.00001 2.57699 R10 2.50156 0.00000 -0.00001 0.00001 0.00000 2.50156 R11 2.55832 -0.00004 0.00003 -0.00006 -0.00003 2.55829 R12 2.73700 0.00003 -0.00005 0.00009 0.00003 2.73704 R13 2.53875 0.00001 -0.00001 0.00003 0.00002 2.53878 R14 2.54731 0.00001 -0.00004 0.00003 -0.00001 2.54731 R15 2.19885 0.00001 -0.00001 0.00002 0.00001 2.19885 R16 2.04323 0.00001 0.00002 -0.00002 -0.00000 2.04323 R17 2.04046 0.00000 0.00002 -0.00003 -0.00001 2.04044 R18 2.94443 0.00001 -0.00003 0.00003 -0.00000 2.94443 R19 2.05500 0.00001 0.00001 -0.00001 -0.00000 2.05500 R20 2.06515 0.00000 0.00003 -0.00004 -0.00001 2.06513 R21 2.97784 -0.00001 -0.00011 0.00002 -0.00008 2.97776 R22 2.80349 -0.00006 0.00009 -0.00015 -0.00007 2.80343 R23 2.64836 0.00001 0.00001 0.00000 0.00001 2.64837 R24 2.64308 -0.00002 0.00002 -0.00004 -0.00001 2.64307 R25 2.62782 0.00000 0.00001 -0.00001 0.00000 2.62782 R26 2.04569 -0.00001 0.00003 -0.00004 -0.00001 2.04568 R27 2.64681 -0.00001 0.00001 -0.00001 -0.00000 2.64681 R28 2.60645 0.00002 -0.00005 0.00010 0.00005 2.60650 R29 2.05666 0.00000 0.00001 -0.00001 -0.00000 2.05666 R30 2.58342 0.00002 -0.00004 0.00006 0.00001 2.58343 R31 2.61959 -0.00002 -0.00003 -0.00002 -0.00004 2.61955 R32 2.04820 0.00001 -0.00000 0.00001 0.00001 2.04821 R33 2.64723 0.00002 -0.00001 0.00005 0.00004 2.64727 R34 2.04187 0.00000 0.00001 -0.00002 -0.00001 2.04187 R35 2.78976 -0.00001 0.00000 0.00000 0.00000 2.78977 R36 2.65550 -0.00000 -0.00001 0.00001 0.00000 2.65550 R37 2.65644 -0.00002 0.00002 -0.00004 -0.00002 2.65642 R38 2.62412 0.00003 -0.00002 0.00005 0.00003 2.62415 R39 2.04918 -0.00000 0.00003 -0.00005 -0.00002 2.04916 R40 2.65523 -0.00001 0.00001 -0.00002 -0.00001 2.65522 R41 2.04883 -0.00000 0.00002 -0.00003 -0.00001 2.04881 R42 2.65583 -0.00000 -0.00000 0.00001 0.00000 2.65583 R43 2.70806 0.00001 -0.00000 0.00000 -0.00000 2.70806 R44 2.62334 0.00002 -0.00002 0.00003 0.00001 2.62336 R45 2.04908 -0.00001 0.00002 -0.00004 -0.00002 2.04907 R46 2.04717 0.00000 0.00001 -0.00001 -0.00000 2.04716 A1 1.54989 -0.00000 -0.00004 0.00003 -0.00001 1.54988 A2 1.90214 -0.00000 -0.00009 0.00011 0.00002 1.90216 A3 1.78872 0.00002 0.00010 -0.00009 0.00001 1.78873 A4 1.78425 0.00005 0.00009 -0.00004 0.00005 1.78431 A5 1.91105 -0.00002 -0.00006 0.00003 -0.00003 1.91102 A6 2.10977 0.00003 -0.00001 0.00004 0.00004 2.10981 A7 2.26204 -0.00001 0.00006 -0.00007 -0.00001 2.26203 A8 1.96579 -0.00001 -0.00002 0.00000 -0.00002 1.96578 A9 2.01266 -0.00005 -0.00011 0.00006 -0.00005 2.01262 A10 2.14956 0.00002 0.00005 -0.00004 0.00002 2.14958 A11 2.12093 0.00003 0.00005 -0.00002 0.00003 2.12096 A12 1.92807 0.00000 -0.00003 0.00004 0.00002 1.92809 A13 2.21355 0.00001 -0.00001 0.00005 0.00004 2.21359 A14 2.14156 -0.00001 0.00004 -0.00009 -0.00005 2.14150 A15 1.97176 0.00002 -0.00004 0.00009 0.00004 1.97180 A16 1.87497 -0.00001 0.00005 -0.00011 -0.00006 1.87490 A17 1.90648 0.00000 0.00000 0.00004 0.00005 1.90653 A18 1.91565 0.00000 -0.00000 0.00001 0.00000 1.91565 A19 1.88085 -0.00000 -0.00004 0.00005 0.00001 1.88086 A20 1.91393 -0.00000 0.00004 -0.00008 -0.00004 1.91389 A21 1.83174 0.00001 -0.00005 0.00011 0.00006 1.83180 A22 1.94675 0.00003 -0.00002 0.00024 0.00022 1.94696 A23 1.95436 -0.00005 -0.00009 -0.00016 -0.00026 1.95411 A24 1.93287 -0.00002 0.00008 -0.00003 0.00005 1.93292 A25 1.93717 0.00001 0.00011 -0.00013 -0.00002 1.93715 A26 1.86260 0.00001 -0.00003 -0.00002 -0.00005 1.86255 A27 2.09768 0.00004 0.00003 0.00011 0.00014 2.09782 A28 2.12039 -0.00002 -0.00002 -0.00005 -0.00007 2.12032 A29 2.06380 -0.00001 -0.00001 -0.00006 -0.00007 2.06373 A30 2.08128 0.00001 -0.00001 0.00003 0.00003 2.08131 A31 2.13169 0.00000 0.00004 0.00001 0.00005 2.13175 A32 2.06849 -0.00001 -0.00005 -0.00002 -0.00007 2.06842 A33 2.06610 -0.00000 0.00001 -0.00002 -0.00001 2.06609 A34 2.08830 0.00001 -0.00002 0.00005 0.00003 2.08833 A35 2.12721 -0.00000 0.00002 -0.00003 -0.00002 2.12719 A36 2.05157 0.00001 -0.00003 0.00008 0.00005 2.05162 A37 2.07683 -0.00001 0.00003 -0.00009 -0.00006 2.07678 A38 2.15287 0.00000 0.00000 0.00000 0.00000 2.15287 A39 2.12078 -0.00002 0.00006 -0.00018 -0.00012 2.12066 A40 2.06176 -0.00003 0.00000 -0.00012 -0.00011 2.06164 A41 2.10256 0.00001 0.00001 -0.00000 0.00000 2.10256 A42 2.11795 0.00002 -0.00001 0.00013 0.00012 2.11806 A43 2.23942 -0.00007 -0.00009 -0.00006 -0.00014 2.23927 A44 2.03705 0.00004 0.00004 0.00000 0.00004 2.03709 A45 2.00671 0.00004 0.00005 0.00005 0.00010 2.00681 A46 1.95974 0.00002 0.00003 -0.00000 0.00003 1.95977 A47 2.19267 -0.00006 -0.00003 -0.00007 -0.00009 2.19258 A48 2.12982 0.00004 0.00000 0.00008 0.00008 2.12990 A49 1.94975 0.00001 -0.00001 0.00004 0.00003 1.94978 A50 2.09972 -0.00001 0.00005 -0.00008 -0.00003 2.09968 A51 2.23370 0.00000 -0.00004 0.00005 0.00000 2.23370 A52 1.99955 -0.00002 0.00004 -0.00008 -0.00004 1.99951 A53 2.09367 0.00000 -0.00003 0.00005 0.00003 2.09370 A54 2.18993 0.00001 -0.00001 0.00002 0.00001 2.18994 A55 2.12394 0.00001 0.00001 0.00000 0.00001 2.12396 A56 2.08410 -0.00001 -0.00000 -0.00001 -0.00001 2.08409 A57 2.07514 -0.00000 -0.00001 0.00001 -0.00000 2.07514 A58 2.10820 -0.00000 0.00001 -0.00001 -0.00000 2.10820 A59 2.10544 0.00000 -0.00002 0.00003 0.00001 2.10545 A60 2.06953 -0.00000 0.00001 -0.00002 -0.00001 2.06952 A61 2.09194 -0.00000 0.00002 -0.00003 -0.00001 2.09193 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 -0.00002 0.00002 0.00000 2.09153 A64 2.09095 -0.00000 -0.00003 0.00004 0.00001 2.09095 A65 2.09471 0.00000 0.00001 -0.00002 -0.00000 2.09470 A66 2.09753 -0.00000 0.00002 -0.00003 -0.00001 2.09753 A67 2.09251 -0.00000 0.00003 -0.00003 -0.00001 2.09250 A68 2.09100 -0.00000 -0.00003 0.00003 0.00001 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10763 0.00000 -0.00001 0.00001 0.00001 2.10764 A71 2.07715 -0.00000 -0.00002 0.00002 0.00000 2.07715 A72 2.09841 -0.00000 0.00003 -0.00004 -0.00001 2.09840 A73 3.14066 -0.00001 -0.00016 0.00003 -0.00013 3.14052 A74 3.14093 0.00003 0.00016 0.00075 0.00091 3.14184 D1 -0.00519 -0.00001 -0.00027 0.00005 -0.00023 -0.00542 D2 3.09017 -0.00000 -0.00025 0.00030 0.00005 3.09022 D3 -0.00115 0.00001 0.00030 -0.00007 0.00022 -0.00093 D4 3.13324 0.00000 0.00007 0.00004 0.00011 3.13335 D5 -2.91661 -0.00000 0.00035 -0.00003 0.00032 -2.91629 D6 -0.82273 -0.00001 0.00041 0.00012 0.00053 -0.82219 D7 1.26339 -0.00000 0.00030 0.00015 0.00044 1.26383 D8 0.00293 -0.00002 -0.00018 -0.00003 -0.00022 0.00271 D9 3.13725 0.00000 -0.00001 0.00002 0.00001 3.13727 D10 -0.00462 0.00001 0.00009 0.00004 0.00013 -0.00449 D11 3.13485 0.00001 0.00000 0.00010 0.00011 3.13496 D12 -0.00288 -0.00001 -0.00013 0.00002 -0.00011 -0.00298 D13 -3.11973 -0.00001 -0.00007 -0.00001 -0.00007 -3.11980 D14 -0.00005 0.00002 0.00020 0.00001 0.00020 0.00015 D15 -3.13451 -0.00000 0.00002 -0.00005 -0.00002 -3.13453 D16 0.00499 -0.00000 0.00002 -0.00004 -0.00002 0.00497 D17 -3.13459 0.00000 0.00011 -0.00010 0.00001 -3.13458 D18 3.11902 -0.00000 -0.00004 -0.00001 -0.00005 3.11896 D19 -0.02056 0.00000 0.00004 -0.00007 -0.00003 -0.02059 D20 1.79839 -0.00000 -0.00002 -0.00014 -0.00017 1.79822 D21 -0.31683 -0.00001 -0.00003 -0.00013 -0.00015 -0.31698 D22 -2.39169 0.00000 -0.00010 0.00001 -0.00009 -2.39179 D23 -1.31293 -0.00000 0.00005 -0.00018 -0.00013 -1.31306 D24 2.85504 -0.00000 0.00005 -0.00017 -0.00011 2.85493 D25 0.78017 0.00001 -0.00002 -0.00003 -0.00005 0.78012 D26 0.01037 0.00001 0.00017 -0.00000 0.00017 0.01053 D27 -3.08690 -0.00000 0.00015 -0.00024 -0.00009 -3.08700 D28 -0.01154 0.00000 0.00006 -0.00005 0.00000 -0.01154 D29 3.13956 -0.00000 -0.00003 -0.00003 -0.00006 3.13950 D30 1.12471 0.00003 0.00004 0.00016 0.00020 1.12491 D31 -0.97839 -0.00000 0.00005 -0.00018 -0.00012 -0.97851 D32 -3.04395 -0.00001 -0.00004 -0.00004 -0.00008 -3.04403 D33 -3.06647 0.00002 0.00007 0.00008 0.00015 -3.06632 D34 1.11362 -0.00001 0.00008 -0.00025 -0.00017 1.11345 D35 -0.95195 -0.00002 -0.00001 -0.00012 -0.00013 -0.95207 D36 -0.98305 0.00002 0.00010 0.00001 0.00011 -0.98294 D37 -3.08614 -0.00001 0.00010 -0.00032 -0.00021 -3.08635 D38 1.13148 -0.00002 0.00002 -0.00018 -0.00017 1.13131 D39 -0.04811 -0.00002 -0.00017 0.00025 0.00008 -0.04804 D40 -3.13355 -0.00001 -0.00010 0.00015 0.00006 -3.13349 D41 1.98509 0.00001 -0.00019 0.00051 0.00032 1.98541 D42 -1.10035 0.00001 -0.00012 0.00042 0.00030 -1.10005 D43 -2.18775 0.00002 -0.00003 0.00032 0.00029 -2.18746 D44 1.01000 0.00002 0.00005 0.00023 0.00027 1.01027 D45 0.12486 -0.00002 -0.00027 -0.00059 -0.00086 0.12400 D46 -3.01109 -0.00002 -0.00023 -0.00039 -0.00062 -3.01171 D47 -1.91586 -0.00002 -0.00022 -0.00054 -0.00076 -1.91662 D48 1.23137 -0.00001 -0.00019 -0.00034 -0.00053 1.23084 D49 2.25972 -0.00000 -0.00037 -0.00041 -0.00078 2.25894 D50 -0.87624 0.00000 -0.00033 -0.00021 -0.00054 -0.87678 D51 -3.10767 -0.00000 0.00005 -0.00014 -0.00009 -3.10776 D52 -0.03000 0.00000 -0.00024 0.00024 -0.00000 -0.03001 D53 -0.02044 -0.00000 -0.00002 -0.00005 -0.00007 -0.02051 D54 3.05723 0.00000 -0.00031 0.00033 0.00002 3.05725 D55 0.05645 0.00000 -0.00010 0.00022 0.00011 0.05656 D56 -3.13101 0.00001 -0.00013 0.00037 0.00025 -3.13076 D57 -3.03004 0.00000 -0.00003 0.00012 0.00009 -3.02995 D58 0.06569 0.00001 -0.00006 0.00027 0.00022 0.06591 D59 -3.13598 -0.00000 -0.00004 0.00003 -0.00000 -3.13599 D60 -0.05488 -0.00000 0.00009 -0.00019 -0.00010 -0.05499 D61 0.06721 -0.00001 0.00024 -0.00034 -0.00009 0.06712 D62 -3.13488 -0.00001 0.00037 -0.00055 -0.00019 -3.13507 D63 -3.11847 0.00000 0.00005 -0.00001 0.00004 -3.11844 D64 0.08730 0.00000 0.00005 0.00003 0.00008 0.08737 D65 0.08436 0.00000 -0.00007 0.00021 0.00014 0.08450 D66 -2.99305 0.00000 -0.00008 0.00026 0.00018 -2.99288 D67 -0.03866 0.00000 -0.00000 0.00001 0.00001 -0.03866 D68 3.03572 -0.00000 0.00000 -0.00004 -0.00004 3.03569 D69 3.05877 -0.00000 0.00004 -0.00010 -0.00006 3.05871 D70 -0.03590 -0.00001 0.00007 -0.00026 -0.00019 -0.03609 D71 0.06691 -0.00002 -0.00009 -0.00015 -0.00024 0.06667 D72 -3.12515 -0.00000 -0.00006 0.00012 0.00006 -3.12508 D73 -3.08024 -0.00002 -0.00012 -0.00035 -0.00047 -3.08071 D74 0.01089 -0.00001 -0.00010 -0.00007 -0.00017 0.01072 D75 0.00740 -0.00001 -0.00027 0.00009 -0.00018 0.00722 D76 3.13888 -0.00001 -0.00018 0.00007 -0.00011 3.13877 D77 -3.12631 -0.00000 -0.00002 -0.00004 -0.00006 -3.12637 D78 0.00517 0.00000 0.00007 -0.00006 0.00001 0.00519 D79 -3.08187 0.00000 -0.00002 -0.00018 -0.00020 -3.08207 D80 0.05949 -0.00000 -0.00001 -0.00022 -0.00022 0.05927 D81 0.07034 -0.00000 -0.00012 -0.00016 -0.00028 0.07006 D82 -3.07148 -0.00000 -0.00011 -0.00019 -0.00030 -3.07178 D83 -3.13918 -0.00000 0.00001 -0.00004 -0.00003 -3.13921 D84 0.00786 -0.00000 0.00001 -0.00006 -0.00005 0.00781 D85 0.00264 -0.00000 -0.00000 0.00000 -0.00000 0.00264 D86 -3.13351 -0.00000 -0.00000 -0.00002 -0.00002 -3.13353 D87 3.13941 0.00000 -0.00000 0.00003 0.00003 3.13944 D88 -0.00130 0.00000 -0.00001 0.00005 0.00003 -0.00127 D89 -0.00240 0.00000 0.00001 -0.00001 0.00000 -0.00240 D90 3.14007 0.00000 -0.00000 0.00001 0.00001 3.14008 D91 -0.00099 0.00000 0.00000 0.00001 0.00001 -0.00098 D92 -3.14066 -0.00000 0.00000 -0.00001 -0.00001 -3.14067 D93 3.13526 0.00000 -0.00000 0.00003 0.00003 3.13529 D94 -0.00440 0.00000 -0.00000 0.00001 0.00001 -0.00439 D95 -0.00092 -0.00000 -0.00000 -0.00001 -0.00002 -0.00094 D96 3.14154 -0.00000 -0.00001 -0.00002 -0.00003 3.14150 D97 3.13875 -0.00000 -0.00000 0.00000 0.00000 3.13875 D98 -0.00198 -0.00000 -0.00001 -0.00000 -0.00001 -0.00199 D99 0.00116 0.00000 0.00001 0.00001 0.00002 0.00118 D100 -3.14100 0.00000 -0.00000 0.00001 0.00001 -3.14099 D101 -3.14130 0.00000 0.00001 0.00002 0.00003 -3.14127 D102 -0.00028 0.00000 0.00001 0.00002 0.00002 -0.00025 D103 0.00052 -0.00000 -0.00001 0.00000 -0.00001 0.00051 D104 3.14122 -0.00000 0.00000 -0.00002 -0.00001 3.14121 D105 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D106 0.00020 -0.00000 0.00001 -0.00002 -0.00001 0.00019 Item Value Threshold Converged? Maximum Force 0.000074 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.003399 0.000006 NO RMS Displacement 0.000822 0.000004 NO Predicted change in Energy=-1.324079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176140 5.324538 7.730370 2 9 0 -0.344408 7.442090 1.383184 3 9 0 2.915698 10.183591 4.809275 4 8 0 2.684512 5.923205 5.015859 5 1 0 1.733771 5.738688 4.988585 6 7 0 5.236901 6.057858 1.639216 7 7 0 4.966310 8.135569 2.517447 8 7 0 4.760886 7.180395 3.468806 9 7 0 1.864252 7.709973 8.758777 10 7 0 -0.066525 9.172593 15.991494 11 6 0 5.246874 7.409337 1.446823 12 6 0 4.924216 5.953665 2.919983 13 6 0 4.393668 7.545282 4.821510 14 6 0 2.880235 7.326863 5.120792 15 6 0 1.987672 8.114567 4.088378 16 6 0 1.181339 7.417920 3.178105 17 6 0 0.432597 8.131812 2.248880 18 6 0 0.409462 9.532196 2.236414 19 6 0 1.239709 10.191819 3.118489 20 6 0 2.024453 9.510343 4.006582 21 6 0 2.525855 7.837296 6.467890 22 6 0 2.182761 7.112323 7.598494 23 6 0 1.746038 5.482964 9.371903 24 6 0 1.628091 6.826848 9.749413 25 6 0 1.266416 7.309680 11.096807 26 6 0 1.081557 6.425230 12.173027 27 6 0 0.738713 6.899718 13.432249 28 6 0 0.574486 8.279776 13.638956 29 6 0 0.759309 9.173081 12.569837 30 6 0 1.101689 8.688595 11.314765 31 6 0 0.220601 8.773141 14.937017 32 1 0 5.472719 7.869572 0.494855 33 1 0 4.804402 5.041273 3.484837 34 1 0 1.164381 6.336420 3.134171 35 1 0 -0.296758 10.042294 1.584089 36 1 0 2.526665 8.913452 6.596962 37 1 0 1.592645 4.604826 9.982512 38 1 0 1.208794 5.356813 12.038296 39 1 0 0.598856 6.210323 14.257252 40 1 0 0.633134 10.238142 12.729435 41 1 0 1.245138 9.372223 10.486730 42 1 0 4.647406 8.594120 4.956135 43 1 0 4.964338 6.935585 5.526397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.150102 0.000000 3 F 5.717529 5.466463 0.000000 4 O 2.825848 4.967665 4.271652 0.000000 5 H 2.807952 4.496590 4.602853 0.968865 0.000000 6 N 6.856251 5.756097 5.697273 4.234919 4.857167 7 N 6.546871 5.474595 3.694845 4.042675 4.722380 8 N 5.318462 5.521080 3.771042 2.878407 3.681259 9 N 2.616332 7.703851 4.777331 4.227860 4.256446 10 N 9.385268 14.713076 11.617134 11.772481 11.666052 11 C 7.297860 5.591739 4.943374 4.638136 5.260898 12 C 5.575621 5.686436 5.049340 3.067556 3.808448 13 C 4.279089 5.855092 3.024106 2.364344 3.219743 14 C 3.363770 4.937744 2.873881 1.421118 1.963201 15 C 4.591720 3.634405 2.379450 2.479491 2.553358 16 C 5.108326 2.355892 3.649335 2.805538 2.530383 17 C 6.400583 1.352362 4.114754 4.195859 3.863428 18 C 7.142065 2.380098 3.650362 5.091756 4.870210 19 C 6.770286 3.616866 2.380706 4.889636 4.855073 20 C 5.604513 4.095288 1.375462 3.784425 3.908223 21 C 2.833745 5.852250 2.899669 2.407761 2.686986 22 C 1.792655 6.717545 4.213030 2.887172 2.983301 23 C 1.704323 8.486918 6.654440 4.477685 4.390788 24 C 2.575622 8.617602 6.109879 4.933470 4.884746 25 C 4.012641 9.847171 7.107219 6.396190 6.324303 26 C 4.706042 10.931061 8.468423 7.351636 7.246580 27 C 6.087595 12.109801 9.480441 8.693407 8.581001 28 C 6.797802 12.318686 9.331080 9.184957 9.090103 29 C 6.343432 11.373466 8.117726 8.445749 8.379738 30 C 5.031819 10.113420 6.917156 7.058960 7.008710 31 C 8.225129 13.630750 10.574690 10.612369 10.510417 32 H 8.348491 5.900070 5.523337 5.657024 6.222058 33 H 5.001255 6.057319 5.636024 2.759668 3.489474 34 H 4.813793 2.562207 4.546846 2.454036 2.029862 35 H 8.133217 2.608390 4.554301 6.134485 5.851040 36 H 3.779918 6.131187 2.227201 3.386204 3.646187 37 H 2.435282 9.260167 7.722401 5.253374 5.122974 38 H 4.415317 10.967781 8.858332 7.198136 7.079537 39 H 6.772934 12.967214 10.508039 9.478172 9.349795 40 H 7.177397 11.726505 8.242695 9.073373 9.020934 41 H 4.984781 9.440690 5.973490 6.625553 6.608398 42 H 4.949111 6.245908 2.355164 3.315164 4.079683 43 H 3.902181 6.753188 3.906498 2.546207 3.486885 6 7 8 9 10 6 N 0.000000 7 N 2.271869 0.000000 8 N 2.198654 1.363687 0.000000 9 N 8.049373 6.982700 6.054315 0.000000 10 N 15.614602 14.420638 13.567994 7.627539 0.000000 11 C 1.365141 1.323769 2.092132 8.062084 15.584889 12 C 1.322495 2.219124 1.353791 6.821987 14.357346 13 C 3.612543 2.446440 1.448378 4.682642 12.137133 14 C 4.391540 3.432656 2.507461 3.796568 11.413250 15 C 4.559159 3.367573 2.991197 4.689516 12.125318 16 C 4.545935 3.908643 3.599177 5.629882 12.993037 17 C 5.268236 4.541662 4.596465 6.678798 13.791004 18 C 5.977611 4.774349 5.097514 6.926626 13.768011 19 C 5.937628 4.298485 4.646513 6.193745 12.979189 20 C 5.276731 3.572401 3.633996 5.084325 12.170637 21 C 5.816551 4.653041 3.797550 2.387906 9.960045 22 C 6.778839 5.883215 4.868848 1.343462 8.930087 23 C 8.503592 8.024340 6.842304 2.312891 7.792159 24 C 8.910115 8.072038 7.027476 1.347976 6.880249 25 C 10.333337 9.379592 8.391331 2.446227 5.404178 26 C 11.329740 10.547360 9.480042 3.730988 4.842189 27 C 12.649824 11.769996 10.748341 4.874904 3.516263 28 C 13.064026 11.958130 11.052896 5.079795 2.596624 29 C 12.216052 10.946499 10.139634 4.229156 3.519906 30 C 10.846059 9.624653 8.787687 2.841175 4.844665 31 C 14.469538 13.310672 12.436675 6.480938 1.163583 32 H 2.155801 2.101923 3.134654 9.018809 16.508389 33 H 2.151004 3.246032 2.139624 6.601582 14.043155 34 H 4.347173 4.251112 3.709329 5.832037 13.223833 35 H 6.819102 5.675090 6.109205 7.847665 14.435467 36 H 6.330801 4.816577 4.216703 2.561366 9.749309 37 H 9.219680 8.920480 7.687631 3.348617 7.728209 38 H 11.173986 10.605988 9.454044 4.089282 5.640425 39 H 13.444313 12.672974 11.604055 5.838099 3.496479 40 H 12.714654 11.290790 10.589967 4.865534 3.502277 41 H 10.256592 8.881774 8.149592 2.476328 5.662397 42 H 4.216881 2.501834 2.055151 4.794554 12.013947 43 H 3.994355 3.239406 2.082067 4.545161 11.825060 11 12 13 14 15 11 C 0.000000 12 C 2.096018 0.000000 13 C 3.483527 2.535849 0.000000 14 C 4.371023 3.302589 1.558126 0.000000 15 C 4.254123 3.828568 2.578834 1.575762 0.000000 16 C 4.418821 4.027381 3.610548 2.582358 1.401459 17 C 4.933814 5.036799 4.759467 3.858335 2.408798 18 C 5.341398 5.801393 5.148247 4.391793 2.816059 19 C 5.156941 5.619337 4.455547 3.861155 2.411454 20 C 4.620669 4.715854 3.184141 2.596422 1.398654 21 C 5.726972 4.678445 2.506904 1.483509 2.455320 22 C 6.878958 5.544955 3.575920 2.582925 3.655608 23 C 8.875453 7.207610 5.654129 4.770567 5.907568 24 C 9.075676 7.633348 5.696384 4.820996 5.816772 25 C 10.439166 9.059732 7.015310 6.190110 7.091272 26 C 11.548584 10.030315 8.140601 7.333634 8.308818 27 C 12.815368 11.354346 9.376581 8.593537 9.504929 28 C 13.085755 11.799462 9.637063 8.876014 9.655979 29 C 12.123138 10.992305 8.711766 7.962104 8.635073 30 C 10.779394 9.621014 7.369304 6.586564 7.303091 31 C 14.460592 13.209184 11.011158 10.272470 11.011323 32 H 1.081232 3.138917 4.470957 5.330554 5.011884 33 H 3.155473 1.079757 2.868006 3.406273 4.212288 34 H 4.545882 3.785332 3.838848 2.805672 2.179478 35 H 6.138661 6.764619 6.222223 5.474954 3.899515 36 H 6.015466 5.294220 2.917159 2.195757 2.687327 37 H 9.699313 7.924522 6.567188 5.718714 6.871328 38 H 11.519473 9.864290 8.186257 7.384217 8.450624 39 H 13.680234 12.137062 10.257482 9.482945 10.438437 40 H 12.513436 11.532367 9.161244 8.450826 9.000679 41 H 10.079024 9.081729 6.733919 5.970789 6.562924 42 H 3.752112 3.345824 1.087460 2.180813 2.838514 43 H 4.116697 2.785529 1.092822 2.158958 3.509763 16 17 18 19 20 16 C 0.000000 17 C 1.390581 0.000000 18 C 2.439823 1.400630 0.000000 19 C 2.775154 2.377242 1.379300 0.000000 20 C 2.403216 2.742966 2.396282 1.367093 0.000000 21 C 3.578587 4.718952 5.025654 4.291438 3.018034 22 C 4.542695 5.720209 6.144288 5.517525 4.321735 23 C 6.513531 7.712262 8.312516 7.844417 6.714460 24 C 6.612945 7.706499 8.077693 7.446007 6.351249 25 C 7.919900 8.925076 9.174995 8.482984 7.462496 26 C 9.050084 10.090702 10.432700 9.808000 8.780535 27 C 10.276766 11.255199 11.505871 10.838015 9.864669 28 C 10.513823 11.391920 11.472304 10.713480 9.818316 29 C 9.563647 10.378494 10.345578 9.518224 8.662775 30 C 8.235666 9.107577 9.143702 8.334127 7.411903 31 C 11.875675 12.706103 12.724667 11.946917 11.102782 32 H 5.081314 5.343051 5.606596 5.494967 5.187956 33 H 4.343860 5.494698 6.406438 6.274502 5.288943 34 H 1.082525 2.131357 3.404241 3.856167 3.402148 35 H 3.407785 2.150313 1.088336 2.176573 3.396979 36 H 3.966750 4.888957 4.886694 3.923042 2.705285 37 H 7.374458 8.578719 9.256400 8.857419 7.743533 38 H 9.096807 10.204693 10.684083 10.145994 9.078851 39 H 11.159977 12.162268 12.472821 11.846310 10.862721 40 H 9.974072 10.692001 10.519120 9.630180 8.863049 41 H 7.565671 8.370246 8.294074 7.413686 6.528302 42 H 4.069209 5.030663 5.122211 4.188315 2.936154 43 H 4.478638 5.719244 6.189771 5.502176 4.193106 21 22 23 24 25 21 C 0.000000 22 C 1.386205 0.000000 23 C 3.818938 2.447554 0.000000 24 C 3.548997 2.239555 1.400875 0.000000 25 C 4.826121 3.621717 2.557777 1.476282 0.000000 26 C 6.052149 4.755113 3.029141 2.516724 1.405230 27 C 7.250877 6.013582 4.416821 3.789404 2.429161 28 C 7.444986 6.358984 5.234733 4.283646 2.807556 29 C 6.491437 5.566614 4.981704 3.770196 2.428834 30 C 5.123002 4.178997 3.803415 2.488679 1.405719 31 C 8.827010 7.775751 6.642493 5.716670 4.240596 32 H 6.660495 7.865045 9.918973 10.075479 11.419626 33 H 4.680612 5.299474 6.648777 7.247216 8.695120 34 H 3.901272 4.644276 6.322658 6.649584 8.022544 35 H 6.056457 7.134831 9.252597 8.984245 10.020105 36 H 1.083868 2.089354 4.480840 3.885781 4.940539 37 H 4.865420 3.509889 1.080509 2.234497 2.943521 38 H 6.238338 4.872604 2.722902 2.752417 2.168734 39 H 8.187462 6.903725 5.070672 4.664766 3.412130 40 H 6.968027 6.204728 5.926492 4.637607 3.412098 41 H 4.488575 3.785260 4.076773 2.677540 2.150984 42 H 2.712778 3.905414 6.131577 5.934225 7.126622 43 H 2.765084 3.473038 5.220678 5.382957 6.696570 26 27 28 29 30 26 C 0.000000 27 C 1.388640 0.000000 28 C 2.417728 1.405083 0.000000 29 C 2.794993 2.431534 1.405407 0.000000 30 C 2.420711 2.795634 2.418045 1.388221 0.000000 31 C 3.727408 2.458146 1.433041 2.460427 3.728830 32 H 12.559782 13.810416 14.033115 13.027684 11.698168 33 H 9.552987 10.905716 11.466744 10.769022 9.397915 34 H 9.039671 10.322252 10.699304 9.861162 8.512271 35 H 11.274241 12.301499 12.214146 11.070568 9.923417 36 H 6.274718 7.346635 7.335000 6.234275 4.933435 37 H 2.893689 4.230415 5.283132 5.315793 4.323552 38 H 1.084369 2.131815 3.392369 3.879236 3.411120 39 H 2.150158 1.084184 2.159981 3.413363 3.879807 40 H 3.879301 3.413235 2.160062 1.084319 2.149869 41 H 3.399283 3.878895 3.402902 2.148260 1.083313 42 H 8.336839 9.486484 9.595773 8.568602 7.281017 43 H 7.714540 8.964356 9.321548 8.502864 7.176231 31 32 33 34 35 31 C 0.000000 32 H 15.394064 0.000000 33 H 12.887610 4.169642 0.000000 34 H 12.088651 5.279993 3.879450 0.000000 35 H 13.423081 6.260512 7.392218 4.274481 0.000000 36 H 8.654140 6.855992 5.465087 4.526349 5.863011 37 H 6.618495 10.757750 7.261243 7.076836 10.181818 38 H 4.588072 12.559699 9.283837 8.957959 11.554690 39 H 2.678281 14.693918 11.623176 11.138162 13.270087 40 H 2.681386 13.368495 11.396031 10.371825 11.185786 41 H 4.605826 10.952988 8.969504 7.955045 9.059992 42 H 10.920012 4.594467 3.848648 4.533015 6.157326 43 H 10.697636 5.142684 2.789618 4.530057 7.271352 36 37 38 39 40 36 H 0.000000 37 H 5.558651 0.000000 38 H 6.632840 2.222402 0.000000 39 H 8.348856 4.673183 2.454439 0.000000 40 H 6.553434 6.340387 4.963510 4.307984 0.000000 41 H 4.121053 4.806566 4.304903 4.963076 2.480745 42 H 2.700339 7.107074 8.512415 10.420366 8.901763 43 H 3.316672 6.054561 7.681240 9.788323 9.030502 41 42 43 41 H 0.000000 42 H 6.539752 0.000000 43 H 6.661422 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101569 0.0577613 0.0546088 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1688681351 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000114 -0.000116 0.000087 Rot= 1.000000 0.000003 -0.000006 -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= 37892748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1709 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1968 1861. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871331 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004428 0.000013584 0.000019277 2 9 -0.000003908 -0.000007528 -0.000013312 3 9 -0.000010893 -0.000008868 -0.000009128 4 8 0.000004485 0.000023442 -0.000004675 5 1 -0.000000513 0.000002411 -0.000007564 6 7 0.000003056 0.000012026 -0.000017695 7 7 -0.000003254 -0.000023870 -0.000008867 8 7 0.000011178 -0.000011969 -0.000002759 9 7 0.000005295 0.000003052 -0.000002772 10 7 -0.000013275 -0.000000722 -0.000002500 11 6 0.000007030 0.000021391 -0.000027259 12 6 -0.000013026 0.000012429 0.000038064 13 6 -0.000018423 -0.000009557 0.000012982 14 6 -0.000006078 -0.000010057 0.000017277 15 6 0.000003239 -0.000005216 0.000003209 16 6 0.000004915 0.000007518 -0.000000986 17 6 -0.000000087 0.000014844 0.000012169 18 6 0.000004425 -0.000017719 -0.000000079 19 6 -0.000008597 0.000018879 -0.000001307 20 6 0.000020128 -0.000003649 0.000013148 21 6 0.000005474 -0.000011208 -0.000025045 22 6 -0.000007641 -0.000011803 0.000007770 23 6 0.000007945 0.000002358 -0.000022113 24 6 -0.000010356 0.000001468 0.000021953 25 6 0.000000747 0.000010656 -0.000003981 26 6 0.000004910 -0.000001333 -0.000016122 27 6 -0.000004852 0.000013715 0.000011577 28 6 -0.000007803 -0.000010273 -0.000012424 29 6 -0.000005329 0.000004099 0.000014199 30 6 0.000008697 -0.000023868 -0.000011979 31 6 0.000025867 0.000003707 0.000015277 32 1 0.000001720 0.000001089 -0.000007314 33 1 -0.000002012 -0.000001768 0.000007237 34 1 -0.000006113 -0.000003763 0.000003627 35 1 -0.000005078 -0.000000733 0.000000002 36 1 0.000002024 0.000005087 0.000003867 37 1 0.000001960 -0.000006999 -0.000000503 38 1 0.000000060 -0.000002965 -0.000001115 39 1 0.000000085 -0.000000095 0.000001236 40 1 0.000000157 -0.000001162 0.000001213 41 1 0.000000852 0.000002687 -0.000003388 42 1 0.000002970 0.000002309 -0.000002343 43 1 0.000004448 -0.000001628 0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038064 RMS 0.000010751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037631 RMS 0.000006937 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= -1.25D-07 DEPred=-1.32D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 2.55D-03 DXMaxT set to 9.26D-02 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00476 0.00896 0.01077 0.01083 Eigenvalues --- 0.01230 0.01455 0.01497 0.01600 0.01723 Eigenvalues --- 0.01733 0.01764 0.01922 0.01963 0.02018 Eigenvalues --- 0.02021 0.02043 0.02079 0.02084 0.02093 Eigenvalues --- 0.02110 0.02129 0.02130 0.02152 0.02162 Eigenvalues --- 0.02166 0.02221 0.02235 0.02281 0.02306 Eigenvalues --- 0.02377 0.02411 0.02449 0.02450 0.03290 Eigenvalues --- 0.04350 0.05259 0.05460 0.06836 0.07482 Eigenvalues --- 0.08007 0.08097 0.09484 0.12740 0.13739 Eigenvalues --- 0.15740 0.15852 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16011 0.16065 Eigenvalues --- 0.16497 0.17550 0.19957 0.22030 0.22299 Eigenvalues --- 0.22917 0.23052 0.23530 0.23614 0.23670 Eigenvalues --- 0.23943 0.24040 0.24708 0.24904 0.24942 Eigenvalues --- 0.24999 0.25061 0.25120 0.25318 0.25780 Eigenvalues --- 0.26190 0.26934 0.29635 0.32644 0.33227 Eigenvalues --- 0.34368 0.34472 0.34998 0.35050 0.35251 Eigenvalues --- 0.35359 0.35376 0.35398 0.35549 0.35621 Eigenvalues --- 0.35851 0.35893 0.36116 0.36736 0.37476 Eigenvalues --- 0.38809 0.40301 0.40610 0.41167 0.41877 Eigenvalues --- 0.43090 0.43230 0.43943 0.44777 0.44941 Eigenvalues --- 0.45652 0.45903 0.46074 0.46288 0.47580 Eigenvalues --- 0.48324 0.49276 0.50611 0.50677 0.51650 Eigenvalues --- 0.52356 0.52681 0.53298 0.54757 0.54955 Eigenvalues --- 0.58863 0.64354 1.25567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-7.69705074D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39694 -0.24522 -0.04839 -0.04887 -0.01533 RFO-DIIS coefs: -0.03726 -0.00188 Iteration 1 RMS(Cart)= 0.00069873 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38763 -0.00001 0.00004 -0.00009 -0.00005 3.38757 R2 3.22070 -0.00002 0.00003 -0.00010 -0.00007 3.22063 R3 2.55559 0.00001 -0.00004 0.00007 0.00002 2.55562 R4 2.59925 -0.00002 0.00002 -0.00001 0.00001 2.59925 R5 1.83089 0.00000 -0.00002 -0.00003 -0.00004 1.83084 R6 2.68552 -0.00003 0.00012 -0.00012 -0.00000 2.68552 R7 2.57974 0.00000 0.00001 0.00001 0.00002 2.57976 R8 2.49915 0.00004 -0.00003 0.00007 0.00004 2.49920 R9 2.57699 0.00002 0.00002 -0.00000 0.00002 2.57701 R10 2.50156 0.00000 -0.00001 0.00001 -0.00000 2.50156 R11 2.55829 -0.00002 0.00003 -0.00006 -0.00004 2.55825 R12 2.73704 0.00002 -0.00003 0.00007 0.00004 2.73707 R13 2.53878 0.00000 -0.00001 0.00002 0.00002 2.53879 R14 2.54731 0.00001 -0.00001 0.00001 0.00000 2.54731 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19886 R16 2.04323 0.00001 -0.00000 0.00001 0.00001 2.04324 R17 2.04044 0.00001 -0.00001 0.00001 0.00000 2.04045 R18 2.94443 -0.00000 -0.00003 0.00002 -0.00002 2.94442 R19 2.05500 0.00000 -0.00000 0.00000 -0.00000 2.05500 R20 2.06513 0.00000 -0.00000 0.00000 -0.00000 2.06513 R21 2.97776 -0.00001 -0.00010 0.00001 -0.00009 2.97767 R22 2.80343 -0.00001 0.00004 -0.00006 -0.00002 2.80340 R23 2.64837 -0.00000 0.00001 -0.00001 0.00000 2.64837 R24 2.64307 -0.00000 0.00004 -0.00002 0.00002 2.64309 R25 2.62782 -0.00000 0.00001 -0.00001 -0.00001 2.62781 R26 2.04568 0.00000 0.00001 -0.00000 0.00001 2.04568 R27 2.64681 -0.00001 0.00004 -0.00004 -0.00001 2.64680 R28 2.60650 0.00001 -0.00002 0.00006 0.00004 2.60654 R29 2.05666 0.00000 -0.00000 0.00001 0.00000 2.05666 R30 2.58343 0.00001 -0.00004 0.00006 0.00002 2.58345 R31 2.61955 0.00001 -0.00003 0.00003 -0.00001 2.61954 R32 2.04821 0.00001 -0.00000 0.00002 0.00001 2.04823 R33 2.64727 0.00001 -0.00001 0.00003 0.00003 2.64730 R34 2.04187 0.00001 -0.00001 0.00001 0.00000 2.04187 R35 2.78977 -0.00001 0.00002 -0.00003 -0.00001 2.78975 R36 2.65550 -0.00000 0.00000 -0.00001 -0.00001 2.65550 R37 2.65642 -0.00001 0.00002 -0.00004 -0.00003 2.65640 R38 2.62415 0.00002 -0.00001 0.00004 0.00003 2.62418 R39 2.04916 0.00000 -0.00001 -0.00000 -0.00001 2.04915 R40 2.65522 -0.00001 0.00001 -0.00002 -0.00002 2.65521 R41 2.04881 0.00000 -0.00000 -0.00000 -0.00001 2.04880 R42 2.65583 -0.00000 0.00001 -0.00001 0.00000 2.65583 R43 2.70806 0.00001 -0.00002 0.00003 0.00001 2.70807 R44 2.62336 0.00002 -0.00002 0.00004 0.00002 2.62338 R45 2.04907 -0.00000 -0.00000 -0.00001 -0.00001 2.04906 R46 2.04716 0.00000 -0.00001 0.00001 0.00001 2.04717 A1 1.54988 0.00001 -0.00003 0.00004 0.00001 1.54989 A2 1.90216 -0.00000 -0.00002 0.00002 0.00000 1.90216 A3 1.78873 0.00001 0.00002 0.00001 0.00003 1.78876 A4 1.78431 0.00002 0.00002 0.00004 0.00006 1.78437 A5 1.91102 -0.00001 -0.00002 -0.00000 -0.00003 1.91100 A6 2.10981 0.00002 -0.00002 0.00007 0.00005 2.10986 A7 2.26203 -0.00001 0.00004 -0.00007 -0.00003 2.26201 A8 1.96578 0.00000 -0.00001 0.00001 0.00001 1.96578 A9 2.01262 -0.00003 -0.00002 -0.00005 -0.00007 2.01255 A10 2.14958 0.00001 0.00001 0.00001 0.00002 2.14960 A11 2.12096 0.00002 0.00001 0.00004 0.00005 2.12101 A12 1.92809 -0.00000 0.00000 -0.00000 0.00000 1.92809 A13 2.21359 0.00001 0.00001 0.00004 0.00005 2.21364 A14 2.14150 -0.00000 -0.00001 -0.00003 -0.00005 2.14146 A15 1.97180 0.00000 -0.00001 0.00003 0.00001 1.97181 A16 1.87490 -0.00000 0.00002 -0.00005 -0.00004 1.87487 A17 1.90653 -0.00000 0.00003 -0.00002 0.00000 1.90653 A18 1.91565 0.00000 0.00002 0.00001 0.00003 1.91568 A19 1.88086 0.00000 -0.00003 0.00005 0.00002 1.88088 A20 1.91389 -0.00000 -0.00002 -0.00001 -0.00003 1.91386 A21 1.83180 -0.00000 -0.00001 0.00000 -0.00001 1.83179 A22 1.94696 -0.00001 0.00007 -0.00007 0.00000 1.94696 A23 1.95411 0.00001 -0.00016 0.00010 -0.00005 1.95405 A24 1.93292 0.00000 0.00010 -0.00002 0.00008 1.93300 A25 1.93715 -0.00000 0.00005 -0.00002 0.00003 1.93718 A26 1.86255 -0.00000 -0.00005 0.00001 -0.00004 1.86251 A27 2.09782 -0.00001 0.00008 -0.00004 0.00004 2.09786 A28 2.12032 0.00001 -0.00003 0.00005 0.00002 2.12034 A29 2.06373 0.00000 -0.00005 -0.00000 -0.00005 2.06367 A30 2.08131 0.00000 0.00003 -0.00000 0.00003 2.08134 A31 2.13175 -0.00000 0.00004 -0.00001 0.00004 2.13178 A32 2.06842 -0.00000 -0.00008 0.00002 -0.00006 2.06836 A33 2.06609 -0.00000 -0.00001 -0.00000 -0.00001 2.06608 A34 2.08833 0.00000 0.00002 0.00000 0.00002 2.08835 A35 2.12719 -0.00000 -0.00002 -0.00000 -0.00002 2.12717 A36 2.05162 0.00001 -0.00001 0.00006 0.00005 2.05167 A37 2.07678 -0.00001 0.00000 -0.00006 -0.00005 2.07672 A38 2.15287 -0.00000 0.00001 -0.00001 0.00000 2.15287 A39 2.12066 -0.00001 0.00002 -0.00011 -0.00009 2.12057 A40 2.06164 -0.00000 -0.00003 -0.00002 -0.00005 2.06159 A41 2.10256 0.00000 0.00001 -0.00003 -0.00002 2.10254 A42 2.11806 -0.00000 0.00002 0.00005 0.00008 2.11814 A43 2.23927 0.00002 -0.00006 0.00009 0.00002 2.23930 A44 2.03709 -0.00001 0.00002 -0.00003 -0.00002 2.03707 A45 2.00681 -0.00001 0.00005 -0.00005 -0.00001 2.00680 A46 1.95977 -0.00000 0.00002 -0.00002 -0.00000 1.95977 A47 2.19258 0.00000 -0.00003 0.00002 -0.00001 2.19257 A48 2.12990 -0.00000 0.00001 0.00000 0.00002 2.12992 A49 1.94978 0.00000 0.00001 0.00001 0.00002 1.94980 A50 2.09968 -0.00001 0.00002 -0.00005 -0.00003 2.09965 A51 2.23370 0.00000 -0.00003 0.00004 0.00001 2.23371 A52 1.99951 -0.00001 0.00001 -0.00005 -0.00004 1.99947 A53 2.09370 -0.00000 0.00000 0.00001 0.00001 2.09371 A54 2.18994 0.00001 -0.00001 0.00004 0.00003 2.18996 A55 2.12396 0.00000 0.00001 0.00000 0.00001 2.12397 A56 2.08409 -0.00000 -0.00000 -0.00001 -0.00001 2.08407 A57 2.07514 0.00000 -0.00001 0.00001 0.00000 2.07514 A58 2.10820 -0.00000 0.00000 -0.00001 -0.00000 2.10820 A59 2.10545 -0.00000 0.00001 0.00000 0.00001 2.10546 A60 2.06952 0.00000 -0.00001 0.00000 -0.00001 2.06951 A61 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A62 2.09972 0.00000 -0.00000 0.00001 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 -0.00000 0.00001 0.00000 2.09096 A65 2.09470 0.00000 -0.00000 -0.00000 -0.00000 2.09470 A66 2.09753 0.00000 0.00000 -0.00001 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00001 -0.00001 2.09249 A68 2.09100 -0.00000 -0.00000 0.00000 0.00000 2.09101 A69 2.09968 0.00000 -0.00000 0.00001 0.00001 2.09969 A70 2.10764 0.00000 0.00000 0.00001 0.00001 2.10764 A71 2.07715 -0.00000 -0.00001 0.00001 0.00000 2.07715 A72 2.09840 -0.00000 0.00001 -0.00001 -0.00001 2.09839 A73 3.14052 0.00000 -0.00015 0.00014 -0.00001 3.14052 A74 3.14184 -0.00003 0.00027 -0.00130 -0.00103 3.14081 D1 -0.00542 0.00000 -0.00001 0.00000 -0.00001 -0.00543 D2 3.09022 0.00000 0.00003 0.00004 0.00007 3.09029 D3 -0.00093 -0.00000 0.00001 0.00004 0.00005 -0.00088 D4 3.13335 0.00000 0.00001 0.00004 0.00005 3.13341 D5 -2.91629 0.00001 0.00073 0.00006 0.00078 -2.91551 D6 -0.82219 0.00001 0.00088 -0.00000 0.00087 -0.82132 D7 1.26383 0.00000 0.00075 0.00003 0.00078 1.26461 D8 0.00271 -0.00000 -0.00003 -0.00006 -0.00009 0.00262 D9 3.13727 -0.00000 0.00000 0.00001 0.00001 3.13728 D10 -0.00449 -0.00000 0.00003 -0.00001 0.00002 -0.00448 D11 3.13496 0.00000 0.00002 0.00003 0.00005 3.13501 D12 -0.00298 -0.00000 -0.00001 -0.00010 -0.00011 -0.00309 D13 -3.11980 -0.00000 0.00002 -0.00004 -0.00002 -3.11982 D14 0.00015 0.00000 0.00002 0.00010 0.00013 0.00028 D15 -3.13453 0.00000 -0.00001 0.00003 0.00002 -3.13451 D16 0.00497 0.00000 -0.00001 0.00007 0.00006 0.00503 D17 -3.13458 0.00000 -0.00001 0.00003 0.00002 -3.13456 D18 3.11896 0.00000 -0.00004 0.00001 -0.00003 3.11893 D19 -0.02059 -0.00000 -0.00004 -0.00003 -0.00007 -0.02066 D20 1.79822 -0.00000 -0.00007 -0.00009 -0.00016 1.79805 D21 -0.31698 -0.00000 -0.00010 -0.00008 -0.00018 -0.31716 D22 -2.39179 0.00000 -0.00010 -0.00003 -0.00013 -2.39191 D23 -1.31306 -0.00000 -0.00004 -0.00002 -0.00006 -1.31312 D24 2.85493 -0.00000 -0.00007 -0.00001 -0.00008 2.85485 D25 0.78012 0.00000 -0.00007 0.00005 -0.00002 0.78010 D26 0.01053 -0.00000 0.00001 -0.00004 -0.00003 0.01051 D27 -3.08700 -0.00000 -0.00002 -0.00008 -0.00011 -3.08710 D28 -0.01154 0.00000 -0.00001 0.00007 0.00007 -0.01147 D29 3.13950 0.00000 -0.00001 0.00002 0.00001 3.13950 D30 1.12491 -0.00001 0.00015 -0.00016 -0.00001 1.12490 D31 -0.97851 0.00000 0.00001 -0.00006 -0.00004 -0.97855 D32 -3.04403 0.00000 -0.00002 -0.00004 -0.00006 -3.04409 D33 -3.06632 -0.00001 0.00017 -0.00020 -0.00003 -3.06635 D34 1.11345 0.00000 0.00004 -0.00010 -0.00006 1.11339 D35 -0.95207 0.00000 0.00001 -0.00008 -0.00008 -0.95215 D36 -0.98294 -0.00001 0.00014 -0.00018 -0.00003 -0.98298 D37 -3.08635 0.00000 0.00001 -0.00008 -0.00007 -3.08643 D38 1.13131 0.00000 -0.00002 -0.00006 -0.00009 1.13122 D39 -0.04804 0.00000 -0.00012 0.00021 0.00010 -0.04794 D40 -3.13349 0.00000 -0.00009 0.00007 -0.00002 -3.13352 D41 1.98541 -0.00000 -0.00002 0.00016 0.00014 1.98554 D42 -1.10005 -0.00000 0.00000 0.00002 0.00002 -1.10003 D43 -2.18746 -0.00000 0.00007 0.00012 0.00019 -2.18727 D44 1.01027 -0.00000 0.00009 -0.00002 0.00007 1.01035 D45 0.12400 0.00000 -0.00043 -0.00012 -0.00055 0.12345 D46 -3.01171 0.00000 -0.00033 -0.00011 -0.00044 -3.01215 D47 -1.91662 -0.00000 -0.00035 -0.00017 -0.00053 -1.91715 D48 1.23084 -0.00000 -0.00025 -0.00016 -0.00042 1.23043 D49 2.25894 -0.00001 -0.00047 -0.00014 -0.00061 2.25832 D50 -0.87678 -0.00001 -0.00037 -0.00013 -0.00050 -0.87728 D51 -3.10776 -0.00000 -0.00005 -0.00007 -0.00012 -3.10788 D52 -0.03001 0.00000 -0.00016 0.00014 -0.00002 -0.03003 D53 -0.02051 0.00000 -0.00007 0.00007 -0.00000 -0.02051 D54 3.05725 0.00000 -0.00018 0.00027 0.00009 3.05734 D55 0.05656 0.00000 0.00011 0.00003 0.00014 0.05671 D56 -3.13076 0.00000 0.00009 0.00018 0.00027 -3.13049 D57 -3.02995 -0.00000 0.00013 -0.00011 0.00003 -3.02993 D58 0.06591 0.00000 0.00011 0.00004 0.00015 0.06606 D59 -3.13599 -0.00000 0.00001 -0.00012 -0.00011 -3.13610 D60 -0.05499 -0.00000 -0.00002 -0.00010 -0.00012 -0.05510 D61 0.06712 -0.00001 0.00012 -0.00032 -0.00020 0.06691 D62 -3.13507 -0.00000 0.00008 -0.00029 -0.00021 -3.13528 D63 -3.11844 0.00000 0.00004 0.00005 0.00008 -3.11835 D64 0.08737 0.00000 0.00007 0.00011 0.00018 0.08755 D65 0.08450 0.00000 0.00007 0.00002 0.00009 0.08459 D66 -2.99288 0.00000 0.00011 0.00008 0.00019 -2.99269 D67 -0.03866 0.00000 -0.00003 0.00009 0.00006 -0.03860 D68 3.03569 0.00000 -0.00007 0.00003 -0.00004 3.03564 D69 3.05871 -0.00000 -0.00008 0.00003 -0.00006 3.05865 D70 -0.03609 -0.00000 -0.00006 -0.00012 -0.00018 -0.03627 D71 0.06667 0.00000 -0.00001 -0.00003 -0.00004 0.06663 D72 -3.12508 -0.00000 0.00003 0.00002 0.00005 -3.12504 D73 -3.08071 0.00000 -0.00011 -0.00004 -0.00015 -3.08086 D74 0.01072 -0.00000 -0.00007 0.00000 -0.00006 0.01066 D75 0.00722 -0.00000 -0.00000 -0.00007 -0.00007 0.00714 D76 3.13877 -0.00000 0.00000 -0.00002 -0.00001 3.13876 D77 -3.12637 -0.00000 -0.00000 -0.00008 -0.00008 -3.12645 D78 0.00519 -0.00000 -0.00000 -0.00002 -0.00002 0.00517 D79 -3.08207 -0.00000 -0.00021 -0.00012 -0.00033 -3.08240 D80 0.05927 -0.00000 -0.00021 -0.00013 -0.00033 0.05894 D81 0.07006 -0.00000 -0.00021 -0.00018 -0.00039 0.06967 D82 -3.07178 -0.00000 -0.00021 -0.00019 -0.00039 -3.07218 D83 -3.13921 -0.00000 -0.00000 -0.00001 -0.00001 -3.13922 D84 0.00781 -0.00000 -0.00002 -0.00003 -0.00005 0.00777 D85 0.00264 -0.00000 -0.00001 -0.00000 -0.00001 0.00263 D86 -3.13353 -0.00000 -0.00002 -0.00002 -0.00004 -3.13357 D87 3.13944 0.00000 0.00000 0.00001 0.00001 3.13945 D88 -0.00127 0.00000 0.00000 0.00001 0.00002 -0.00125 D89 -0.00240 0.00000 0.00001 0.00000 0.00001 -0.00239 D90 3.14008 0.00000 0.00001 0.00001 0.00001 3.14010 D91 -0.00098 -0.00000 0.00001 -0.00002 -0.00001 -0.00099 D92 -3.14067 0.00000 -0.00000 0.00000 -0.00000 -3.14067 D93 3.13529 0.00000 0.00002 0.00000 0.00002 3.13531 D94 -0.00439 0.00000 0.00001 0.00002 0.00003 -0.00436 D95 -0.00094 0.00000 -0.00001 0.00004 0.00003 -0.00091 D96 3.14150 0.00000 -0.00001 0.00006 0.00005 3.14155 D97 3.13875 0.00000 0.00001 0.00002 0.00002 3.13877 D98 -0.00199 0.00000 -0.00000 0.00004 0.00004 -0.00195 D99 0.00118 -0.00000 0.00000 -0.00004 -0.00003 0.00114 D100 -3.14099 -0.00000 0.00000 -0.00001 -0.00001 -3.14100 D101 -3.14127 -0.00000 0.00001 -0.00006 -0.00005 -3.14132 D102 -0.00025 -0.00000 0.00001 -0.00003 -0.00002 -0.00028 D103 0.00051 0.00000 -0.00001 0.00002 0.00002 0.00053 D104 3.14121 0.00000 -0.00001 0.00001 0.00001 3.14122 D105 -3.14050 -0.00000 -0.00000 -0.00001 -0.00001 -3.14051 D106 0.00019 -0.00000 -0.00000 -0.00002 -0.00002 0.00017 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003275 0.000006 NO RMS Displacement 0.000699 0.000004 NO Predicted change in Energy=-3.836032D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175738 5.324635 7.730143 2 9 0 -0.344948 7.441505 1.384109 3 9 0 2.915819 10.183605 4.809059 4 8 0 2.685198 5.923257 5.016017 5 1 0 1.734513 5.738661 4.988175 6 7 0 5.237121 6.057947 1.639021 7 7 0 4.966193 8.135674 2.517006 8 7 0 4.761192 7.180597 3.468569 9 7 0 1.864621 7.710049 8.758779 10 7 0 -0.067303 9.172581 15.991222 11 6 0 5.246818 7.409408 1.446422 12 6 0 4.924674 5.953851 2.919878 13 6 0 4.394092 7.545545 4.821308 14 6 0 2.880738 7.326950 5.120821 15 6 0 1.987850 8.114436 4.088594 16 6 0 1.181307 7.417662 3.178604 17 6 0 0.432147 8.131402 2.249605 18 6 0 0.408701 9.531776 2.237195 19 6 0 1.239118 10.191618 3.118978 20 6 0 2.024370 9.510221 4.006701 21 6 0 2.526457 7.837353 6.467942 22 6 0 2.183045 7.112403 7.598460 23 6 0 1.745531 5.483021 9.371614 24 6 0 1.627977 6.826909 9.749287 25 6 0 1.266309 7.309720 11.096683 26 6 0 1.080575 6.425198 12.172689 27 6 0 0.737763 6.899697 13.431934 28 6 0 0.574470 8.279825 13.638859 29 6 0 0.760147 9.173199 12.569946 30 6 0 1.102489 8.688695 11.314856 31 6 0 0.220680 8.773205 14.936947 32 1 0 5.472402 7.869563 0.494349 33 1 0 4.805163 5.041531 3.484917 34 1 0 1.164388 6.336156 3.134727 35 1 0 -0.297953 10.041690 1.585192 36 1 0 2.527531 8.913506 6.597086 37 1 0 1.591802 4.604844 9.982087 38 1 0 1.207060 5.356717 12.037787 39 1 0 0.597225 6.210253 14.256775 40 1 0 0.634684 10.238314 12.729714 41 1 0 1.246602 9.372379 10.486979 42 1 0 4.647732 8.594426 4.955786 43 1 0 4.964963 6.936012 5.526173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148926 0.000000 3 F 5.717521 5.466442 0.000000 4 O 2.825664 4.967657 4.271602 0.000000 5 H 2.807933 4.495901 4.602727 0.968841 0.000000 6 N 6.856499 5.756623 5.697248 4.234921 4.856649 7 N 6.547166 5.474810 3.694802 4.042621 4.721875 8 N 5.318852 5.521387 3.770991 2.878412 3.680920 9 N 2.616311 7.703250 4.777425 4.227793 4.256848 10 N 9.385273 14.711950 11.617313 11.772404 11.666422 11 C 7.298148 5.592206 4.943385 4.638163 5.260390 12 C 5.575949 5.686881 5.049289 3.067571 3.808056 13 C 4.279586 5.855225 3.024038 2.364329 3.219633 14 C 3.363756 4.937731 2.873832 1.421117 1.963184 15 C 4.591206 3.634422 2.379423 2.479450 2.552986 16 C 5.107462 2.355893 3.649295 2.805534 2.529749 17 C 6.399559 1.352374 4.114726 4.195853 3.862789 18 C 7.141074 2.380121 3.650343 5.091729 4.869640 19 C 6.769610 3.616926 2.380706 4.889663 4.854703 20 C 5.604112 4.095270 1.375466 3.784405 3.907938 21 C 2.833710 5.852095 2.899723 2.407706 2.687266 22 C 1.792627 6.716935 4.213075 2.887081 2.983612 23 C 1.704286 8.485634 6.654471 4.477500 4.390901 24 C 2.575619 8.616633 6.109976 4.933371 4.885061 25 C 4.012632 9.846198 7.107343 6.396095 6.324659 26 C 4.706042 10.929705 8.468577 7.351510 7.246806 27 C 6.087611 12.108505 9.480610 8.693307 8.581292 28 C 6.797804 12.317752 9.331220 9.184878 9.090520 29 C 6.343425 11.372904 8.117833 8.445696 8.380256 30 C 5.031793 10.112878 6.917248 7.058894 7.009212 31 C 8.225139 13.629849 10.574835 10.612300 10.510862 32 H 8.348734 5.900548 5.523371 5.657039 6.221498 33 H 5.001597 6.057797 5.635947 2.759703 3.489221 34 H 4.812884 2.562139 4.546841 2.454099 2.029116 35 H 8.132046 2.608372 4.554315 6.134430 5.850408 36 H 3.779891 6.131317 2.227322 3.386182 3.646521 37 H 2.435227 9.258664 7.722423 5.253149 5.122993 38 H 4.415333 10.966126 8.858511 7.197994 7.079627 39 H 6.772956 12.965693 10.508223 9.478058 9.350014 40 H 7.177381 11.726234 8.242775 9.073336 9.021525 41 H 4.984744 9.440527 5.973538 6.625513 6.608995 42 H 4.949681 6.246035 2.355110 3.315164 4.079618 43 H 3.903050 6.753323 3.906418 2.546225 3.486962 6 7 8 9 10 6 N 0.000000 7 N 2.271829 0.000000 8 N 2.198658 1.363697 0.000000 9 N 8.049481 6.982881 6.054483 0.000000 10 N 15.614850 14.421018 13.568317 7.627553 0.000000 11 C 1.365150 1.323769 2.092191 8.062271 15.585246 12 C 1.322518 2.219095 1.353770 6.822090 14.357580 13 C 3.612561 2.446500 1.448397 4.682837 12.137474 14 C 4.391564 3.432638 2.507481 3.796577 11.413279 15 C 4.559311 3.367620 2.991306 4.689279 12.125011 16 C 4.546292 3.908787 3.599425 5.629454 12.992381 17 C 5.268758 4.541926 4.596796 6.678238 13.790053 18 C 5.978205 4.774738 5.097892 6.925998 13.766949 19 C 5.938142 4.298879 4.646877 6.193285 12.978437 20 C 5.276919 3.572519 3.634134 5.084130 12.170368 21 C 5.816568 4.653085 3.797579 2.387921 9.960085 22 C 6.778951 5.883381 4.869035 1.343470 8.930109 23 C 8.503807 8.024642 6.842655 2.312878 7.792204 24 C 8.910311 8.072326 7.027771 1.347978 6.880255 25 C 10.333521 9.379883 8.391604 2.446229 5.404191 26 C 11.330044 10.547794 9.480468 3.730999 4.842204 27 C 12.650121 11.770425 10.748746 4.874921 3.516261 28 C 13.064195 11.958413 11.053134 5.079795 2.596632 29 C 12.216105 10.946638 10.139719 4.229145 3.519915 30 C 10.846096 9.624771 8.787759 2.841149 4.844683 31 C 14.469698 13.310946 12.436895 6.480942 1.163586 32 H 2.155825 2.101952 3.134721 9.018998 16.508763 33 H 2.151051 3.245997 2.139580 6.601620 14.043297 34 H 4.347608 4.251302 3.709654 5.831626 13.223155 35 H 6.819835 5.675597 6.109657 7.846886 14.434066 36 H 6.330759 4.816550 4.216615 2.561381 9.749363 37 H 9.219903 8.920802 7.688007 3.348613 7.728296 38 H 11.174411 10.606552 9.454623 4.089310 5.640432 39 H 13.444684 12.673488 11.604550 5.838119 3.496469 40 H 12.714612 11.290813 10.589925 4.865511 3.502287 41 H 10.256514 8.881738 8.149500 2.476281 5.662416 42 H 4.216875 2.501903 2.055140 4.794849 12.014436 43 H 3.994374 3.239487 2.082086 4.545436 11.825531 11 12 13 14 15 11 C 0.000000 12 C 2.096067 0.000000 13 C 3.483609 2.535832 0.000000 14 C 4.371080 3.302608 1.558118 0.000000 15 C 4.254293 3.828702 2.578858 1.575714 0.000000 16 C 4.419152 4.027714 3.610654 2.582344 1.401459 17 C 4.934313 5.037241 4.759611 3.858319 2.408814 18 C 5.342017 5.801863 5.148407 4.391757 2.816069 19 C 5.157499 5.619753 4.455725 3.861167 2.411522 20 C 4.620890 4.716007 3.184199 2.596402 1.398662 21 C 5.727056 4.678438 2.506913 1.483497 2.455233 22 C 6.879135 5.545079 3.576159 2.582926 3.655316 23 C 8.875734 7.207879 5.654570 4.770536 5.907060 24 C 9.075951 7.633562 5.696737 4.821012 5.816415 25 C 10.439442 9.059920 7.015624 6.190122 7.090945 26 C 11.548985 10.030641 8.141091 7.333661 8.308385 27 C 12.815767 11.354654 9.377032 8.593573 9.504541 28 C 13.086023 11.799618 9.637317 8.876026 9.655701 29 C 12.123282 10.992329 8.711843 7.962099 8.634904 30 C 10.779519 9.621025 7.369370 6.586547 7.302911 31 C 14.460854 13.209325 11.011388 10.272483 11.011069 32 H 1.081237 3.138973 4.471053 5.330608 5.012052 33 H 3.155528 1.079758 2.867927 3.406278 4.212413 34 H 4.546261 3.785772 3.839032 2.805726 2.179503 35 H 6.139434 6.765179 6.222417 5.474903 3.899516 36 H 6.015495 5.294121 2.916977 2.195741 2.687434 37 H 9.699603 7.924812 6.567662 5.718664 6.870760 38 H 11.519992 9.864760 8.186923 7.384270 8.450108 39 H 13.680710 12.137453 10.258032 9.482990 10.437990 40 H 12.513479 11.532281 9.161169 8.450802 9.000603 41 H 10.079021 9.081606 6.733784 5.970749 6.562865 42 H 3.752174 3.345781 1.087459 2.180825 2.838553 43 H 4.116785 2.785505 1.092821 2.158966 3.509775 16 17 18 19 20 16 C 0.000000 17 C 1.390577 0.000000 18 C 2.439805 1.400625 0.000000 19 C 2.775198 2.377289 1.379321 0.000000 20 C 2.403186 2.742937 2.396247 1.367104 0.000000 21 C 3.578451 4.718789 5.025454 4.291312 3.017994 22 C 4.542223 5.719638 6.143682 5.517093 4.321509 23 C 6.512646 7.711155 8.311406 7.843646 6.714044 24 C 6.612290 7.705644 8.076786 7.445366 6.350952 25 C 7.919271 8.924225 9.174070 8.482326 7.462219 26 C 9.049237 10.089558 10.431504 9.807177 8.780175 27 C 10.275981 11.254110 11.504708 10.837211 9.864340 28 C 10.513254 11.391111 11.471391 10.712824 9.818073 29 C 9.563294 10.377975 10.344943 9.517740 8.662621 30 C 8.235310 9.107070 9.143089 8.333658 7.411741 31 C 11.875139 12.705325 12.723777 11.946275 11.102557 32 H 5.081628 5.343562 5.607275 5.495572 5.188189 33 H 4.344210 5.495140 6.406870 6.274868 5.289069 34 H 1.082528 2.131321 3.404206 3.856218 3.402146 35 H 3.407740 2.150277 1.088338 2.176595 3.396961 36 H 3.966849 4.889061 4.886753 3.923112 2.705427 37 H 7.373454 8.577452 9.255147 8.856561 7.743066 38 H 9.095784 10.203327 10.682702 10.145070 9.078432 39 H 11.159070 12.161011 12.471502 11.845412 10.862345 40 H 9.973894 10.691716 10.518708 9.629836 8.862973 41 H 7.565549 8.370048 8.293759 7.413410 6.528241 42 H 4.069306 5.030802 5.122377 4.188500 2.936234 43 H 4.478741 5.719378 6.189902 5.502315 4.193142 21 22 23 24 25 21 C 0.000000 22 C 1.386202 0.000000 23 C 3.818905 2.447525 0.000000 24 C 3.549013 2.239568 1.400890 0.000000 25 C 4.826139 3.621727 2.557801 1.476274 0.000000 26 C 6.052181 4.755129 3.029172 2.516723 1.405227 27 C 7.250918 6.013609 4.416873 3.789415 2.429172 28 C 7.445005 6.358994 5.234776 4.283645 2.807562 29 C 6.491440 5.566614 4.981739 3.770189 2.428839 30 C 5.122992 4.178983 3.803425 2.488653 1.405706 31 C 8.827031 7.775765 6.642546 5.716675 4.240608 32 H 6.660588 7.865212 9.919223 10.075744 11.419901 33 H 4.680551 5.299552 6.649020 7.247374 8.695238 34 H 3.901173 4.643828 6.321734 6.648922 8.021905 35 H 6.056207 7.134106 9.251251 8.983121 10.018934 36 H 1.083875 2.089352 4.480821 3.885802 4.940565 37 H 4.865379 3.509857 1.080511 2.234519 2.943574 38 H 6.238392 4.872638 2.722937 2.752429 2.168734 39 H 8.187509 6.903756 5.070726 4.664778 3.412137 40 H 6.968013 6.204716 5.926519 4.637591 3.412096 41 H 4.488540 3.785229 4.076773 2.677509 2.150974 42 H 2.712854 3.905739 6.132140 5.934702 7.127069 43 H 2.765077 3.473407 5.221431 5.383500 6.697035 26 27 28 29 30 26 C 0.000000 27 C 1.388657 0.000000 28 C 2.417735 1.405075 0.000000 29 C 2.794996 2.431529 1.405407 0.000000 30 C 2.420698 2.795632 2.418051 1.388234 0.000000 31 C 3.727423 2.458144 1.433047 2.460430 3.728843 32 H 12.560173 13.810813 14.033396 13.027849 11.698311 33 H 9.553244 10.905947 11.466816 10.768964 9.397848 34 H 9.038789 10.321437 10.698722 9.860811 8.511920 35 H 11.272730 12.300004 12.212951 11.069719 9.922610 36 H 6.274767 7.346689 7.335023 6.234271 4.933420 37 H 2.893748 4.230506 5.283222 5.315876 4.323603 38 H 1.084365 2.131824 3.392368 3.879234 3.411106 39 H 2.150173 1.084180 2.159969 3.413354 3.879800 40 H 3.879298 3.413224 2.160058 1.084314 2.149879 41 H 3.399274 3.878896 3.402908 2.148270 1.083316 42 H 8.337496 9.487099 9.596155 8.568765 7.281168 43 H 7.715281 8.965020 9.321906 8.502953 7.176312 31 32 33 34 35 31 C 0.000000 32 H 15.394343 0.000000 33 H 12.887664 4.169708 0.000000 34 H 12.088101 5.280333 3.879939 0.000000 35 H 13.421900 6.261395 7.392721 4.274398 0.000000 36 H 8.654162 6.856055 5.464924 4.526459 5.863040 37 H 6.618599 10.758002 7.261515 7.075765 10.180290 38 H 4.588078 12.560195 9.284249 8.956875 11.552955 39 H 2.678273 14.694387 11.623492 11.137211 13.268393 40 H 2.681385 13.368569 11.395864 10.371653 11.185206 41 H 4.605838 10.953013 8.969308 7.954937 9.059549 42 H 10.920363 4.594554 3.848545 4.533180 6.157538 43 H 10.697951 5.142788 2.789502 4.530256 7.271509 36 37 38 39 40 36 H 0.000000 37 H 5.558632 0.000000 38 H 6.632919 2.222441 0.000000 39 H 8.348921 4.673273 2.454450 0.000000 40 H 6.553404 6.340466 4.963503 4.307969 0.000000 41 H 4.120996 4.806607 4.304894 4.963073 2.480755 42 H 2.700172 7.107684 8.513267 10.421097 8.901734 43 H 3.316385 6.055388 7.682260 9.789140 9.030365 41 42 43 41 H 0.000000 42 H 6.539648 0.000000 43 H 6.661208 1.782221 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101378 0.0577626 0.0546117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1752771222 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000447 -0.000326 0.000201 Rot= 1.000000 0.000006 -0.000001 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 946 576. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871333 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005625 0.000005999 0.000009610 2 9 -0.000002106 -0.000000792 -0.000004071 3 9 -0.000009467 -0.000007801 -0.000009424 4 8 0.000020867 0.000021285 -0.000011648 5 1 -0.000020183 -0.000003802 -0.000003705 6 7 0.000009565 0.000001174 -0.000005536 7 7 0.000009775 0.000004763 0.000005649 8 7 0.000000313 -0.000002498 -0.000016347 9 7 0.000001303 0.000003819 -0.000004554 10 7 0.000023828 0.000000333 0.000000224 11 6 -0.000017228 -0.000003522 0.000003171 12 6 -0.000003773 0.000006632 0.000012365 13 6 -0.000010017 0.000004139 0.000001281 14 6 0.000004256 -0.000029468 0.000019798 15 6 -0.000010192 0.000012145 -0.000009569 16 6 0.000000448 -0.000003962 -0.000000363 17 6 0.000002991 0.000010006 0.000009863 18 6 0.000003706 -0.000007288 0.000002764 19 6 -0.000009764 0.000000671 -0.000011021 20 6 0.000019033 0.000002401 0.000022313 21 6 0.000003628 0.000004916 -0.000016552 22 6 -0.000009052 -0.000007661 0.000010098 23 6 -0.000002534 0.000003178 -0.000005287 24 6 0.000000666 -0.000004438 0.000008551 25 6 0.000003078 0.000004202 -0.000003352 26 6 -0.000002740 0.000003371 -0.000001878 27 6 0.000003898 0.000005822 -0.000002949 28 6 0.000020523 -0.000000761 -0.000002570 29 6 0.000002315 -0.000003846 0.000005627 30 6 0.000000376 -0.000006659 -0.000002866 31 6 -0.000043957 -0.000001652 0.000001492 32 1 0.000000494 0.000000679 -0.000002635 33 1 -0.000001135 -0.000004614 0.000000157 34 1 -0.000000854 -0.000002997 -0.000002063 35 1 -0.000002059 0.000002263 -0.000000509 36 1 0.000001928 0.000003206 0.000003217 37 1 0.000000698 -0.000004826 0.000001313 38 1 -0.000000093 -0.000005432 -0.000001724 39 1 0.000000960 -0.000002477 0.000002808 40 1 0.000000724 0.000002352 0.000001243 41 1 0.000000204 0.000001579 -0.000001629 42 1 0.000000268 0.000004281 0.000000284 43 1 0.000003683 -0.000004723 -0.000001576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043957 RMS 0.000008885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039336 RMS 0.000005020 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= -1.45D-08 DEPred=-3.84D-08 R= 3.77D-01 Trust test= 3.77D-01 RLast= 2.44D-03 DXMaxT set to 9.26D-02 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00286 0.00902 0.01079 0.01083 Eigenvalues --- 0.01234 0.01455 0.01503 0.01597 0.01723 Eigenvalues --- 0.01733 0.01761 0.01955 0.01996 0.02017 Eigenvalues --- 0.02024 0.02033 0.02064 0.02084 0.02093 Eigenvalues --- 0.02128 0.02130 0.02148 0.02162 0.02166 Eigenvalues --- 0.02201 0.02234 0.02271 0.02304 0.02317 Eigenvalues --- 0.02404 0.02448 0.02450 0.03233 0.04342 Eigenvalues --- 0.04743 0.05249 0.05501 0.07054 0.07547 Eigenvalues --- 0.08010 0.08234 0.09455 0.12748 0.13810 Eigenvalues --- 0.15684 0.15786 0.15986 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16050 0.16075 Eigenvalues --- 0.16499 0.17554 0.19997 0.22017 0.22257 Eigenvalues --- 0.22870 0.23035 0.23516 0.23611 0.23702 Eigenvalues --- 0.23953 0.24148 0.24628 0.24908 0.24955 Eigenvalues --- 0.25003 0.25093 0.25141 0.25564 0.25779 Eigenvalues --- 0.26082 0.26944 0.29579 0.32552 0.33310 Eigenvalues --- 0.34379 0.34589 0.35001 0.35044 0.35249 Eigenvalues --- 0.35367 0.35392 0.35430 0.35555 0.35616 Eigenvalues --- 0.35847 0.35897 0.36238 0.36854 0.38041 Eigenvalues --- 0.38773 0.40428 0.40671 0.41163 0.41876 Eigenvalues --- 0.43153 0.43405 0.44048 0.44699 0.44897 Eigenvalues --- 0.45468 0.45933 0.46084 0.46353 0.47745 Eigenvalues --- 0.48310 0.49308 0.50485 0.50681 0.51299 Eigenvalues --- 0.52352 0.52993 0.54474 0.54913 0.55517 Eigenvalues --- 0.58768 0.63938 1.25657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.16482939D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.66343 0.69957 -0.23792 -0.11847 -0.00406 RFO-DIIS coefs: -0.00256 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018824 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38757 -0.00000 0.00002 -0.00003 -0.00002 3.38756 R2 3.22063 -0.00000 0.00001 -0.00003 -0.00002 3.22062 R3 2.55562 0.00000 -0.00001 0.00002 0.00001 2.55563 R4 2.59925 -0.00002 0.00000 -0.00002 -0.00002 2.59924 R5 1.83084 0.00002 -0.00003 0.00004 0.00001 1.83085 R6 2.68552 -0.00002 0.00006 -0.00008 -0.00002 2.68550 R7 2.57976 -0.00000 0.00000 -0.00000 0.00000 2.57976 R8 2.49920 0.00000 -0.00002 0.00004 0.00001 2.49921 R9 2.57701 -0.00000 -0.00001 0.00001 0.00000 2.57701 R10 2.50156 0.00000 -0.00000 0.00000 0.00000 2.50156 R11 2.55825 -0.00001 0.00002 -0.00003 -0.00001 2.55824 R12 2.73707 0.00000 -0.00001 0.00002 0.00001 2.73708 R13 2.53879 -0.00000 -0.00000 0.00000 -0.00000 2.53879 R14 2.54731 0.00000 0.00000 0.00000 0.00001 2.54731 R15 2.19886 -0.00001 0.00000 -0.00000 -0.00000 2.19886 R16 2.04324 0.00000 -0.00001 0.00002 0.00000 2.04325 R17 2.04045 0.00000 -0.00001 0.00002 0.00001 2.04045 R18 2.94442 -0.00000 -0.00001 0.00000 -0.00001 2.94441 R19 2.05500 0.00000 -0.00000 0.00001 0.00000 2.05500 R20 2.06513 0.00000 -0.00001 0.00002 0.00000 2.06514 R21 2.97767 0.00001 -0.00001 0.00001 0.00000 2.97767 R22 2.80340 0.00000 -0.00000 -0.00000 -0.00001 2.80340 R23 2.64837 0.00000 0.00000 -0.00000 -0.00000 2.64837 R24 2.64309 -0.00000 0.00001 -0.00001 0.00000 2.64309 R25 2.62781 -0.00000 0.00000 -0.00001 -0.00000 2.62781 R26 2.04568 0.00000 -0.00001 0.00001 0.00000 2.04569 R27 2.64680 -0.00001 0.00002 -0.00003 -0.00001 2.64679 R28 2.60654 -0.00000 -0.00000 0.00000 0.00000 2.60654 R29 2.05666 0.00000 -0.00001 0.00001 0.00000 2.05666 R30 2.58345 0.00001 -0.00002 0.00003 0.00001 2.58346 R31 2.61954 0.00001 -0.00001 0.00003 0.00001 2.61955 R32 2.04823 0.00000 -0.00000 0.00001 0.00001 2.04823 R33 2.64730 -0.00000 -0.00000 0.00001 0.00000 2.64730 R34 2.04187 0.00000 -0.00001 0.00002 0.00001 2.04188 R35 2.78975 -0.00001 0.00002 -0.00003 -0.00001 2.78974 R36 2.65550 -0.00000 0.00001 -0.00001 -0.00000 2.65549 R37 2.65640 -0.00000 0.00001 -0.00002 -0.00001 2.65639 R38 2.62418 0.00000 -0.00001 0.00001 0.00001 2.62419 R39 2.04915 0.00001 -0.00001 0.00002 0.00000 2.04916 R40 2.65521 -0.00000 0.00001 -0.00001 -0.00001 2.65520 R41 2.04880 0.00000 -0.00001 0.00001 0.00000 2.04881 R42 2.65583 -0.00000 0.00001 -0.00001 -0.00000 2.65583 R43 2.70807 0.00001 -0.00001 0.00002 0.00001 2.70808 R44 2.62338 0.00000 -0.00001 0.00002 0.00001 2.62339 R45 2.04906 0.00000 -0.00001 0.00001 0.00000 2.04906 R46 2.04717 0.00000 -0.00001 0.00001 0.00000 2.04717 A1 1.54989 0.00000 -0.00001 0.00002 0.00001 1.54990 A2 1.90216 0.00000 0.00002 -0.00001 0.00000 1.90216 A3 1.78876 -0.00000 -0.00003 0.00003 0.00000 1.78876 A4 1.78437 -0.00000 -0.00003 0.00004 0.00000 1.78437 A5 1.91100 0.00001 0.00001 -0.00000 0.00001 1.91100 A6 2.10986 0.00000 -0.00003 0.00004 0.00001 2.10987 A7 2.26201 -0.00001 0.00002 -0.00004 -0.00002 2.26199 A8 1.96578 0.00000 -0.00000 0.00000 0.00000 1.96579 A9 2.01255 0.00000 0.00004 -0.00005 -0.00001 2.01255 A10 2.14960 -0.00000 -0.00002 0.00001 -0.00000 2.14960 A11 2.12101 -0.00000 -0.00003 0.00003 0.00001 2.12102 A12 1.92809 -0.00000 0.00001 -0.00002 -0.00001 1.92809 A13 2.21364 -0.00000 -0.00000 0.00001 0.00001 2.21364 A14 2.14146 0.00000 -0.00001 0.00001 -0.00000 2.14145 A15 1.97181 -0.00000 0.00001 -0.00001 -0.00001 1.97181 A16 1.87487 0.00000 -0.00000 -0.00000 -0.00000 1.87487 A17 1.90653 -0.00000 0.00002 -0.00004 -0.00002 1.90651 A18 1.91568 0.00000 0.00000 0.00001 0.00001 1.91569 A19 1.88088 0.00000 -0.00001 0.00002 0.00001 1.88089 A20 1.91386 0.00000 -0.00002 0.00002 0.00000 1.91386 A21 1.83179 -0.00000 0.00002 -0.00002 -0.00000 1.83179 A22 1.94696 -0.00001 0.00008 -0.00011 -0.00003 1.94693 A23 1.95405 0.00001 -0.00008 0.00014 0.00006 1.95411 A24 1.93300 0.00000 0.00001 -0.00002 -0.00001 1.93299 A25 1.93718 -0.00000 -0.00001 0.00002 0.00000 1.93718 A26 1.86251 -0.00000 -0.00002 -0.00000 -0.00002 1.86249 A27 2.09786 -0.00000 0.00005 -0.00006 -0.00001 2.09785 A28 2.12034 -0.00000 -0.00003 0.00004 0.00001 2.12034 A29 2.06367 0.00001 -0.00002 0.00002 0.00000 2.06368 A30 2.08134 -0.00000 0.00001 -0.00002 -0.00000 2.08133 A31 2.13178 0.00000 0.00001 0.00000 0.00001 2.13179 A32 2.06836 0.00000 -0.00002 0.00002 -0.00001 2.06835 A33 2.06608 -0.00000 -0.00001 0.00001 0.00000 2.06608 A34 2.08835 -0.00000 0.00001 -0.00001 0.00000 2.08835 A35 2.12717 0.00000 -0.00001 0.00001 0.00000 2.12718 A36 2.05167 0.00000 -0.00001 0.00002 0.00001 2.05168 A37 2.07672 0.00000 0.00000 -0.00001 -0.00001 2.07672 A38 2.15287 -0.00000 0.00001 -0.00001 -0.00000 2.15287 A39 2.12057 -0.00000 0.00001 -0.00002 -0.00001 2.12056 A40 2.06159 0.00000 -0.00002 0.00002 0.00000 2.06160 A41 2.10254 0.00000 0.00001 -0.00001 -0.00000 2.10254 A42 2.11814 -0.00001 0.00001 -0.00001 -0.00000 2.11814 A43 2.23930 0.00002 -0.00003 0.00008 0.00005 2.23935 A44 2.03707 -0.00001 0.00000 -0.00002 -0.00002 2.03706 A45 2.00680 -0.00001 0.00003 -0.00006 -0.00003 2.00677 A46 1.95977 -0.00000 0.00000 -0.00001 -0.00000 1.95976 A47 2.19257 0.00001 -0.00001 0.00003 0.00002 2.19259 A48 2.12992 -0.00001 0.00001 -0.00002 -0.00002 2.12990 A49 1.94980 -0.00000 0.00000 -0.00000 0.00000 1.94980 A50 2.09965 -0.00000 0.00000 -0.00001 -0.00001 2.09964 A51 2.23371 0.00000 -0.00001 0.00002 0.00001 2.23372 A52 1.99947 -0.00000 0.00000 -0.00001 -0.00001 1.99947 A53 2.09371 -0.00000 0.00001 -0.00001 -0.00001 2.09370 A54 2.18996 0.00000 -0.00001 0.00002 0.00001 2.18998 A55 2.12397 -0.00000 -0.00000 -0.00000 -0.00000 2.12397 A56 2.08407 0.00000 0.00000 -0.00000 0.00000 2.08407 A57 2.07514 0.00000 -0.00000 0.00000 0.00000 2.07515 A58 2.10820 -0.00000 0.00000 -0.00001 -0.00000 2.10819 A59 2.10546 -0.00000 0.00001 -0.00001 0.00000 2.10546 A60 2.06951 0.00000 -0.00001 0.00001 0.00000 2.06952 A61 2.09193 0.00000 -0.00001 0.00001 0.00000 2.09193 A62 2.09972 -0.00000 -0.00000 0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00001 -0.00001 -0.00000 2.09153 A64 2.09096 -0.00000 0.00001 -0.00001 0.00000 2.09096 A65 2.09470 0.00000 -0.00001 0.00001 0.00000 2.09470 A66 2.09753 0.00000 -0.00000 0.00000 -0.00000 2.09752 A67 2.09249 -0.00000 -0.00000 0.00000 -0.00000 2.09249 A68 2.09101 -0.00000 0.00001 -0.00001 -0.00000 2.09101 A69 2.09969 0.00000 -0.00000 0.00001 0.00000 2.09969 A70 2.10764 -0.00000 0.00000 -0.00000 0.00000 2.10764 A71 2.07715 0.00000 0.00000 -0.00000 0.00000 2.07715 A72 2.09839 0.00000 -0.00000 0.00000 -0.00000 2.09839 A73 3.14052 0.00000 0.00001 0.00001 0.00002 3.14053 A74 3.14081 0.00004 0.00057 0.00012 0.00069 3.14151 D1 -0.00543 0.00000 0.00002 0.00005 0.00008 -0.00536 D2 3.09029 0.00000 0.00006 -0.00002 0.00004 3.09033 D3 -0.00088 -0.00000 -0.00005 -0.00002 -0.00006 -0.00094 D4 3.13341 -0.00000 -0.00001 0.00000 -0.00001 3.13340 D5 -2.91551 0.00000 0.00013 0.00005 0.00017 -2.91533 D6 -0.82132 0.00000 0.00019 -0.00005 0.00014 -0.82117 D7 1.26461 0.00000 0.00017 -0.00004 0.00014 1.26475 D8 0.00262 0.00001 0.00003 0.00005 0.00008 0.00270 D9 3.13728 -0.00000 0.00000 -0.00001 -0.00001 3.13727 D10 -0.00448 -0.00000 0.00000 -0.00004 -0.00004 -0.00452 D11 3.13501 -0.00000 0.00001 -0.00004 -0.00003 3.13498 D12 -0.00309 0.00000 0.00005 0.00000 0.00005 -0.00304 D13 -3.11982 0.00000 0.00002 0.00004 0.00006 -3.11976 D14 0.00028 -0.00001 -0.00005 -0.00003 -0.00008 0.00019 D15 -3.13451 0.00000 -0.00002 0.00003 0.00001 -3.13450 D16 0.00503 -0.00000 -0.00003 0.00003 -0.00001 0.00502 D17 -3.13456 -0.00000 -0.00004 0.00003 -0.00001 -3.13457 D18 3.11893 -0.00000 -0.00001 -0.00001 -0.00002 3.11891 D19 -0.02066 -0.00000 -0.00001 -0.00001 -0.00003 -0.02069 D20 1.79805 -0.00000 -0.00001 -0.00002 -0.00003 1.79802 D21 -0.31716 0.00000 -0.00001 -0.00002 -0.00004 -0.31720 D22 -2.39191 0.00000 -0.00000 -0.00003 -0.00003 -2.39194 D23 -1.31312 -0.00000 -0.00004 0.00002 -0.00001 -1.31313 D24 2.85485 -0.00000 -0.00004 0.00002 -0.00002 2.85483 D25 0.78010 -0.00000 -0.00003 0.00002 -0.00001 0.78008 D26 0.01051 -0.00000 0.00001 -0.00007 -0.00007 0.01044 D27 -3.08710 -0.00000 -0.00002 -0.00001 -0.00004 -3.08714 D28 -0.01147 0.00000 -0.00004 0.00006 0.00002 -0.01145 D29 3.13950 0.00000 -0.00001 0.00004 0.00003 3.13953 D30 1.12490 -0.00001 0.00010 -0.00012 -0.00002 1.12488 D31 -0.97855 -0.00000 -0.00001 0.00004 0.00003 -0.97852 D32 -3.04409 0.00001 0.00002 0.00004 0.00006 -3.04403 D33 -3.06635 -0.00001 0.00011 -0.00012 -0.00001 -3.06636 D34 1.11339 -0.00000 -0.00000 0.00003 0.00003 1.11342 D35 -0.95215 0.00001 0.00002 0.00004 0.00006 -0.95209 D36 -0.98298 -0.00000 0.00008 -0.00008 0.00000 -0.98298 D37 -3.08643 0.00000 -0.00003 0.00008 0.00005 -3.08638 D38 1.13122 0.00001 -0.00001 0.00008 0.00007 1.13129 D39 -0.04794 0.00000 -0.00003 0.00004 0.00001 -0.04793 D40 -3.13352 0.00000 -0.00000 0.00001 0.00001 -3.13351 D41 1.98554 -0.00000 0.00005 -0.00007 -0.00002 1.98552 D42 -1.10003 0.00000 0.00008 -0.00010 -0.00002 -1.10005 D43 -2.18727 -0.00001 0.00003 -0.00006 -0.00003 -2.18730 D44 1.01035 -0.00001 0.00006 -0.00009 -0.00004 1.01031 D45 0.12345 0.00000 -0.00009 0.00007 -0.00003 0.12343 D46 -3.01215 0.00000 -0.00005 0.00002 -0.00003 -3.01218 D47 -1.91715 -0.00000 -0.00006 -0.00000 -0.00006 -1.91721 D48 1.23043 -0.00000 -0.00002 -0.00005 -0.00007 1.23036 D49 2.25832 0.00000 -0.00006 0.00001 -0.00004 2.25828 D50 -0.87728 0.00000 -0.00001 -0.00003 -0.00004 -0.87733 D51 -3.10788 0.00000 -0.00002 0.00000 -0.00001 -3.10789 D52 -0.03003 -0.00000 -0.00002 0.00002 0.00001 -0.03002 D53 -0.02051 -0.00000 -0.00004 0.00003 -0.00001 -0.02052 D54 3.05734 -0.00000 -0.00004 0.00006 0.00001 3.05735 D55 0.05671 0.00000 0.00006 -0.00003 0.00004 0.05674 D56 -3.13049 -0.00000 0.00004 -0.00001 0.00003 -3.13046 D57 -3.02993 0.00000 0.00009 -0.00006 0.00003 -3.02989 D58 0.06606 -0.00000 0.00006 -0.00004 0.00003 0.06608 D59 -3.13610 -0.00000 0.00006 -0.00010 -0.00005 -3.13614 D60 -0.05510 0.00000 -0.00001 0.00000 -0.00001 -0.05511 D61 0.06691 -0.00000 0.00006 -0.00012 -0.00006 0.06685 D62 -3.13528 0.00000 -0.00001 -0.00002 -0.00003 -3.13531 D63 -3.11835 0.00000 -0.00002 0.00007 0.00005 -3.11831 D64 0.08755 0.00000 -0.00002 0.00008 0.00006 0.08761 D65 0.08459 -0.00000 0.00005 -0.00004 0.00001 0.08460 D66 -2.99269 -0.00000 0.00005 -0.00003 0.00002 -2.99267 D67 -0.03860 -0.00000 -0.00004 0.00004 0.00001 -0.03859 D68 3.03564 0.00000 -0.00004 0.00003 -0.00000 3.03564 D69 3.05865 -0.00000 -0.00005 0.00002 -0.00003 3.05862 D70 -0.03627 0.00000 -0.00002 -0.00000 -0.00002 -0.03629 D71 0.06663 0.00000 0.00000 0.00006 0.00006 0.06669 D72 -3.12504 0.00000 0.00004 -0.00001 0.00003 -3.12501 D73 -3.08086 0.00000 -0.00004 0.00010 0.00007 -3.08080 D74 0.01066 0.00000 -0.00000 0.00003 0.00003 0.01069 D75 0.00714 0.00000 0.00006 -0.00002 0.00004 0.00718 D76 3.13876 0.00000 0.00003 0.00000 0.00003 3.13879 D77 -3.12645 -0.00000 0.00002 -0.00004 -0.00002 -3.12647 D78 0.00517 -0.00000 -0.00001 -0.00002 -0.00003 0.00514 D79 -3.08240 -0.00000 -0.00003 -0.00011 -0.00014 -3.08254 D80 0.05894 -0.00000 -0.00003 -0.00010 -0.00013 0.05881 D81 0.06967 -0.00000 0.00000 -0.00014 -0.00014 0.06953 D82 -3.07218 -0.00000 -0.00000 -0.00012 -0.00013 -3.07230 D83 -3.13922 -0.00000 -0.00000 0.00000 -0.00000 -3.13923 D84 0.00777 -0.00000 -0.00001 -0.00001 -0.00002 0.00775 D85 0.00263 -0.00000 0.00000 -0.00001 -0.00001 0.00261 D86 -3.13357 -0.00000 -0.00000 -0.00002 -0.00002 -3.13360 D87 3.13945 0.00000 0.00000 -0.00000 0.00000 3.13945 D88 -0.00125 -0.00000 0.00001 -0.00000 0.00000 -0.00125 D89 -0.00239 0.00000 -0.00000 0.00001 0.00001 -0.00238 D90 3.14010 0.00000 0.00000 0.00001 0.00001 3.14011 D91 -0.00099 0.00000 0.00001 0.00001 0.00001 -0.00098 D92 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D93 3.13531 0.00000 0.00001 0.00002 0.00003 3.13534 D94 -0.00436 0.00000 -0.00000 0.00001 0.00001 -0.00435 D95 -0.00091 -0.00000 -0.00002 0.00000 -0.00001 -0.00092 D96 3.14155 -0.00000 -0.00002 -0.00001 -0.00003 3.14152 D97 3.13877 -0.00000 -0.00000 0.00001 0.00000 3.13878 D98 -0.00195 -0.00000 -0.00001 -0.00000 -0.00001 -0.00197 D99 0.00114 0.00000 0.00002 -0.00000 0.00001 0.00115 D100 -3.14100 0.00000 0.00001 -0.00001 0.00000 -3.14100 D101 -3.14132 0.00000 0.00002 0.00001 0.00003 -3.14129 D102 -0.00028 0.00000 0.00001 0.00000 0.00002 -0.00026 D103 0.00053 -0.00000 -0.00001 -0.00000 -0.00001 0.00052 D104 3.14122 -0.00000 -0.00001 -0.00000 -0.00001 3.14121 D105 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D106 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000925 0.000006 NO RMS Displacement 0.000188 0.000004 NO Predicted change in Energy=-2.359753D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175842 5.324515 7.730258 2 9 0 -0.344880 7.441453 1.384144 3 9 0 2.915789 10.183527 4.809194 4 8 0 2.685323 5.923168 5.015904 5 1 0 1.734642 5.738556 4.987919 6 7 0 5.237093 6.058158 1.638864 7 7 0 4.966128 8.135819 2.516985 8 7 0 4.761221 7.180676 3.468502 9 7 0 1.864694 7.709954 8.758798 10 7 0 -0.066932 9.172843 15.991234 11 6 0 5.246664 7.409631 1.446325 12 6 0 4.924725 5.953973 2.919741 13 6 0 4.394160 7.545509 4.821289 14 6 0 2.880826 7.326845 5.120832 15 6 0 1.987891 8.114356 4.088661 16 6 0 1.181370 7.417590 3.178646 17 6 0 0.432155 8.131345 2.249704 18 6 0 0.408623 9.531713 2.237386 19 6 0 1.239018 10.191558 3.119189 20 6 0 2.024342 9.510148 4.006847 21 6 0 2.526555 7.837201 6.467970 22 6 0 2.183122 7.112269 7.598501 23 6 0 1.745518 5.482947 9.371684 24 6 0 1.627985 6.826847 9.749324 25 6 0 1.266272 7.309713 11.096682 26 6 0 1.080306 6.425217 12.172666 27 6 0 0.737457 6.899771 13.431885 28 6 0 0.574348 8.279920 13.638795 29 6 0 0.760259 9.173267 12.569902 30 6 0 1.102637 8.688708 11.314837 31 6 0 0.220482 8.773353 14.936848 32 1 0 5.472167 7.869847 0.494260 33 1 0 4.805293 5.041616 3.484742 34 1 0 1.164490 6.336083 3.134710 35 1 0 -0.298089 10.041621 1.585438 36 1 0 2.527652 8.913354 6.597139 37 1 0 1.591762 4.604777 9.982167 38 1 0 1.206625 5.356714 12.037770 39 1 0 0.596736 6.210347 14.256713 40 1 0 0.634938 10.238400 12.729658 41 1 0 1.246919 9.372372 10.486971 42 1 0 4.647782 8.594387 4.955840 43 1 0 4.965086 6.935929 5.526072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149030 0.000000 3 F 5.717528 5.466434 0.000000 4 O 2.825893 4.967595 4.271592 0.000000 5 H 2.808294 4.495716 4.602697 0.968845 0.000000 6 N 6.856717 5.756458 5.697202 4.234873 4.856488 7 N 6.547315 5.474695 3.694756 4.042584 4.721746 8 N 5.319030 5.521306 3.770966 2.878390 3.680831 9 N 2.616300 7.703235 4.777314 4.227918 4.257094 10 N 9.385276 14.711970 11.617062 11.772560 11.666746 11 C 7.298319 5.591980 4.943316 4.638096 5.260197 12 C 5.576168 5.686773 5.049256 3.067535 3.807938 13 C 4.279702 5.855194 3.024048 2.364316 3.219609 14 C 3.363842 4.937727 2.873843 1.421105 1.963178 15 C 4.591271 3.634423 2.379418 2.479414 2.552886 16 C 5.107555 2.355896 3.649288 2.805475 2.529572 17 C 6.399625 1.352379 4.114715 4.195792 3.862606 18 C 7.141094 2.380121 3.650335 5.091672 4.869477 19 C 6.769617 3.616931 2.380703 4.889630 4.854588 20 C 5.604130 4.095275 1.375456 3.784378 3.907856 21 C 2.833719 5.852097 2.899704 2.407743 2.687376 22 C 1.792617 6.716949 4.213034 2.887209 2.983851 23 C 1.704277 8.485653 6.654420 4.477706 4.391224 24 C 2.575612 8.616622 6.109879 4.933545 4.885359 25 C 4.012622 9.846144 7.107194 6.396254 6.324942 26 C 4.706032 10.929598 8.468448 7.351692 7.247086 27 C 6.087605 12.108383 9.480452 8.693485 8.581572 28 C 6.797795 12.317649 9.331019 9.185028 9.090791 29 C 6.343415 11.372848 8.117605 8.445821 8.380521 30 C 5.031777 10.112844 6.917037 7.059013 7.009474 31 C 8.225136 13.629724 10.574622 10.612451 10.511130 32 H 8.348900 5.900292 5.523299 5.656971 6.221291 33 H 5.001844 6.057724 5.635924 2.759685 3.489149 34 H 4.813020 2.562133 4.546842 2.454042 2.028914 35 H 8.132050 2.608367 4.554312 6.134370 5.850234 36 H 3.779880 6.131334 2.227271 3.386204 3.646615 37 H 2.435213 9.258688 7.722379 5.253360 5.123317 38 H 4.415324 10.965996 8.858424 7.198196 7.079902 39 H 6.772953 12.965543 10.508081 9.478250 9.350292 40 H 7.177371 11.726195 8.242514 9.073440 9.021778 41 H 4.984728 9.440537 5.973294 6.625601 6.609241 42 H 4.949742 6.246034 2.355137 3.315156 4.079606 43 H 3.903200 6.753285 3.906459 2.546227 3.486987 6 7 8 9 10 6 N 0.000000 7 N 2.271826 0.000000 8 N 2.198653 1.363697 0.000000 9 N 8.049532 6.982870 6.054521 0.000000 10 N 15.614880 14.420905 13.568294 7.627540 0.000000 11 C 1.365152 1.323769 2.092194 8.062268 15.585173 12 C 1.322526 2.219094 1.353763 6.822158 14.357636 13 C 3.612558 2.446514 1.448402 4.682864 12.137431 14 C 4.391544 3.432629 2.507477 3.796590 11.413266 15 C 4.559251 3.367569 2.991273 4.689232 12.124930 16 C 4.546193 3.908714 3.599372 5.629432 12.992367 17 C 5.268648 4.541847 4.596743 6.678176 13.789976 18 C 5.978121 4.774678 5.097856 6.925876 13.766746 19 C 5.938094 4.298844 4.646864 6.193143 12.978168 20 C 5.276868 3.572474 3.634111 5.084017 12.170158 21 C 5.816552 4.653060 3.797573 2.387916 9.960054 22 C 6.779024 5.883416 4.869103 1.343470 8.930099 23 C 8.504027 8.024771 6.842829 2.312876 7.792224 24 C 8.910449 8.072381 7.027879 1.347980 6.880253 25 C 10.333641 9.379903 8.391689 2.446222 5.404196 26 C 11.330252 10.547888 9.480629 3.730994 4.842217 27 C 12.650312 11.770493 10.748887 4.874916 3.516272 28 C 13.064294 11.958393 11.053194 5.079786 2.596637 29 C 12.216118 10.946541 10.139703 4.229134 3.519909 30 C 10.846105 9.624679 8.787740 2.841132 4.844684 31 C 14.469797 13.310920 12.436956 6.480938 1.163585 32 H 2.155828 2.101959 3.134727 9.018980 16.508653 33 H 2.151064 3.245999 2.139575 6.601728 14.043431 34 H 4.347516 4.251245 3.709613 5.831652 13.223230 35 H 6.819755 5.675548 6.109628 7.846744 14.433821 36 H 6.330696 4.816470 4.216559 2.561338 9.749268 37 H 9.220166 8.920960 7.688208 3.348619 7.728350 38 H 11.174702 10.606726 9.454858 4.089310 5.640449 39 H 13.444932 12.673604 11.604739 5.838117 3.496484 40 H 12.714557 11.290648 10.589849 4.865498 3.502273 41 H 10.256437 8.881568 8.149402 2.476260 5.662414 42 H 4.216879 2.501927 2.055145 4.794819 12.014286 43 H 3.994353 3.239497 2.082080 4.545554 11.825591 11 12 13 14 15 11 C 0.000000 12 C 2.096077 0.000000 13 C 3.483620 2.535818 0.000000 14 C 4.371046 3.302590 1.558114 0.000000 15 C 4.254195 3.828658 2.578849 1.575717 0.000000 16 C 4.419006 4.027644 3.610632 2.582339 1.401459 17 C 4.934145 5.037170 4.759594 3.858313 2.408810 18 C 5.341877 5.801811 5.148405 4.391753 2.816063 19 C 5.157404 5.619728 4.455743 3.861177 2.411526 20 C 4.620801 4.715973 3.184205 2.596409 1.398663 21 C 5.727017 4.678429 2.506909 1.483493 2.455215 22 C 6.879170 5.545163 3.576212 2.582960 3.655307 23 C 8.875891 7.208106 5.654694 4.770601 5.907063 24 C 9.076027 7.633716 5.696818 4.821053 5.816383 25 C 10.439487 9.060059 7.015685 6.190142 7.090877 26 C 11.549113 10.030865 8.141218 7.333701 8.308312 27 C 12.815871 11.354864 9.377144 8.593604 9.504454 28 C 13.086033 11.799743 9.637362 8.876029 9.655598 29 C 12.123209 10.992372 8.711821 7.962080 8.634802 30 C 10.779450 9.621059 7.369342 6.586527 7.302820 31 C 14.460859 13.209454 11.011436 10.272487 11.010956 32 H 1.081239 3.138984 4.471070 5.330578 5.011954 33 H 3.155542 1.079762 2.867903 3.406264 4.212387 34 H 4.546129 3.785708 3.839014 2.805726 2.179511 35 H 6.139300 6.765132 6.222420 5.474899 3.899510 36 H 6.015405 5.294068 2.916933 2.195729 2.687416 37 H 9.699799 7.925076 6.567800 5.718734 6.870769 38 H 11.520204 9.865062 8.187112 7.384335 8.450048 39 H 13.680868 12.137716 10.258183 9.483036 10.437904 40 H 12.513335 11.532262 9.161098 8.450764 9.000493 41 H 10.078869 9.081557 6.733684 5.970702 6.562775 42 H 3.752199 3.345771 1.087462 2.180830 2.838565 43 H 4.116797 2.785468 1.092824 2.158975 3.509776 16 17 18 19 20 16 C 0.000000 17 C 1.390575 0.000000 18 C 2.439800 1.400621 0.000000 19 C 2.775204 2.377291 1.379321 0.000000 20 C 2.403189 2.742937 2.396248 1.367110 0.000000 21 C 3.578442 4.718770 5.025420 4.291280 3.017962 22 C 4.542230 5.719618 6.143624 5.517028 4.321460 23 C 6.512667 7.711130 8.311318 7.843549 6.713983 24 C 6.612281 7.705583 8.076655 7.445218 6.350846 25 C 7.919226 8.924116 9.173875 8.482109 7.462061 26 C 9.049167 10.089408 10.431265 9.806935 8.780012 27 C 10.275900 11.253939 11.504437 10.836934 9.864152 28 C 10.513173 11.390947 11.471120 10.712529 9.817860 29 C 9.563233 10.377848 10.344709 9.517463 8.662408 30 C 8.235263 9.106966 9.142890 8.333416 7.411547 31 C 11.875046 12.705140 12.723476 11.945953 11.102329 32 H 5.081476 5.343377 5.607117 5.495465 5.188096 33 H 4.344165 5.495096 6.406839 6.274858 5.289051 34 H 1.082531 2.131317 3.404200 3.856227 3.402154 35 H 3.407733 2.150270 1.088340 2.176596 3.396965 36 H 3.966848 4.889053 4.886727 3.923076 2.705384 37 H 7.373482 8.577432 9.255061 8.856467 7.743012 38 H 9.095710 10.203167 10.682461 10.144845 9.078294 39 H 11.158979 12.160821 12.471210 11.845126 10.862159 40 H 9.973835 10.691596 10.518479 9.629550 8.862744 41 H 7.565520 8.369979 8.293599 7.413187 6.528046 42 H 4.069310 5.030814 5.122406 4.188546 2.936264 43 H 4.478718 5.719359 6.189904 5.502344 4.193164 21 22 23 24 25 21 C 0.000000 22 C 1.386209 0.000000 23 C 3.818912 2.447522 0.000000 24 C 3.549018 2.239572 1.400891 0.000000 25 C 4.826130 3.621721 2.557805 1.476268 0.000000 26 C 6.052181 4.755127 3.029172 2.516714 1.405226 27 C 7.250915 6.013607 4.416878 3.789408 2.429171 28 C 7.444988 6.358987 5.234782 4.283638 2.807562 29 C 6.491413 5.566603 4.981746 3.770184 2.428839 30 C 5.122961 4.178967 3.803426 2.488644 1.405701 31 C 8.827018 7.775762 6.642557 5.716673 4.240612 32 H 6.660548 7.865239 9.919368 10.075802 11.419923 33 H 4.680554 5.299660 6.649292 7.247574 8.695433 34 H 3.901179 4.643868 6.321810 6.648969 8.021927 35 H 6.056170 7.134034 9.251133 8.982959 10.018698 36 H 1.083878 2.089339 4.480796 3.885766 4.940509 37 H 4.865386 3.509855 1.080514 2.234530 2.943597 38 H 6.238406 4.872641 2.722932 2.752422 2.168735 39 H 8.187514 6.903758 5.070732 4.664773 3.412137 40 H 6.967978 6.204703 5.926527 4.637588 3.412097 41 H 4.488495 3.785208 4.076775 2.677505 2.150973 42 H 2.712835 3.905750 6.132200 5.934717 7.127057 43 H 2.765122 3.473526 5.221638 5.383679 6.697211 26 27 28 29 30 26 C 0.000000 27 C 1.388661 0.000000 28 C 2.417737 1.405072 0.000000 29 C 2.794996 2.431526 1.405405 0.000000 30 C 2.420694 2.795629 2.418052 1.388238 0.000000 31 C 3.727431 2.458146 1.433052 2.460432 3.728850 32 H 12.560277 13.810889 14.033374 13.027743 11.698214 33 H 9.553528 10.906222 11.467009 10.769074 9.397943 34 H 9.038788 10.321430 10.698718 9.860824 8.511942 35 H 11.272434 12.299670 12.212623 11.069444 9.922380 36 H 6.274722 7.346636 7.334954 6.234190 4.933337 37 H 2.893765 4.230531 5.283251 5.315907 4.323626 38 H 1.084367 2.131831 3.392373 3.879237 3.411104 39 H 2.150177 1.084181 2.159967 3.413351 3.879799 40 H 3.879299 3.413221 2.160057 1.084314 2.149885 41 H 3.399273 3.878895 3.402910 2.148274 1.083318 42 H 8.337552 9.487134 9.596118 8.568657 7.281058 43 H 7.715540 8.965268 9.322080 8.503046 7.176389 31 32 33 34 35 31 C 0.000000 32 H 15.394312 0.000000 33 H 12.887865 4.169723 0.000000 34 H 12.088089 5.280198 3.879899 0.000000 35 H 13.421534 6.261239 7.392693 4.274388 0.000000 36 H 8.654095 6.855961 5.464890 4.526473 5.863015 37 H 6.618633 10.758187 7.261827 7.075849 10.180170 38 H 4.588088 12.560387 9.284610 8.956864 11.552652 39 H 2.678274 14.694518 11.623822 11.137195 13.268029 40 H 2.681384 13.368387 11.395916 10.371670 11.184941 41 H 4.605844 10.952834 8.969319 7.954972 9.059373 42 H 10.920327 4.594590 3.848521 4.533186 6.157575 43 H 10.698135 5.142807 2.789441 4.530227 7.271515 36 37 38 39 40 36 H 0.000000 37 H 5.558609 0.000000 38 H 6.632893 2.222441 0.000000 39 H 8.348878 4.673294 2.454458 0.000000 40 H 6.553312 6.340499 4.963507 4.307966 0.000000 41 H 4.120894 4.806631 4.304895 4.963073 2.480760 42 H 2.700103 7.107757 8.513392 10.421174 8.901570 43 H 3.316395 6.055606 7.682588 9.789435 9.030401 41 42 43 41 H 0.000000 42 H 6.539460 0.000000 43 H 6.661196 1.782226 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101390 0.0577627 0.0546121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1758161229 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000167 -0.000114 0.000098 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2331. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1709 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2331. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2862 2614. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871335 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000872 0.000004308 -0.000002480 2 9 -0.000001867 0.000000865 -0.000000400 3 9 -0.000006354 -0.000005105 -0.000006479 4 8 0.000016080 0.000014016 -0.000000900 5 1 -0.000015299 -0.000003602 0.000001142 6 7 0.000000216 -0.000000539 -0.000004225 7 7 -0.000000684 0.000006958 0.000004447 8 7 0.000001679 0.000001464 -0.000011280 9 7 -0.000001982 0.000002822 -0.000003648 10 7 -0.000000232 -0.000002017 -0.000004684 11 6 -0.000004330 -0.000007572 0.000008808 12 6 0.000000299 0.000003919 0.000003867 13 6 -0.000003939 0.000006316 -0.000001192 14 6 0.000004516 -0.000025954 0.000011875 15 6 -0.000010420 0.000015311 -0.000008085 16 6 -0.000001777 -0.000005228 0.000000288 17 6 0.000003436 0.000005529 0.000004923 18 6 0.000001994 -0.000002511 0.000002291 19 6 -0.000007390 -0.000002578 -0.000008545 20 6 0.000012993 0.000001847 0.000015264 21 6 0.000003097 0.000003569 -0.000009793 22 6 -0.000002785 -0.000006176 0.000007064 23 6 0.000000959 0.000002115 0.000001034 24 6 -0.000000070 -0.000004108 0.000001930 25 6 0.000001955 0.000001438 -0.000002232 26 6 -0.000001274 0.000002909 0.000002891 27 6 0.000001801 0.000001264 -0.000005476 28 6 -0.000000516 -0.000000684 -0.000003999 29 6 0.000000509 -0.000004334 0.000001232 30 6 0.000001535 -0.000000227 0.000000879 31 6 0.000003394 0.000002040 0.000008839 32 1 -0.000000437 0.000000369 -0.000000893 33 1 -0.000000242 -0.000002966 -0.000001824 34 1 0.000000120 -0.000000797 -0.000003648 35 1 -0.000000938 0.000002105 -0.000000128 36 1 0.000001219 0.000001379 0.000001698 37 1 0.000001094 -0.000002474 0.000000795 38 1 0.000000130 -0.000003579 -0.000001002 39 1 0.000000452 -0.000002197 0.000001930 40 1 0.000000205 0.000001904 0.000000713 41 1 0.000000344 0.000000536 -0.000000303 42 1 -0.000000008 0.000002987 0.000000398 43 1 0.000001644 -0.000003322 -0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025954 RMS 0.000005418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015515 RMS 0.000002525 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= -2.02D-08 DEPred=-2.36D-08 R= 8.54D-01 Trust test= 8.54D-01 RLast= 8.68D-04 DXMaxT set to 9.26D-02 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00369 0.00902 0.01067 0.01081 Eigenvalues --- 0.01259 0.01456 0.01504 0.01596 0.01725 Eigenvalues --- 0.01733 0.01762 0.01949 0.02008 0.02018 Eigenvalues --- 0.02029 0.02050 0.02084 0.02092 0.02126 Eigenvalues --- 0.02130 0.02141 0.02154 0.02165 0.02167 Eigenvalues --- 0.02206 0.02234 0.02266 0.02305 0.02320 Eigenvalues --- 0.02418 0.02449 0.02450 0.03229 0.04360 Eigenvalues --- 0.05230 0.05481 0.06350 0.06979 0.07536 Eigenvalues --- 0.07998 0.08021 0.09455 0.12735 0.13825 Eigenvalues --- 0.15664 0.15792 0.15985 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16008 0.16042 0.16114 Eigenvalues --- 0.16600 0.17570 0.19948 0.22003 0.22194 Eigenvalues --- 0.22899 0.23145 0.23500 0.23608 0.23730 Eigenvalues --- 0.23837 0.24035 0.24465 0.24914 0.24966 Eigenvalues --- 0.25004 0.25027 0.25126 0.25637 0.25784 Eigenvalues --- 0.26144 0.27025 0.30692 0.32299 0.33738 Eigenvalues --- 0.34344 0.34651 0.35001 0.35073 0.35217 Eigenvalues --- 0.35364 0.35393 0.35451 0.35546 0.35607 Eigenvalues --- 0.35856 0.35899 0.36271 0.36760 0.38308 Eigenvalues --- 0.38782 0.40142 0.40566 0.41173 0.41885 Eigenvalues --- 0.43144 0.43454 0.44000 0.44713 0.44824 Eigenvalues --- 0.45382 0.45893 0.46078 0.46179 0.48040 Eigenvalues --- 0.48363 0.49537 0.50308 0.50703 0.51003 Eigenvalues --- 0.52344 0.53041 0.54307 0.54722 0.54926 Eigenvalues --- 0.59019 0.64832 1.25680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.64827556D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.32209 -0.16377 -0.15832 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026637 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 3.38756 -0.00000 -0.00001 -0.00001 -0.00003 3.38753 R2 3.22062 0.00000 -0.00002 0.00001 -0.00001 3.22061 R3 2.55563 0.00000 0.00001 -0.00000 0.00001 2.55563 R4 2.59924 -0.00001 -0.00000 -0.00003 -0.00003 2.59920 R5 1.83085 0.00002 -0.00000 0.00003 0.00002 1.83087 R6 2.68550 -0.00001 -0.00001 -0.00002 -0.00003 2.68547 R7 2.57976 -0.00000 0.00000 -0.00000 -0.00000 2.57976 R8 2.49921 -0.00000 0.00001 -0.00001 0.00001 2.49922 R9 2.57701 -0.00001 0.00000 -0.00001 -0.00001 2.57701 R10 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 R11 2.55824 -0.00000 -0.00001 0.00000 -0.00001 2.55823 R12 2.73708 -0.00000 0.00001 -0.00000 0.00000 2.73709 R13 2.53879 -0.00000 0.00000 -0.00001 -0.00001 2.53878 R14 2.54731 0.00000 0.00000 0.00000 0.00001 2.54732 R15 2.19886 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04045 0.00000 0.00000 0.00000 0.00001 2.04046 R18 2.94441 -0.00000 -0.00000 -0.00000 -0.00001 2.94440 R19 2.05500 0.00000 0.00000 0.00001 0.00001 2.05501 R20 2.06514 0.00000 0.00000 0.00001 0.00001 2.06514 R21 2.97767 0.00001 -0.00001 0.00005 0.00004 2.97771 R22 2.80340 -0.00000 -0.00001 -0.00002 -0.00002 2.80337 R23 2.64837 0.00000 0.00000 0.00001 0.00001 2.64838 R24 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R25 2.62781 -0.00000 -0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 -0.00000 -0.00001 -0.00001 2.64678 R28 2.60654 -0.00001 0.00001 -0.00002 -0.00001 2.60653 R29 2.05666 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58346 0.00001 0.00001 0.00001 0.00001 2.58348 R31 2.61955 0.00000 0.00000 0.00000 0.00001 2.61956 R32 2.04823 0.00000 0.00000 0.00000 0.00001 2.04824 R33 2.64730 -0.00000 0.00001 -0.00000 0.00000 2.64730 R34 2.04188 0.00000 0.00000 0.00000 0.00001 2.04188 R35 2.78974 -0.00000 -0.00001 -0.00001 -0.00001 2.78973 R36 2.65549 -0.00000 -0.00000 -0.00000 -0.00000 2.65549 R37 2.65639 0.00000 -0.00001 0.00000 -0.00000 2.65639 R38 2.62419 -0.00000 0.00001 -0.00001 -0.00000 2.62419 R39 2.04916 0.00000 0.00000 0.00001 0.00001 2.04917 R40 2.65520 -0.00000 -0.00000 0.00000 -0.00000 2.65520 R41 2.04881 0.00000 -0.00000 0.00001 0.00001 2.04881 R42 2.65583 -0.00000 -0.00000 -0.00000 -0.00000 2.65583 R43 2.70808 0.00000 0.00000 0.00001 0.00001 2.70809 R44 2.62339 0.00000 0.00001 -0.00000 0.00000 2.62339 R45 2.04906 0.00000 -0.00000 0.00001 0.00000 2.04906 R46 2.04717 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.54990 -0.00000 0.00000 -0.00000 0.00000 1.54990 A2 1.90216 0.00000 0.00000 0.00001 0.00001 1.90217 A3 1.78876 -0.00000 0.00001 -0.00002 -0.00001 1.78875 A4 1.78437 -0.00001 0.00001 -0.00003 -0.00002 1.78435 A5 1.91100 0.00001 -0.00000 0.00002 0.00002 1.91102 A6 2.10987 -0.00000 0.00001 -0.00001 0.00000 2.10988 A7 2.26199 -0.00000 -0.00001 -0.00001 -0.00002 2.26196 A8 1.96579 -0.00000 0.00000 -0.00001 -0.00001 1.96578 A9 2.01255 0.00001 -0.00001 0.00003 0.00002 2.01257 A10 2.14960 -0.00000 0.00000 -0.00002 -0.00001 2.14959 A11 2.12102 -0.00000 0.00001 -0.00001 -0.00000 2.12101 A12 1.92809 -0.00000 -0.00000 -0.00000 -0.00000 1.92808 A13 2.21364 -0.00000 0.00001 -0.00002 -0.00001 2.21364 A14 2.14145 0.00000 -0.00001 0.00002 0.00001 2.14147 A15 1.97181 -0.00000 0.00000 -0.00001 -0.00001 1.97179 A16 1.87487 0.00000 -0.00001 0.00001 0.00001 1.87487 A17 1.90651 -0.00000 -0.00001 -0.00002 -0.00003 1.90649 A18 1.91569 0.00000 0.00001 0.00000 0.00001 1.91570 A19 1.88089 0.00000 0.00001 0.00001 0.00001 1.88091 A20 1.91386 0.00000 -0.00000 0.00001 0.00001 1.91387 A21 1.83179 0.00000 -0.00000 0.00003 0.00003 1.83181 A22 1.94693 0.00000 -0.00001 0.00003 0.00002 1.94695 A23 1.95411 0.00000 0.00001 0.00002 0.00003 1.95414 A24 1.93299 -0.00000 0.00001 -0.00004 -0.00003 1.93296 A25 1.93718 0.00000 0.00001 -0.00001 -0.00000 1.93718 A26 1.86249 -0.00000 -0.00001 -0.00002 -0.00004 1.86245 A27 2.09785 0.00000 0.00000 0.00000 0.00001 2.09786 A28 2.12034 -0.00001 0.00001 -0.00002 -0.00002 2.12033 A29 2.06368 0.00000 -0.00001 0.00002 0.00001 2.06369 A30 2.08133 -0.00000 0.00000 -0.00001 -0.00001 2.08132 A31 2.13179 0.00000 0.00001 0.00002 0.00003 2.13182 A32 2.06835 -0.00000 -0.00001 -0.00000 -0.00002 2.06834 A33 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 A34 2.08835 -0.00000 0.00000 -0.00001 -0.00001 2.08835 A35 2.12718 0.00000 -0.00000 0.00001 0.00001 2.12718 A36 2.05168 -0.00000 0.00001 -0.00001 0.00000 2.05168 A37 2.07672 0.00000 -0.00001 0.00001 0.00000 2.07672 A38 2.15287 -0.00000 -0.00000 -0.00000 -0.00000 2.15287 A39 2.12056 0.00000 -0.00002 0.00002 0.00000 2.12056 A40 2.06160 0.00000 -0.00001 0.00001 0.00001 2.06160 A41 2.10254 0.00000 -0.00000 0.00001 0.00000 2.10255 A42 2.11814 -0.00000 0.00001 -0.00002 -0.00001 2.11812 A43 2.23935 0.00000 0.00002 -0.00001 0.00001 2.23936 A44 2.03706 0.00000 -0.00001 0.00001 0.00001 2.03706 A45 2.00677 -0.00000 -0.00001 -0.00000 -0.00002 2.00675 A46 1.95976 0.00000 -0.00000 0.00001 0.00001 1.95978 A47 2.19259 -0.00000 0.00000 -0.00001 -0.00001 2.19258 A48 2.12990 -0.00000 -0.00000 -0.00000 -0.00001 2.12989 A49 1.94980 -0.00000 0.00000 -0.00000 -0.00000 1.94980 A50 2.09964 -0.00000 -0.00001 -0.00000 -0.00001 2.09963 A51 2.23372 0.00000 0.00001 0.00001 0.00001 2.23373 A52 1.99947 0.00000 -0.00001 0.00001 -0.00000 1.99946 A53 2.09370 -0.00000 -0.00000 -0.00001 -0.00001 2.09369 A54 2.18998 0.00000 0.00001 0.00001 0.00001 2.18999 A55 2.12397 -0.00000 0.00000 -0.00001 -0.00001 2.12396 A56 2.08407 0.00000 -0.00000 0.00001 0.00001 2.08408 A57 2.07515 0.00000 0.00000 0.00000 0.00000 2.07515 A58 2.10819 -0.00000 -0.00000 -0.00000 -0.00000 2.10819 A59 2.10546 -0.00000 0.00000 -0.00000 0.00000 2.10546 A60 2.06952 0.00000 -0.00000 0.00000 0.00000 2.06952 A61 2.09193 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 -0.00000 0.00000 -0.00000 2.09153 A64 2.09096 -0.00000 0.00000 -0.00000 0.00000 2.09096 A65 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A67 2.09249 0.00000 -0.00000 0.00000 -0.00000 2.09249 A68 2.09101 -0.00000 0.00000 0.00000 0.00000 2.09101 A69 2.09969 -0.00000 0.00000 -0.00000 0.00000 2.09969 A70 2.10764 -0.00000 0.00000 -0.00000 -0.00000 2.10764 A71 2.07715 0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09839 0.00000 -0.00000 -0.00000 -0.00000 2.09839 A73 3.14053 0.00000 0.00000 0.00001 0.00001 3.14055 A74 3.14151 -0.00000 0.00006 -0.00011 -0.00004 3.14146 D1 -0.00536 -0.00000 0.00002 -0.00003 -0.00001 -0.00537 D2 3.09033 -0.00000 0.00002 -0.00001 0.00001 3.09034 D3 -0.00094 0.00000 -0.00001 0.00002 0.00001 -0.00093 D4 3.13340 0.00000 0.00001 0.00003 0.00003 3.13344 D5 -2.91533 0.00000 0.00018 -0.00012 0.00006 -2.91528 D6 -0.82117 -0.00000 0.00018 -0.00014 0.00005 -0.82113 D7 1.26475 -0.00000 0.00017 -0.00014 0.00003 1.26478 D8 0.00270 0.00000 0.00001 0.00001 0.00002 0.00272 D9 3.13727 -0.00000 -0.00000 -0.00001 -0.00001 3.13725 D10 -0.00452 0.00000 -0.00001 0.00001 0.00000 -0.00451 D11 3.13498 -0.00000 -0.00000 -0.00002 -0.00002 3.13495 D12 -0.00304 0.00000 -0.00000 0.00004 0.00004 -0.00300 D13 -3.11976 0.00000 0.00002 0.00004 0.00006 -3.11970 D14 0.00019 -0.00000 -0.00001 -0.00003 -0.00004 0.00016 D15 -3.13450 -0.00000 0.00001 -0.00001 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00001 -0.00003 -0.00003 0.00500 D17 -3.13457 0.00000 -0.00000 -0.00000 -0.00000 -3.13457 D18 3.11891 -0.00000 -0.00001 -0.00004 -0.00005 3.11886 D19 -0.02069 -0.00000 -0.00002 -0.00001 -0.00003 -0.02071 D20 1.79802 -0.00000 -0.00004 -0.00002 -0.00005 1.79797 D21 -0.31720 -0.00000 -0.00004 -0.00002 -0.00006 -0.31726 D22 -2.39194 -0.00000 -0.00003 -0.00003 -0.00006 -2.39200 D23 -1.31313 -0.00000 -0.00001 -0.00001 -0.00003 -1.31316 D24 2.85483 0.00000 -0.00002 -0.00002 -0.00003 2.85479 D25 0.78008 -0.00000 -0.00001 -0.00003 -0.00003 0.78005 D26 0.01044 0.00000 -0.00003 0.00003 -0.00000 0.01044 D27 -3.08714 0.00000 -0.00003 0.00001 -0.00002 -3.08715 D28 -0.01145 -0.00000 0.00002 -0.00001 0.00001 -0.01144 D29 3.13953 -0.00000 0.00001 -0.00001 0.00000 3.13953 D30 1.12488 -0.00000 -0.00001 0.00005 0.00004 1.12493 D31 -0.97852 -0.00000 0.00000 0.00002 0.00002 -0.97850 D32 -3.04403 0.00000 0.00001 0.00008 0.00009 -3.04394 D33 -3.06636 -0.00000 -0.00001 0.00006 0.00005 -3.06631 D34 1.11342 -0.00000 -0.00000 0.00003 0.00003 1.11345 D35 -0.95209 0.00000 0.00001 0.00009 0.00010 -0.95200 D36 -0.98298 0.00000 -0.00001 0.00008 0.00008 -0.98290 D37 -3.08638 -0.00000 0.00000 0.00005 0.00006 -3.08632 D38 1.13129 0.00000 0.00001 0.00011 0.00012 1.13142 D39 -0.04793 -0.00000 0.00002 -0.00006 -0.00004 -0.04798 D40 -3.13351 0.00000 -0.00000 0.00002 0.00002 -3.13349 D41 1.98552 0.00000 0.00002 -0.00004 -0.00002 1.98550 D42 -1.10005 0.00000 -0.00000 0.00004 0.00004 -1.10001 D43 -2.18730 -0.00000 0.00002 -0.00009 -0.00006 -2.18736 D44 1.01031 -0.00000 0.00000 -0.00000 -0.00000 1.01031 D45 0.12343 -0.00000 -0.00010 -0.00006 -0.00016 0.12327 D46 -3.01218 -0.00000 -0.00008 -0.00003 -0.00011 -3.01229 D47 -1.91721 -0.00000 -0.00010 -0.00010 -0.00021 -1.91742 D48 1.23036 -0.00000 -0.00009 -0.00007 -0.00016 1.23020 D49 2.25828 0.00000 -0.00011 -0.00003 -0.00014 2.25814 D50 -0.87733 0.00000 -0.00009 -0.00000 -0.00010 -0.87742 D51 -3.10789 0.00000 -0.00002 0.00003 0.00001 -3.10788 D52 -0.03002 -0.00000 -0.00000 -0.00001 -0.00001 -0.03003 D53 -0.02052 -0.00000 -0.00000 -0.00005 -0.00005 -0.02056 D54 3.05735 -0.00000 0.00002 -0.00009 -0.00007 3.05729 D55 0.05674 0.00000 0.00003 0.00001 0.00004 0.05679 D56 -3.13046 -0.00000 0.00005 -0.00006 -0.00001 -3.13047 D57 -3.02989 0.00000 0.00001 0.00009 0.00010 -3.02979 D58 0.06608 -0.00000 0.00003 0.00002 0.00005 0.06613 D59 -3.13614 0.00000 -0.00003 0.00002 -0.00001 -3.13616 D60 -0.05511 0.00000 -0.00002 0.00003 0.00001 -0.05510 D61 0.06685 0.00000 -0.00005 0.00006 0.00000 0.06685 D62 -3.13531 0.00000 -0.00004 0.00007 0.00003 -3.13528 D63 -3.11831 0.00000 0.00003 0.00002 0.00005 -3.11826 D64 0.08761 -0.00000 0.00005 -0.00001 0.00004 0.08765 D65 0.08460 -0.00000 0.00002 0.00001 0.00003 0.08463 D66 -2.99267 -0.00000 0.00004 -0.00002 0.00001 -2.99265 D67 -0.03859 -0.00000 0.00001 -0.00003 -0.00002 -0.03862 D68 3.03564 0.00000 -0.00001 -0.00000 -0.00001 3.03563 D69 3.05862 -0.00000 -0.00002 -0.00005 -0.00007 3.05855 D70 -0.03629 0.00000 -0.00004 0.00002 -0.00002 -0.03631 D71 0.06669 0.00000 0.00001 0.00005 0.00006 0.06675 D72 -3.12501 0.00000 0.00002 0.00006 0.00008 -3.12493 D73 -3.08080 0.00000 -0.00000 0.00002 0.00001 -3.08078 D74 0.01069 0.00000 -0.00000 0.00003 0.00003 0.01072 D75 0.00718 -0.00000 0.00000 -0.00002 -0.00002 0.00717 D76 3.13879 -0.00000 0.00001 -0.00002 -0.00001 3.13878 D77 -3.12647 -0.00000 -0.00002 -0.00002 -0.00004 -3.12651 D78 0.00514 -0.00000 -0.00001 -0.00002 -0.00003 0.00511 D79 -3.08254 -0.00000 -0.00010 -0.00017 -0.00026 -3.08280 D80 0.05881 -0.00000 -0.00009 -0.00015 -0.00025 0.05856 D81 0.06953 -0.00000 -0.00011 -0.00017 -0.00027 0.06926 D82 -3.07230 -0.00000 -0.00010 -0.00015 -0.00025 -3.07256 D83 -3.13923 0.00000 -0.00000 0.00000 0.00000 -3.13923 D84 0.00775 -0.00000 -0.00001 -0.00001 -0.00002 0.00773 D85 0.00261 -0.00000 -0.00001 -0.00001 -0.00002 0.00260 D86 -3.13360 -0.00000 -0.00001 -0.00003 -0.00004 -3.13364 D87 3.13945 -0.00000 0.00000 -0.00000 0.00000 3.13945 D88 -0.00125 -0.00000 0.00000 -0.00001 -0.00000 -0.00125 D89 -0.00238 0.00000 0.00000 0.00001 0.00002 -0.00236 D90 3.14011 0.00000 0.00001 0.00001 0.00001 3.14012 D91 -0.00098 0.00000 0.00000 0.00000 0.00001 -0.00097 D92 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D93 3.13534 0.00000 0.00001 0.00002 0.00003 3.13537 D94 -0.00435 0.00000 0.00001 0.00001 0.00002 -0.00433 D95 -0.00092 0.00000 0.00000 0.00000 0.00001 -0.00092 D96 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D97 3.13878 0.00000 0.00000 0.00001 0.00001 3.13879 D98 -0.00197 0.00000 0.00000 0.00001 0.00001 -0.00196 D99 0.00115 -0.00000 -0.00000 -0.00000 -0.00001 0.00115 D100 -3.14100 -0.00000 -0.00000 -0.00001 -0.00001 -3.14101 D101 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D102 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00001 0.00051 D104 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D105 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D106 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001436 0.000006 NO RMS Displacement 0.000266 0.000004 NO Predicted change in Energy=-4.361756D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175893 5.324459 7.730309 2 9 0 -0.344883 7.441322 1.384298 3 9 0 2.915861 10.183412 4.809232 4 8 0 2.685562 5.923068 5.015960 5 1 0 1.734880 5.738392 4.987994 6 7 0 5.236966 6.058379 1.638659 7 7 0 4.965928 8.136001 2.516886 8 7 0 4.761237 7.180801 3.468388 9 7 0 1.864810 7.709915 8.758817 10 7 0 -0.067125 9.172991 15.991121 11 6 0 5.246359 7.409859 1.446166 12 6 0 4.924796 5.954130 2.919582 13 6 0 4.394276 7.545537 4.821230 14 6 0 2.880987 7.326742 5.120882 15 6 0 1.987935 8.114241 4.088770 16 6 0 1.181423 7.417460 3.178753 17 6 0 0.432135 8.131217 2.249877 18 6 0 0.408525 9.531580 2.237613 19 6 0 1.238939 10.191435 3.119381 20 6 0 2.024347 9.510035 4.006985 21 6 0 2.526767 7.837105 6.468017 22 6 0 2.183263 7.112198 7.598548 23 6 0 1.745511 5.482915 9.371713 24 6 0 1.628010 6.826823 9.749340 25 6 0 1.266256 7.309727 11.096666 26 6 0 1.079891 6.425226 12.172576 27 6 0 0.737008 6.899813 13.431773 28 6 0 0.574260 8.279995 13.638734 29 6 0 0.760557 9.173344 12.569913 30 6 0 1.102967 8.688754 11.314867 31 6 0 0.220358 8.773463 14.936770 32 1 0 5.471687 7.870120 0.494080 33 1 0 4.805528 5.041740 3.484571 34 1 0 1.164607 6.335952 3.134739 35 1 0 -0.298252 10.041478 1.585724 36 1 0 2.527921 8.913260 6.597198 37 1 0 1.591723 4.604744 9.982193 38 1 0 1.205901 5.356688 12.037633 39 1 0 0.595976 6.210382 14.256546 40 1 0 0.635508 10.238506 12.729708 41 1 0 1.247543 9.372424 10.487054 42 1 0 4.647842 8.594427 4.955823 43 1 0 4.965319 6.935939 5.525908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148936 0.000000 3 F 5.717488 5.466413 0.000000 4 O 2.825913 4.967661 4.271569 0.000000 5 H 2.808225 4.495776 4.602703 0.968856 0.000000 6 N 6.856895 5.756237 5.697013 4.234872 4.856443 7 N 6.547430 5.474490 3.694526 4.042587 4.721712 8 N 5.319209 5.521210 3.770802 2.878420 3.680840 9 N 2.616295 7.703143 4.777250 4.227934 4.257099 10 N 9.385273 14.711734 11.616961 11.772572 11.666727 11 C 7.298432 5.591673 4.943079 4.638067 5.260117 12 C 5.576383 5.686682 5.049101 3.067562 3.807943 13 C 4.279854 5.855167 3.023944 2.364324 3.219622 14 C 3.363838 4.937754 2.873831 1.421091 1.963180 15 C 4.591190 3.634423 2.379407 2.479436 2.552900 16 C 5.107474 2.355896 3.649277 2.805525 2.529612 17 C 6.399510 1.352382 4.114693 4.195840 3.862647 18 C 7.140950 2.380115 3.650321 5.091706 4.869506 19 C 6.769490 3.616922 2.380699 4.889651 4.854613 20 C 5.604031 4.095278 1.375440 3.784384 3.907872 21 C 2.833706 5.852111 2.899675 2.407742 2.687406 22 C 1.792603 6.716899 4.212996 2.887229 2.983854 23 C 1.704272 8.485511 6.654369 4.477724 4.391171 24 C 2.575608 8.616486 6.109821 4.933566 4.885338 25 C 4.012616 9.845972 7.107115 6.396267 6.324917 26 C 4.706022 10.929289 8.468387 7.351700 7.246998 27 C 6.087595 12.108070 9.480381 8.693491 8.581495 28 C 6.797787 12.317443 9.330927 9.185038 9.090770 29 C 6.343411 11.372769 8.117496 8.445836 8.380555 30 C 5.031770 10.112791 6.916926 7.059026 7.009514 31 C 8.225133 13.629511 10.574531 10.612466 10.511117 32 H 8.348992 5.899902 5.523052 5.656935 6.221194 33 H 5.002120 6.057711 5.635810 2.759737 3.489194 34 H 4.813012 2.562117 4.546841 2.454133 2.029000 35 H 8.131888 2.608363 4.554302 6.134408 5.850266 36 H 3.779863 6.131389 2.227241 3.386209 3.646676 37 H 2.435205 9.258531 7.722331 5.253373 5.123248 38 H 4.415309 10.965590 8.858386 7.198199 7.079755 39 H 6.772943 12.965153 10.508024 9.478256 9.350184 40 H 7.177370 11.726199 8.242390 9.073458 9.021852 41 H 4.984727 9.440611 5.973160 6.625619 6.609339 42 H 4.949849 6.246018 2.355020 3.315165 4.079623 43 H 3.903479 6.753265 3.906403 2.546222 3.487005 6 7 8 9 10 6 N 0.000000 7 N 2.271839 0.000000 8 N 2.198649 1.363693 0.000000 9 N 8.049575 6.982849 6.054576 0.000000 10 N 15.614972 14.420887 13.568373 7.627528 0.000000 11 C 1.365151 1.323769 2.092174 8.062244 15.585168 12 C 1.322529 2.219102 1.353758 6.822240 14.357767 13 C 3.612551 2.446515 1.448405 4.682927 12.137511 14 C 4.391498 3.432590 2.507464 3.796578 11.413242 15 C 4.559146 3.367452 2.991218 4.689134 12.124776 16 C 4.546033 3.908560 3.599300 5.629357 12.992211 17 C 5.268458 4.541651 4.596649 6.678050 13.789719 18 C 5.977936 4.774469 5.097752 6.925700 13.766401 19 C 5.937921 4.298634 4.646752 6.192971 12.977855 20 C 5.276723 3.572291 3.634004 5.083876 12.169938 21 C 5.816506 4.652986 3.797548 2.387913 9.960039 22 C 6.779079 5.883424 4.869176 1.343467 8.930084 23 C 8.504207 8.024874 6.843002 2.312877 7.792232 24 C 8.910567 8.072424 7.027999 1.347984 6.880249 25 C 10.333746 9.379921 8.391790 2.446212 5.404198 26 C 11.330457 10.548003 9.480827 3.730988 4.842226 27 C 12.650500 11.770585 10.749065 4.874907 3.516281 28 C 13.064387 11.958386 11.053278 5.079774 2.596641 29 C 12.216119 10.946441 10.139696 4.229120 3.519904 30 C 10.846097 9.624576 8.787724 2.841113 4.844683 31 C 14.469892 13.310909 12.437039 6.480930 1.163584 32 H 2.155820 2.101958 3.134710 9.018931 16.508610 33 H 2.151066 3.246011 2.139580 6.601867 14.043638 34 H 4.347345 4.251112 3.709560 5.831664 13.223181 35 H 6.819568 5.675341 6.109527 7.846546 14.433404 36 H 6.330591 4.816322 4.216464 2.561319 9.749231 37 H 9.220380 8.921089 7.688403 3.348628 7.728382 38 H 11.174995 10.606931 9.455145 4.089311 5.640464 39 H 13.445184 12.673756 11.604976 5.838113 3.496499 40 H 12.714490 11.290474 10.589772 4.865485 3.502260 41 H 10.256339 8.881368 8.149290 2.476239 5.662409 42 H 4.216893 2.501949 2.055155 4.794830 12.014302 43 H 3.994322 3.239501 2.082066 4.545755 11.825843 11 12 13 14 15 11 C 0.000000 12 C 2.096069 0.000000 13 C 3.483606 2.535802 0.000000 14 C 4.370976 3.302566 1.558110 0.000000 15 C 4.254038 3.828607 2.578836 1.575738 0.000000 16 C 4.418780 4.027573 3.610617 2.582365 1.401463 17 C 4.933869 5.037084 4.759563 3.858332 2.408804 18 C 5.341604 5.801718 5.148364 4.391767 2.816056 19 C 5.157153 5.619628 4.455695 3.861191 2.411523 20 C 4.620594 4.715878 3.184150 2.596414 1.398662 21 C 5.726928 4.678411 2.506892 1.483481 2.455190 22 C 6.879169 5.545254 3.576290 2.582958 3.655240 23 C 8.875998 7.208321 5.654844 4.770594 5.906956 24 C 9.076072 7.633870 5.696932 4.821047 5.816274 25 C 10.439511 9.060202 7.015783 6.190124 7.090745 26 C 11.549235 10.031107 8.141408 7.333694 8.308142 27 C 12.815973 11.355088 9.377313 8.593591 9.504280 28 C 13.086037 11.799874 9.637444 8.876006 9.655452 29 C 12.123120 10.992411 8.711817 7.962049 8.634694 30 C 10.779357 9.621089 7.369327 6.586492 7.302719 31 C 14.460860 13.209586 11.011518 10.272468 11.010813 32 H 1.081241 3.138976 4.471062 5.330505 5.011778 33 H 3.155537 1.079765 2.867888 3.406259 4.212380 34 H 4.545905 3.785644 3.839024 2.805777 2.179531 35 H 6.139023 6.765044 6.222382 5.474915 3.899504 36 H 6.015252 5.293989 2.916849 2.195724 2.687420 37 H 9.699937 7.925319 6.567960 5.718725 6.870661 38 H 11.520416 9.865392 8.187384 7.384339 8.449857 39 H 13.681032 12.138002 10.258406 9.483031 10.437715 40 H 12.513174 11.532235 9.161029 8.450727 9.000410 41 H 10.078683 9.081495 6.733573 5.970658 6.562716 42 H 3.752215 3.345766 1.087466 2.180837 2.838567 43 H 4.116780 2.785413 1.092827 2.158984 3.509782 16 17 18 19 20 16 C 0.000000 17 C 1.390573 0.000000 18 C 2.439799 1.400615 0.000000 19 C 2.775207 2.377282 1.379316 0.000000 20 C 2.403197 2.742937 2.396251 1.367118 0.000000 21 C 3.578450 4.718759 5.025386 4.291238 3.017913 22 C 4.542186 5.719539 6.143510 5.516918 4.321366 23 C 6.512559 7.710968 8.311113 7.843369 6.713848 24 C 6.612179 7.705421 8.076440 7.445021 6.350697 25 C 7.919100 8.923916 9.173611 8.481866 7.461879 26 C 9.048961 10.089101 10.430899 9.806628 8.779802 27 C 10.275694 11.253626 11.504056 10.836610 9.863931 28 C 10.513031 11.390716 11.470810 10.712244 9.817655 29 C 9.563166 10.377719 10.344500 9.517243 8.662232 30 C 8.235211 9.106861 9.142709 8.333218 7.411382 31 C 11.874904 12.704904 12.723157 11.945661 11.102122 32 H 5.081214 5.343041 5.606779 5.495168 5.187868 33 H 4.344157 5.495080 6.406809 6.274813 5.289001 34 H 1.082533 2.131308 3.404193 3.856230 3.402170 35 H 3.407734 2.150270 1.088342 2.176591 3.396969 36 H 3.966893 4.889081 4.886731 3.923062 2.705353 37 H 7.373365 8.577259 9.254846 8.856283 7.742877 38 H 9.095446 10.202789 10.682037 10.144510 9.078075 39 H 11.158731 12.160451 12.470775 11.844772 10.861927 40 H 9.973820 10.691534 10.518333 9.629368 8.862588 41 H 7.565549 8.369981 8.293525 7.413060 6.527914 42 H 4.069311 5.030795 5.122376 4.188505 2.936215 43 H 4.478713 5.719338 6.189880 5.502321 4.193139 21 22 23 24 25 21 C 0.000000 22 C 1.386213 0.000000 23 C 3.818904 2.447510 0.000000 24 C 3.549016 2.239565 1.400892 0.000000 25 C 4.826117 3.621705 2.557810 1.476262 0.000000 26 C 6.052177 4.755112 3.029164 2.516702 1.405225 27 C 7.250907 6.013591 4.416872 3.789396 2.429168 28 C 7.444973 6.358969 5.234783 4.283630 2.807559 29 C 6.491392 5.566587 4.981755 3.770182 2.428839 30 C 5.122936 4.178947 3.803435 2.488641 1.405699 31 C 8.827007 7.775751 6.642564 5.716670 4.240616 32 H 6.660448 7.865217 9.919451 10.075820 11.419918 33 H 4.680573 5.299799 6.649570 7.247790 8.695642 34 H 3.901241 4.643899 6.321785 6.648958 8.021898 35 H 6.056135 7.133908 9.250897 8.982712 10.018391 36 H 1.083881 2.089334 4.480778 3.885751 4.940478 37 H 4.865378 3.509844 1.080518 2.234541 2.943622 38 H 6.238411 4.872630 2.722910 2.752409 2.168738 39 H 8.187513 6.903745 5.070723 4.664762 3.412137 40 H 6.967953 6.204689 5.926541 4.637590 3.412099 41 H 4.488461 3.785190 4.076793 2.677511 2.150976 42 H 2.712790 3.905784 6.132301 5.934780 7.127098 43 H 2.765177 3.473721 5.221940 5.383949 6.697471 26 27 28 29 30 26 C 0.000000 27 C 1.388661 0.000000 28 C 2.417737 1.405070 0.000000 29 C 2.794996 2.431522 1.405403 0.000000 30 C 2.420693 2.795626 2.418052 1.388241 0.000000 31 C 3.727436 2.458151 1.433057 2.460433 3.728854 32 H 12.560368 13.810958 14.033343 13.027620 11.698090 33 H 9.553838 10.906516 11.467212 10.769186 9.398042 34 H 9.038675 10.321322 10.698678 9.860860 8.511990 35 H 11.272000 12.299215 12.212254 11.069198 9.922172 36 H 6.274706 7.346615 7.334919 6.234143 4.933284 37 H 2.893770 4.230541 5.283275 5.315942 4.323661 38 H 1.084372 2.131835 3.392377 3.879242 3.411107 39 H 2.150177 1.084184 2.159968 3.413350 3.879799 40 H 3.879302 3.413220 2.160057 1.084317 2.149890 41 H 3.399275 3.878894 3.402910 2.148276 1.083320 42 H 8.337699 9.487257 9.596139 8.568576 7.280967 43 H 7.715929 8.965634 9.322329 8.503176 7.176501 31 32 33 34 35 31 C 0.000000 32 H 15.394277 0.000000 33 H 12.888071 4.169717 0.000000 34 H 12.088051 5.279933 3.879906 0.000000 35 H 13.421149 6.260885 7.392669 4.274380 0.000000 36 H 8.654065 6.855797 5.464852 4.526562 5.863020 37 H 6.618662 10.758303 7.262134 7.075813 10.179920 38 H 4.588098 12.560568 9.285007 8.956683 11.552148 39 H 2.678279 14.694651 11.624177 11.137042 13.267504 40 H 2.681384 13.368189 11.395965 10.371756 11.184771 41 H 4.605848 10.952618 8.969328 7.955098 9.059293 42 H 10.920346 4.594616 3.848511 4.533209 6.157546 43 H 10.698386 5.142801 2.789369 4.530241 7.271492 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.632893 2.222411 0.000000 39 H 8.348866 4.673294 2.454461 0.000000 40 H 6.553258 6.340542 4.963514 4.307967 0.000000 41 H 4.120822 4.806675 4.304900 4.963076 2.480763 42 H 2.699969 7.107871 8.513632 10.421359 8.901411 43 H 3.316379 6.055913 7.683086 9.789873 9.030446 41 42 43 41 H 0.000000 42 H 6.539253 0.000000 43 H 6.661177 1.782238 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101479 0.0577630 0.0546130 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1879597955 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000265 -0.000161 0.000101 Rot= 1.000000 0.000003 -0.000000 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 974 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2503 1748. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871335 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002782 0.000001256 -0.000003570 2 9 -0.000001461 0.000001057 0.000001276 3 9 -0.000003224 0.000001107 -0.000000213 4 8 0.000003504 0.000008294 -0.000003077 5 1 -0.000004596 -0.000000934 0.000000450 6 7 -0.000001667 0.000002899 -0.000000928 7 7 -0.000005228 -0.000000795 0.000000804 8 7 0.000002558 0.000002602 0.000001033 9 7 -0.000001157 0.000000048 -0.000001959 10 7 0.000000477 -0.000001136 -0.000000934 11 6 0.000003605 -0.000004161 -0.000001183 12 6 -0.000002010 0.000000788 -0.000000133 13 6 0.000002280 0.000002896 -0.000002200 14 6 0.000005692 -0.000014178 0.000007348 15 6 -0.000006388 0.000010587 -0.000008379 16 6 -0.000002777 -0.000004786 0.000003249 17 6 0.000002327 -0.000000487 0.000000435 18 6 -0.000000003 0.000002539 -0.000000133 19 6 -0.000002673 -0.000002905 -0.000001249 20 6 0.000004437 -0.000000262 0.000003299 21 6 -0.000001074 0.000004684 -0.000002102 22 6 -0.000002010 -0.000001872 0.000001087 23 6 -0.000001240 0.000000486 0.000005865 24 6 0.000000861 -0.000003748 -0.000001818 25 6 0.000000952 -0.000000863 -0.000000552 26 6 -0.000001239 0.000000646 0.000004003 27 6 0.000001741 -0.000002453 -0.000003071 28 6 -0.000000448 0.000000964 0.000000739 29 6 0.000000914 -0.000002489 -0.000001127 30 6 0.000001223 0.000003046 0.000002202 31 6 0.000002194 -0.000000019 0.000001263 32 1 -0.000000788 0.000000455 -0.000000137 33 1 0.000000266 -0.000000240 -0.000002050 34 1 0.000000787 0.000000132 -0.000000195 35 1 -0.000000256 0.000000952 0.000000717 36 1 0.000000972 -0.000001042 0.000000282 37 1 0.000001135 0.000000408 -0.000000200 38 1 -0.000000148 -0.000000228 -0.000000078 39 1 0.000000705 -0.000000759 0.000000457 40 1 0.000000538 0.000000165 0.000000303 41 1 0.000000212 -0.000000685 0.000000643 42 1 -0.000000981 -0.000001186 -0.000000033 43 1 -0.000000792 -0.000000783 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014178 RMS 0.000002865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007601 RMS 0.000001385 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= -5.47D-09 DEPred=-4.36D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 7.52D-04 DXMaxT set to 9.26D-02 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00238 0.00270 0.00869 0.00925 0.01081 Eigenvalues --- 0.01249 0.01458 0.01497 0.01594 0.01728 Eigenvalues --- 0.01732 0.01762 0.01948 0.02011 0.02018 Eigenvalues --- 0.02043 0.02084 0.02090 0.02124 0.02129 Eigenvalues --- 0.02130 0.02147 0.02157 0.02162 0.02167 Eigenvalues --- 0.02205 0.02235 0.02274 0.02307 0.02379 Eigenvalues --- 0.02426 0.02450 0.02477 0.03501 0.04348 Eigenvalues --- 0.05284 0.05496 0.06330 0.06756 0.07773 Eigenvalues --- 0.07954 0.08034 0.09523 0.12795 0.13490 Eigenvalues --- 0.15659 0.15926 0.15946 0.15992 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16030 0.16086 Eigenvalues --- 0.16570 0.17601 0.20367 0.21296 0.22049 Eigenvalues --- 0.22514 0.22967 0.23432 0.23583 0.23775 Eigenvalues --- 0.23938 0.24043 0.24436 0.24923 0.24965 Eigenvalues --- 0.25005 0.25040 0.25258 0.25780 0.25875 Eigenvalues --- 0.26204 0.27267 0.31079 0.33217 0.33767 Eigenvalues --- 0.34381 0.34729 0.34997 0.35080 0.35326 Eigenvalues --- 0.35376 0.35394 0.35479 0.35569 0.35683 Eigenvalues --- 0.35899 0.35960 0.36323 0.38177 0.38678 Eigenvalues --- 0.38819 0.39864 0.40807 0.41231 0.41888 Eigenvalues --- 0.42817 0.43497 0.44046 0.44783 0.45121 Eigenvalues --- 0.45519 0.45899 0.46080 0.46306 0.47993 Eigenvalues --- 0.48679 0.49727 0.50651 0.50819 0.52088 Eigenvalues --- 0.52790 0.53071 0.53625 0.54879 0.54931 Eigenvalues --- 0.59250 0.64814 1.25605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.92250670D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.16976 -1.16976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039193 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38753 -0.00000 -0.00003 0.00000 -0.00003 3.38750 R2 3.22061 0.00000 -0.00001 0.00001 0.00000 3.22061 R3 2.55563 -0.00000 0.00001 -0.00000 0.00000 2.55564 R4 2.59920 -0.00000 -0.00004 -0.00000 -0.00004 2.59917 R5 1.83087 0.00000 0.00003 -0.00001 0.00002 1.83089 R6 2.68547 -0.00001 -0.00003 -0.00001 -0.00004 2.68544 R7 2.57976 -0.00000 -0.00000 -0.00001 -0.00001 2.57976 R8 2.49922 -0.00000 0.00001 0.00000 0.00001 2.49923 R9 2.57701 -0.00000 -0.00001 0.00000 -0.00001 2.57700 R10 2.50156 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 -0.00001 0.00000 -0.00001 2.55822 R12 2.73709 0.00000 0.00001 0.00000 0.00001 2.73710 R13 2.53878 -0.00000 -0.00001 -0.00000 -0.00001 2.53878 R14 2.54732 0.00000 0.00001 0.00001 0.00001 2.54733 R15 2.19885 -0.00000 -0.00000 0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00001 -0.00000 0.00000 2.04046 R18 2.94440 0.00000 -0.00001 0.00001 -0.00000 2.94440 R19 2.05501 -0.00000 0.00001 -0.00001 0.00000 2.05502 R20 2.06514 0.00000 0.00001 -0.00000 0.00001 2.06515 R21 2.97771 0.00001 0.00005 0.00002 0.00006 2.97778 R22 2.80337 0.00000 -0.00003 0.00000 -0.00002 2.80335 R23 2.64838 -0.00000 0.00001 -0.00000 0.00000 2.64838 R24 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 -0.00000 -0.00000 0.00000 -0.00000 2.62780 R26 2.04569 0.00000 0.00001 -0.00000 0.00000 2.04569 R27 2.64678 0.00000 -0.00001 0.00001 -0.00000 2.64678 R28 2.60653 -0.00000 -0.00001 -0.00000 -0.00001 2.60652 R29 2.05667 -0.00000 0.00001 -0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00002 -0.00000 0.00001 2.58349 R31 2.61956 0.00000 0.00001 0.00001 0.00001 2.61958 R32 2.04824 -0.00000 0.00001 -0.00000 0.00000 2.04824 R33 2.64730 -0.00000 0.00000 -0.00001 -0.00000 2.64730 R34 2.04188 -0.00000 0.00001 -0.00001 0.00000 2.04189 R35 2.78973 0.00000 -0.00001 0.00001 -0.00000 2.78973 R36 2.65549 0.00000 -0.00000 0.00001 0.00000 2.65549 R37 2.65639 0.00000 -0.00000 0.00000 -0.00000 2.65639 R38 2.62419 -0.00000 -0.00000 -0.00000 -0.00000 2.62418 R39 2.04917 -0.00000 0.00001 -0.00001 0.00000 2.04917 R40 2.65520 0.00000 -0.00000 0.00000 -0.00000 2.65520 R41 2.04881 0.00000 0.00001 -0.00000 0.00000 2.04882 R42 2.65583 -0.00000 -0.00001 0.00000 -0.00000 2.65582 R43 2.70809 -0.00000 0.00001 -0.00001 0.00001 2.70809 R44 2.62339 -0.00000 0.00001 -0.00000 0.00000 2.62340 R45 2.04906 0.00000 0.00001 -0.00000 0.00000 2.04907 R46 2.04718 -0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.54990 0.00000 0.00000 0.00000 0.00001 1.54991 A2 1.90217 0.00000 0.00001 -0.00000 0.00001 1.90218 A3 1.78875 0.00000 -0.00001 0.00001 -0.00001 1.78874 A4 1.78435 0.00000 -0.00002 0.00002 -0.00000 1.78434 A5 1.91102 -0.00000 0.00002 -0.00002 0.00000 1.91103 A6 2.10988 0.00000 0.00000 0.00001 0.00001 2.10989 A7 2.26196 0.00000 -0.00003 0.00001 -0.00002 2.26194 A8 1.96578 0.00000 -0.00001 0.00001 -0.00000 1.96578 A9 2.01257 -0.00000 0.00002 -0.00002 0.00000 2.01257 A10 2.14959 0.00000 -0.00002 0.00001 -0.00001 2.14958 A11 2.12101 -0.00000 -0.00001 0.00001 0.00000 2.12101 A12 1.92808 0.00000 -0.00001 0.00001 0.00000 1.92808 A13 2.21364 -0.00000 -0.00001 -0.00001 -0.00001 2.21362 A14 2.14147 0.00000 0.00001 -0.00000 0.00001 2.14148 A15 1.97179 0.00000 -0.00002 0.00001 -0.00000 1.97179 A16 1.87487 0.00000 0.00001 0.00000 0.00001 1.87488 A17 1.90649 -0.00000 -0.00003 0.00001 -0.00002 1.90646 A18 1.91570 -0.00000 0.00001 -0.00000 0.00001 1.91571 A19 1.88091 -0.00000 0.00002 -0.00002 -0.00000 1.88091 A20 1.91387 0.00000 0.00001 -0.00001 0.00000 1.91387 A21 1.83181 -0.00000 0.00003 -0.00000 0.00003 1.83184 A22 1.94695 -0.00000 0.00002 -0.00003 -0.00001 1.94694 A23 1.95414 0.00000 0.00003 0.00000 0.00003 1.95417 A24 1.93296 0.00000 -0.00004 0.00002 -0.00001 1.93295 A25 1.93718 0.00000 -0.00000 0.00002 0.00002 1.93720 A26 1.86245 -0.00000 -0.00004 -0.00001 -0.00005 1.86240 A27 2.09786 -0.00001 0.00001 -0.00003 -0.00002 2.09784 A28 2.12033 0.00000 -0.00002 0.00002 -0.00000 2.12033 A29 2.06369 0.00000 0.00001 0.00001 0.00002 2.06371 A30 2.08132 -0.00000 -0.00001 -0.00000 -0.00001 2.08131 A31 2.13182 0.00000 0.00003 -0.00001 0.00002 2.13184 A32 2.06834 0.00000 -0.00002 0.00001 -0.00001 2.06833 A33 2.06608 0.00000 -0.00000 0.00000 -0.00000 2.06608 A34 2.08835 -0.00000 -0.00001 0.00000 -0.00001 2.08834 A35 2.12718 0.00000 0.00001 -0.00000 0.00000 2.12719 A36 2.05168 -0.00000 0.00000 -0.00000 -0.00000 2.05168 A37 2.07672 0.00000 0.00000 0.00000 0.00001 2.07673 A38 2.15287 -0.00000 -0.00000 -0.00000 -0.00001 2.15286 A39 2.12056 0.00000 0.00000 0.00001 0.00001 2.12058 A40 2.06160 0.00000 0.00001 0.00001 0.00002 2.06162 A41 2.10255 -0.00000 0.00001 0.00000 0.00001 2.10256 A42 2.11812 -0.00000 -0.00001 -0.00001 -0.00003 2.11810 A43 2.23936 -0.00000 0.00001 0.00000 0.00001 2.23937 A44 2.03706 0.00000 0.00001 -0.00000 0.00000 2.03707 A45 2.00675 0.00000 -0.00002 0.00000 -0.00002 2.00673 A46 1.95978 -0.00000 0.00001 -0.00001 0.00000 1.95978 A47 2.19258 0.00000 -0.00001 0.00000 -0.00000 2.19258 A48 2.12989 -0.00000 -0.00001 0.00000 -0.00000 2.12989 A49 1.94980 -0.00000 -0.00000 -0.00000 -0.00000 1.94979 A50 2.09963 0.00000 -0.00001 0.00000 -0.00001 2.09962 A51 2.23373 0.00000 0.00001 0.00000 0.00002 2.23375 A52 1.99946 0.00000 -0.00000 -0.00000 -0.00000 1.99946 A53 2.09369 -0.00000 -0.00001 0.00000 -0.00001 2.09368 A54 2.18999 0.00000 0.00002 0.00000 0.00002 2.19001 A55 2.12396 0.00000 -0.00001 0.00001 -0.00000 2.12396 A56 2.08408 0.00000 0.00001 -0.00000 0.00001 2.08408 A57 2.07515 -0.00000 0.00000 -0.00001 -0.00000 2.07515 A58 2.10819 0.00000 -0.00000 0.00000 0.00000 2.10819 A59 2.10546 -0.00000 0.00000 0.00000 0.00000 2.10546 A60 2.06952 -0.00000 0.00000 -0.00000 -0.00000 2.06952 A61 2.09194 0.00000 0.00000 -0.00000 0.00000 2.09194 A62 2.09972 0.00000 -0.00000 0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 -0.00000 0.00000 0.00000 2.09153 A64 2.09096 -0.00000 0.00000 -0.00000 -0.00000 2.09096 A65 2.09471 0.00000 0.00000 -0.00000 0.00000 2.09471 A66 2.09752 0.00000 -0.00000 0.00000 -0.00000 2.09752 A67 2.09249 0.00000 -0.00000 0.00000 0.00000 2.09249 A68 2.09101 -0.00000 0.00000 0.00000 0.00000 2.09101 A69 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A70 2.10764 -0.00000 -0.00000 0.00000 -0.00000 2.10764 A71 2.07715 0.00000 0.00001 -0.00000 0.00000 2.07716 A72 2.09839 0.00000 -0.00000 0.00000 -0.00000 2.09838 A73 3.14055 -0.00000 0.00002 -0.00001 0.00001 3.14056 A74 3.14146 -0.00000 -0.00005 0.00008 0.00003 3.14149 D1 -0.00537 0.00000 -0.00001 0.00006 0.00005 -0.00532 D2 3.09034 0.00000 0.00001 0.00003 0.00004 3.09037 D3 -0.00093 -0.00000 0.00001 -0.00005 -0.00004 -0.00097 D4 3.13344 0.00000 0.00004 0.00000 0.00004 3.13348 D5 -2.91528 0.00000 0.00007 0.00004 0.00010 -2.91517 D6 -0.82113 0.00000 0.00005 0.00004 0.00010 -0.82103 D7 1.26478 -0.00000 0.00004 0.00001 0.00004 1.26483 D8 0.00272 -0.00000 0.00002 -0.00007 -0.00004 0.00268 D9 3.13725 0.00000 -0.00002 0.00003 0.00001 3.13726 D10 -0.00451 0.00000 0.00000 -0.00001 -0.00000 -0.00451 D11 3.13495 0.00000 -0.00003 0.00004 0.00002 3.13497 D12 -0.00300 -0.00000 0.00004 -0.00011 -0.00006 -0.00307 D13 -3.11970 -0.00000 0.00007 -0.00008 -0.00001 -3.11971 D14 0.00016 0.00000 -0.00004 0.00011 0.00007 0.00022 D15 -3.13450 0.00000 -0.00000 0.00002 0.00002 -3.13449 D16 0.00500 0.00000 -0.00003 0.00007 0.00004 0.00504 D17 -3.13457 0.00000 -0.00000 0.00003 0.00002 -3.13455 D18 3.11886 0.00000 -0.00006 0.00004 -0.00002 3.11884 D19 -0.02071 -0.00000 -0.00003 -0.00001 -0.00004 -0.02075 D20 1.79797 -0.00000 -0.00006 -0.00003 -0.00009 1.79788 D21 -0.31726 -0.00000 -0.00007 -0.00004 -0.00011 -0.31737 D22 -2.39200 -0.00000 -0.00007 -0.00004 -0.00011 -2.39211 D23 -1.31316 0.00000 -0.00003 0.00001 -0.00002 -1.31318 D24 2.85479 0.00000 -0.00004 0.00000 -0.00004 2.85475 D25 0.78005 -0.00000 -0.00004 0.00000 -0.00004 0.78001 D26 0.01044 -0.00000 -0.00000 -0.00005 -0.00005 0.01039 D27 -3.08715 0.00000 -0.00002 -0.00002 -0.00004 -3.08719 D28 -0.01144 0.00000 0.00001 0.00000 0.00002 -0.01142 D29 3.13953 -0.00000 0.00000 0.00000 0.00001 3.13954 D30 1.12493 -0.00000 0.00005 -0.00016 -0.00011 1.12482 D31 -0.97850 -0.00000 0.00003 -0.00013 -0.00010 -0.97860 D32 -3.04394 0.00000 0.00011 -0.00015 -0.00004 -3.04398 D33 -3.06631 -0.00000 0.00006 -0.00015 -0.00009 -3.06640 D34 1.11345 0.00000 0.00004 -0.00012 -0.00008 1.11336 D35 -0.95200 0.00000 0.00011 -0.00013 -0.00002 -0.95202 D36 -0.98290 -0.00000 0.00009 -0.00016 -0.00007 -0.98297 D37 -3.08632 0.00000 0.00006 -0.00014 -0.00007 -3.08640 D38 1.13142 0.00000 0.00014 -0.00015 -0.00001 1.13141 D39 -0.04798 0.00000 -0.00005 0.00009 0.00004 -0.04794 D40 -3.13349 -0.00000 0.00002 -0.00000 0.00002 -3.13348 D41 1.98550 -0.00000 -0.00002 0.00008 0.00006 1.98556 D42 -1.10001 -0.00000 0.00005 -0.00001 0.00004 -1.09998 D43 -2.18736 0.00000 -0.00008 0.00012 0.00004 -2.18732 D44 1.01031 0.00000 -0.00000 0.00002 0.00002 1.01032 D45 0.12327 0.00000 -0.00019 0.00002 -0.00016 0.12311 D46 -3.01229 0.00000 -0.00013 0.00003 -0.00010 -3.01239 D47 -1.91742 -0.00000 -0.00024 0.00001 -0.00023 -1.91765 D48 1.23020 0.00000 -0.00019 0.00002 -0.00017 1.23004 D49 2.25814 -0.00000 -0.00017 -0.00002 -0.00019 2.25795 D50 -0.87742 -0.00000 -0.00011 -0.00001 -0.00013 -0.87755 D51 -3.10788 -0.00000 0.00001 -0.00003 -0.00001 -3.10789 D52 -0.03003 -0.00000 -0.00001 -0.00004 -0.00005 -0.03008 D53 -0.02056 0.00000 -0.00006 0.00007 0.00001 -0.02055 D54 3.05729 0.00000 -0.00008 0.00005 -0.00003 3.05726 D55 0.05679 -0.00000 0.00005 -0.00004 0.00001 0.05680 D56 -3.13047 -0.00000 -0.00001 0.00006 0.00005 -3.13042 D57 -3.02979 -0.00000 0.00012 -0.00014 -0.00001 -3.02980 D58 0.06613 -0.00000 0.00006 -0.00004 0.00002 0.06616 D59 -3.13616 0.00000 -0.00001 0.00001 -0.00000 -3.13616 D60 -0.05510 -0.00000 0.00001 -0.00004 -0.00003 -0.05513 D61 0.06685 0.00000 0.00001 0.00003 0.00003 0.06688 D62 -3.13528 0.00000 0.00003 -0.00003 0.00000 -3.13527 D63 -3.11826 -0.00000 0.00006 -0.00007 -0.00001 -3.11827 D64 0.08765 -0.00000 0.00004 -0.00002 0.00003 0.08768 D65 0.08463 -0.00000 0.00003 -0.00002 0.00001 0.08464 D66 -2.99265 0.00000 0.00002 0.00004 0.00006 -2.99260 D67 -0.03862 0.00000 -0.00003 0.00005 0.00002 -0.03859 D68 3.03563 0.00000 -0.00001 -0.00001 -0.00002 3.03561 D69 3.05855 0.00000 -0.00008 0.00008 -0.00000 3.05855 D70 -0.03631 -0.00000 -0.00002 -0.00002 -0.00004 -0.03635 D71 0.06675 0.00000 0.00007 0.00006 0.00013 0.06688 D72 -3.12493 0.00000 0.00009 0.00003 0.00012 -3.12481 D73 -3.08078 0.00000 0.00002 0.00005 0.00007 -3.08071 D74 0.01072 0.00000 0.00004 0.00002 0.00006 0.01078 D75 0.00717 0.00000 -0.00002 0.00004 0.00002 0.00719 D76 3.13878 0.00000 -0.00001 0.00004 0.00003 3.13881 D77 -3.12651 -0.00000 -0.00005 -0.00002 -0.00007 -3.12658 D78 0.00511 -0.00000 -0.00004 -0.00002 -0.00006 0.00505 D79 -3.08280 -0.00000 -0.00031 -0.00014 -0.00045 -3.08326 D80 0.05856 -0.00000 -0.00029 -0.00015 -0.00044 0.05812 D81 0.06926 -0.00000 -0.00032 -0.00015 -0.00046 0.06880 D82 -3.07256 -0.00000 -0.00030 -0.00015 -0.00045 -3.07301 D83 -3.13923 -0.00000 0.00000 -0.00001 -0.00001 -3.13923 D84 0.00773 -0.00000 -0.00003 -0.00002 -0.00005 0.00768 D85 0.00260 -0.00000 -0.00002 -0.00000 -0.00002 0.00258 D86 -3.13364 -0.00000 -0.00005 -0.00001 -0.00006 -3.13369 D87 3.13945 0.00000 0.00000 0.00001 0.00001 3.13946 D88 -0.00125 0.00000 -0.00000 0.00001 0.00000 -0.00124 D89 -0.00236 0.00000 0.00002 -0.00000 0.00002 -0.00235 D90 3.14012 0.00000 0.00002 -0.00000 0.00002 3.14014 D91 -0.00097 0.00000 0.00001 0.00000 0.00001 -0.00096 D92 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D93 3.13537 0.00000 0.00003 0.00001 0.00005 3.13542 D94 -0.00433 0.00000 0.00003 0.00001 0.00003 -0.00430 D95 -0.00092 0.00000 0.00001 -0.00000 0.00000 -0.00092 D96 3.14152 0.00000 -0.00000 -0.00000 -0.00000 3.14152 D97 3.13879 0.00000 0.00002 0.00000 0.00002 3.13881 D98 -0.00196 0.00000 0.00001 0.00000 0.00001 -0.00195 D99 0.00115 -0.00000 -0.00001 0.00000 -0.00001 0.00114 D100 -3.14101 -0.00000 -0.00001 0.00000 -0.00000 -3.14101 D101 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D102 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D103 0.00051 0.00000 -0.00001 0.00000 -0.00001 0.00051 D104 3.14120 0.00000 -0.00000 0.00000 -0.00000 3.14120 D105 -3.14052 -0.00000 -0.00001 -0.00000 -0.00001 -3.14052 D106 0.00017 -0.00000 -0.00000 -0.00000 -0.00001 0.00017 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002273 0.000006 NO RMS Displacement 0.000392 0.000004 NO Predicted change in Energy=-3.356011D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176152 5.324441 7.730343 2 9 0 -0.345151 7.441141 1.384733 3 9 0 2.915839 10.183437 4.809258 4 8 0 2.685898 5.923065 5.015953 5 1 0 1.735220 5.738315 4.987994 6 7 0 5.237001 6.058400 1.638540 7 7 0 4.965719 8.136057 2.516613 8 7 0 4.761334 7.180912 3.468231 9 7 0 1.864978 7.709889 8.758810 10 7 0 -0.067386 9.173088 15.990969 11 6 0 5.246175 7.409862 1.445933 12 6 0 4.925000 5.954220 2.919515 13 6 0 4.394461 7.545688 4.821092 14 6 0 2.881229 7.326730 5.120903 15 6 0 1.987984 8.114206 4.088891 16 6 0 1.181398 7.417363 3.178982 17 6 0 0.431938 8.131080 2.250216 18 6 0 0.408204 9.531440 2.237987 19 6 0 1.238675 10.191342 3.119655 20 6 0 2.024291 9.510001 4.007130 21 6 0 2.527065 7.837071 6.468047 22 6 0 2.183500 7.112164 7.598569 23 6 0 1.745601 5.482893 9.371705 24 6 0 1.628083 6.826800 9.749322 25 6 0 1.266237 7.309729 11.096613 26 6 0 1.079245 6.425200 12.172393 27 6 0 0.736295 6.899807 13.431561 28 6 0 0.574098 8.280037 13.638627 29 6 0 0.761009 9.173412 12.569938 30 6 0 1.103483 8.688803 11.314916 31 6 0 0.220126 8.773530 14.936638 32 1 0 5.471313 7.870069 0.493775 33 1 0 4.805949 5.041855 3.484592 34 1 0 1.164665 6.335854 3.134933 35 1 0 -0.298731 10.041297 1.586234 36 1 0 2.528255 8.913224 6.597255 37 1 0 1.591811 4.604712 9.982174 38 1 0 1.204779 5.356615 12.037360 39 1 0 0.594773 6.210351 14.256232 40 1 0 0.636380 10.238614 12.729813 41 1 0 1.248527 9.372497 10.487204 42 1 0 4.647930 8.594612 4.955615 43 1 0 4.965646 6.936174 5.525732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148717 0.000000 3 F 5.717493 5.466408 0.000000 4 O 2.825969 4.967653 4.271576 0.000000 5 H 2.808236 4.495670 4.602708 0.968867 0.000000 6 N 6.856935 5.756458 5.697120 4.234780 4.856312 7 N 6.547507 5.474432 3.694589 4.042477 4.721548 8 N 5.319328 5.521311 3.770857 2.878378 3.680779 9 N 2.616283 7.702851 4.777208 4.227958 4.257112 10 N 9.385281 14.711184 11.616846 11.772604 11.666727 11 C 7.298481 5.591749 4.943191 4.637955 5.259949 12 C 5.576455 5.686913 5.049171 3.067508 3.807875 13 C 4.280020 5.855204 3.023936 2.364332 3.219630 14 C 3.363848 4.937771 2.873864 1.421071 1.963177 15 C 4.591119 3.634419 2.379404 2.479441 2.552868 16 C 5.107323 2.355896 3.649281 2.805514 2.529515 17 C 6.399320 1.352384 4.114685 4.195828 3.862551 18 C 7.140760 2.380112 3.650310 5.091695 4.869426 19 C 6.769345 3.616914 2.380693 4.889641 4.854555 20 C 5.603954 4.095291 1.375420 3.784384 3.907848 21 C 2.833698 5.852048 2.899683 2.407742 2.687443 22 C 1.792588 6.716700 4.212991 2.887259 2.983876 23 C 1.704274 8.485146 6.654360 4.477777 4.391159 24 C 2.575604 8.616114 6.109793 4.933608 4.885338 25 C 4.012616 9.845529 7.107054 6.396303 6.324912 26 C 4.706026 10.928616 8.468363 7.351741 7.246910 27 C 6.087598 12.107379 9.480335 8.693528 8.581418 28 C 6.797790 12.316927 9.330833 9.185070 9.090765 29 C 6.343413 11.372473 8.117364 8.445865 8.380624 30 C 5.031770 10.112553 6.916802 7.059056 7.009594 31 C 8.225141 13.628974 10.574429 10.612501 10.511116 32 H 8.349026 5.899919 5.523179 5.656807 6.220994 33 H 5.002208 6.058037 5.635878 2.759749 3.489218 34 H 4.812885 2.562109 4.546853 2.454136 2.028897 35 H 8.131657 2.608365 4.554288 6.134396 5.850178 36 H 3.779845 6.131385 2.227240 3.386210 3.646735 37 H 2.435201 9.258139 7.722324 5.253420 5.123227 38 H 4.415314 10.964761 8.858408 7.198245 7.079592 39 H 6.772948 12.964327 10.508001 9.478295 9.350063 40 H 7.177374 11.726043 8.242219 9.073484 9.021968 41 H 4.984730 9.440600 5.972992 6.625647 6.609498 42 H 4.950033 6.246003 2.354979 3.315174 4.079628 43 H 3.903750 6.753328 3.906375 2.546275 3.487073 6 7 8 9 10 6 N 0.000000 7 N 2.271842 0.000000 8 N 2.198650 1.363690 0.000000 9 N 8.049609 6.982925 6.054661 0.000000 10 N 15.615058 14.421021 13.568503 7.627523 0.000000 11 C 1.365148 1.323772 2.092170 8.062300 15.585280 12 C 1.322534 2.219099 1.353754 6.822278 14.357853 13 C 3.612553 2.446527 1.448409 4.683041 12.137655 14 C 4.391489 3.432555 2.507465 3.796570 11.413225 15 C 4.559239 3.367408 2.991275 4.689004 12.124572 16 C 4.546170 3.908496 3.599378 5.629150 12.991884 17 C 5.268660 4.541603 4.596744 6.677785 13.789250 18 C 5.978178 4.774481 5.097865 6.925416 13.765868 19 C 5.938141 4.298687 4.646861 6.192733 12.977418 20 C 5.276862 3.572304 3.634071 5.083724 12.169677 21 C 5.816490 4.652983 3.797551 2.387914 9.960029 22 C 6.779102 5.883483 4.869255 1.343463 8.930077 23 C 8.504289 8.025007 6.843166 2.312878 7.792247 24 C 8.910640 8.072549 7.028141 1.347991 6.880250 25 C 10.333825 9.380052 8.391931 2.446209 5.404201 26 C 11.330646 10.548260 9.481103 3.730998 4.842229 27 C 12.650678 11.770829 10.749321 4.874911 3.516288 28 C 13.064472 11.958522 11.053415 5.079769 2.596643 29 C 12.216107 10.946462 10.139710 4.229106 3.519900 30 C 10.846070 9.624579 8.787723 2.841095 4.844682 31 C 14.469982 13.311050 12.437177 6.480928 1.163582 32 H 2.155814 2.101963 3.134708 9.018987 16.508727 33 H 2.151065 3.246013 2.139585 6.601900 14.043715 34 H 4.347424 4.251007 3.709615 5.831502 13.222917 35 H 6.819862 5.675382 6.109662 7.846206 14.432730 36 H 6.330575 4.816312 4.216437 2.561303 9.749192 37 H 9.220458 8.921225 7.688572 3.348635 7.728429 38 H 11.175275 10.607289 9.455534 4.089333 5.640469 39 H 13.445428 12.674075 11.605309 5.838123 3.496510 40 H 12.714411 11.290410 10.589697 4.865467 3.502253 41 H 10.256219 8.881251 8.149162 2.476212 5.662404 42 H 4.216914 2.501997 2.055169 4.794982 12.014487 43 H 3.994294 3.239525 2.082055 4.545940 11.826089 11 12 13 14 15 11 C 0.000000 12 C 2.096065 0.000000 13 C 3.483613 2.535791 0.000000 14 C 4.370959 3.302558 1.558108 0.000000 15 C 4.254072 3.828712 2.578850 1.575771 0.000000 16 C 4.418815 4.027737 3.610647 2.582382 1.401465 17 C 4.933954 5.037289 4.759588 3.858348 2.408794 18 C 5.341761 5.801933 5.148387 4.391788 2.816044 19 C 5.157328 5.619808 4.455711 3.861215 2.411509 20 C 4.620698 4.715994 3.184143 2.596441 1.398660 21 C 5.726927 4.678386 2.506897 1.483468 2.455157 22 C 6.879210 5.545286 3.576404 2.582962 3.655155 23 C 8.876096 7.208432 5.655057 4.770609 5.906834 24 C 9.076167 7.633958 5.697113 4.821055 5.816135 25 C 10.439614 9.060291 7.015955 6.190121 7.090576 26 C 11.549450 10.031321 8.141730 7.333717 8.307921 27 C 12.816179 11.355285 9.377607 8.593605 9.504051 28 C 13.086149 11.799963 9.637602 8.875994 9.655260 29 C 12.123131 10.992392 8.711835 7.962015 8.634556 30 C 10.779350 9.621054 7.369328 6.586457 7.302598 31 C 14.460978 13.209678 11.011673 10.272456 11.010616 32 H 1.081242 3.138973 4.471074 5.330484 5.011790 33 H 3.155532 1.079767 2.867879 3.406275 4.212533 34 H 4.545870 3.785785 3.839064 2.805799 2.179547 35 H 6.139227 6.765293 6.222413 5.474934 3.899491 36 H 6.015256 5.293946 2.916785 2.195716 2.687418 37 H 9.700033 7.925432 6.568177 5.718735 6.870538 38 H 11.520721 9.865712 8.187835 7.384390 8.449609 39 H 13.681305 12.138271 10.258783 9.483060 10.437458 40 H 12.513113 11.532139 9.160944 8.450676 9.000305 41 H 10.078577 9.081354 6.733421 5.970601 6.562661 42 H 3.752252 3.345764 1.087468 2.180843 2.838541 43 H 4.116775 2.785364 1.092830 2.158984 3.509807 16 17 18 19 20 16 C 0.000000 17 C 1.390571 0.000000 18 C 2.439799 1.400614 0.000000 19 C 2.775205 2.377274 1.379309 0.000000 20 C 2.403213 2.742948 2.396261 1.367125 0.000000 21 C 3.578396 4.718697 5.025322 4.291185 3.017878 22 C 4.542037 5.719357 6.143323 5.516766 4.321274 23 C 6.512320 7.710656 8.310794 7.843125 6.713713 24 C 6.611933 7.705096 8.076097 7.444748 6.350537 25 C 7.918816 8.923531 9.173193 8.481527 7.461676 26 C 9.048550 10.088539 10.430314 9.806187 8.779557 27 C 10.275278 11.253050 11.503444 10.836143 9.863668 28 C 10.512715 11.390273 11.470315 10.711840 9.817414 29 C 9.562974 10.377447 10.344171 9.516942 8.662035 30 C 8.235050 9.106636 9.142433 8.332959 7.411207 31 C 11.874582 12.704445 12.722639 11.945239 11.101872 32 H 5.081206 5.343081 5.606915 5.495341 5.187967 33 H 4.344399 5.495358 6.407070 6.275017 5.289139 34 H 1.082535 2.131302 3.404190 3.856229 3.402190 35 H 3.407734 2.150274 1.088344 2.176582 3.396975 36 H 3.966890 4.889074 4.886720 3.923048 2.705341 37 H 7.373117 8.576931 9.254513 8.856032 7.742742 38 H 9.094948 10.202114 10.681358 10.144023 9.077820 39 H 11.158246 12.159775 12.470070 11.844250 10.861644 40 H 9.973709 10.691373 10.518107 9.629129 8.862414 41 H 7.565525 8.369941 8.293431 7.412920 6.527793 42 H 4.069298 5.030769 5.122346 4.188474 2.936161 43 H 4.478763 5.719381 6.189907 5.502330 4.193126 21 22 23 24 25 21 C 0.000000 22 C 1.386221 0.000000 23 C 3.818910 2.447508 0.000000 24 C 3.549026 2.239567 1.400889 0.000000 25 C 4.826116 3.621700 2.557817 1.476261 0.000000 26 C 6.052200 4.755120 3.029162 2.516700 1.405226 27 C 7.250921 6.013592 4.416874 3.789393 2.429168 28 C 7.444966 6.358963 5.234793 4.283629 2.807560 29 C 6.491366 5.566573 4.981772 3.770183 2.428839 30 C 5.122907 4.178930 3.803451 2.488643 1.405699 31 C 8.827002 7.775747 6.642579 5.716673 4.240620 32 H 6.660451 7.865255 9.919536 10.075911 11.420018 33 H 4.680549 5.299832 6.649687 7.247875 8.695727 34 H 3.901209 4.643784 6.321579 6.648754 8.021664 35 H 6.056057 7.133685 9.250508 8.982294 10.017878 36 H 1.083883 2.089331 4.480770 3.885744 4.940456 37 H 4.865381 3.509841 1.080520 2.234549 2.943652 38 H 6.238458 4.872650 2.722894 2.752407 2.168741 39 H 8.187539 6.903753 5.070720 4.664759 3.412139 40 H 6.967913 6.204671 5.926563 4.637594 3.412101 41 H 4.488410 3.785168 4.076818 2.677519 2.150978 42 H 2.712819 3.905928 6.132550 5.935004 7.127316 43 H 2.765185 3.473897 5.222281 5.384236 6.697752 26 27 28 29 30 26 C 0.000000 27 C 1.388658 0.000000 28 C 2.417734 1.405069 0.000000 29 C 2.794993 2.431519 1.405401 0.000000 30 C 2.420692 2.795625 2.418051 1.388242 0.000000 31 C 3.727438 2.458155 1.433061 2.460433 3.728857 32 H 12.560574 13.811159 14.033457 13.027639 11.698092 33 H 9.554048 10.906706 11.467293 10.769160 9.398002 34 H 9.038305 10.320954 10.698421 9.860730 8.511888 35 H 11.271279 12.298455 12.211635 11.068786 9.921829 36 H 6.274715 7.346612 7.334887 6.234083 4.933220 37 H 2.893779 4.230560 5.283314 5.315992 4.323709 38 H 1.084374 2.131834 3.392375 3.879241 3.411108 39 H 2.150177 1.084187 2.159969 3.413350 3.879800 40 H 3.879301 3.413219 2.160057 1.084319 2.149892 41 H 3.399276 3.878893 3.402909 2.148275 1.083320 42 H 8.338090 9.487619 9.596341 8.568610 7.280981 43 H 7.716430 8.966095 9.322592 8.503237 7.176535 31 32 33 34 35 31 C 0.000000 32 H 15.394398 0.000000 33 H 12.888154 4.169711 0.000000 34 H 12.087790 5.279844 3.880160 0.000000 35 H 13.420497 6.261078 7.392965 4.274377 0.000000 36 H 8.654033 6.855817 5.464801 4.526576 5.862996 37 H 6.618707 10.758383 7.262254 7.075593 10.179509 38 H 4.588100 12.560857 9.285329 8.956212 11.551312 39 H 2.678284 14.694915 11.624440 11.136598 13.266625 40 H 2.681383 13.368141 11.395864 10.371709 11.184486 41 H 4.605848 10.952527 8.969185 7.955132 9.059170 42 H 10.920545 4.594664 3.848501 4.533212 6.157522 43 H 10.698644 5.142806 2.789301 4.530316 7.271526 36 37 38 39 40 36 H 0.000000 37 H 5.558586 0.000000 38 H 6.632933 2.222373 0.000000 39 H 8.348880 4.673300 2.454458 0.000000 40 H 6.553176 6.340601 4.963515 4.307968 0.000000 41 H 4.120721 4.806732 4.304905 4.963077 2.480761 42 H 2.699911 7.108127 8.514167 10.421817 8.901316 43 H 3.316288 6.056265 7.683776 9.790453 9.030362 41 42 43 41 H 0.000000 42 H 6.539077 0.000000 43 H 6.660995 1.782245 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101368 0.0577640 0.0546141 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1902346948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000437 -0.000249 0.000153 Rot= 1.000000 0.000004 -0.000002 -0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1801 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3251. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2187 1853. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871335 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001143 -0.000002997 -0.000005260 2 9 -0.000000128 0.000001370 0.000001920 3 9 0.000003937 0.000005252 0.000004414 4 8 -0.000005712 -0.000000486 -0.000001457 5 1 0.000005853 0.000001238 0.000002060 6 7 0.000000257 0.000002570 0.000005132 7 7 0.000004671 -0.000000154 0.000001038 8 7 -0.000006038 0.000002850 0.000004255 9 7 -0.000001945 -0.000001609 0.000000958 10 7 -0.000001348 -0.000000376 0.000001779 11 6 -0.000004091 -0.000001222 -0.000005388 12 6 0.000002220 -0.000004010 -0.000004694 13 6 0.000004126 -0.000001533 -0.000003242 14 6 0.000003005 -0.000001226 -0.000002064 15 6 -0.000001283 0.000004098 -0.000002514 16 6 -0.000001146 -0.000001478 0.000001516 17 6 -0.000001678 -0.000003821 -0.000002088 18 6 -0.000002720 0.000003571 -0.000000782 19 6 0.000003820 -0.000000538 0.000002275 20 6 -0.000008806 -0.000004286 -0.000005423 21 6 -0.000002877 0.000004566 0.000005717 22 6 0.000001869 0.000001709 -0.000001940 23 6 0.000002118 -0.000000303 0.000007300 24 6 -0.000000103 -0.000000584 -0.000005909 25 6 0.000000175 -0.000002764 0.000001028 26 6 -0.000000373 -0.000000799 0.000002190 27 6 0.000001038 -0.000004200 -0.000000428 28 6 -0.000002078 0.000002046 0.000003983 29 6 0.000000891 -0.000000609 -0.000002445 30 6 0.000001148 0.000003783 0.000002470 31 6 0.000005595 -0.000001577 -0.000003609 32 1 -0.000001043 0.000000917 0.000000827 33 1 0.000000137 0.000001464 -0.000001777 34 1 0.000001171 0.000001398 0.000000904 35 1 0.000000515 -0.000000235 0.000000702 36 1 0.000000160 -0.000001981 -0.000001050 37 1 0.000001156 0.000001798 -0.000000685 38 1 -0.000000189 0.000001592 0.000000478 39 1 0.000000830 0.000000349 -0.000000742 40 1 0.000000695 -0.000001173 0.000000104 41 1 0.000000195 -0.000001279 0.000000816 42 1 -0.000001436 -0.000002398 0.000000099 43 1 -0.000001443 0.000001065 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008806 RMS 0.000002793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007757 RMS 0.000001483 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= -3.61D-09 DEPred=-3.36D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.11D-03 DXMaxT set to 9.26D-02 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00166 0.00253 0.00726 0.00926 0.01081 Eigenvalues --- 0.01271 0.01460 0.01498 0.01628 0.01732 Eigenvalues --- 0.01753 0.01774 0.01944 0.02012 0.02018 Eigenvalues --- 0.02061 0.02084 0.02091 0.02094 0.02127 Eigenvalues --- 0.02130 0.02149 0.02159 0.02165 0.02204 Eigenvalues --- 0.02235 0.02247 0.02275 0.02331 0.02401 Eigenvalues --- 0.02447 0.02451 0.02981 0.03526 0.04424 Eigenvalues --- 0.05291 0.05509 0.06379 0.06905 0.07726 Eigenvalues --- 0.08009 0.08075 0.09531 0.12786 0.13600 Eigenvalues --- 0.15708 0.15867 0.15972 0.15989 0.16000 Eigenvalues --- 0.16002 0.16003 0.16008 0.16084 0.16165 Eigenvalues --- 0.16506 0.17659 0.20312 0.21652 0.22036 Eigenvalues --- 0.22623 0.22958 0.23359 0.23606 0.23858 Eigenvalues --- 0.23925 0.24044 0.24462 0.24916 0.24960 Eigenvalues --- 0.25019 0.25055 0.25299 0.25781 0.26074 Eigenvalues --- 0.26328 0.27315 0.31174 0.33143 0.33886 Eigenvalues --- 0.34416 0.34669 0.35003 0.35078 0.35293 Eigenvalues --- 0.35370 0.35394 0.35504 0.35571 0.35735 Eigenvalues --- 0.35900 0.36043 0.36393 0.38037 0.38698 Eigenvalues --- 0.39042 0.39661 0.40884 0.41206 0.41891 Eigenvalues --- 0.42968 0.43671 0.44051 0.44792 0.45140 Eigenvalues --- 0.45751 0.45954 0.46082 0.46935 0.48067 Eigenvalues --- 0.48679 0.49773 0.50614 0.50738 0.51703 Eigenvalues --- 0.52373 0.53140 0.54515 0.54931 0.58544 Eigenvalues --- 0.61834 0.64769 1.25885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.42424199D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.80842 -0.80842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035278 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38750 0.00000 -0.00002 0.00001 -0.00001 3.38749 R2 3.22061 0.00000 0.00000 0.00001 0.00001 3.22062 R3 2.55564 -0.00000 0.00000 -0.00000 0.00000 2.55564 R4 2.59917 0.00001 -0.00003 0.00001 -0.00002 2.59915 R5 1.83089 -0.00001 0.00002 -0.00001 0.00000 1.83090 R6 2.68544 -0.00000 -0.00003 0.00000 -0.00003 2.68541 R7 2.57976 -0.00000 -0.00001 0.00000 -0.00001 2.57975 R8 2.49923 -0.00000 0.00001 -0.00000 0.00000 2.49923 R9 2.57700 0.00000 -0.00000 0.00000 -0.00000 2.57700 R10 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R11 2.55822 0.00000 -0.00001 0.00000 -0.00000 2.55822 R12 2.73710 -0.00000 0.00001 -0.00000 0.00000 2.73710 R13 2.53878 0.00000 -0.00001 0.00000 -0.00000 2.53877 R14 2.54733 -0.00000 0.00001 -0.00000 0.00001 2.54734 R15 2.19885 0.00000 -0.00000 0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 0.00000 -0.00000 0.00000 -0.00000 2.94439 R19 2.05502 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 0.00000 2.06515 R21 2.97778 0.00000 0.00005 -0.00000 0.00005 2.97782 R22 2.80335 0.00000 -0.00002 0.00001 -0.00001 2.80334 R23 2.64838 -0.00000 0.00000 -0.00000 0.00000 2.64839 R24 2.64308 -0.00000 -0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 -0.00000 0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64678 0.00000 -0.00000 0.00000 0.00000 2.64678 R28 2.60652 0.00000 -0.00001 0.00001 -0.00001 2.60651 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58349 -0.00000 0.00001 -0.00000 0.00001 2.58350 R31 2.61958 -0.00000 0.00001 -0.00000 0.00001 2.61959 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64730 -0.00000 -0.00000 -0.00000 -0.00001 2.64729 R34 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 R35 2.78973 0.00000 -0.00000 0.00001 0.00000 2.78973 R36 2.65549 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 -0.00000 0.00000 0.00000 2.65639 R38 2.62418 -0.00000 -0.00000 0.00000 -0.00000 2.62418 R39 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R40 2.65520 0.00000 -0.00000 0.00000 0.00000 2.65520 R41 2.04882 -0.00000 0.00000 -0.00000 0.00000 2.04882 R42 2.65582 0.00000 -0.00000 0.00000 -0.00000 2.65582 R43 2.70809 -0.00000 0.00001 -0.00001 0.00000 2.70809 R44 2.62340 -0.00000 0.00000 -0.00000 0.00000 2.62340 R45 2.04907 -0.00000 0.00000 -0.00000 0.00000 2.04907 R46 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.54991 -0.00000 0.00000 -0.00000 0.00000 1.54991 A2 1.90218 -0.00000 0.00001 -0.00000 0.00001 1.90219 A3 1.78874 0.00000 -0.00001 0.00001 0.00000 1.78874 A4 1.78434 0.00000 -0.00000 0.00001 0.00000 1.78435 A5 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A6 2.10989 -0.00000 0.00001 -0.00001 0.00001 2.10990 A7 2.26194 0.00000 -0.00002 0.00001 -0.00001 2.26194 A8 1.96578 0.00000 -0.00000 0.00000 0.00000 1.96578 A9 2.01257 -0.00000 0.00000 -0.00001 -0.00000 2.01257 A10 2.14958 0.00000 -0.00001 0.00001 0.00000 2.14958 A11 2.12101 -0.00000 0.00000 -0.00000 0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 -0.00001 0.00000 -0.00001 2.21361 A14 2.14148 0.00000 0.00001 0.00000 0.00001 2.14149 A15 1.97179 0.00000 -0.00000 0.00001 0.00000 1.97180 A16 1.87488 -0.00000 0.00001 -0.00001 0.00000 1.87489 A17 1.90646 0.00000 -0.00002 0.00001 -0.00001 1.90646 A18 1.91571 -0.00000 0.00001 -0.00001 -0.00000 1.91570 A19 1.88091 -0.00000 -0.00000 0.00000 0.00000 1.88091 A20 1.91387 0.00000 0.00000 -0.00000 0.00000 1.91387 A21 1.83184 -0.00000 0.00002 -0.00001 0.00001 1.83185 A22 1.94694 0.00000 -0.00001 0.00000 -0.00001 1.94693 A23 1.95417 -0.00000 0.00003 -0.00001 0.00001 1.95419 A24 1.93295 0.00000 -0.00001 0.00001 -0.00000 1.93295 A25 1.93720 0.00000 0.00002 0.00001 0.00003 1.93722 A26 1.86240 -0.00000 -0.00004 0.00000 -0.00004 1.86236 A27 2.09784 -0.00001 -0.00002 -0.00001 -0.00002 2.09781 A28 2.12033 0.00000 -0.00000 0.00001 0.00001 2.12033 A29 2.06371 0.00000 0.00002 -0.00000 0.00002 2.06372 A30 2.08131 0.00000 -0.00001 0.00000 -0.00001 2.08130 A31 2.13184 -0.00000 0.00002 -0.00001 0.00001 2.13185 A32 2.06833 0.00000 -0.00001 0.00000 -0.00000 2.06833 A33 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 A34 2.08834 0.00000 -0.00000 0.00000 -0.00000 2.08834 A35 2.12719 -0.00000 0.00000 -0.00000 -0.00000 2.12719 A36 2.05168 -0.00000 -0.00000 0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 -0.00000 0.00000 2.07673 A38 2.15286 0.00000 -0.00001 0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00001 -0.00000 0.00001 2.12059 A40 2.06162 0.00000 0.00002 -0.00000 0.00002 2.06164 A41 2.10256 -0.00000 0.00001 -0.00000 0.00000 2.10256 A42 2.11810 0.00000 -0.00002 0.00000 -0.00002 2.11808 A43 2.23937 -0.00000 0.00001 -0.00001 0.00000 2.23937 A44 2.03707 0.00000 0.00000 -0.00000 0.00000 2.03707 A45 2.00673 0.00000 -0.00001 0.00001 -0.00000 2.00673 A46 1.95978 -0.00000 0.00000 -0.00000 0.00000 1.95978 A47 2.19258 -0.00000 -0.00000 0.00000 0.00000 2.19258 A48 2.12989 0.00000 -0.00000 0.00000 -0.00000 2.12989 A49 1.94979 -0.00000 -0.00000 0.00000 -0.00000 1.94979 A50 2.09962 0.00000 -0.00001 0.00000 -0.00001 2.09961 A51 2.23375 -0.00000 0.00001 -0.00000 0.00001 2.23376 A52 1.99946 0.00000 -0.00000 0.00000 -0.00000 1.99946 A53 2.09368 0.00000 -0.00001 0.00000 -0.00001 2.09367 A54 2.19001 -0.00000 0.00001 -0.00000 0.00001 2.19002 A55 2.12396 0.00000 -0.00000 0.00001 0.00001 2.12396 A56 2.08408 -0.00000 0.00000 -0.00000 0.00000 2.08408 A57 2.07515 -0.00000 -0.00000 -0.00000 -0.00001 2.07514 A58 2.10819 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10546 -0.00000 0.00000 0.00000 0.00000 2.10546 A60 2.06952 -0.00000 -0.00000 -0.00000 -0.00000 2.06951 A61 2.09194 -0.00000 0.00000 -0.00000 0.00000 2.09194 A62 2.09972 0.00000 -0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09096 -0.00000 -0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 0.00000 2.09471 A66 2.09752 0.00000 -0.00000 0.00000 0.00000 2.09752 A67 2.09249 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A70 2.10764 0.00000 -0.00000 0.00000 0.00000 2.10764 A71 2.07716 -0.00000 0.00000 -0.00000 -0.00000 2.07716 A72 2.09838 0.00000 -0.00000 0.00000 -0.00000 2.09838 A73 3.14056 -0.00000 0.00001 -0.00001 -0.00000 3.14055 A74 3.14149 -0.00000 0.00003 -0.00005 -0.00003 3.14147 D1 -0.00532 -0.00000 0.00004 -0.00008 -0.00005 -0.00536 D2 3.09037 -0.00000 0.00003 -0.00007 -0.00004 3.09033 D3 -0.00097 0.00000 -0.00003 0.00009 0.00006 -0.00091 D4 3.13348 0.00000 0.00004 0.00003 0.00007 3.13355 D5 -2.91517 -0.00000 0.00008 -0.00004 0.00004 -2.91513 D6 -0.82103 -0.00000 0.00008 -0.00004 0.00004 -0.82099 D7 1.26483 -0.00000 0.00004 -0.00004 -0.00001 1.26482 D8 0.00268 0.00000 -0.00004 0.00011 0.00008 0.00276 D9 3.13726 -0.00000 0.00001 -0.00002 -0.00002 3.13725 D10 -0.00451 -0.00000 -0.00000 -0.00002 -0.00002 -0.00454 D11 3.13497 -0.00000 0.00001 -0.00004 -0.00002 3.13495 D12 -0.00307 0.00000 -0.00005 0.00013 0.00008 -0.00299 D13 -3.11971 0.00000 -0.00001 0.00008 0.00007 -3.11963 D14 0.00022 -0.00000 0.00005 -0.00015 -0.00010 0.00012 D15 -3.13449 -0.00000 0.00001 -0.00002 -0.00001 -3.13449 D16 0.00504 -0.00000 0.00004 -0.00007 -0.00004 0.00500 D17 -3.13455 -0.00000 0.00002 -0.00006 -0.00004 -3.13459 D18 3.11884 -0.00000 -0.00002 -0.00001 -0.00003 3.11881 D19 -0.02075 -0.00000 -0.00003 0.00000 -0.00003 -0.02078 D20 1.79788 0.00000 -0.00007 0.00001 -0.00006 1.79782 D21 -0.31737 0.00000 -0.00009 0.00003 -0.00006 -0.31743 D22 -2.39211 0.00000 -0.00009 0.00003 -0.00006 -2.39217 D23 -1.31318 -0.00000 -0.00002 -0.00005 -0.00007 -1.31325 D24 2.85475 -0.00000 -0.00003 -0.00004 -0.00007 2.85468 D25 0.78001 -0.00000 -0.00003 -0.00004 -0.00007 0.77994 D26 0.01039 0.00000 -0.00004 0.00005 0.00002 0.01041 D27 -3.08719 0.00000 -0.00003 0.00004 0.00001 -3.08718 D28 -0.01142 0.00000 0.00001 0.00002 0.00003 -0.01139 D29 3.13954 -0.00000 0.00000 -0.00002 -0.00001 3.13953 D30 1.12482 0.00000 -0.00009 0.00015 0.00007 1.12489 D31 -0.97860 0.00000 -0.00008 0.00015 0.00007 -0.97853 D32 -3.04398 -0.00000 -0.00003 0.00014 0.00011 -3.04388 D33 -3.06640 0.00000 -0.00007 0.00014 0.00007 -3.06633 D34 1.11336 0.00000 -0.00007 0.00014 0.00007 1.11344 D35 -0.95202 -0.00000 -0.00002 0.00012 0.00011 -0.95191 D36 -0.98297 0.00000 -0.00006 0.00013 0.00007 -0.98290 D37 -3.08640 -0.00000 -0.00006 0.00013 0.00007 -3.08632 D38 1.13141 -0.00000 -0.00001 0.00011 0.00011 1.13152 D39 -0.04794 -0.00000 0.00003 -0.00001 0.00003 -0.04791 D40 -3.13348 -0.00000 0.00001 -0.00000 0.00001 -3.13347 D41 1.98556 -0.00000 0.00005 -0.00001 0.00003 1.98560 D42 -1.09998 -0.00000 0.00003 -0.00001 0.00002 -1.09996 D43 -2.18732 0.00000 0.00003 0.00001 0.00004 -2.18728 D44 1.01032 0.00000 0.00001 0.00001 0.00002 1.01035 D45 0.12311 -0.00000 -0.00013 -0.00001 -0.00014 0.12297 D46 -3.01239 -0.00000 -0.00008 -0.00001 -0.00009 -3.01248 D47 -1.91765 0.00000 -0.00018 0.00001 -0.00018 -1.91783 D48 1.23004 0.00000 -0.00013 0.00001 -0.00013 1.22991 D49 2.25795 -0.00000 -0.00015 -0.00001 -0.00016 2.25778 D50 -0.87755 -0.00000 -0.00010 -0.00001 -0.00011 -0.87767 D51 -3.10789 0.00000 -0.00001 0.00001 -0.00000 -3.10789 D52 -0.03008 -0.00000 -0.00004 0.00000 -0.00004 -0.03011 D53 -0.02055 0.00000 0.00001 0.00001 0.00002 -0.02054 D54 3.05726 0.00000 -0.00002 0.00000 -0.00002 3.05724 D55 0.05680 -0.00000 0.00001 0.00000 0.00001 0.05680 D56 -3.13042 -0.00000 0.00004 -0.00003 0.00001 -3.13042 D57 -3.02980 -0.00000 -0.00001 0.00000 -0.00001 -3.02981 D58 0.06616 -0.00000 0.00002 -0.00003 -0.00001 0.06615 D59 -3.13616 0.00000 -0.00000 -0.00000 -0.00000 -3.13616 D60 -0.05513 0.00000 -0.00002 0.00001 -0.00001 -0.05514 D61 0.06688 0.00000 0.00003 0.00000 0.00003 0.06691 D62 -3.13527 0.00000 0.00000 0.00002 0.00002 -3.13525 D63 -3.11827 -0.00000 -0.00001 0.00000 -0.00001 -3.11828 D64 0.08768 -0.00000 0.00002 -0.00001 0.00001 0.08769 D65 0.08464 -0.00000 0.00001 -0.00001 0.00000 0.08464 D66 -2.99260 -0.00000 0.00005 -0.00002 0.00002 -2.99258 D67 -0.03859 -0.00000 0.00002 -0.00001 0.00000 -0.03859 D68 3.03561 -0.00000 -0.00002 -0.00000 -0.00002 3.03559 D69 3.05855 0.00000 -0.00000 -0.00000 -0.00000 3.05855 D70 -0.03635 0.00000 -0.00003 0.00003 -0.00000 -0.03635 D71 0.06688 -0.00000 0.00011 -0.00002 0.00009 0.06697 D72 -3.12481 0.00000 0.00010 -0.00001 0.00009 -3.12472 D73 -3.08071 -0.00000 0.00006 -0.00002 0.00004 -3.08068 D74 0.01078 0.00000 0.00005 -0.00001 0.00004 0.01082 D75 0.00719 -0.00000 0.00002 -0.00008 -0.00006 0.00712 D76 3.13881 -0.00000 0.00003 -0.00005 -0.00002 3.13879 D77 -3.12658 -0.00000 -0.00006 -0.00002 -0.00008 -3.12665 D78 0.00505 0.00000 -0.00005 0.00001 -0.00003 0.00502 D79 -3.08326 -0.00000 -0.00037 -0.00007 -0.00043 -3.08369 D80 0.05812 -0.00000 -0.00036 -0.00007 -0.00043 0.05769 D81 0.06880 -0.00000 -0.00038 -0.00010 -0.00048 0.06832 D82 -3.07301 -0.00000 -0.00037 -0.00011 -0.00047 -3.07348 D83 -3.13923 -0.00000 -0.00001 -0.00000 -0.00001 -3.13924 D84 0.00768 -0.00000 -0.00004 -0.00001 -0.00005 0.00763 D85 0.00258 -0.00000 -0.00002 0.00000 -0.00002 0.00256 D86 -3.13369 -0.00000 -0.00005 -0.00001 -0.00005 -3.13375 D87 3.13946 0.00000 0.00000 0.00000 0.00001 3.13947 D88 -0.00124 0.00000 0.00000 0.00001 0.00001 -0.00124 D89 -0.00235 0.00000 0.00001 0.00000 0.00001 -0.00233 D90 3.14014 0.00000 0.00001 0.00000 0.00001 3.14015 D91 -0.00096 -0.00000 0.00001 -0.00000 0.00001 -0.00096 D92 -3.14068 -0.00000 -0.00000 -0.00000 -0.00001 -3.14068 D93 3.13542 0.00000 0.00004 0.00000 0.00004 3.13546 D94 -0.00430 0.00000 0.00003 0.00000 0.00003 -0.00427 D95 -0.00092 0.00000 0.00000 0.00000 0.00001 -0.00091 D96 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 D97 3.13881 0.00000 0.00001 0.00000 0.00002 3.13882 D98 -0.00195 0.00000 0.00001 0.00000 0.00001 -0.00193 D99 0.00114 -0.00000 -0.00000 -0.00000 -0.00001 0.00113 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D102 -0.00026 -0.00000 0.00000 -0.00000 0.00000 -0.00026 D103 0.00051 0.00000 -0.00000 0.00000 -0.00000 0.00050 D104 3.14120 0.00000 -0.00000 0.00000 -0.00000 3.14120 D105 -3.14052 -0.00000 -0.00001 -0.00000 -0.00001 -3.14053 D106 0.00017 -0.00000 -0.00000 -0.00000 -0.00001 0.00016 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002055 0.000006 NO RMS Displacement 0.000353 0.000004 NO Predicted change in Energy=-2.204141D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176241 5.324395 7.730381 2 9 0 -0.345312 7.440883 1.385061 3 9 0 2.915858 10.183402 4.809239 4 8 0 2.686141 5.923004 5.016000 5 1 0 1.735469 5.738211 4.988076 6 7 0 5.236966 6.058677 1.638295 7 7 0 4.965598 8.136257 2.516515 8 7 0 4.761396 7.181042 3.468100 9 7 0 1.865056 7.709849 8.758813 10 7 0 -0.067562 9.173230 15.990864 11 6 0 5.245932 7.410145 1.445744 12 6 0 4.925135 5.954396 2.919305 13 6 0 4.394617 7.545701 4.821020 14 6 0 2.881420 7.326662 5.120943 15 6 0 1.988042 8.114111 4.088986 16 6 0 1.181402 7.417207 3.179172 17 6 0 0.431828 8.130871 2.250459 18 6 0 0.408026 9.531231 2.238209 19 6 0 1.238542 10.191185 3.119791 20 6 0 2.024279 9.509906 4.007211 21 6 0 2.527286 7.837007 6.468088 22 6 0 2.183638 7.112110 7.598598 23 6 0 1.745663 5.482863 9.371741 24 6 0 1.628099 6.826772 9.749326 25 6 0 1.266196 7.309734 11.096592 26 6 0 1.078634 6.425193 12.172265 27 6 0 0.735654 6.899835 13.431410 28 6 0 0.573995 8.280115 13.638566 29 6 0 0.761463 9.173500 12.569984 30 6 0 1.103965 8.688856 11.314983 31 6 0 0.219995 8.773646 14.936556 32 1 0 5.470904 7.870426 0.493582 33 1 0 4.806260 5.041984 3.484343 34 1 0 1.164731 6.335697 3.135127 35 1 0 -0.299003 10.041046 1.586526 36 1 0 2.528525 8.913158 6.597305 37 1 0 1.591904 4.604686 9.982220 38 1 0 1.203708 5.356564 12.037159 39 1 0 0.593685 6.210366 14.255995 40 1 0 0.637246 10.238740 12.729926 41 1 0 1.249434 9.372561 10.487355 42 1 0 4.648053 8.594624 4.955603 43 1 0 4.965888 6.936154 5.525564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148486 0.000000 3 F 5.717522 5.466410 0.000000 4 O 2.825986 4.967634 4.271594 0.000000 5 H 2.808161 4.495604 4.602719 0.968868 0.000000 6 N 6.857166 5.756427 5.696999 4.234856 4.856358 7 N 6.547632 5.474441 3.694432 4.042504 4.721543 8 N 5.319512 5.521326 3.770787 2.878426 3.680804 9 N 2.616276 7.702616 4.777215 4.227960 4.257066 10 N 9.385295 14.710801 11.616797 11.772616 11.666689 11 C 7.298631 5.591658 4.943005 4.637978 5.259926 12 C 5.576717 5.686930 5.049113 3.067606 3.807955 13 C 4.280161 5.855231 3.023960 2.364329 3.219626 14 C 3.363855 4.937780 2.873901 1.421057 1.963170 15 C 4.591045 3.634418 2.379405 2.479445 2.552853 16 C 5.107159 2.355898 3.649286 2.805498 2.529456 17 C 6.399128 1.352385 4.114686 4.195810 3.862492 18 C 7.140589 2.380113 3.650307 5.091683 4.869381 19 C 6.769229 3.616911 2.380689 4.889634 4.854524 20 C 5.603891 4.095301 1.375412 3.784387 3.907837 21 C 2.833696 5.852000 2.899713 2.407738 2.687444 22 C 1.792581 6.716526 4.213016 2.887265 2.983837 23 C 1.704280 8.484873 6.654385 4.477801 4.391108 24 C 2.575604 8.615824 6.109807 4.933622 4.885284 25 C 4.012621 9.845202 7.107050 6.396316 6.324861 26 C 4.706042 10.928084 8.468393 7.351762 7.246789 27 C 6.087613 12.106848 9.480345 8.693545 8.581311 28 C 6.797802 12.316567 9.330801 9.185085 9.090725 29 C 6.343419 11.372310 8.117295 8.445874 8.380647 30 C 5.031773 10.112428 6.916742 7.059066 7.009626 31 C 8.225155 13.628604 10.574385 10.612514 10.511079 32 H 8.349152 5.899798 5.522954 5.656821 6.220956 33 H 5.002559 6.058086 5.635881 2.759905 3.489370 34 H 4.812718 2.562108 4.546859 2.454116 2.028830 35 H 8.131457 2.608368 4.554281 6.134383 5.850129 36 H 3.779840 6.131397 2.227269 3.386207 3.646759 37 H 2.435202 9.257860 7.722348 5.253443 5.123180 38 H 4.415335 10.964080 8.858478 7.198273 7.079407 39 H 6.772965 12.963674 10.508030 9.478315 9.349916 40 H 7.177377 11.726014 8.242112 9.073489 9.022034 41 H 4.984729 9.440676 5.972892 6.625655 6.609599 42 H 4.950116 6.246086 2.355024 3.315162 4.079620 43 H 3.903988 6.753322 3.906451 2.546247 3.487057 6 7 8 9 10 6 N 0.000000 7 N 2.271838 0.000000 8 N 2.198649 1.363690 0.000000 9 N 8.049716 6.982941 6.054755 0.000000 10 N 15.615208 14.421030 13.568613 7.627520 0.000000 11 C 1.365145 1.323773 2.092173 8.062327 15.585320 12 C 1.322536 2.219097 1.353752 6.822430 14.358049 13 C 3.612552 2.446532 1.448411 4.683144 12.137764 14 C 4.391495 3.432534 2.507470 3.796568 11.413216 15 C 4.559189 3.367342 2.991256 4.688906 12.124436 16 C 4.546153 3.908489 3.599390 5.628980 12.991651 17 C 5.268594 4.541573 4.596737 6.677580 13.788932 18 C 5.978060 4.774398 5.097829 6.925218 13.765532 19 C 5.938001 4.298560 4.646804 6.192585 12.977159 20 C 5.276751 3.572176 3.634014 5.083628 12.169515 21 C 5.816504 4.652939 3.797560 2.387915 9.960020 22 C 6.779215 5.883515 4.869353 1.343460 8.930075 23 C 8.504525 8.025123 6.843349 2.312877 7.792264 24 C 8.910821 8.072621 7.028290 1.347995 6.880256 25 C 10.333999 9.380108 8.392072 2.446208 5.404205 26 C 11.330957 10.548447 9.481378 3.731013 4.842228 27 C 12.650966 11.770986 10.749568 4.874919 3.516289 28 C 13.064632 11.958549 11.053536 5.079767 2.596643 29 C 12.216141 10.946363 10.139706 4.229092 3.519901 30 C 10.846098 9.624480 8.787712 2.841077 4.844683 31 C 14.470135 13.311064 12.437290 6.480925 1.163582 32 H 2.155813 2.101965 3.134711 9.018978 16.508715 33 H 2.151062 3.246013 2.139589 6.602137 14.044017 34 H 4.347452 4.251033 3.709646 5.831346 13.222713 35 H 6.819743 5.675309 6.109631 7.845976 14.432312 36 H 6.330522 4.816197 4.216380 2.561301 9.749167 37 H 9.220719 8.921354 7.688761 3.348638 7.728469 38 H 11.175711 10.607600 9.455931 4.089362 5.640465 39 H 13.445796 12.674307 11.605632 5.838137 3.496510 40 H 12.714348 11.290210 10.589596 4.865444 3.502254 41 H 10.256126 8.881026 8.149023 2.476178 5.662404 42 H 4.216916 2.502016 2.055171 4.795029 12.014525 43 H 3.994285 3.239540 2.082052 4.546170 11.826354 11 12 13 14 15 11 C 0.000000 12 C 2.096067 0.000000 13 C 3.483619 2.535788 0.000000 14 C 4.370924 3.302589 1.558106 0.000000 15 C 4.253956 3.828712 2.578869 1.575797 0.000000 16 C 4.418736 4.027764 3.610668 2.582389 1.401466 17 C 4.933823 5.037282 4.759612 3.858359 2.408790 18 C 5.341568 5.801889 5.148413 4.391806 2.816036 19 C 5.157111 5.619746 4.455735 3.861237 2.411498 20 C 4.620515 4.715947 3.184162 2.596468 1.398657 21 C 5.726882 4.678436 2.506913 1.483462 2.455136 22 C 6.879250 5.545439 3.576502 2.582965 3.655084 23 C 8.876245 7.208697 5.655202 4.770620 5.906751 24 C 9.076261 7.634178 5.697252 4.821061 5.816034 25 C 10.439695 9.060507 7.016088 6.190122 7.090460 26 C 11.549664 10.031674 8.141995 7.333746 8.307759 27 C 12.816365 11.355614 9.377845 8.593623 9.503885 28 C 13.086205 11.800167 9.637720 8.875989 9.655132 29 C 12.123061 10.992470 8.711830 7.961987 8.634473 30 C 10.779280 9.621124 7.369311 6.586429 7.302531 31 C 14.461022 13.209876 11.011784 10.272448 11.010483 32 H 1.081242 3.138975 4.471080 5.330439 5.011651 33 H 3.155532 1.079766 2.867883 3.406350 4.212590 34 H 4.545839 3.785843 3.839076 2.805798 2.179552 35 H 6.139036 6.765252 6.222441 5.474950 3.899482 36 H 6.015142 5.293930 2.916749 2.195712 2.687427 37 H 9.700203 7.925712 6.568314 5.718743 6.870458 38 H 11.521060 9.866189 8.188216 7.384446 8.449420 39 H 13.681571 12.138679 10.259091 9.483091 10.437267 40 H 12.512941 11.532124 9.160846 8.450630 9.000252 41 H 10.078383 9.081300 6.733272 5.970549 6.562649 42 H 3.752274 3.345756 1.087466 2.180839 2.838587 43 H 4.116797 2.785335 1.092831 2.158985 3.509829 16 17 18 19 20 16 C 0.000000 17 C 1.390571 0.000000 18 C 2.439799 1.400616 0.000000 19 C 2.775202 2.377272 1.379306 0.000000 20 C 2.403223 2.742958 2.396268 1.367128 0.000000 21 C 3.578352 4.718654 5.025290 4.291166 3.017867 22 C 4.541903 5.719205 6.143185 5.516667 4.321213 23 C 6.512141 7.710432 8.310585 7.842980 6.713634 24 C 6.611738 7.704853 8.075863 7.444579 6.350437 25 C 7.918603 8.923257 9.172920 8.481325 7.461552 26 C 9.048225 10.088109 10.429893 9.805893 8.779396 27 C 10.274958 11.252620 11.503015 10.835837 9.863496 28 C 10.512492 11.389973 11.470004 10.711603 9.817266 29 C 9.562859 10.377300 10.344007 9.516797 8.661926 30 C 8.234956 9.106521 9.142306 8.332843 7.411115 31 C 11.874355 12.704137 12.722315 11.944989 11.101716 32 H 5.081105 5.342915 5.606669 5.495070 5.187746 33 H 4.344469 5.495394 6.407079 6.275013 5.289152 34 H 1.082535 2.131299 3.404189 3.856225 3.402199 35 H 3.407734 2.150276 1.088344 2.176578 3.396979 36 H 3.966894 4.889089 4.886743 3.923074 2.705358 37 H 7.372940 8.576706 9.254303 8.855889 7.742665 38 H 9.094541 10.201572 10.680841 10.143678 9.077645 39 H 11.157862 12.159253 12.469555 11.843893 10.861452 40 H 9.973669 10.691331 10.518044 9.629045 8.862326 41 H 7.565552 8.369991 8.293465 7.412912 6.527750 42 H 4.069360 5.030848 5.122431 4.188553 2.936218 43 H 4.478761 5.719384 6.189930 5.502370 4.193167 21 22 23 24 25 21 C 0.000000 22 C 1.386226 0.000000 23 C 3.818917 2.447509 0.000000 24 C 3.549033 2.239570 1.400886 0.000000 25 C 4.826118 3.621701 2.557822 1.476262 0.000000 26 C 6.052227 4.755136 3.029166 2.516706 1.405228 27 C 7.250938 6.013603 4.416882 3.789398 2.429171 28 C 7.444962 6.358962 5.234809 4.283635 2.807564 29 C 6.491340 5.566560 4.981788 3.770186 2.428840 30 C 5.122879 4.178916 3.803466 2.488645 1.405699 31 C 8.826995 7.775745 6.642596 5.716679 4.240625 32 H 6.660385 7.865266 9.919656 10.075970 11.420060 33 H 4.680663 5.300063 6.650044 7.248185 8.696038 34 H 3.901168 4.643658 6.321405 6.648571 8.021469 35 H 6.056017 7.133525 9.250257 8.982015 10.017548 36 H 1.083883 2.089332 4.480769 3.885745 4.940448 37 H 4.865384 3.509840 1.080520 2.234551 2.943671 38 H 6.238510 4.872682 2.722888 2.752416 2.168742 39 H 8.187568 6.903769 5.070725 4.664765 3.412142 40 H 6.967869 6.204649 5.926581 4.637595 3.412101 41 H 4.488357 3.785141 4.076835 2.677520 2.150977 42 H 2.712793 3.905971 6.132634 5.935083 7.127387 43 H 2.765260 3.474096 5.222545 5.384512 6.698032 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417733 1.405069 0.000000 29 C 2.794990 2.431517 1.405400 0.000000 30 C 2.420690 2.795624 2.418052 1.388242 0.000000 31 C 3.727438 2.458157 1.433062 2.460433 3.728858 32 H 12.560747 13.811301 14.033466 13.027522 11.697979 33 H 9.554499 10.907135 11.467598 10.769340 9.398169 34 H 9.037992 10.320650 10.698223 9.860644 8.511821 35 H 11.270765 12.297927 12.211252 11.068586 9.921674 36 H 6.274738 7.346622 7.334868 6.234034 4.933170 37 H 2.893785 4.230578 5.283350 5.316034 4.323747 38 H 1.084373 2.131829 3.392372 3.879237 3.411107 39 H 2.150176 1.084187 2.159969 3.413348 3.879800 40 H 3.879297 3.413217 2.160056 1.084319 2.149891 41 H 3.399275 3.878892 3.402908 2.148275 1.083319 42 H 8.338309 9.487807 9.596391 8.568517 7.280876 43 H 7.716894 8.966527 9.322862 8.503338 7.176614 31 32 33 34 35 31 C 0.000000 32 H 15.394393 0.000000 33 H 12.888456 4.169710 0.000000 34 H 12.087591 5.279799 3.880255 0.000000 35 H 13.420095 6.260827 7.392973 4.274377 0.000000 36 H 8.654009 6.855678 5.464851 4.526580 5.863016 37 H 6.618747 10.758529 7.262625 7.075420 10.179255 38 H 4.588097 12.561156 9.285903 8.955802 11.550681 39 H 2.678285 14.695138 11.624947 11.136225 13.265989 40 H 2.681383 13.367920 11.395954 10.371700 11.184410 41 H 4.605847 10.952293 8.969230 7.955186 9.059211 42 H 10.920584 4.594690 3.848491 4.533257 6.157612 43 H 10.698908 5.142834 2.789255 4.530290 7.271551 36 37 38 39 40 36 H 0.000000 37 H 5.558583 0.000000 38 H 6.632986 2.222339 0.000000 39 H 8.348905 4.673308 2.454453 0.000000 40 H 6.553102 6.340649 4.963511 4.307967 0.000000 41 H 4.120633 4.806774 4.304905 4.963076 2.480759 42 H 2.699824 7.108202 8.514516 10.422086 8.901112 43 H 3.316310 6.056509 7.684398 9.790983 9.030340 41 42 43 41 H 0.000000 42 H 6.538813 0.000000 43 H 6.660892 1.782244 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101374 0.0577641 0.0546151 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1936171973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000404 -0.000242 0.000146 Rot= 1.000000 0.000004 -0.000001 -0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2045 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2520 1722. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002781 -0.000004866 -0.000002218 2 9 0.000000592 0.000001491 0.000002316 3 9 0.000006543 0.000005120 0.000006231 4 8 -0.000008192 -0.000006638 -0.000002111 5 1 0.000007790 0.000001376 0.000001819 6 7 -0.000006940 0.000000204 0.000004223 7 7 -0.000008466 0.000000773 -0.000002634 8 7 -0.000000271 0.000002063 0.000006783 9 7 -0.000000984 -0.000001938 0.000002178 10 7 -0.000000581 -0.000000002 0.000002583 11 6 0.000009371 0.000000238 0.000000223 12 6 0.000001477 -0.000004100 -0.000008094 13 6 0.000004697 -0.000001164 -0.000002977 14 6 0.000001612 0.000007048 -0.000005769 15 6 0.000002036 -0.000000692 0.000002376 16 6 -0.000000672 0.000000697 -0.000000445 17 6 -0.000002793 -0.000004293 -0.000003351 18 6 -0.000003342 0.000002986 -0.000000389 19 6 0.000005564 0.000000378 0.000003868 20 6 -0.000012705 -0.000004492 -0.000009551 21 6 -0.000003333 0.000002413 0.000008050 22 6 0.000000496 0.000004045 -0.000003730 23 6 -0.000001904 -0.000000507 0.000003956 24 6 0.000002889 0.000001312 -0.000005661 25 6 0.000000411 -0.000003297 0.000002035 26 6 0.000000052 -0.000001079 0.000000263 27 6 0.000000890 -0.000003728 0.000000675 28 6 -0.000001277 0.000001988 0.000004383 29 6 0.000000870 0.000000330 -0.000002536 30 6 0.000000772 0.000003161 0.000002138 31 6 0.000003983 -0.000002269 -0.000004875 32 1 -0.000001277 0.000000881 0.000001026 33 1 -0.000000160 0.000001454 -0.000000711 34 1 0.000000864 0.000001515 0.000001497 35 1 0.000000424 -0.000000524 0.000000591 36 1 -0.000000496 -0.000001424 -0.000001543 37 1 0.000000672 0.000001553 -0.000000708 38 1 -0.000000194 0.000001460 0.000000582 39 1 0.000000911 0.000000412 -0.000001001 40 1 0.000000761 -0.000001368 0.000000091 41 1 0.000000208 -0.000001120 0.000000723 42 1 -0.000000751 -0.000001103 -0.000000194 43 1 -0.000002329 0.000001705 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012705 RMS 0.000003478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010446 RMS 0.000001625 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.72D-09 DEPred=-2.20D-09 R= 7.79D-01 Trust test= 7.79D-01 RLast= 1.06D-03 DXMaxT set to 9.26D-02 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00119 0.00250 0.00610 0.00935 0.01084 Eigenvalues --- 0.01282 0.01466 0.01506 0.01624 0.01732 Eigenvalues --- 0.01755 0.01770 0.01947 0.02012 0.02018 Eigenvalues --- 0.02032 0.02083 0.02086 0.02097 0.02127 Eigenvalues --- 0.02130 0.02148 0.02159 0.02165 0.02205 Eigenvalues --- 0.02235 0.02274 0.02281 0.02349 0.02442 Eigenvalues --- 0.02447 0.02470 0.03475 0.04071 0.04616 Eigenvalues --- 0.05513 0.05882 0.06319 0.07155 0.07754 Eigenvalues --- 0.08016 0.08104 0.09523 0.12797 0.13976 Eigenvalues --- 0.15688 0.15816 0.15981 0.15989 0.16000 Eigenvalues --- 0.16002 0.16003 0.16008 0.16076 0.16286 Eigenvalues --- 0.16565 0.17663 0.20190 0.22028 0.22540 Eigenvalues --- 0.22878 0.23014 0.23294 0.23618 0.23899 Eigenvalues --- 0.23979 0.24042 0.24544 0.24889 0.24974 Eigenvalues --- 0.25023 0.25110 0.25244 0.25782 0.26181 Eigenvalues --- 0.26453 0.27423 0.31256 0.32983 0.33925 Eigenvalues --- 0.34424 0.34622 0.35008 0.35075 0.35298 Eigenvalues --- 0.35372 0.35395 0.35512 0.35569 0.35747 Eigenvalues --- 0.35905 0.36074 0.36489 0.37407 0.38752 Eigenvalues --- 0.39106 0.39999 0.40769 0.41203 0.41898 Eigenvalues --- 0.43099 0.43791 0.44069 0.44811 0.45090 Eigenvalues --- 0.45644 0.46058 0.46089 0.47343 0.48077 Eigenvalues --- 0.48577 0.49882 0.50417 0.50702 0.51296 Eigenvalues --- 0.52424 0.53193 0.54581 0.54934 0.58808 Eigenvalues --- 0.63935 0.65032 1.26149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.56873325D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41444 -0.41444 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015014 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38749 0.00000 -0.00001 0.00001 0.00000 3.38749 R2 3.22062 0.00000 0.00000 0.00000 0.00001 3.22063 R3 2.55564 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59915 0.00001 -0.00001 0.00001 0.00001 2.59916 R5 1.83090 -0.00001 0.00000 -0.00000 -0.00000 1.83089 R6 2.68541 0.00001 -0.00001 0.00000 -0.00001 2.68540 R7 2.57975 0.00000 -0.00000 -0.00000 -0.00000 2.57975 R8 2.49923 -0.00001 0.00000 -0.00001 -0.00000 2.49923 R9 2.57700 0.00000 -0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 0.00000 2.50157 R11 2.55822 0.00000 -0.00000 0.00000 0.00000 2.55823 R12 2.73710 -0.00000 0.00000 -0.00001 -0.00001 2.73709 R13 2.53877 0.00000 -0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 -0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 -0.00000 -0.00000 -0.00000 2.04046 R18 2.94439 -0.00000 -0.00000 -0.00000 -0.00000 2.94439 R19 2.05501 -0.00000 -0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97782 -0.00000 0.00002 -0.00000 0.00002 2.97784 R22 2.80334 0.00000 -0.00000 0.00001 0.00000 2.80334 R23 2.64839 -0.00000 0.00000 -0.00000 0.00000 2.64839 R24 2.64308 -0.00000 -0.00000 -0.00000 -0.00000 2.64307 R25 2.62780 0.00000 -0.00000 0.00000 0.00000 2.62780 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R28 2.60651 0.00000 -0.00000 0.00000 -0.00000 2.60651 R29 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R30 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R31 2.61959 -0.00000 0.00000 -0.00000 0.00000 2.61959 R32 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R34 2.04189 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R35 2.78973 0.00000 0.00000 0.00000 0.00000 2.78974 R36 2.65550 0.00000 0.00000 -0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 -0.00000 -0.00000 -0.00000 -0.00000 2.62418 R39 2.04917 -0.00000 -0.00000 -0.00000 -0.00000 2.04917 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R42 2.65582 0.00000 -0.00000 0.00000 0.00000 2.65582 R43 2.70809 -0.00000 0.00000 -0.00000 -0.00000 2.70809 R44 2.62340 -0.00000 0.00000 -0.00000 -0.00000 2.62340 R45 2.04907 -0.00000 0.00000 -0.00000 -0.00000 2.04907 R46 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.54991 -0.00000 0.00000 -0.00000 -0.00000 1.54991 A2 1.90219 0.00000 0.00000 0.00000 0.00000 1.90219 A3 1.78874 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78434 A5 1.91103 -0.00000 -0.00000 0.00000 0.00000 1.91103 A6 2.10990 -0.00000 0.00000 -0.00001 -0.00000 2.10989 A7 2.26194 0.00000 -0.00000 0.00000 0.00000 2.26194 A8 1.96578 0.00000 0.00000 -0.00000 0.00000 1.96578 A9 2.01257 0.00000 -0.00000 0.00000 0.00000 2.01257 A10 2.14958 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 0.00000 -0.00000 -0.00000 -0.00000 1.92808 A13 2.21361 0.00000 -0.00000 0.00000 -0.00000 2.21361 A14 2.14149 -0.00000 0.00000 0.00000 0.00001 2.14149 A15 1.97180 -0.00000 0.00000 -0.00001 -0.00000 1.97179 A16 1.87489 0.00000 0.00000 0.00000 0.00001 1.87489 A17 1.90646 0.00000 -0.00000 0.00000 0.00000 1.90646 A18 1.91570 0.00000 -0.00000 0.00000 -0.00000 1.91570 A19 1.88091 -0.00000 0.00000 -0.00001 -0.00001 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91388 A21 1.83185 -0.00000 0.00000 -0.00001 -0.00000 1.83185 A22 1.94693 0.00000 -0.00000 0.00000 -0.00000 1.94693 A23 1.95419 -0.00000 0.00001 0.00000 0.00001 1.95420 A24 1.93295 0.00000 -0.00000 -0.00000 -0.00000 1.93295 A25 1.93722 0.00000 0.00001 0.00000 0.00001 1.93723 A26 1.86236 0.00000 -0.00002 0.00000 -0.00001 1.86234 A27 2.09781 -0.00000 -0.00001 -0.00000 -0.00001 2.09781 A28 2.12033 0.00000 0.00000 -0.00000 0.00000 2.12034 A29 2.06372 -0.00000 0.00001 -0.00000 0.00001 2.06373 A30 2.08130 0.00000 -0.00000 0.00000 -0.00000 2.08130 A31 2.13185 -0.00000 0.00000 -0.00001 -0.00000 2.13184 A32 2.06833 0.00000 -0.00000 0.00001 0.00000 2.06833 A33 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 A34 2.08834 0.00000 -0.00000 -0.00000 -0.00000 2.08834 A35 2.12719 -0.00000 -0.00000 -0.00000 -0.00000 2.12719 A36 2.05167 -0.00000 -0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 -0.00000 0.00000 -0.00000 2.15286 A39 2.12059 -0.00000 0.00000 -0.00000 0.00000 2.12059 A40 2.06164 -0.00000 0.00001 -0.00000 0.00000 2.06164 A41 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A42 2.11808 0.00000 -0.00001 0.00000 -0.00000 2.11808 A43 2.23937 -0.00000 0.00000 -0.00001 -0.00000 2.23937 A44 2.03707 0.00000 0.00000 -0.00000 -0.00000 2.03707 A45 2.00673 0.00000 -0.00000 0.00001 0.00001 2.00673 A46 1.95978 -0.00000 0.00000 0.00000 0.00000 1.95978 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12989 0.00000 -0.00000 -0.00000 -0.00000 2.12989 A49 1.94979 0.00000 -0.00000 -0.00000 -0.00000 1.94979 A50 2.09961 0.00000 -0.00000 0.00000 -0.00000 2.09961 A51 2.23376 -0.00000 0.00000 -0.00000 0.00000 2.23376 A52 1.99946 0.00000 -0.00000 0.00000 0.00000 1.99946 A53 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A54 2.19002 -0.00000 0.00000 -0.00000 0.00000 2.19002 A55 2.12396 0.00000 0.00000 0.00000 0.00001 2.12397 A56 2.08408 -0.00000 0.00000 -0.00000 -0.00000 2.08408 A57 2.07514 -0.00000 -0.00000 -0.00000 -0.00000 2.07514 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10546 0.00000 0.00000 0.00000 0.00000 2.10547 A60 2.06951 -0.00000 -0.00000 -0.00000 -0.00000 2.06951 A61 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 0.00000 -0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 -0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 0.00000 2.09471 A66 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 -0.00000 -0.00000 -0.00000 2.09100 A69 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09968 A70 2.10764 0.00000 0.00000 0.00000 0.00000 2.10764 A71 2.07716 -0.00000 -0.00000 -0.00000 -0.00000 2.07716 A72 2.09838 0.00000 -0.00000 0.00000 0.00000 2.09839 A73 3.14055 -0.00000 -0.00000 -0.00000 -0.00001 3.14055 A74 3.14147 -0.00000 -0.00001 -0.00001 -0.00002 3.14145 D1 -0.00536 0.00000 -0.00002 0.00005 0.00003 -0.00534 D2 3.09033 0.00000 -0.00002 0.00002 0.00001 3.09034 D3 -0.00091 -0.00000 0.00002 -0.00005 -0.00002 -0.00093 D4 3.13355 -0.00000 0.00003 -0.00001 0.00002 3.13357 D5 -2.91513 -0.00000 0.00002 -0.00007 -0.00005 -2.91519 D6 -0.82099 -0.00000 0.00002 -0.00007 -0.00005 -0.82104 D7 1.26482 -0.00000 -0.00000 -0.00006 -0.00007 1.26475 D8 0.00276 -0.00000 0.00003 -0.00009 -0.00006 0.00270 D9 3.13725 0.00000 -0.00001 0.00001 0.00001 3.13725 D10 -0.00454 0.00000 -0.00001 0.00004 0.00003 -0.00451 D11 3.13495 0.00000 -0.00001 0.00003 0.00002 3.13497 D12 -0.00299 -0.00000 0.00003 -0.00007 -0.00004 -0.00303 D13 -3.11963 -0.00000 0.00003 -0.00006 -0.00003 -3.11967 D14 0.00012 0.00000 -0.00004 0.00010 0.00006 0.00019 D15 -3.13449 0.00000 -0.00000 0.00000 -0.00000 -3.13449 D16 0.00500 0.00000 -0.00002 0.00002 0.00001 0.00501 D17 -3.13459 0.00000 -0.00001 0.00003 0.00002 -3.13457 D18 3.11881 0.00000 -0.00001 0.00001 -0.00000 3.11881 D19 -0.02078 0.00000 -0.00001 0.00002 0.00001 -0.02077 D20 1.79782 0.00000 -0.00003 0.00000 -0.00002 1.79780 D21 -0.31743 0.00000 -0.00003 0.00000 -0.00002 -0.31746 D22 -2.39217 -0.00000 -0.00002 -0.00000 -0.00003 -2.39220 D23 -1.31325 0.00000 -0.00003 0.00002 -0.00001 -1.31326 D24 2.85468 0.00000 -0.00003 0.00002 -0.00001 2.85467 D25 0.77994 -0.00000 -0.00003 0.00001 -0.00002 0.77992 D26 0.01041 -0.00000 0.00001 -0.00003 -0.00002 0.01039 D27 -3.08718 -0.00000 0.00001 -0.00001 -0.00000 -3.08718 D28 -0.01139 -0.00000 0.00001 -0.00001 0.00001 -0.01139 D29 3.13953 0.00000 -0.00001 0.00001 0.00000 3.13953 D30 1.12489 0.00000 0.00003 -0.00004 -0.00001 1.12488 D31 -0.97853 0.00000 0.00003 -0.00004 -0.00001 -0.97854 D32 -3.04388 -0.00000 0.00004 -0.00005 -0.00000 -3.04388 D33 -3.06633 0.00000 0.00003 -0.00004 -0.00001 -3.06634 D34 1.11344 0.00000 0.00003 -0.00004 -0.00001 1.11343 D35 -0.95191 -0.00000 0.00004 -0.00004 0.00000 -0.95191 D36 -0.98290 -0.00000 0.00003 -0.00004 -0.00001 -0.98291 D37 -3.08632 -0.00000 0.00003 -0.00004 -0.00001 -3.08633 D38 1.13152 -0.00000 0.00004 -0.00004 0.00000 1.13152 D39 -0.04791 0.00000 0.00001 -0.00001 0.00000 -0.04791 D40 -3.13347 0.00000 0.00000 0.00001 0.00002 -3.13345 D41 1.98560 -0.00000 0.00001 -0.00002 -0.00000 1.98559 D42 -1.09996 -0.00000 0.00001 0.00000 0.00001 -1.09995 D43 -2.18728 0.00000 0.00002 -0.00002 0.00000 -2.18728 D44 1.01035 0.00000 0.00001 0.00001 0.00002 1.01036 D45 0.12297 0.00000 -0.00006 0.00005 -0.00000 0.12297 D46 -3.01248 -0.00000 -0.00004 0.00004 0.00001 -3.01247 D47 -1.91783 0.00000 -0.00007 0.00006 -0.00001 -1.91784 D48 1.22991 0.00000 -0.00005 0.00005 -0.00000 1.22991 D49 2.25778 0.00000 -0.00007 0.00006 -0.00001 2.25778 D50 -0.87767 0.00000 -0.00005 0.00005 0.00000 -0.87766 D51 -3.10789 0.00000 -0.00000 0.00002 0.00002 -3.10787 D52 -0.03011 0.00000 -0.00001 0.00001 -0.00000 -0.03012 D53 -0.02054 0.00000 0.00001 -0.00001 0.00000 -0.02054 D54 3.05724 0.00000 -0.00001 -0.00001 -0.00002 3.05722 D55 0.05680 -0.00000 0.00000 -0.00001 -0.00000 0.05680 D56 -3.13042 -0.00000 0.00000 -0.00004 -0.00004 -3.13046 D57 -3.02981 0.00000 -0.00000 0.00002 0.00001 -3.02980 D58 0.06615 -0.00000 -0.00000 -0.00002 -0.00002 0.06613 D59 -3.13616 0.00000 -0.00000 0.00001 0.00000 -3.13616 D60 -0.05514 0.00000 -0.00001 0.00002 0.00001 -0.05513 D61 0.06691 0.00000 0.00001 0.00001 0.00002 0.06694 D62 -3.13525 0.00000 0.00001 0.00002 0.00003 -3.13522 D63 -3.11828 -0.00000 -0.00000 0.00001 0.00000 -3.11828 D64 0.08769 -0.00000 0.00001 -0.00002 -0.00001 0.08768 D65 0.08464 -0.00000 0.00000 -0.00000 -0.00000 0.08464 D66 -2.99258 -0.00000 0.00001 -0.00003 -0.00002 -2.99259 D67 -0.03859 -0.00000 0.00000 -0.00002 -0.00002 -0.03861 D68 3.03559 -0.00000 -0.00001 0.00000 -0.00000 3.03558 D69 3.05855 0.00000 -0.00000 -0.00000 -0.00000 3.05855 D70 -0.03635 0.00000 -0.00000 0.00003 0.00003 -0.03632 D71 0.06697 0.00000 0.00004 0.00001 0.00005 0.06702 D72 -3.12472 -0.00000 0.00004 -0.00001 0.00003 -3.12469 D73 -3.08068 0.00000 0.00001 0.00002 0.00004 -3.08064 D74 0.01082 -0.00000 0.00002 -0.00000 0.00002 0.01084 D75 0.00712 0.00000 -0.00003 0.00004 0.00002 0.00714 D76 3.13879 0.00000 -0.00001 0.00003 0.00002 3.13881 D77 -3.12665 -0.00000 -0.00003 0.00000 -0.00003 -3.12668 D78 0.00502 -0.00000 -0.00001 -0.00001 -0.00003 0.00499 D79 -3.08369 -0.00000 -0.00018 -0.00008 -0.00026 -3.08395 D80 0.05769 -0.00000 -0.00018 -0.00008 -0.00025 0.05744 D81 0.06832 -0.00000 -0.00020 -0.00006 -0.00026 0.06806 D82 -3.07348 -0.00000 -0.00020 -0.00006 -0.00026 -3.07374 D83 -3.13924 -0.00000 -0.00000 -0.00000 -0.00001 -3.13925 D84 0.00763 -0.00000 -0.00002 -0.00001 -0.00003 0.00761 D85 0.00256 -0.00000 -0.00001 -0.00000 -0.00001 0.00255 D86 -3.13375 -0.00000 -0.00002 -0.00001 -0.00003 -3.13378 D87 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D88 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00123 D89 -0.00233 0.00000 0.00001 0.00000 0.00001 -0.00232 D90 3.14015 0.00000 0.00001 0.00000 0.00001 3.14016 D91 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00095 D92 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13546 0.00000 0.00002 0.00001 0.00002 3.13548 D94 -0.00427 0.00000 0.00001 0.00000 0.00002 -0.00425 D95 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00090 D96 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D97 3.13882 0.00000 0.00001 0.00000 0.00001 3.13884 D98 -0.00193 0.00000 0.00001 0.00000 0.00001 -0.00193 D99 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D102 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D103 0.00050 0.00000 -0.00000 -0.00000 -0.00000 0.00050 D104 3.14120 0.00000 -0.00000 0.00000 -0.00000 3.14120 D105 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D106 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000941 0.000006 NO RMS Displacement 0.000150 0.000004 NO Predicted change in Energy=-1.444275D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176405 5.324393 7.730416 2 9 0 -0.345351 7.440785 1.385120 3 9 0 2.915811 10.183421 4.809220 4 8 0 2.686212 5.923011 5.016007 5 1 0 1.735546 5.738185 4.988150 6 7 0 5.236951 6.058719 1.638270 7 7 0 4.965514 8.136299 2.516468 8 7 0 4.761388 7.181087 3.468072 9 7 0 1.865074 7.709843 8.758817 10 7 0 -0.067644 9.173240 15.990834 11 6 0 5.245894 7.410184 1.445711 12 6 0 4.925160 5.954439 2.919288 13 6 0 4.394632 7.545751 4.820994 14 6 0 2.881450 7.326672 5.120950 15 6 0 1.988023 8.114102 4.089006 16 6 0 1.181390 7.417164 3.179211 17 6 0 0.431788 8.130799 2.250497 18 6 0 0.407964 9.531160 2.238223 19 6 0 1.238482 10.191142 3.119782 20 6 0 2.024227 9.509894 4.007218 21 6 0 2.527313 7.837015 6.468096 22 6 0 2.183690 7.112109 7.598610 23 6 0 1.745774 5.482858 9.371767 24 6 0 1.628145 6.826764 9.749335 25 6 0 1.266209 7.309727 11.096593 26 6 0 1.078372 6.425172 12.172207 27 6 0 0.735372 6.899819 13.431344 28 6 0 0.573963 8.280121 13.638553 29 6 0 0.761698 9.173519 12.570029 30 6 0 1.104218 8.688870 11.315036 31 6 0 0.219944 8.773658 14.936533 32 1 0 5.470827 7.870466 0.493540 33 1 0 4.806332 5.042027 3.484334 34 1 0 1.164762 6.335654 3.135172 35 1 0 -0.299072 10.040954 1.586532 36 1 0 2.528518 8.913167 6.597306 37 1 0 1.592074 4.604680 9.982258 38 1 0 1.203226 5.356524 12.037059 39 1 0 0.593187 6.210338 14.255880 40 1 0 0.637673 10.238776 12.730010 41 1 0 1.249891 9.372584 10.487453 42 1 0 4.648039 8.594682 4.955564 43 1 0 4.965930 6.936226 5.525532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148507 0.000000 3 F 5.717540 5.466415 0.000000 4 O 2.825998 4.967630 4.271600 0.000000 5 H 2.808131 4.495643 4.602735 0.968867 0.000000 6 N 6.857143 5.756412 5.696998 4.234831 4.856364 7 N 6.547610 5.474392 3.694415 4.042469 4.721532 8 N 5.319494 5.521314 3.770787 2.878404 3.680805 9 N 2.616277 7.702583 4.777233 4.227962 4.257011 10 N 9.385302 14.710725 11.616797 11.772619 11.666626 11 C 7.298617 5.591657 4.943007 4.637960 5.259943 12 C 5.576698 5.686930 5.049120 3.067590 3.807965 13 C 4.280152 5.855227 3.023963 2.364321 3.219624 14 C 3.363855 4.937782 2.873912 1.421054 1.963167 15 C 4.591059 3.634417 2.379407 2.479451 2.552878 16 C 5.107173 2.355899 3.649291 2.805495 2.529491 17 C 6.399149 1.352384 4.114692 4.195807 3.862529 18 C 7.140620 2.380112 3.650311 5.091683 4.869418 19 C 6.769260 3.616911 2.380691 4.889634 4.854554 20 C 5.603907 4.095304 1.375415 3.784390 3.907858 21 C 2.833700 5.851995 2.899728 2.407742 2.687420 22 C 1.792583 6.716512 4.213034 2.887269 2.983790 23 C 1.704285 8.484858 6.654406 4.477812 4.391058 24 C 2.575605 8.615788 6.109825 4.933626 4.885224 25 C 4.012625 9.845152 7.107065 6.396320 6.324800 26 C 4.706050 10.927933 8.468424 7.351770 7.246689 27 C 6.087621 12.106697 9.480368 8.693551 8.581216 28 C 6.797811 12.316503 9.330806 9.185089 9.090665 29 C 6.343424 11.372340 8.117282 8.445875 8.380620 30 C 5.031778 10.112477 6.916733 7.059068 7.009608 31 C 8.225162 13.628533 10.574385 10.612516 10.511017 32 H 8.349136 5.899784 5.522948 5.656798 6.220970 33 H 5.002545 6.058100 5.635896 2.759903 3.489388 34 H 4.812726 2.562116 4.546858 2.454104 2.028865 35 H 8.131497 2.608368 4.554282 6.134384 5.850171 36 H 3.779844 6.131387 2.227284 3.386208 3.646738 37 H 2.435205 9.257856 7.722367 5.253455 5.123137 38 H 4.415346 10.963851 8.858529 7.198286 7.079275 39 H 6.772973 12.963462 10.508062 9.478321 9.349799 40 H 7.177381 11.726108 8.242081 9.073488 9.022031 41 H 4.984730 9.440822 5.972862 6.625654 6.609618 42 H 4.950108 6.246078 2.355021 3.315154 4.079615 43 H 3.903968 6.753317 3.906452 2.546239 3.487042 6 7 8 9 10 6 N 0.000000 7 N 2.271838 0.000000 8 N 2.198647 1.363689 0.000000 9 N 8.049718 6.982945 6.054766 0.000000 10 N 15.615220 14.421043 13.568632 7.627516 0.000000 11 C 1.365144 1.323774 2.092171 8.062336 15.585335 12 C 1.322533 2.219100 1.353754 6.822439 14.358067 13 C 3.612547 2.446526 1.448408 4.683166 12.137791 14 C 4.391486 3.432513 2.507462 3.796566 11.413210 15 C 4.559193 3.367317 2.991258 4.688888 12.124399 16 C 4.546146 3.908450 3.599383 5.628951 12.991597 17 C 5.268579 4.541524 4.596724 6.677555 13.788872 18 C 5.978036 4.774340 5.097810 6.925208 13.765487 19 C 5.937975 4.298504 4.646783 6.192590 12.977136 20 C 5.276753 3.572152 3.634015 5.083621 12.169483 21 C 5.816503 4.652931 3.797562 2.387914 9.960012 22 C 6.779210 5.883509 4.869355 1.343459 8.930073 23 C 8.504522 8.025123 6.843355 2.312877 7.792269 24 C 8.910822 8.072625 7.028301 1.347994 6.880260 25 C 10.334007 9.380119 8.392089 2.446207 5.404206 26 C 11.331015 10.548513 9.481454 3.731020 4.842225 27 C 12.651018 11.771045 10.749637 4.874923 3.516286 28 C 13.064643 11.958561 11.053555 5.079765 2.596642 29 C 12.216105 10.946323 10.139670 4.229081 3.519903 30 C 10.846058 9.624435 8.787669 2.841065 4.844684 31 C 14.470144 13.311074 12.437306 6.480921 1.163582 32 H 2.155814 2.101963 3.134708 9.018983 16.508726 33 H 2.151057 3.246017 2.139594 6.602152 14.044042 34 H 4.347428 4.250980 3.709622 5.831313 13.222661 35 H 6.819708 5.675241 6.109606 7.845972 14.432270 36 H 6.330523 4.816193 4.216386 2.561304 9.749158 37 H 9.220710 8.921348 7.688761 3.348638 7.728479 38 H 11.175814 10.607714 9.456060 4.089379 5.640459 39 H 13.445878 12.674398 11.605733 5.838143 3.496506 40 H 12.714281 11.290131 10.589522 4.865428 3.502259 41 H 10.256042 8.880927 8.148925 2.476155 5.662406 42 H 4.216915 2.502018 2.055171 4.795057 12.014558 43 H 3.994281 3.239543 2.082050 4.546199 11.826397 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483613 2.535788 0.000000 14 C 4.370921 3.302588 1.558104 0.000000 15 C 4.253967 3.828728 2.578875 1.575807 0.000000 16 C 4.418740 4.027771 3.610666 2.582391 1.401466 17 C 4.933820 5.037282 4.759608 3.858363 2.408788 18 C 5.341553 5.801883 5.148405 4.391813 2.816032 19 C 5.157091 5.619736 4.455725 3.861244 2.411493 20 C 4.620524 4.715958 3.184164 2.596476 1.398655 21 C 5.726886 4.678440 2.506923 1.483464 2.455134 22 C 6.879252 5.545441 3.576515 2.582964 3.655078 23 C 8.876249 7.208701 5.655220 4.770624 5.906749 24 C 9.076269 7.634186 5.697274 4.821060 5.816018 25 C 10.439709 9.060521 7.016116 6.190121 7.090438 26 C 11.549728 10.031744 8.142089 7.333759 8.307713 27 C 12.816423 11.355676 9.377928 8.593631 9.503836 28 C 13.086219 11.800185 9.637747 8.875986 9.655101 29 C 12.123029 10.992438 8.711796 7.961970 8.634465 30 C 10.779244 9.621086 7.369269 6.586413 7.302532 31 C 14.461035 13.209892 11.011808 10.272442 11.010448 32 H 1.081241 3.138975 4.471073 5.330432 5.011652 33 H 3.155530 1.079766 2.867890 3.406359 4.212617 34 H 4.545826 3.785832 3.839061 2.805789 2.179549 35 H 6.139009 6.765237 6.222430 5.474958 3.899479 36 H 6.015149 5.293938 2.916760 2.195712 2.687416 37 H 9.700201 7.925709 6.568324 5.718745 6.870461 38 H 11.521169 9.866308 8.188368 7.384475 8.449360 39 H 13.681658 12.138773 10.259210 9.483106 10.437204 40 H 12.512875 11.532058 9.160767 8.450602 9.000257 41 H 10.078301 9.081214 6.733162 5.970519 6.562678 42 H 3.752271 3.345758 1.087465 2.180835 2.838585 43 H 4.116790 2.785332 1.092830 2.158979 3.509833 16 17 18 19 20 16 C 0.000000 17 C 1.390571 0.000000 18 C 2.439800 1.400617 0.000000 19 C 2.775201 2.377272 1.379306 0.000000 20 C 2.403225 2.742961 2.396269 1.367127 0.000000 21 C 3.578345 4.718652 5.025295 4.291177 3.017870 22 C 4.541889 5.719196 6.143188 5.516680 4.321214 23 C 6.512129 7.710424 8.310592 7.842996 6.713638 24 C 6.611708 7.704826 8.075853 7.444584 6.350431 25 C 7.918565 8.923219 9.172899 8.481322 7.461539 26 C 9.048130 10.087991 10.429796 9.805843 8.779362 27 C 10.274863 11.252502 11.502917 10.835784 9.863457 28 C 10.512445 11.389922 11.469969 10.711588 9.817241 29 C 9.562865 10.377323 10.344044 9.516829 8.661920 30 C 8.234977 9.106562 9.142360 8.332888 7.411120 31 C 11.874304 12.704080 12.722273 11.944969 11.101685 32 H 5.081100 5.342900 5.606640 5.495036 5.187746 33 H 4.344489 5.495407 6.407086 6.275017 5.289173 34 H 1.082534 2.131301 3.404191 3.856223 3.402197 35 H 3.407736 2.150278 1.088343 2.176577 3.396979 36 H 3.966882 4.889082 4.886744 3.923083 2.705355 37 H 7.372936 8.576707 9.254318 8.855911 7.742673 38 H 9.094404 10.201397 10.680693 10.143598 9.077602 39 H 11.157734 12.159089 12.469413 11.843812 10.861401 40 H 9.973709 10.691405 10.518131 9.629107 8.862330 41 H 7.565631 8.370112 8.293599 7.413011 6.527779 42 H 4.069353 5.030840 5.122419 4.188539 2.936215 43 H 4.478757 5.719379 6.189922 5.502361 4.193168 21 22 23 24 25 21 C 0.000000 22 C 1.386227 0.000000 23 C 3.818921 2.447512 0.000000 24 C 3.549033 2.239569 1.400884 0.000000 25 C 4.826116 3.621700 2.557823 1.476264 0.000000 26 C 6.052240 4.755145 3.029167 2.516712 1.405228 27 C 7.250945 6.013608 4.416883 3.789403 2.429171 28 C 7.444956 6.358961 5.234815 4.283640 2.807567 29 C 6.491319 5.566550 4.981794 3.770187 2.428841 30 C 5.122858 4.178906 3.803472 2.488646 1.405701 31 C 8.826985 7.775742 6.642601 5.716682 4.240626 32 H 6.660384 7.865265 9.919657 10.075974 11.420069 33 H 4.680676 5.300071 6.650053 7.248199 8.696058 34 H 3.901155 4.643638 6.321388 6.648538 8.021429 35 H 6.056027 7.133535 9.250271 8.982011 10.017533 36 H 1.083881 2.089336 4.480774 3.885747 4.940448 37 H 4.865387 3.509842 1.080519 2.234549 2.943672 38 H 6.238540 4.872701 2.722884 2.752425 2.168742 39 H 8.187582 6.903777 5.070725 4.664770 3.412142 40 H 6.967837 6.204634 5.926588 4.637595 3.412102 41 H 4.488319 3.785121 4.076841 2.677517 2.150976 42 H 2.712802 3.905987 6.132654 5.935110 7.127421 43 H 2.765267 3.474111 5.222566 5.384543 6.698072 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417734 1.405071 0.000000 29 C 2.794988 2.431516 1.405400 0.000000 30 C 2.420690 2.795623 2.418053 1.388241 0.000000 31 C 3.727436 2.458157 1.433060 2.460433 3.728857 32 H 12.560804 13.811353 14.033477 13.027488 11.697941 33 H 9.554576 10.907205 11.467623 10.769315 9.398138 34 H 9.037892 10.320553 10.698178 9.860652 8.511842 35 H 11.270659 12.297820 12.211222 11.068644 9.921751 36 H 6.274756 7.346633 7.334862 6.234008 4.933145 37 H 2.893779 4.230578 5.283362 5.316049 4.323761 38 H 1.084372 2.131825 3.392371 3.879234 3.411107 39 H 2.150175 1.084187 2.159969 3.413347 3.879799 40 H 3.879296 3.413217 2.160055 1.084319 2.149890 41 H 3.399273 3.878891 3.402908 2.148274 1.083319 42 H 8.338420 9.487907 9.596424 8.568476 7.280826 43 H 7.717032 8.966650 9.322904 8.503293 7.176555 31 32 33 34 35 31 C 0.000000 32 H 15.394401 0.000000 33 H 12.888479 4.169709 0.000000 34 H 12.087542 5.279779 3.880260 0.000000 35 H 13.420058 6.260781 7.392975 4.274382 0.000000 36 H 8.653999 6.855681 5.464865 4.526563 5.863022 37 H 6.618758 10.758525 7.262627 7.075412 10.179279 38 H 4.588094 12.561256 9.286031 8.955655 11.550510 39 H 2.678285 14.695217 11.625048 11.136092 13.265826 40 H 2.681383 13.367852 11.395896 10.371745 11.184530 41 H 4.605846 10.952213 8.969151 7.955264 9.059382 42 H 10.920614 4.594685 3.848498 4.533239 6.157596 43 H 10.698948 5.142827 2.789256 4.530274 7.271541 36 37 38 39 40 36 H 0.000000 37 H 5.558587 0.000000 38 H 6.633025 2.222313 0.000000 39 H 8.348925 4.673303 2.454448 0.000000 40 H 6.553060 6.340667 4.963509 4.307966 0.000000 41 H 4.120582 4.806789 4.304904 4.963074 2.480758 42 H 2.699837 7.108213 8.514692 10.422227 8.901016 43 H 3.316319 6.056519 7.684619 9.791158 9.030235 41 42 43 41 H 0.000000 42 H 6.538680 0.000000 43 H 6.660739 1.782245 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101370 0.0577642 0.0546152 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1941816675 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000231 -0.000123 0.000067 Rot= 1.000000 0.000002 -0.000001 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2184 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2633. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2512 1768. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000229 -0.000003739 -0.000000968 2 9 0.000000391 0.000001034 0.000001840 3 9 0.000004799 0.000003809 0.000005779 4 8 -0.000007589 -0.000007306 -0.000001444 5 1 0.000006329 0.000001088 0.000001424 6 7 -0.000000084 -0.000000400 0.000003351 7 7 -0.000000285 -0.000000619 -0.000001236 8 7 -0.000002216 0.000001042 0.000005643 9 7 -0.000001044 -0.000002023 0.000001098 10 7 0.000000124 0.000000036 0.000002167 11 6 -0.000000260 0.000001763 -0.000002205 12 6 -0.000000137 -0.000002227 -0.000006805 13 6 0.000002863 -0.000001157 -0.000001515 14 6 -0.000001082 0.000010591 -0.000005504 15 6 0.000004116 -0.000004189 0.000003914 16 6 -0.000000884 0.000001812 -0.000000876 17 6 -0.000002045 -0.000003204 -0.000003127 18 6 -0.000002440 0.000002242 -0.000000217 19 6 0.000004205 0.000000341 0.000004657 20 6 -0.000009991 -0.000002514 -0.000010215 21 6 -0.000002237 -0.000000288 0.000005980 22 6 0.000002757 0.000004354 -0.000003097 23 6 0.000000837 -0.000000662 0.000001666 24 6 0.000000738 0.000001623 -0.000003186 25 6 0.000000251 -0.000002381 0.000001948 26 6 0.000000449 -0.000001235 -0.000000801 27 6 0.000000623 -0.000002232 0.000001462 28 6 -0.000000403 0.000000867 0.000002877 29 6 0.000000733 0.000000833 -0.000001546 30 6 0.000000939 0.000001723 0.000001365 31 6 0.000002490 -0.000002120 -0.000003551 32 1 -0.000000945 0.000000608 0.000000471 33 1 -0.000000453 0.000001659 -0.000000152 34 1 0.000000096 0.000001039 0.000001977 35 1 -0.000000145 -0.000000462 0.000000632 36 1 -0.000000886 -0.000000719 -0.000001362 37 1 0.000000732 0.000000785 -0.000000512 38 1 -0.000000083 0.000001005 0.000000572 39 1 0.000000911 0.000000168 -0.000000792 40 1 0.000000734 -0.000001232 0.000000125 41 1 0.000000171 -0.000000771 0.000000577 42 1 -0.000000229 -0.000000622 -0.000000313 43 1 -0.000001618 0.000001681 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010591 RMS 0.000002847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008412 RMS 0.000001271 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.00D-09 DEPred=-1.44D-09 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.60D-04 DXMaxT set to 9.26D-02 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00110 0.00258 0.00478 0.00930 0.01086 Eigenvalues --- 0.01297 0.01460 0.01504 0.01617 0.01733 Eigenvalues --- 0.01754 0.01772 0.01947 0.02012 0.02018 Eigenvalues --- 0.02035 0.02083 0.02088 0.02126 0.02129 Eigenvalues --- 0.02132 0.02150 0.02159 0.02165 0.02210 Eigenvalues --- 0.02238 0.02278 0.02316 0.02373 0.02440 Eigenvalues --- 0.02447 0.02603 0.03577 0.04341 0.04661 Eigenvalues --- 0.05513 0.06302 0.06673 0.06984 0.07772 Eigenvalues --- 0.08004 0.08156 0.09489 0.12789 0.13955 Eigenvalues --- 0.15696 0.15795 0.15985 0.15993 0.16001 Eigenvalues --- 0.16002 0.16008 0.16013 0.16070 0.16234 Eigenvalues --- 0.16685 0.17661 0.20068 0.21999 0.22341 Eigenvalues --- 0.22920 0.23204 0.23620 0.23733 0.23884 Eigenvalues --- 0.24025 0.24165 0.24538 0.24936 0.24997 Eigenvalues --- 0.25053 0.25070 0.25398 0.25781 0.25958 Eigenvalues --- 0.26502 0.27939 0.31171 0.32890 0.34041 Eigenvalues --- 0.34354 0.34699 0.35007 0.35076 0.35329 Eigenvalues --- 0.35382 0.35396 0.35534 0.35569 0.35716 Eigenvalues --- 0.35907 0.36035 0.36475 0.37094 0.38747 Eigenvalues --- 0.38897 0.40601 0.40827 0.41217 0.41913 Eigenvalues --- 0.43222 0.43830 0.44283 0.44644 0.44972 Eigenvalues --- 0.45434 0.46071 0.46159 0.46406 0.48223 Eigenvalues --- 0.48765 0.49983 0.50347 0.50737 0.51099 Eigenvalues --- 0.52438 0.53210 0.54481 0.54937 0.58262 Eigenvalues --- 0.59184 0.65051 1.25922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.06300308D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09612520D-03 Quartic linear search produced a step of 0.62339. Iteration 1 RMS(Cart)= 0.00027667 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38749 0.00000 0.00000 0.00001 0.00001 3.38750 R2 3.22063 0.00000 0.00001 0.00001 0.00001 3.22064 R3 2.55563 -0.00000 -0.00000 -0.00000 -0.00001 2.55563 R4 2.59916 0.00001 0.00000 0.00001 0.00002 2.59917 R5 1.83089 -0.00001 -0.00000 -0.00000 -0.00001 1.83089 R6 2.68540 0.00001 -0.00000 0.00000 -0.00000 2.68540 R7 2.57975 0.00000 -0.00000 -0.00000 -0.00000 2.57975 R8 2.49923 -0.00000 -0.00000 -0.00001 -0.00001 2.49922 R9 2.57700 0.00000 -0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00001 0.00001 2.55823 R12 2.73709 -0.00000 -0.00000 -0.00001 -0.00001 2.73708 R13 2.53877 0.00000 -0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 -0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 -0.00000 -0.00000 -0.00000 2.04046 R18 2.94439 0.00000 -0.00000 -0.00000 -0.00000 2.94439 R19 2.05501 -0.00000 -0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 -0.00000 -0.00000 -0.00000 2.06515 R21 2.97784 -0.00000 0.00001 0.00001 0.00002 2.97786 R22 2.80334 0.00000 0.00000 0.00000 0.00001 2.80335 R23 2.64839 -0.00000 0.00000 -0.00000 -0.00000 2.64839 R24 2.64307 0.00000 -0.00000 -0.00000 -0.00001 2.64307 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64678 0.00000 0.00000 0.00000 0.00001 2.64679 R28 2.60651 0.00000 -0.00000 0.00000 0.00000 2.60651 R29 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R30 2.58350 -0.00000 -0.00000 -0.00001 -0.00001 2.58349 R31 2.61959 -0.00000 0.00000 -0.00000 -0.00000 2.61959 R32 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04823 R33 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64728 R34 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R35 2.78974 0.00000 0.00000 0.00001 0.00001 2.78974 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00001 2.65639 R38 2.62418 0.00000 -0.00000 -0.00000 -0.00000 2.62417 R39 2.04917 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70809 -0.00000 -0.00000 -0.00000 -0.00001 2.70808 R44 2.62340 -0.00000 -0.00000 -0.00000 -0.00000 2.62339 R45 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04907 R46 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04717 A1 1.54991 -0.00000 -0.00000 -0.00000 -0.00000 1.54990 A2 1.90219 0.00000 0.00000 0.00001 0.00001 1.90220 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78434 0.00000 -0.00000 0.00000 -0.00000 1.78434 A5 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10989 -0.00000 -0.00000 -0.00000 -0.00000 2.10989 A7 2.26194 0.00000 0.00000 0.00001 0.00001 2.26195 A8 1.96578 0.00000 0.00000 0.00000 0.00000 1.96578 A9 2.01257 -0.00000 0.00000 -0.00000 0.00000 2.01257 A10 2.14959 0.00000 0.00000 0.00000 0.00001 2.14959 A11 2.12101 -0.00000 -0.00000 -0.00000 -0.00001 2.12100 A12 1.92808 0.00000 -0.00000 0.00000 0.00000 1.92808 A13 2.21361 0.00000 -0.00000 -0.00000 -0.00000 2.21361 A14 2.14149 -0.00000 0.00000 -0.00000 0.00000 2.14150 A15 1.97179 0.00000 -0.00000 -0.00000 -0.00000 1.97179 A16 1.87489 -0.00000 0.00000 0.00001 0.00001 1.87490 A17 1.90646 0.00000 0.00000 -0.00000 0.00000 1.90646 A18 1.91570 0.00000 -0.00000 0.00000 0.00000 1.91571 A19 1.88090 -0.00000 -0.00000 -0.00001 -0.00001 1.88089 A20 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A21 1.83185 -0.00000 -0.00000 -0.00000 -0.00001 1.83184 A22 1.94693 0.00000 -0.00000 -0.00000 -0.00000 1.94693 A23 1.95420 -0.00000 0.00000 -0.00000 0.00000 1.95420 A24 1.93295 0.00000 -0.00000 0.00001 0.00001 1.93295 A25 1.93723 -0.00000 0.00001 0.00001 0.00002 1.93725 A26 1.86234 0.00000 -0.00001 -0.00001 -0.00002 1.86233 A27 2.09781 0.00000 -0.00001 -0.00001 -0.00001 2.09779 A28 2.12034 0.00000 0.00000 0.00000 0.00001 2.12034 A29 2.06373 -0.00000 0.00000 0.00000 0.00001 2.06373 A30 2.08130 0.00000 -0.00000 -0.00000 -0.00000 2.08130 A31 2.13184 -0.00000 -0.00000 -0.00001 -0.00001 2.13183 A32 2.06833 0.00000 0.00000 0.00001 0.00001 2.06834 A33 2.06608 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 -0.00000 -0.00000 -0.00000 2.08834 A35 2.12719 -0.00000 -0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 -0.00000 -0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 0.00000 2.07673 A38 2.15286 0.00000 -0.00000 -0.00000 -0.00000 2.15286 A39 2.12059 -0.00000 0.00000 -0.00000 0.00000 2.12059 A40 2.06164 -0.00000 0.00000 -0.00000 0.00000 2.06164 A41 2.10256 -0.00000 -0.00000 -0.00000 -0.00000 2.10256 A42 2.11808 0.00000 -0.00000 0.00000 0.00000 2.11808 A43 2.23937 -0.00000 -0.00000 -0.00001 -0.00001 2.23936 A44 2.03707 0.00000 -0.00000 -0.00000 -0.00000 2.03707 A45 2.00673 0.00000 0.00000 0.00001 0.00001 2.00675 A46 1.95978 -0.00000 0.00000 -0.00000 -0.00000 1.95978 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12989 0.00000 -0.00000 0.00000 0.00000 2.12989 A49 1.94979 0.00000 -0.00000 -0.00000 -0.00000 1.94979 A50 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A51 2.23376 -0.00000 0.00000 0.00000 0.00000 2.23377 A52 1.99946 0.00000 0.00000 0.00000 0.00000 1.99946 A53 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09366 A54 2.19002 -0.00000 0.00000 -0.00000 0.00000 2.19002 A55 2.12397 0.00000 0.00000 0.00001 0.00001 2.12397 A56 2.08408 -0.00000 -0.00000 -0.00000 -0.00000 2.08408 A57 2.07514 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10547 0.00000 0.00000 0.00000 0.00000 2.10547 A60 2.06951 -0.00000 -0.00000 -0.00001 -0.00001 2.06950 A61 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 -0.00000 0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 -0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09752 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 -0.00000 0.00000 -0.00000 2.09100 A69 2.09968 -0.00000 -0.00000 -0.00000 -0.00000 2.09968 A70 2.10764 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07716 -0.00000 -0.00000 -0.00000 -0.00000 2.07715 A72 2.09839 -0.00000 0.00000 0.00000 0.00000 2.09839 A73 3.14055 -0.00000 -0.00000 -0.00000 -0.00001 3.14054 A74 3.14145 -0.00000 -0.00001 -0.00001 -0.00002 3.14143 D1 -0.00534 -0.00000 0.00002 -0.00003 -0.00001 -0.00535 D2 3.09034 -0.00000 0.00000 -0.00002 -0.00002 3.09032 D3 -0.00093 0.00000 -0.00001 0.00003 0.00002 -0.00091 D4 3.13357 0.00000 0.00001 0.00005 0.00006 3.13363 D5 -2.91519 -0.00000 -0.00003 -0.00009 -0.00012 -2.91530 D6 -0.82104 -0.00000 -0.00003 -0.00008 -0.00012 -0.82116 D7 1.26475 -0.00000 -0.00004 -0.00010 -0.00014 1.26461 D8 0.00270 0.00000 -0.00004 0.00005 0.00001 0.00271 D9 3.13725 0.00000 0.00000 0.00001 0.00001 3.13726 D10 -0.00451 -0.00000 0.00002 -0.00004 -0.00002 -0.00453 D11 3.13497 0.00000 0.00001 -0.00001 0.00000 3.13497 D12 -0.00303 -0.00000 -0.00003 0.00001 -0.00002 -0.00305 D13 -3.11967 -0.00000 -0.00002 -0.00000 -0.00002 -3.11969 D14 0.00019 -0.00000 0.00004 -0.00003 0.00000 0.00019 D15 -3.13449 0.00000 -0.00000 0.00001 0.00001 -3.13449 D16 0.00501 0.00000 0.00001 0.00002 0.00003 0.00504 D17 -3.13457 -0.00000 0.00001 -0.00001 0.00000 -3.13457 D18 3.11881 0.00000 -0.00000 0.00003 0.00003 3.11884 D19 -0.02077 0.00000 0.00000 0.00000 0.00001 -0.02076 D20 1.79780 0.00000 -0.00001 0.00001 -0.00001 1.79779 D21 -0.31746 0.00000 -0.00001 -0.00000 -0.00002 -0.31747 D22 -2.39220 0.00000 -0.00002 -0.00001 -0.00003 -2.39223 D23 -1.31326 0.00000 -0.00001 -0.00000 -0.00001 -1.31327 D24 2.85467 -0.00000 -0.00001 -0.00001 -0.00002 2.85465 D25 0.77992 -0.00000 -0.00001 -0.00002 -0.00003 0.77989 D26 0.01039 0.00000 -0.00001 0.00002 0.00000 0.01039 D27 -3.08718 0.00000 -0.00000 0.00001 0.00001 -3.08717 D28 -0.01139 -0.00000 0.00000 0.00001 0.00001 -0.01138 D29 3.13953 -0.00000 0.00000 -0.00002 -0.00002 3.13951 D30 1.12488 0.00000 -0.00001 -0.00008 -0.00009 1.12479 D31 -0.97854 0.00000 -0.00001 -0.00008 -0.00009 -0.97863 D32 -3.04388 -0.00000 -0.00000 -0.00008 -0.00008 -3.04396 D33 -3.06634 0.00000 -0.00001 -0.00007 -0.00007 -3.06641 D34 1.11343 0.00000 -0.00000 -0.00007 -0.00007 1.11336 D35 -0.95191 -0.00000 0.00000 -0.00007 -0.00006 -0.95197 D36 -0.98291 0.00000 -0.00001 -0.00007 -0.00008 -0.98299 D37 -3.08633 -0.00000 -0.00000 -0.00007 -0.00008 -3.08641 D38 1.13152 -0.00000 0.00000 -0.00007 -0.00007 1.13145 D39 -0.04791 0.00000 0.00000 0.00003 0.00003 -0.04788 D40 -3.13345 -0.00000 0.00001 0.00002 0.00003 -3.13342 D41 1.98559 0.00000 -0.00000 0.00003 0.00002 1.98561 D42 -1.09995 -0.00000 0.00001 0.00002 0.00003 -1.09992 D43 -2.18728 0.00000 0.00000 0.00004 0.00004 -2.18725 D44 1.01036 0.00000 0.00001 0.00003 0.00004 1.01040 D45 0.12297 0.00000 -0.00000 0.00003 0.00003 0.12299 D46 -3.01247 0.00000 0.00000 0.00003 0.00004 -3.01244 D47 -1.91784 0.00000 -0.00001 0.00003 0.00002 -1.91781 D48 1.22991 0.00000 -0.00000 0.00003 0.00003 1.22994 D49 2.25778 0.00000 -0.00000 0.00002 0.00002 2.25779 D50 -0.87766 0.00000 0.00000 0.00003 0.00003 -0.87764 D51 -3.10787 0.00000 0.00001 0.00001 0.00002 -3.10786 D52 -0.03012 0.00000 -0.00000 0.00001 0.00000 -0.03011 D53 -0.02054 0.00000 0.00000 0.00001 0.00001 -0.02052 D54 3.05722 0.00000 -0.00001 0.00001 -0.00000 3.05722 D55 0.05680 -0.00000 -0.00000 -0.00003 -0.00003 0.05677 D56 -3.13046 0.00000 -0.00002 -0.00001 -0.00004 -3.13050 D57 -3.02980 -0.00000 0.00001 -0.00004 -0.00003 -3.02983 D58 0.06613 -0.00000 -0.00001 -0.00002 -0.00003 0.06610 D59 -3.13616 0.00000 0.00000 0.00001 0.00001 -3.13614 D60 -0.05513 -0.00000 0.00001 -0.00000 0.00000 -0.05513 D61 0.06694 -0.00000 0.00001 0.00001 0.00003 0.06697 D62 -3.13522 -0.00000 0.00002 -0.00000 0.00002 -3.13521 D63 -3.11828 -0.00000 0.00000 -0.00002 -0.00001 -3.11829 D64 0.08768 -0.00000 -0.00001 -0.00002 -0.00002 0.08766 D65 0.08464 0.00000 -0.00000 0.00000 -0.00000 0.08464 D66 -2.99259 0.00000 -0.00001 0.00000 -0.00001 -2.99260 D67 -0.03861 -0.00000 -0.00001 -0.00001 -0.00002 -0.03862 D68 3.03558 -0.00000 -0.00000 -0.00001 -0.00001 3.03558 D69 3.05855 0.00000 -0.00000 0.00003 0.00003 3.05858 D70 -0.03632 0.00000 0.00002 0.00001 0.00003 -0.03629 D71 0.06702 -0.00000 0.00003 0.00002 0.00005 0.06707 D72 -3.12469 -0.00000 0.00002 0.00002 0.00004 -3.12465 D73 -3.08064 -0.00000 0.00002 0.00002 0.00004 -3.08060 D74 0.01084 -0.00000 0.00001 0.00002 0.00003 0.01087 D75 0.00714 -0.00000 0.00001 -0.00003 -0.00002 0.00712 D76 3.13881 0.00000 0.00001 -0.00000 0.00001 3.13882 D77 -3.12668 -0.00000 -0.00002 -0.00005 -0.00007 -3.12675 D78 0.00499 -0.00000 -0.00002 -0.00002 -0.00004 0.00495 D79 -3.08395 -0.00000 -0.00016 -0.00034 -0.00051 -3.08445 D80 0.05744 -0.00000 -0.00016 -0.00034 -0.00050 0.05694 D81 0.06806 -0.00000 -0.00016 -0.00037 -0.00054 0.06752 D82 -3.07374 -0.00000 -0.00016 -0.00037 -0.00053 -3.07427 D83 -3.13925 -0.00000 -0.00000 -0.00001 -0.00001 -3.13926 D84 0.00761 -0.00000 -0.00002 -0.00004 -0.00005 0.00755 D85 0.00255 -0.00000 -0.00001 -0.00001 -0.00002 0.00253 D86 -3.13378 -0.00000 -0.00002 -0.00004 -0.00006 -3.13384 D87 3.13947 0.00000 0.00000 0.00001 0.00001 3.13948 D88 -0.00123 0.00000 0.00000 0.00001 0.00001 -0.00122 D89 -0.00232 0.00000 0.00001 0.00001 0.00002 -0.00230 D90 3.14016 0.00000 0.00001 0.00001 0.00002 3.14018 D91 -0.00095 0.00000 0.00000 0.00001 0.00001 -0.00095 D92 -3.14069 -0.00000 -0.00000 -0.00000 -0.00001 -3.14069 D93 3.13548 0.00000 0.00001 0.00003 0.00005 3.13553 D94 -0.00425 0.00000 0.00001 0.00002 0.00003 -0.00422 D95 -0.00090 0.00000 0.00000 0.00000 0.00001 -0.00090 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13884 0.00000 0.00001 0.00001 0.00002 3.13886 D98 -0.00193 0.00000 0.00000 0.00001 0.00002 -0.00191 D99 0.00113 -0.00000 -0.00000 -0.00001 -0.00001 0.00112 D100 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00050 0.00000 -0.00000 -0.00000 -0.00000 0.00050 D104 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D105 -3.14053 -0.00000 -0.00000 -0.00001 -0.00001 -3.14054 D106 0.00016 -0.00000 -0.00000 -0.00001 -0.00001 0.00015 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001629 0.000006 NO RMS Displacement 0.000277 0.000004 NO Predicted change in Energy=-1.654799D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176683 5.324430 7.730432 2 9 0 -0.345465 7.440635 1.385212 3 9 0 2.915667 10.183510 4.809166 4 8 0 2.686304 5.923078 5.016001 5 1 0 1.735651 5.738181 4.988270 6 7 0 5.237062 6.058654 1.638367 7 7 0 4.965437 8.136289 2.516377 8 7 0 4.761392 7.181145 3.468066 9 7 0 1.865047 7.709859 8.758797 10 7 0 -0.067734 9.173184 15.990807 11 6 0 5.245890 7.410102 1.445687 12 6 0 4.925255 5.954460 2.919383 13 6 0 4.394625 7.545905 4.820953 14 6 0 2.881462 7.326749 5.120938 15 6 0 1.987963 8.114128 4.089004 16 6 0 1.181334 7.417126 3.179256 17 6 0 0.431683 8.130702 2.250535 18 6 0 0.407814 9.531065 2.238212 19 6 0 1.238334 10.191104 3.119727 20 6 0 2.024106 9.509916 4.007179 21 6 0 2.527296 7.837083 6.468084 22 6 0 2.183747 7.112151 7.598602 23 6 0 1.746037 5.482869 9.371788 24 6 0 1.628223 6.826765 9.749326 25 6 0 1.266236 7.309710 11.096582 26 6 0 1.077915 6.425114 12.172078 27 6 0 0.734891 6.899753 13.431209 28 6 0 0.573935 8.280093 13.638536 29 6 0 0.762138 9.173531 12.570127 30 6 0 1.104680 8.688889 11.315139 31 6 0 0.219894 8.773618 14.936510 32 1 0 5.470791 7.870324 0.493481 33 1 0 4.806500 5.042085 3.484505 34 1 0 1.164763 6.335615 3.135259 35 1 0 -0.299247 10.040814 1.586515 36 1 0 2.528407 8.913235 6.597275 37 1 0 1.592501 4.604683 9.982306 38 1 0 1.202368 5.356432 12.036836 39 1 0 0.592325 6.210237 14.255649 40 1 0 0.638459 10.238814 12.730194 41 1 0 1.250710 9.372633 10.487646 42 1 0 4.647968 8.594861 4.955442 43 1 0 4.965954 6.936469 5.525541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148522 0.000000 3 F 5.717565 5.466425 0.000000 4 O 2.825992 4.967618 4.271612 0.000000 5 H 2.808051 4.495711 4.602767 0.968864 0.000000 6 N 6.856986 5.756611 5.697129 4.234756 4.856381 7 N 6.547524 5.474408 3.694530 4.042384 4.721514 8 N 5.319386 5.521377 3.770867 2.878337 3.680798 9 N 2.616281 7.702506 4.777273 4.227952 4.256893 10 N 9.385314 14.710618 11.616822 11.772608 11.666502 11 C 7.298498 5.591765 4.943149 4.637872 5.259942 12 C 5.576538 5.687081 5.049216 3.067522 3.807971 13 C 4.280103 5.855241 3.023973 2.364312 3.219628 14 C 3.363845 4.937781 2.873927 1.421053 1.963169 15 C 4.591081 3.634415 2.379413 2.479457 2.552932 16 C 5.107182 2.355899 3.649301 2.805486 2.529556 17 C 6.399177 1.352381 4.114704 4.195798 3.862600 18 C 7.140669 2.380112 3.650317 5.091680 4.869490 19 C 6.769314 3.616910 2.380694 4.889634 4.854616 20 C 5.603944 4.095303 1.375424 3.784394 3.907906 21 C 2.833704 5.851967 2.899752 2.407747 2.687367 22 C 1.792589 6.716475 4.213064 2.887263 2.983692 23 C 1.704292 8.484847 6.654440 4.477809 4.390960 24 C 2.575607 8.615723 6.109863 4.933615 4.885101 25 C 4.012632 9.845071 7.107106 6.396312 6.324676 26 C 4.706062 10.927661 8.468491 7.351762 7.246488 27 C 6.087632 12.106435 9.480426 8.693540 8.581025 28 C 6.797826 12.316409 9.330835 9.185082 9.090545 29 C 6.343435 11.372424 8.117282 8.445868 8.380567 30 C 5.031789 10.112592 6.916738 7.059065 7.009570 31 C 8.225174 13.628432 10.574407 10.612505 10.510894 32 H 8.349023 5.899885 5.523099 5.656706 6.220967 33 H 5.002355 6.058285 5.635976 2.759866 3.489409 34 H 4.812701 2.562132 4.546859 2.454071 2.028913 35 H 8.131557 2.608369 4.554285 6.134382 5.850247 36 H 3.779852 6.131336 2.227308 3.386207 3.646687 37 H 2.435209 9.257881 7.722400 5.253452 5.123057 38 H 4.415364 10.963430 8.858628 7.198284 7.079012 39 H 6.772984 12.963082 10.508133 9.478308 9.349564 40 H 7.177390 11.726318 8.242052 9.073480 9.022024 41 H 4.984738 9.441117 5.972833 6.625652 6.609656 42 H 4.950105 6.246051 2.355010 3.315150 4.079618 43 H 3.903876 6.753346 3.906424 2.546252 3.487035 6 7 8 9 10 6 N 0.000000 7 N 2.271838 0.000000 8 N 2.198647 1.363688 0.000000 9 N 8.049689 6.982984 6.054765 0.000000 10 N 15.615176 14.421104 13.568630 7.627512 0.000000 11 C 1.365143 1.323774 2.092171 8.062353 15.585364 12 C 1.322529 2.219100 1.353758 6.822393 14.358003 13 C 3.612544 2.446518 1.448403 4.683189 12.137805 14 C 4.391494 3.432498 2.507453 3.796563 11.413200 15 C 4.559303 3.367343 2.991309 4.688870 12.124372 16 C 4.546287 3.908458 3.599433 5.628893 12.991526 17 C 5.268757 4.541545 4.596784 6.677509 13.788810 18 C 5.978218 4.774380 5.097873 6.925197 13.765468 19 C 5.938131 4.298558 4.646841 6.192613 12.977160 20 C 5.276891 3.572223 3.634082 5.083638 12.169491 21 C 5.816512 4.652961 3.797571 2.387913 9.960000 22 C 6.779159 5.883508 4.869326 1.343457 8.930069 23 C 8.504387 8.025075 6.843277 2.312878 7.792278 24 C 8.910745 8.072632 7.028268 1.347994 6.880265 25 C 10.333946 9.380151 8.392073 2.446207 5.404207 26 C 11.331014 10.548626 9.481529 3.731036 4.842220 27 C 12.651012 11.771155 10.749702 4.874931 3.516282 28 C 13.064594 11.958611 11.053548 5.079763 2.596638 29 C 12.216005 10.946299 10.139582 4.229063 3.519907 30 C 10.845951 9.624397 8.787570 2.841046 4.844684 31 C 14.470094 13.311126 12.437298 6.480914 1.163583 32 H 2.155815 2.101959 3.134705 9.019013 16.508780 33 H 2.151051 3.246017 2.139599 6.602070 14.043922 34 H 4.347530 4.250949 3.709640 5.831220 13.222555 35 H 6.819898 5.675276 6.109665 7.845964 14.432256 36 H 6.330578 4.816273 4.216432 2.561316 9.749152 37 H 9.220530 8.921268 7.688650 3.348638 7.728497 38 H 11.175869 10.607895 9.456217 4.089413 5.640446 39 H 13.445906 12.674553 11.605849 5.838156 3.496499 40 H 12.714147 11.290058 10.589378 4.865401 3.502267 41 H 10.255886 8.880815 8.148742 2.476115 5.662408 42 H 4.216914 2.502021 2.055174 4.795142 12.014641 43 H 3.994269 3.239542 2.082045 4.546174 11.826357 11 12 13 14 15 11 C 0.000000 12 C 2.096063 0.000000 13 C 3.483607 2.535791 0.000000 14 C 4.370919 3.302591 1.558102 0.000000 15 C 4.254041 3.828821 2.578885 1.575816 0.000000 16 C 4.418815 4.027887 3.610678 2.582390 1.401465 17 C 4.933926 5.037418 4.759616 3.858365 2.408787 18 C 5.341681 5.802015 5.148405 4.391817 2.816028 19 C 5.157217 5.619847 4.455718 3.861250 2.411487 20 C 4.620645 4.716062 3.184168 2.596486 1.398652 21 C 5.726913 4.678435 2.506938 1.483468 2.455128 22 C 6.879234 5.545377 3.576515 2.582959 3.655074 23 C 8.876163 7.208561 5.655195 4.770619 5.906763 24 C 9.076244 7.634098 5.697280 4.821054 5.816008 25 C 10.439708 9.060447 7.016133 6.190118 7.090424 26 C 11.549791 10.031744 8.142221 7.333778 8.307649 27 C 12.816485 11.355668 9.378042 8.593642 9.503772 28 C 13.086238 11.800118 9.637762 8.875980 9.655080 29 C 12.122989 10.992307 8.711705 7.961944 8.634490 30 C 10.779193 9.620947 7.369165 6.586388 7.302572 31 C 14.461055 13.209823 11.011818 10.272430 11.010421 32 H 1.081240 3.138972 4.471062 5.330428 5.011718 33 H 3.155526 1.079765 2.867900 3.406372 4.212721 34 H 4.545852 3.785920 3.839060 2.805767 2.179541 35 H 6.139138 6.765371 6.222427 5.474962 3.899474 36 H 6.015229 5.293970 2.916792 2.195713 2.687391 37 H 9.700077 7.925530 6.568276 5.718738 6.870488 38 H 11.521288 9.866381 8.188606 7.384521 8.449265 39 H 13.681757 12.138807 10.259385 9.483127 10.437110 40 H 12.512799 11.531883 9.160602 8.450560 9.000312 41 H 10.078195 9.081013 6.732944 5.970473 6.562773 42 H 3.752272 3.345764 1.087464 2.180835 2.838564 43 H 4.116783 2.785329 1.092828 2.158964 3.509836 16 17 18 19 20 16 C 0.000000 17 C 1.390571 0.000000 18 C 2.439802 1.400621 0.000000 19 C 2.775202 2.377276 1.379306 0.000000 20 C 2.403225 2.742963 2.396267 1.367123 0.000000 21 C 3.578319 4.718636 5.025296 4.291192 3.017884 22 C 4.541857 5.719178 6.143197 5.516709 4.321236 23 C 6.512119 7.710434 8.310634 7.843054 6.713677 24 C 6.611661 7.704792 8.075857 7.444620 6.350454 25 C 7.918510 8.923175 9.172896 8.481357 7.461561 26 C 9.047963 10.087798 10.429653 9.805787 8.779342 27 C 10.274703 11.252317 11.502781 10.835732 9.863435 28 C 10.512382 11.389870 11.469957 10.711616 9.817255 29 C 9.562904 10.377412 10.344170 9.516946 8.661973 30 C 8.235038 9.106676 9.142510 8.333024 7.411188 31 C 11.874235 12.704022 12.722257 11.944992 11.101693 32 H 5.081163 5.342999 5.606771 5.495169 5.187869 33 H 4.344632 5.495567 6.407232 6.275131 5.289274 34 H 1.082533 2.131309 3.404198 3.856222 3.402191 35 H 3.407738 2.150281 1.088342 2.176576 3.396975 36 H 3.966838 4.889045 4.886723 3.923082 2.705354 37 H 7.372950 8.576747 9.254389 8.855988 7.742721 38 H 9.094154 10.201090 10.680446 10.143480 9.077559 39 H 11.157509 12.158814 12.469192 11.843707 10.861354 40 H 9.973819 10.691593 10.518356 9.629289 8.862409 41 H 7.565804 8.370376 8.293898 7.413250 6.527896 42 H 4.069331 5.030808 5.122375 4.188490 2.936185 43 H 4.478776 5.719394 6.189919 5.502340 4.193152 21 22 23 24 25 21 C 0.000000 22 C 1.386227 0.000000 23 C 3.818925 2.447516 0.000000 24 C 3.549031 2.239568 1.400882 0.000000 25 C 4.826115 3.621701 2.557825 1.476269 0.000000 26 C 6.052265 4.755162 3.029164 2.516722 1.405228 27 C 7.250959 6.013618 4.416885 3.789411 2.429172 28 C 7.444949 6.358961 5.234827 4.283648 2.807571 29 C 6.491286 5.566535 4.981807 3.770189 2.428843 30 C 5.122827 4.178892 3.803487 2.488649 1.405703 31 C 8.826973 7.775737 6.642610 5.716687 4.240626 32 H 6.660417 7.865255 9.919580 10.075962 11.420084 33 H 4.680655 5.299981 6.649874 7.248069 8.695936 34 H 3.901106 4.643573 6.321341 6.648451 8.021335 35 H 6.056029 7.133549 9.250326 8.982023 10.017536 36 H 1.083879 2.089342 4.480785 3.885758 4.940459 37 H 4.865389 3.509845 1.080517 2.234548 2.943676 38 H 6.238595 4.872738 2.722874 2.752442 2.168744 39 H 8.187607 6.903792 5.070721 4.664777 3.412141 40 H 6.967786 6.204609 5.926604 4.637595 3.412103 41 H 4.488259 3.785091 4.076856 2.677513 2.150976 42 H 2.712851 3.906035 6.132684 5.935178 7.127505 43 H 2.765239 3.474064 5.222493 5.384500 6.698038 26 27 28 29 30 26 C 0.000000 27 C 1.388653 0.000000 28 C 2.417735 1.405073 0.000000 29 C 2.794987 2.431516 1.405400 0.000000 30 C 2.420689 2.795622 2.418052 1.388239 0.000000 31 C 3.727433 2.458155 1.433056 2.460433 3.728854 32 H 12.560876 13.811429 14.033516 13.027476 11.697917 33 H 9.554530 10.907147 11.467504 10.769133 9.397951 34 H 9.037680 10.320350 10.698079 9.860659 8.511871 35 H 11.270493 12.297662 12.211216 11.068805 9.921938 36 H 6.274799 7.346663 7.334861 6.233973 4.933110 37 H 2.893764 4.230576 5.283383 5.316078 4.323789 38 H 1.084370 2.131818 3.392368 3.879232 3.411107 39 H 2.150172 1.084186 2.159970 3.413346 3.879797 40 H 3.879294 3.413217 2.160055 1.084319 2.149886 41 H 3.399271 3.878888 3.402907 2.148272 1.083318 42 H 8.338640 9.488108 9.596507 8.568428 7.280761 43 H 7.717175 8.966762 9.322867 8.503100 7.176340 31 32 33 34 35 31 C 0.000000 32 H 15.394446 0.000000 33 H 12.888356 4.169705 0.000000 34 H 12.087438 5.279792 3.880392 0.000000 35 H 13.420047 6.260917 7.393126 4.274392 0.000000 36 H 8.653992 6.855770 5.464874 4.526500 5.863001 37 H 6.618777 10.758408 7.262405 7.075390 10.179368 38 H 4.588085 12.561375 9.286063 8.955350 11.550216 39 H 2.678284 14.695326 11.625033 11.135820 13.265564 40 H 2.681385 13.367810 11.395672 10.371825 11.184815 41 H 4.605843 10.952139 8.968906 7.955405 9.059744 42 H 10.920692 4.594680 3.848507 4.533209 6.157547 43 H 10.698904 5.142818 2.789255 4.530290 7.271535 36 37 38 39 40 36 H 0.000000 37 H 5.558595 0.000000 38 H 6.633103 2.222257 0.000000 39 H 8.348971 4.673288 2.454438 0.000000 40 H 6.552997 6.340704 4.963506 4.307967 0.000000 41 H 4.120503 4.806823 4.304904 4.963071 2.480755 42 H 2.699911 7.108218 8.515029 10.422501 8.900872 43 H 3.316301 6.056415 7.684925 9.791365 9.029935 41 42 43 41 H 0.000000 42 H 6.538469 0.000000 43 H 6.660362 1.782243 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101290 0.0577644 0.0546154 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1917597957 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000365 -0.000189 0.000092 Rot= 1.000000 0.000003 -0.000001 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3228 1147. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000697 -0.000001758 0.000002546 2 9 -0.000000091 0.000000070 0.000000278 3 9 0.000002247 0.000000736 0.000002877 4 8 -0.000004210 -0.000006279 0.000000001 5 1 0.000003079 0.000001108 0.000000396 6 7 -0.000002324 -0.000000866 -0.000000319 7 7 0.000001969 -0.000001318 -0.000001995 8 7 -0.000003615 -0.000000397 0.000001527 9 7 0.000000219 -0.000001986 0.000000544 10 7 0.000001221 -0.000000019 0.000001413 11 6 -0.000000193 0.000004519 -0.000001536 12 6 0.000003023 -0.000000299 -0.000001617 13 6 0.000000049 -0.000002960 0.000001489 14 6 -0.000005436 0.000013376 -0.000005366 15 6 0.000005951 -0.000008604 0.000005045 16 6 -0.000000028 0.000003454 -0.000001877 17 6 -0.000001665 -0.000000368 -0.000001001 18 6 -0.000001098 -0.000000050 -0.000000208 19 6 0.000001591 0.000000895 0.000003280 20 6 -0.000005092 0.000000396 -0.000005580 21 6 -0.000000369 -0.000003262 0.000001531 22 6 0.000002192 0.000003665 -0.000001949 23 6 0.000001230 -0.000000726 -0.000002676 24 6 -0.000000402 0.000001919 0.000001540 25 6 0.000000242 -0.000000401 0.000000897 26 6 0.000000968 -0.000001218 -0.000002395 27 6 0.000000181 0.000000458 0.000002541 28 6 0.000001139 -0.000001115 0.000000386 29 6 0.000000386 0.000001099 0.000000409 30 6 0.000001229 -0.000001369 -0.000000277 31 6 0.000000047 -0.000001509 -0.000001093 32 1 -0.000000747 0.000000263 -0.000000479 33 1 -0.000000618 0.000001527 0.000000447 34 1 -0.000000949 0.000000562 0.000001605 35 1 -0.000000852 -0.000000278 0.000000411 36 1 -0.000001169 0.000000570 -0.000000675 37 1 0.000000593 -0.000000210 -0.000000435 38 1 0.000000136 0.000000313 0.000000427 39 1 0.000000855 -0.000000175 -0.000000296 40 1 0.000000670 -0.000000946 0.000000265 41 1 0.000000244 -0.000000226 0.000000221 42 1 -0.000000156 0.000000181 -0.000000489 43 1 0.000000250 0.000001229 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013376 RMS 0.000002386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007084 RMS 0.000001048 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= -2.08D-09 DEPred=-1.65D-09 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.11D-03 DXMaxT set to 9.26D-02 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00295 0.00438 0.00940 0.01086 Eigenvalues --- 0.01266 0.01461 0.01503 0.01619 0.01733 Eigenvalues --- 0.01754 0.01777 0.01947 0.02012 0.02018 Eigenvalues --- 0.02042 0.02083 0.02088 0.02126 0.02130 Eigenvalues --- 0.02148 0.02158 0.02165 0.02176 0.02222 Eigenvalues --- 0.02251 0.02302 0.02326 0.02420 0.02448 Eigenvalues --- 0.02488 0.02802 0.03572 0.04454 0.04730 Eigenvalues --- 0.05515 0.06321 0.06598 0.06976 0.07836 Eigenvalues --- 0.07985 0.08056 0.09562 0.12815 0.13525 Eigenvalues --- 0.15699 0.15806 0.15984 0.15988 0.16001 Eigenvalues --- 0.16002 0.16008 0.16008 0.16055 0.16182 Eigenvalues --- 0.16673 0.17696 0.20242 0.21759 0.22108 Eigenvalues --- 0.22877 0.23085 0.23604 0.23769 0.23914 Eigenvalues --- 0.24004 0.24071 0.24395 0.24936 0.25003 Eigenvalues --- 0.25041 0.25108 0.25497 0.25786 0.25879 Eigenvalues --- 0.26575 0.28296 0.31503 0.32957 0.33877 Eigenvalues --- 0.34430 0.34851 0.35004 0.35085 0.35340 Eigenvalues --- 0.35386 0.35396 0.35505 0.35568 0.35687 Eigenvalues --- 0.35917 0.35957 0.36472 0.38091 0.38725 Eigenvalues --- 0.39106 0.40398 0.41236 0.41517 0.41916 Eigenvalues --- 0.42931 0.43532 0.44094 0.44818 0.45234 Eigenvalues --- 0.45344 0.45953 0.46072 0.46375 0.48354 Eigenvalues --- 0.48893 0.50048 0.50589 0.50961 0.51636 Eigenvalues --- 0.52781 0.53510 0.54523 0.54912 0.55607 Eigenvalues --- 0.59600 0.65706 1.25753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.98697610D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.00529 -1.00529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033994 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38750 0.00000 0.00001 -0.00000 0.00001 3.38751 R2 3.22064 -0.00000 0.00001 -0.00001 0.00000 3.22065 R3 2.55563 -0.00000 -0.00001 0.00000 -0.00000 2.55563 R4 2.59917 0.00000 0.00002 0.00000 0.00002 2.59919 R5 1.83089 -0.00000 -0.00001 -0.00000 -0.00001 1.83088 R6 2.68540 0.00001 -0.00000 0.00001 0.00000 2.68541 R7 2.57975 0.00000 -0.00000 0.00000 0.00000 2.57975 R8 2.49922 0.00000 -0.00001 0.00000 -0.00000 2.49921 R9 2.57700 0.00000 -0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 -0.00000 0.00001 -0.00000 0.00000 2.55824 R12 2.73708 0.00000 -0.00001 0.00001 -0.00000 2.73708 R13 2.53877 0.00000 -0.00000 0.00000 -0.00000 2.53876 R14 2.54734 0.00000 -0.00000 0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 -0.00000 0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 -0.00000 -0.00000 -0.00000 2.04046 R18 2.94439 0.00000 -0.00000 0.00000 -0.00000 2.94438 R19 2.05501 -0.00000 -0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 -0.00000 0.00000 -0.00000 2.06514 R21 2.97786 -0.00001 0.00002 -0.00002 -0.00000 2.97786 R22 2.80335 0.00000 0.00001 -0.00000 0.00001 2.80335 R23 2.64839 -0.00000 -0.00000 -0.00000 -0.00000 2.64838 R24 2.64307 0.00000 -0.00001 0.00000 -0.00000 2.64307 R25 2.62780 0.00000 0.00000 -0.00000 0.00000 2.62780 R26 2.04569 -0.00000 -0.00000 0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00001 -0.00000 0.00001 2.64679 R28 2.60651 0.00000 0.00000 0.00000 0.00000 2.60651 R29 2.05667 -0.00000 -0.00000 0.00000 -0.00000 2.05667 R30 2.58349 -0.00000 -0.00001 0.00000 -0.00001 2.58348 R31 2.61959 -0.00000 -0.00000 0.00000 -0.00000 2.61959 R32 2.04823 0.00000 -0.00000 0.00000 -0.00000 2.04823 R33 2.64728 0.00000 -0.00000 0.00000 -0.00000 2.64728 R34 2.04188 -0.00000 -0.00000 0.00000 -0.00000 2.04188 R35 2.78974 0.00000 0.00001 -0.00000 0.00001 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00001 -0.00000 0.00000 2.65640 R38 2.62417 0.00000 -0.00000 0.00000 -0.00000 2.62417 R39 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 0.00000 2.65520 R41 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 -0.00001 0.00000 -0.00001 2.70808 R44 2.62339 0.00000 -0.00000 0.00000 -0.00000 2.62339 R45 2.04907 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 -0.00000 0.00000 -0.00000 2.04717 A1 1.54990 0.00000 -0.00000 0.00000 -0.00000 1.54990 A2 1.90220 -0.00000 0.00001 -0.00000 0.00000 1.90220 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78434 0.00000 -0.00000 0.00001 0.00001 1.78435 A5 1.91102 -0.00000 -0.00000 -0.00000 -0.00001 1.91102 A6 2.10989 -0.00000 -0.00000 0.00000 -0.00000 2.10988 A7 2.26195 0.00000 0.00001 0.00000 0.00001 2.26195 A8 1.96578 0.00000 0.00000 0.00000 0.00001 1.96579 A9 2.01257 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00001 -0.00000 0.00001 2.14960 A11 2.12100 0.00000 -0.00001 0.00001 -0.00000 2.12100 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21361 0.00000 -0.00000 0.00001 0.00000 2.21361 A14 2.14150 -0.00000 0.00000 -0.00001 -0.00000 2.14149 A15 1.97179 0.00000 -0.00000 0.00001 0.00000 1.97179 A16 1.87490 -0.00000 0.00001 -0.00001 -0.00000 1.87490 A17 1.90646 0.00000 0.00000 0.00001 0.00001 1.90647 A18 1.91571 -0.00000 0.00000 -0.00001 -0.00001 1.91570 A19 1.88089 -0.00000 -0.00002 0.00001 -0.00000 1.88089 A20 1.91388 -0.00000 0.00000 -0.00001 -0.00000 1.91387 A21 1.83184 0.00000 -0.00001 0.00000 -0.00000 1.83184 A22 1.94693 -0.00000 -0.00000 0.00000 0.00000 1.94693 A23 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A24 1.93295 -0.00000 0.00001 0.00000 0.00001 1.93296 A25 1.93725 -0.00000 0.00002 -0.00001 0.00001 1.93726 A26 1.86233 0.00000 -0.00002 0.00001 -0.00001 1.86232 A27 2.09779 0.00000 -0.00001 0.00001 -0.00000 2.09779 A28 2.12034 -0.00000 0.00001 -0.00000 0.00000 2.12035 A29 2.06373 -0.00000 0.00001 -0.00001 -0.00000 2.06373 A30 2.08130 0.00000 -0.00000 0.00000 0.00000 2.08130 A31 2.13183 -0.00000 -0.00001 0.00000 -0.00001 2.13182 A32 2.06834 0.00000 0.00001 -0.00000 0.00001 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 0.00000 2.06609 A34 2.08834 0.00000 -0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 -0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 -0.00000 0.00000 0.00000 0.00000 2.05168 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 -0.00000 0.00000 0.00000 2.15286 A39 2.12059 -0.00000 0.00000 -0.00001 -0.00000 2.12059 A40 2.06164 -0.00000 0.00000 -0.00001 -0.00000 2.06164 A41 2.10256 0.00000 -0.00000 -0.00000 -0.00000 2.10255 A42 2.11808 0.00000 0.00000 0.00001 0.00001 2.11808 A43 2.23936 0.00000 -0.00001 0.00001 -0.00000 2.23936 A44 2.03707 -0.00000 -0.00000 -0.00001 -0.00001 2.03706 A45 2.00675 -0.00000 0.00001 -0.00001 0.00001 2.00676 A46 1.95978 -0.00000 -0.00000 -0.00000 -0.00000 1.95978 A47 2.19258 0.00000 -0.00000 0.00000 0.00000 2.19258 A48 2.12989 0.00000 0.00000 0.00000 0.00000 2.12989 A49 1.94979 0.00000 -0.00000 0.00000 0.00000 1.94979 A50 2.09961 -0.00000 -0.00000 -0.00000 -0.00001 2.09960 A51 2.23377 -0.00000 0.00000 0.00000 0.00001 2.23377 A52 1.99946 -0.00000 0.00000 -0.00001 -0.00000 1.99946 A53 2.09366 0.00000 -0.00000 0.00000 -0.00000 2.09366 A54 2.19002 0.00000 0.00000 0.00000 0.00000 2.19002 A55 2.12397 0.00000 0.00001 0.00000 0.00001 2.12398 A56 2.08408 -0.00000 -0.00000 -0.00000 -0.00001 2.08407 A57 2.07513 -0.00000 -0.00000 0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 0.00000 2.10820 A59 2.10547 0.00000 0.00000 0.00000 0.00001 2.10548 A60 2.06950 -0.00000 -0.00001 -0.00000 -0.00001 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 0.00000 2.09194 A62 2.09972 0.00000 -0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 -0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 -0.00000 0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 0.00000 2.09250 A68 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A69 2.09968 0.00000 -0.00000 0.00000 -0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 -0.00000 0.00000 -0.00000 2.07715 A72 2.09839 -0.00000 0.00000 -0.00000 -0.00000 2.09839 A73 3.14054 0.00000 -0.00001 0.00000 -0.00000 3.14054 A74 3.14143 0.00000 -0.00002 0.00002 -0.00000 3.14142 D1 -0.00535 0.00000 -0.00001 0.00002 0.00001 -0.00534 D2 3.09032 0.00000 -0.00002 0.00002 0.00000 3.09033 D3 -0.00091 -0.00000 0.00002 -0.00002 -0.00000 -0.00092 D4 3.13363 0.00000 0.00006 0.00000 0.00006 3.13369 D5 -2.91530 -0.00000 -0.00012 0.00004 -0.00008 -2.91538 D6 -0.82116 -0.00000 -0.00012 0.00005 -0.00007 -0.82123 D7 1.26461 0.00000 -0.00014 0.00005 -0.00009 1.26453 D8 0.00271 -0.00000 0.00001 -0.00006 -0.00005 0.00266 D9 3.13726 -0.00000 0.00001 -0.00002 -0.00001 3.13725 D10 -0.00453 0.00000 -0.00002 0.00008 0.00005 -0.00448 D11 3.13497 -0.00000 0.00000 0.00001 0.00001 3.13498 D12 -0.00305 0.00000 -0.00002 0.00003 0.00001 -0.00304 D13 -3.11969 0.00000 -0.00002 0.00001 -0.00001 -3.11970 D14 0.00019 -0.00000 0.00000 0.00002 0.00002 0.00021 D15 -3.13449 -0.00000 0.00001 -0.00002 -0.00002 -3.13450 D16 0.00504 -0.00000 0.00003 -0.00007 -0.00004 0.00500 D17 -3.13457 -0.00000 0.00000 -0.00001 -0.00000 -3.13457 D18 3.11884 -0.00000 0.00003 -0.00005 -0.00002 3.11883 D19 -0.02076 0.00000 0.00001 0.00001 0.00002 -0.02074 D20 1.79779 -0.00000 -0.00001 -0.00001 -0.00001 1.79778 D21 -0.31747 0.00000 -0.00002 0.00001 -0.00001 -0.31748 D22 -2.39223 0.00000 -0.00003 0.00002 -0.00001 -2.39223 D23 -1.31327 -0.00000 -0.00001 -0.00003 -0.00004 -1.31331 D24 2.85465 -0.00000 -0.00002 -0.00001 -0.00003 2.85461 D25 0.77989 0.00000 -0.00003 -0.00000 -0.00003 0.77986 D26 0.01039 -0.00000 0.00000 -0.00002 -0.00002 0.01037 D27 -3.08717 -0.00000 0.00001 -0.00002 -0.00001 -3.08718 D28 -0.01138 0.00000 0.00001 0.00000 0.00002 -0.01136 D29 3.13951 -0.00000 -0.00002 0.00000 -0.00001 3.13950 D30 1.12479 0.00000 -0.00009 0.00019 0.00010 1.12488 D31 -0.97863 0.00000 -0.00009 0.00018 0.00009 -0.97853 D32 -3.04396 0.00000 -0.00008 0.00018 0.00010 -3.04386 D33 -3.06641 0.00000 -0.00007 0.00017 0.00009 -3.06632 D34 1.11336 0.00000 -0.00007 0.00016 0.00009 1.11345 D35 -0.95197 -0.00000 -0.00006 0.00016 0.00009 -0.95188 D36 -0.98299 0.00000 -0.00008 0.00016 0.00008 -0.98291 D37 -3.08641 -0.00000 -0.00008 0.00016 0.00008 -3.08633 D38 1.13145 -0.00000 -0.00007 0.00015 0.00009 1.13153 D39 -0.04788 -0.00000 0.00003 -0.00000 0.00002 -0.04786 D40 -3.13342 -0.00000 0.00003 -0.00002 0.00002 -3.13340 D41 1.98561 0.00000 0.00002 0.00000 0.00003 1.98564 D42 -1.09992 0.00000 0.00003 -0.00001 0.00002 -1.09990 D43 -2.18725 -0.00000 0.00004 -0.00000 0.00003 -2.18721 D44 1.01040 -0.00000 0.00004 -0.00001 0.00003 1.01043 D45 0.12299 0.00000 0.00003 0.00001 0.00004 0.12304 D46 -3.01244 0.00000 0.00004 0.00001 0.00004 -3.01239 D47 -1.91781 0.00000 0.00002 0.00002 0.00004 -1.91777 D48 1.22994 0.00000 0.00003 0.00001 0.00004 1.22999 D49 2.25779 0.00000 0.00002 0.00002 0.00003 2.25783 D50 -0.87764 0.00000 0.00003 0.00001 0.00004 -0.87760 D51 -3.10786 -0.00000 0.00002 -0.00001 0.00001 -3.10785 D52 -0.03011 0.00000 0.00000 0.00001 0.00001 -0.03010 D53 -0.02052 0.00000 0.00001 0.00000 0.00002 -0.02051 D54 3.05722 0.00000 -0.00000 0.00002 0.00002 3.05724 D55 0.05677 -0.00000 -0.00003 0.00001 -0.00002 0.05674 D56 -3.13050 0.00000 -0.00004 0.00002 -0.00001 -3.13051 D57 -3.02983 -0.00000 -0.00003 0.00000 -0.00003 -3.02986 D58 0.06610 0.00000 -0.00003 0.00001 -0.00002 0.06607 D59 -3.13614 -0.00000 0.00001 -0.00001 0.00001 -3.13613 D60 -0.05513 -0.00000 0.00000 -0.00001 -0.00000 -0.05513 D61 0.06697 -0.00000 0.00003 -0.00002 0.00001 0.06697 D62 -3.13521 -0.00000 0.00002 -0.00003 -0.00001 -3.13521 D63 -3.11829 -0.00000 -0.00001 0.00000 -0.00001 -3.11830 D64 0.08766 0.00000 -0.00002 0.00001 -0.00001 0.08765 D65 0.08464 0.00000 -0.00000 0.00000 0.00000 0.08464 D66 -2.99260 0.00000 -0.00001 0.00002 0.00000 -2.99260 D67 -0.03862 0.00000 -0.00002 0.00001 -0.00001 -0.03863 D68 3.03558 -0.00000 -0.00001 -0.00000 -0.00001 3.03557 D69 3.05858 0.00000 0.00003 -0.00001 0.00002 3.05860 D70 -0.03629 -0.00000 0.00004 -0.00002 0.00002 -0.03627 D71 0.06707 -0.00000 0.00005 -0.00002 0.00003 0.06710 D72 -3.12465 -0.00000 0.00004 -0.00001 0.00003 -3.12463 D73 -3.08060 -0.00000 0.00004 -0.00001 0.00003 -3.08057 D74 0.01087 -0.00000 0.00003 -0.00001 0.00002 0.01089 D75 0.00712 0.00000 -0.00002 0.00001 -0.00001 0.00711 D76 3.13882 0.00000 0.00001 0.00001 0.00002 3.13885 D77 -3.12675 -0.00000 -0.00007 -0.00001 -0.00008 -3.12683 D78 0.00495 -0.00000 -0.00004 -0.00001 -0.00005 0.00491 D79 -3.08445 -0.00000 -0.00051 -0.00007 -0.00058 -3.08503 D80 0.05694 -0.00000 -0.00050 -0.00007 -0.00057 0.05637 D81 0.06752 -0.00000 -0.00054 -0.00007 -0.00061 0.06691 D82 -3.07427 -0.00000 -0.00053 -0.00007 -0.00060 -3.07487 D83 -3.13926 -0.00000 -0.00001 -0.00000 -0.00001 -3.13927 D84 0.00755 -0.00000 -0.00005 -0.00001 -0.00006 0.00749 D85 0.00253 -0.00000 -0.00002 -0.00000 -0.00002 0.00251 D86 -3.13384 -0.00000 -0.00006 -0.00001 -0.00007 -3.13391 D87 3.13948 0.00000 0.00001 0.00000 0.00001 3.13950 D88 -0.00122 0.00000 0.00001 0.00000 0.00001 -0.00121 D89 -0.00230 0.00000 0.00002 0.00000 0.00002 -0.00228 D90 3.14018 0.00000 0.00002 0.00000 0.00002 3.14020 D91 -0.00095 0.00000 0.00001 0.00000 0.00001 -0.00094 D92 -3.14069 -0.00000 -0.00001 -0.00000 -0.00001 -3.14070 D93 3.13553 0.00000 0.00005 0.00001 0.00006 3.13558 D94 -0.00422 0.00000 0.00003 0.00000 0.00004 -0.00418 D95 -0.00090 -0.00000 0.00001 0.00000 0.00001 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 0.00000 3.14152 D97 3.13886 0.00000 0.00002 0.00000 0.00002 3.13888 D98 -0.00191 0.00000 0.00002 0.00000 0.00002 -0.00189 D99 0.00112 0.00000 -0.00001 0.00000 -0.00001 0.00111 D100 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00050 -0.00000 -0.00000 -0.00000 -0.00001 0.00049 D104 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D105 -3.14054 -0.00000 -0.00001 -0.00000 -0.00001 -3.14055 D106 0.00015 -0.00000 -0.00001 -0.00000 -0.00001 0.00014 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002073 0.000006 NO RMS Displacement 0.000340 0.000004 NO Predicted change in Energy=-1.240499D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176929 5.324397 7.730517 2 9 0 -0.345529 7.440380 1.385284 3 9 0 2.915567 10.183462 4.809118 4 8 0 2.686380 5.923021 5.016034 5 1 0 1.735738 5.738074 4.988379 6 7 0 5.237070 6.058947 1.638238 7 7 0 4.965382 8.136498 2.516418 8 7 0 4.761387 7.181274 3.468037 9 7 0 1.865028 7.709828 8.758797 10 7 0 -0.067777 9.173278 15.990770 11 6 0 5.245860 7.410410 1.445667 12 6 0 4.925318 5.954638 2.919257 13 6 0 4.394628 7.545921 4.820955 14 6 0 2.881476 7.326705 5.120946 15 6 0 1.987933 8.114027 4.089007 16 6 0 1.181306 7.416973 3.179298 17 6 0 0.431622 8.130495 2.250562 18 6 0 0.407716 9.530859 2.238194 19 6 0 1.238231 10.190953 3.119676 20 6 0 2.024025 9.509813 4.007141 21 6 0 2.527277 7.837049 6.468083 22 6 0 2.183797 7.112118 7.598623 23 6 0 1.746243 5.482850 9.371865 24 6 0 1.628278 6.826746 9.749353 25 6 0 1.266247 7.309706 11.096595 26 6 0 1.077327 6.425088 12.171968 27 6 0 0.734289 6.899752 13.431084 28 6 0 0.573915 8.280144 13.638524 29 6 0 0.762701 9.173604 12.570235 30 6 0 1.105252 8.688935 11.315262 31 6 0 0.219864 8.773694 14.936483 32 1 0 5.470717 7.870719 0.493493 33 1 0 4.806616 5.042216 3.484310 34 1 0 1.164765 6.335460 3.135351 35 1 0 -0.299371 10.040566 1.586493 36 1 0 2.528300 8.913205 6.597236 37 1 0 1.592853 4.604666 9.982421 38 1 0 1.201271 5.356360 12.036638 39 1 0 0.591252 6.210215 14.255424 40 1 0 0.639469 10.238926 12.730386 41 1 0 1.251727 9.372697 10.487863 42 1 0 4.647942 8.594873 4.955515 43 1 0 4.965980 6.936455 5.525497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148578 0.000000 3 F 5.717576 5.466432 0.000000 4 O 2.826006 4.967614 4.271615 0.000000 5 H 2.808043 4.495754 4.602782 0.968860 0.000000 6 N 6.857105 5.756540 5.696971 4.234855 4.856513 7 N 6.547536 5.474470 3.694358 4.042452 4.721613 8 N 5.319413 5.521376 3.770767 2.878394 3.680872 9 N 2.616281 7.702457 4.777286 4.227951 4.256828 10 N 9.385327 14.710551 11.616805 11.772611 11.666444 11 C 7.298571 5.591795 4.942963 4.637972 5.260082 12 C 5.576654 5.687032 5.049121 3.067624 3.808095 13 C 4.280060 5.855259 3.023969 2.364312 3.219633 14 C 3.363850 4.937778 2.873927 1.421055 1.963170 15 C 4.591117 3.634414 2.379417 2.479458 2.552964 16 C 5.107225 2.355898 3.649306 2.805484 2.529599 17 C 6.399234 1.352379 4.114713 4.195796 3.862646 18 C 7.140733 2.380113 3.650323 5.091679 4.869536 19 C 6.769371 3.616913 2.380698 4.889637 4.854657 20 C 5.603983 4.095299 1.375433 3.784396 3.907934 21 C 2.833709 5.851940 2.899756 2.407750 2.687332 22 C 1.792594 6.716459 4.213072 2.887266 2.983643 23 C 1.704294 8.484863 6.654452 4.477820 4.390922 24 C 2.575610 8.615689 6.109875 4.933620 4.885041 25 C 4.012640 9.845022 7.107116 6.396319 6.324615 26 C 4.706073 10.927391 8.468534 7.351769 7.246340 27 C 6.087645 12.106180 9.480455 8.693546 8.580890 28 C 6.797841 12.316349 9.330829 9.185089 9.090487 29 C 6.343446 11.372571 8.117240 8.445874 8.380585 30 C 5.031800 10.112770 6.916702 7.059074 7.009604 31 C 8.225187 13.628367 10.574393 10.612509 10.510834 32 H 8.349091 5.899933 5.522879 5.656804 6.221112 33 H 5.002515 6.058193 5.635920 2.759963 3.489517 34 H 4.812720 2.562142 4.546858 2.454054 2.028938 35 H 8.131627 2.608368 4.554290 6.134381 5.850293 36 H 3.779858 6.131276 2.227307 3.386205 3.646646 37 H 2.435206 9.257935 7.722409 5.253462 5.123035 38 H 4.415383 10.962986 8.858711 7.198301 7.078794 39 H 6.772995 12.962691 10.508180 9.478311 9.349380 40 H 7.177400 11.726611 8.241977 9.073484 9.022092 41 H 4.984746 9.441505 5.972759 6.625662 6.609771 42 H 4.950005 6.246131 2.355031 3.315144 4.079621 43 H 3.903800 6.753328 3.906463 2.546209 3.486987 6 7 8 9 10 6 N 0.000000 7 N 2.271835 0.000000 8 N 2.198649 1.363689 0.000000 9 N 8.049747 6.982946 6.054783 0.000000 10 N 15.615237 14.421019 13.568631 7.627507 0.000000 11 C 1.365143 1.323774 2.092176 8.062353 15.585328 12 C 1.322527 2.219098 1.353761 6.822484 14.358102 13 C 3.612545 2.446515 1.448401 4.683198 12.137797 14 C 4.391502 3.432492 2.507454 3.796565 11.413194 15 C 4.559223 3.367306 2.991268 4.688861 12.124352 16 C 4.546243 3.908499 3.599432 5.628858 12.991483 17 C 5.268641 4.541552 4.596752 6.677479 13.788768 18 C 5.978025 4.774304 5.097796 6.925184 13.765439 19 C 5.937916 4.298414 4.646736 6.192619 12.977149 20 C 5.276726 3.572091 3.633990 5.083646 12.169481 21 C 5.816530 4.652922 3.797573 2.387913 9.959989 22 C 6.779220 5.883484 4.869342 1.343456 8.930067 23 C 8.504513 8.025077 6.843312 2.312876 7.792293 24 C 8.910840 8.072612 7.028299 1.347993 6.880269 25 C 10.334038 9.380119 8.392103 2.446209 5.404208 26 C 11.331239 10.548723 9.481694 3.731055 4.842217 27 C 12.651214 11.771221 10.749841 4.874943 3.516279 28 C 13.064669 11.958548 11.053562 5.079761 2.596636 29 C 12.215957 10.946112 10.139471 4.229046 3.519908 30 C 10.845900 9.624212 8.787452 2.841026 4.844684 31 C 14.470159 13.311047 12.437302 6.480909 1.163583 32 H 2.155818 2.101957 3.134708 9.018986 16.508700 33 H 2.151049 3.246014 2.139598 6.602219 14.044106 34 H 4.347582 4.251060 3.709686 5.831157 13.222487 35 H 6.819688 5.675197 6.109585 7.845948 14.432222 36 H 6.330552 4.816194 4.216415 2.561325 9.749140 37 H 9.220663 8.921267 7.688674 3.348637 7.728529 38 H 11.176225 10.608124 9.456514 4.089453 5.640434 39 H 13.446185 12.674694 11.606063 5.838173 3.496496 40 H 12.714004 11.289769 10.589171 4.865373 3.502272 41 H 10.255718 8.880505 8.148497 2.476074 5.662407 42 H 4.216908 2.502014 2.055169 4.795087 12.014550 43 H 3.994282 3.239547 2.082051 4.546233 11.826413 11 12 13 14 15 11 C 0.000000 12 C 2.096065 0.000000 13 C 3.483608 2.535797 0.000000 14 C 4.370926 3.302620 1.558101 0.000000 15 C 4.253988 3.828774 2.578890 1.575815 0.000000 16 C 4.418837 4.027862 3.610693 2.582388 1.401465 17 C 4.933889 5.037341 4.759628 3.858363 2.408787 18 C 5.341539 5.801891 5.148408 4.391816 2.816027 19 C 5.157016 5.619710 4.455714 3.861250 2.411488 20 C 4.620483 4.715958 3.184168 2.596487 1.398651 21 C 5.726899 4.678487 2.506947 1.483470 2.455119 22 C 6.879249 5.545463 3.576506 2.582960 3.655077 23 C 8.876228 7.208693 5.655173 4.770625 5.906784 24 C 9.076274 7.634216 5.697281 4.821059 5.816008 25 C 10.439726 9.060567 7.016140 6.190124 7.090420 26 C 11.549937 10.032000 8.142367 7.333810 8.307585 27 C 12.816601 11.355901 9.378163 8.593666 9.503709 28 C 13.086224 11.800227 9.637762 8.875979 9.655066 29 C 12.122853 10.992293 8.711578 7.961918 8.634531 30 C 10.779062 9.620925 7.369023 6.586364 7.302630 31 C 14.461026 13.209924 11.011811 10.272425 11.010402 32 H 1.081240 3.138974 4.471061 5.330426 5.011657 33 H 3.155526 1.079764 2.867907 3.406411 4.212678 34 H 4.545974 3.785958 3.839074 2.805753 2.179533 35 H 6.138985 6.765238 6.222429 5.474960 3.899473 36 H 6.015163 5.293991 2.916817 2.195711 2.687358 37 H 9.700146 7.925657 6.568231 5.718740 6.870519 38 H 11.521566 9.866767 8.188882 7.384588 8.449165 39 H 13.681949 12.139116 10.259581 9.483162 10.437014 40 H 12.512563 11.531777 9.160382 8.450515 9.000388 41 H 10.077945 9.080870 6.732666 5.970423 6.562896 42 H 3.752265 3.345762 1.087463 2.180830 2.838608 43 H 4.116792 2.785337 1.092827 2.158962 3.509836 16 17 18 19 20 16 C 0.000000 17 C 1.390571 0.000000 18 C 2.439802 1.400624 0.000000 19 C 2.775204 2.377281 1.379308 0.000000 20 C 2.403223 2.742961 2.396262 1.367120 0.000000 21 C 3.578297 4.718618 5.025285 4.291192 3.017886 22 C 4.541845 5.719175 6.143205 5.516727 4.321251 23 C 6.512133 7.710461 8.310674 7.843097 6.713707 24 C 6.611639 7.704778 8.075860 7.444638 6.350470 25 C 7.918480 8.923149 9.172888 8.481368 7.461572 26 C 9.047804 10.087598 10.429480 9.805693 8.779303 27 C 10.274554 11.252129 11.502616 10.835640 9.863394 28 C 10.512345 11.389834 11.469936 10.711613 9.817252 29 C 9.562985 10.377540 10.344309 9.517047 8.662018 30 C 8.235144 9.106834 9.142678 8.333149 7.411250 31 C 11.874193 12.703981 12.722230 11.944983 11.101684 32 H 5.081189 5.342963 5.606606 5.494930 5.187681 33 H 4.344580 5.495468 6.407109 6.275015 5.289195 34 H 1.082532 2.131314 3.404202 3.856224 3.402185 35 H 3.407737 2.150281 1.088341 2.176577 3.396969 36 H 3.966788 4.888995 4.886678 3.923053 2.705334 37 H 7.372986 8.576804 9.254457 8.856050 7.742761 38 H 9.093899 10.200758 10.680154 10.143316 9.077495 39 H 11.157285 12.158523 12.468929 11.843553 10.861285 40 H 9.973981 10.691838 10.518610 9.629463 8.862483 41 H 7.566039 8.370709 8.294240 7.413495 6.528017 42 H 4.069393 5.030881 5.122443 4.188544 2.936234 43 H 4.478762 5.719382 6.189917 5.502349 4.193171 21 22 23 24 25 21 C 0.000000 22 C 1.386227 0.000000 23 C 3.818929 2.447520 0.000000 24 C 3.549034 2.239571 1.400882 0.000000 25 C 4.826118 3.621705 2.557830 1.476272 0.000000 26 C 6.052297 4.755184 3.029164 2.516732 1.405229 27 C 7.250981 6.013633 4.416891 3.789419 2.429173 28 C 7.444943 6.358963 5.234844 4.283655 2.807574 29 C 6.491253 5.566522 4.981826 3.770192 2.428845 30 C 5.122794 4.178878 3.803505 2.488650 1.405705 31 C 8.826962 7.775735 6.642625 5.716691 4.240627 32 H 6.660382 7.865252 9.919632 10.075969 11.420073 33 H 4.680745 5.300117 6.650063 7.248250 8.696126 34 H 3.901065 4.643535 6.321326 6.648400 8.021275 35 H 6.056017 7.133557 9.250369 8.982023 10.017524 36 H 1.083878 2.089346 4.480793 3.885767 4.940467 37 H 4.865390 3.509847 1.080516 2.234550 2.943688 38 H 6.238663 4.872784 2.722868 2.752461 2.168747 39 H 8.187641 6.903813 5.070722 4.664785 3.412140 40 H 6.967731 6.204585 5.926624 4.637594 3.412104 41 H 4.488193 3.785060 4.076875 2.677509 2.150976 42 H 2.712817 3.905968 6.132592 5.935109 7.127438 43 H 2.765287 3.474083 5.222473 5.384538 6.698095 26 27 28 29 30 26 C 0.000000 27 C 1.388653 0.000000 28 C 2.417735 1.405074 0.000000 29 C 2.794986 2.431516 1.405401 0.000000 30 C 2.420688 2.795620 2.418052 1.388237 0.000000 31 C 3.727431 2.458153 1.433053 2.460433 3.728852 32 H 12.560991 13.811509 14.033464 13.027303 11.697754 33 H 9.554859 10.907456 11.467693 10.769199 9.398003 34 H 9.037484 10.320167 10.698015 9.860717 8.511952 35 H 11.270282 12.297459 12.211190 11.068975 9.922138 36 H 6.274845 7.346696 7.334856 6.233928 4.933065 37 H 2.893755 4.230583 5.283414 5.316120 4.323827 38 H 1.084368 2.131809 3.392363 3.879229 3.411108 39 H 2.150170 1.084185 2.159970 3.413346 3.879794 40 H 3.879293 3.413217 2.160055 1.084318 2.149884 41 H 3.399268 3.878885 3.402905 2.148269 1.083316 42 H 8.338732 9.488171 9.596426 8.568196 7.280514 43 H 7.717428 8.966988 9.322926 8.502983 7.176196 31 32 33 34 35 31 C 0.000000 32 H 15.394374 0.000000 33 H 12.888540 4.169706 0.000000 34 H 12.087370 5.279929 3.880377 0.000000 35 H 13.420015 6.260735 7.392991 4.274396 0.000000 36 H 8.653980 6.855675 5.464941 4.526438 5.862953 37 H 6.618808 10.758470 7.262587 7.075399 10.179446 38 H 4.588075 12.561622 9.286523 8.955047 11.549859 39 H 2.678282 14.695482 11.625421 11.135557 13.265241 40 H 2.681387 13.367532 11.395649 10.371966 11.185129 41 H 4.605840 10.951860 8.968838 7.955614 9.060151 42 H 10.920603 4.594670 3.848505 4.533261 6.157616 43 H 10.698959 5.142827 2.789262 4.530257 7.271532 36 37 38 39 40 36 H 0.000000 37 H 5.558600 0.000000 38 H 6.633192 2.222204 0.000000 39 H 8.349021 4.673281 2.454426 0.000000 40 H 6.552919 6.340752 4.963502 4.307967 0.000000 41 H 4.120406 4.806866 4.304905 4.963067 2.480750 42 H 2.699901 7.108101 8.515269 10.422650 8.900527 43 H 3.316391 6.056352 7.685356 9.791696 9.029698 41 42 43 41 H 0.000000 42 H 6.538055 0.000000 43 H 6.660032 1.782239 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101307 0.0577640 0.0546157 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1921809649 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000510 -0.000288 0.000160 Rot= 1.000000 0.000005 -0.000002 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2927 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2867 1382. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002301 -0.000000197 0.000002926 2 9 -0.000000573 -0.000000463 -0.000000746 3 9 -0.000000676 -0.000002044 -0.000000653 4 8 0.000000894 -0.000005059 -0.000000498 5 1 -0.000000661 0.000000821 -0.000000011 6 7 0.000005181 -0.000001287 -0.000000606 7 7 0.000002887 0.000000019 -0.000001473 8 7 0.000001340 -0.000001884 -0.000001171 9 7 0.000000433 -0.000001063 0.000000059 10 7 0.000001665 -0.000000346 0.000000394 11 6 -0.000006215 0.000003860 0.000000030 12 6 -0.000004306 0.000001341 -0.000000764 13 6 -0.000001716 -0.000001274 0.000002171 14 6 -0.000006921 0.000012305 -0.000003631 15 6 0.000005339 -0.000009074 0.000005024 16 6 0.000000737 0.000003493 -0.000002031 17 6 -0.000001174 0.000002041 0.000000747 18 6 -0.000000346 -0.000001484 0.000000139 19 6 -0.000000782 0.000000493 0.000001231 20 6 0.000000202 0.000003215 0.000000110 21 6 0.000001232 -0.000004458 -0.000000494 22 6 0.000002591 0.000002087 0.000000014 23 6 0.000002634 -0.000000510 -0.000004671 24 6 -0.000001489 0.000001689 0.000003634 25 6 0.000000483 0.000000870 -0.000000263 26 6 0.000001151 -0.000000670 -0.000002825 27 6 0.000000073 0.000002076 0.000002248 28 6 0.000001839 -0.000002200 -0.000001253 29 6 0.000000184 0.000000591 0.000001686 30 6 0.000001177 -0.000003169 -0.000001264 31 6 -0.000001017 -0.000000492 0.000001396 32 1 -0.000000333 0.000000078 -0.000000862 33 1 -0.000000922 0.000000278 0.000000914 34 1 -0.000001359 -0.000000021 0.000000709 35 1 -0.000001109 0.000000034 0.000000082 36 1 -0.000001350 0.000001122 0.000000086 37 1 0.000000467 -0.000001025 -0.000000080 38 1 0.000000460 -0.000000614 0.000000022 39 1 0.000000779 -0.000000519 0.000000231 40 1 0.000000546 -0.000000472 0.000000449 41 1 0.000000331 0.000000157 -0.000000201 42 1 0.000000168 0.000001247 -0.000000910 43 1 0.000000458 0.000000506 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012305 RMS 0.000002353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007367 RMS 0.000001039 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= -1.14D-09 DEPred=-1.24D-09 R= 9.18D-01 Trust test= 9.18D-01 RLast= 1.25D-03 DXMaxT set to 9.26D-02 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00321 0.00390 0.00944 0.01092 Eigenvalues --- 0.01226 0.01466 0.01494 0.01624 0.01733 Eigenvalues --- 0.01754 0.01777 0.01947 0.02012 0.02018 Eigenvalues --- 0.02039 0.02083 0.02088 0.02126 0.02130 Eigenvalues --- 0.02146 0.02159 0.02165 0.02166 0.02215 Eigenvalues --- 0.02249 0.02285 0.02370 0.02421 0.02452 Eigenvalues --- 0.02476 0.03201 0.03573 0.04583 0.04774 Eigenvalues --- 0.05517 0.06350 0.06689 0.07238 0.07789 Eigenvalues --- 0.07971 0.08028 0.09606 0.12821 0.13335 Eigenvalues --- 0.15672 0.15823 0.15949 0.15984 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16059 0.16149 Eigenvalues --- 0.16651 0.17778 0.20287 0.20917 0.22059 Eigenvalues --- 0.22738 0.22982 0.23469 0.23652 0.23855 Eigenvalues --- 0.24044 0.24066 0.24399 0.24928 0.25019 Eigenvalues --- 0.25038 0.25107 0.25545 0.25785 0.26079 Eigenvalues --- 0.26674 0.27933 0.31576 0.33192 0.33682 Eigenvalues --- 0.34450 0.34726 0.35006 0.35095 0.35318 Eigenvalues --- 0.35377 0.35396 0.35497 0.35573 0.35711 Eigenvalues --- 0.35921 0.35963 0.36499 0.38289 0.38601 Eigenvalues --- 0.39233 0.40043 0.41197 0.41256 0.41909 Eigenvalues --- 0.42772 0.43670 0.44079 0.44834 0.45237 Eigenvalues --- 0.45787 0.45866 0.46076 0.46933 0.48445 Eigenvalues --- 0.48898 0.50241 0.50651 0.50917 0.51959 Eigenvalues --- 0.52682 0.53394 0.54756 0.54996 0.57029 Eigenvalues --- 0.60962 0.65498 1.25804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.77904131D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19774 -0.19774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38751 0.00000 0.00000 0.00000 0.00001 3.38752 R2 3.22065 -0.00000 0.00000 -0.00001 -0.00000 3.22064 R3 2.55563 0.00000 -0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 0.00001 0.00001 2.59920 R5 1.83088 0.00000 -0.00000 -0.00000 -0.00001 1.83088 R6 2.68541 0.00000 0.00000 0.00001 0.00001 2.68542 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49921 0.00000 -0.00000 -0.00000 -0.00000 2.49921 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R11 2.55824 -0.00000 0.00000 -0.00000 0.00000 2.55824 R12 2.73708 0.00000 -0.00000 0.00000 0.00000 2.73708 R13 2.53876 0.00000 -0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 -0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 -0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 -0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 -0.00000 0.00000 -0.00000 2.04046 R18 2.94438 0.00000 -0.00000 0.00000 0.00000 2.94439 R19 2.05501 0.00000 -0.00000 0.00000 -0.00000 2.05501 R20 2.06514 0.00000 -0.00000 -0.00000 -0.00000 2.06514 R21 2.97786 -0.00001 -0.00000 -0.00002 -0.00002 2.97784 R22 2.80335 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 -0.00000 -0.00000 -0.00000 2.64838 R24 2.64307 0.00000 -0.00000 0.00000 0.00000 2.64307 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60651 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 -0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 0.00000 -0.00000 -0.00000 -0.00000 2.58348 R31 2.61959 -0.00000 -0.00000 -0.00000 -0.00000 2.61959 R32 2.04823 0.00000 -0.00000 0.00000 0.00000 2.04823 R33 2.64728 0.00000 -0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 -0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 -0.00000 0.00000 -0.00000 0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65640 R38 2.62417 0.00000 -0.00000 0.00000 0.00000 2.62418 R39 2.04916 0.00000 -0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 -0.00000 0.00000 -0.00000 2.70808 R44 2.62339 0.00000 -0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 -0.00000 0.00000 -0.00000 2.04717 A1 1.54990 0.00000 -0.00000 0.00000 0.00000 1.54990 A2 1.90220 -0.00000 0.00000 -0.00001 -0.00001 1.90220 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 0.00000 0.00000 -0.00000 0.00000 1.78435 A5 1.91102 0.00000 -0.00000 0.00000 -0.00000 1.91102 A6 2.10988 0.00000 -0.00000 -0.00000 -0.00000 2.10988 A7 2.26195 -0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 -0.00000 -0.00000 0.00000 -0.00000 2.01256 A10 2.14960 -0.00000 0.00000 -0.00000 -0.00000 2.14960 A11 2.12100 0.00000 -0.00000 0.00000 0.00000 2.12100 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21361 0.00000 0.00000 0.00001 0.00001 2.21361 A14 2.14149 -0.00000 -0.00000 -0.00001 -0.00001 2.14149 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87490 -0.00000 -0.00000 -0.00000 -0.00000 1.87490 A17 1.90647 -0.00000 0.00000 0.00000 0.00001 1.90647 A18 1.91570 0.00000 -0.00000 0.00000 0.00000 1.91570 A19 1.88089 -0.00000 -0.00000 -0.00000 -0.00000 1.88089 A20 1.91387 -0.00000 -0.00000 -0.00000 -0.00000 1.91387 A21 1.83184 0.00000 -0.00000 -0.00001 -0.00001 1.83183 A22 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95420 -0.00000 -0.00000 -0.00001 -0.00001 1.95419 A24 1.93296 -0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93726 -0.00000 0.00000 -0.00001 -0.00001 1.93725 A26 1.86232 0.00000 -0.00000 0.00002 0.00001 1.86233 A27 2.09779 0.00000 -0.00000 0.00001 0.00001 2.09780 A28 2.12035 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06373 -0.00000 -0.00000 -0.00001 -0.00001 2.06373 A30 2.08130 0.00000 0.00000 0.00000 0.00000 2.08130 A31 2.13182 -0.00000 -0.00000 -0.00000 -0.00001 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06836 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 -0.00000 -0.00000 -0.00000 2.12718 A36 2.05168 -0.00000 0.00000 0.00000 0.00000 2.05168 A37 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12059 -0.00000 -0.00000 -0.00000 -0.00001 2.12058 A40 2.06164 -0.00000 -0.00000 -0.00001 -0.00001 2.06163 A41 2.10255 0.00000 -0.00000 0.00000 -0.00000 2.10255 A42 2.11808 0.00000 0.00000 0.00001 0.00001 2.11809 A43 2.23936 0.00000 -0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 -0.00000 -0.00000 -0.00000 2.03706 A45 2.00676 -0.00000 0.00000 0.00000 0.00000 2.00676 A46 1.95978 -0.00000 -0.00000 -0.00000 -0.00000 1.95978 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12989 0.00000 0.00000 0.00000 0.00000 2.12989 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09960 -0.00000 -0.00000 -0.00000 -0.00000 2.09960 A51 2.23377 0.00000 0.00000 -0.00000 0.00000 2.23377 A52 1.99946 -0.00000 -0.00000 -0.00000 -0.00000 1.99946 A53 2.09366 0.00000 -0.00000 0.00000 0.00000 2.09366 A54 2.19002 0.00000 0.00000 0.00000 0.00000 2.19002 A55 2.12398 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 -0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 -0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 -0.00000 0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 -0.00000 -0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 0.00000 -0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 -0.00000 -0.00000 -0.00000 2.07715 A72 2.09839 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 -0.00000 0.00000 0.00000 3.14054 A74 3.14142 0.00000 -0.00000 0.00001 0.00001 3.14143 D1 -0.00534 -0.00000 0.00000 -0.00001 -0.00001 -0.00535 D2 3.09033 0.00000 0.00000 -0.00000 -0.00000 3.09033 D3 -0.00092 0.00000 -0.00000 0.00001 0.00001 -0.00090 D4 3.13369 0.00000 0.00001 0.00000 0.00002 3.13371 D5 -2.91538 -0.00000 -0.00002 -0.00002 -0.00003 -2.91542 D6 -0.82123 -0.00000 -0.00001 -0.00002 -0.00003 -0.82126 D7 1.26453 0.00000 -0.00002 0.00000 -0.00002 1.26451 D8 0.00266 0.00000 -0.00001 0.00004 0.00003 0.00270 D9 3.13725 0.00000 -0.00000 0.00001 0.00001 3.13726 D10 -0.00448 -0.00000 0.00001 -0.00004 -0.00003 -0.00452 D11 3.13498 -0.00000 0.00000 -0.00001 -0.00001 3.13497 D12 -0.00304 0.00000 0.00000 -0.00001 -0.00000 -0.00304 D13 -3.11970 0.00000 -0.00000 -0.00001 -0.00001 -3.11971 D14 0.00021 -0.00000 0.00000 -0.00002 -0.00002 0.00020 D15 -3.13450 0.00000 -0.00000 0.00001 0.00001 -3.13449 D16 0.00500 0.00000 -0.00001 0.00003 0.00003 0.00502 D17 -3.13457 -0.00000 -0.00000 0.00000 0.00000 -3.13457 D18 3.11883 0.00000 -0.00000 0.00003 0.00003 3.11886 D19 -0.02074 -0.00000 0.00000 0.00000 0.00000 -0.02074 D20 1.79778 0.00000 -0.00000 0.00003 0.00002 1.79780 D21 -0.31748 0.00000 -0.00000 0.00003 0.00002 -0.31745 D22 -2.39223 0.00000 -0.00000 0.00003 0.00003 -2.39221 D23 -1.31331 0.00000 -0.00001 0.00003 0.00002 -1.31329 D24 2.85461 0.00000 -0.00001 0.00003 0.00002 2.85463 D25 0.77986 0.00000 -0.00001 0.00003 0.00002 0.77988 D26 0.01037 0.00000 -0.00000 0.00001 0.00001 0.01038 D27 -3.08718 -0.00000 -0.00000 -0.00000 -0.00000 -3.08718 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13950 -0.00000 -0.00000 -0.00001 -0.00001 3.13949 D30 1.12488 0.00000 0.00002 -0.00006 -0.00004 1.12484 D31 -0.97853 0.00000 0.00002 -0.00006 -0.00005 -0.97858 D32 -3.04386 -0.00000 0.00002 -0.00008 -0.00006 -3.04392 D33 -3.06632 -0.00000 0.00002 -0.00006 -0.00005 -3.06637 D34 1.11345 0.00000 0.00002 -0.00007 -0.00005 1.11340 D35 -0.95188 -0.00000 0.00002 -0.00008 -0.00006 -0.95194 D36 -0.98291 0.00000 0.00002 -0.00007 -0.00005 -0.98296 D37 -3.08633 0.00000 0.00002 -0.00007 -0.00005 -3.08638 D38 1.13153 -0.00000 0.00002 -0.00008 -0.00007 1.13147 D39 -0.04786 0.00000 0.00000 -0.00001 -0.00001 -0.04787 D40 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D41 1.98564 0.00000 0.00001 -0.00002 -0.00001 1.98563 D42 -1.09990 0.00000 0.00000 -0.00002 -0.00001 -1.09991 D43 -2.18721 -0.00000 0.00001 -0.00002 -0.00001 -2.18722 D44 1.01043 -0.00000 0.00001 -0.00002 -0.00001 1.01042 D45 0.12304 -0.00000 0.00001 0.00004 0.00005 0.12309 D46 -3.01239 -0.00000 0.00001 0.00002 0.00003 -3.01236 D47 -1.91777 0.00000 0.00001 0.00006 0.00007 -1.91770 D48 1.22999 0.00000 0.00001 0.00005 0.00005 1.23004 D49 2.25783 0.00000 0.00001 0.00005 0.00006 2.25789 D50 -0.87760 0.00000 0.00001 0.00004 0.00004 -0.87756 D51 -3.10785 -0.00000 0.00000 -0.00000 -0.00000 -3.10785 D52 -0.03010 0.00000 0.00000 0.00002 0.00002 -0.03008 D53 -0.02051 -0.00000 0.00000 -0.00001 -0.00000 -0.02051 D54 3.05724 0.00000 0.00000 0.00001 0.00002 3.05726 D55 0.05674 0.00000 -0.00000 0.00001 0.00001 0.05675 D56 -3.13051 0.00000 -0.00000 -0.00000 -0.00000 -3.13051 D57 -3.02986 0.00000 -0.00001 0.00002 0.00001 -3.02985 D58 0.06607 0.00000 -0.00000 0.00000 -0.00000 0.06607 D59 -3.13613 -0.00000 0.00000 -0.00000 -0.00000 -3.13613 D60 -0.05513 -0.00000 -0.00000 0.00000 0.00000 -0.05513 D61 0.06697 -0.00000 0.00000 -0.00002 -0.00002 0.06695 D62 -3.13521 -0.00000 -0.00000 -0.00001 -0.00001 -3.13523 D63 -3.11830 0.00000 -0.00000 0.00001 0.00000 -3.11830 D64 0.08765 0.00000 -0.00000 -0.00000 -0.00000 0.08765 D65 0.08464 0.00000 0.00000 -0.00000 -0.00000 0.08464 D66 -2.99260 0.00000 0.00000 -0.00001 -0.00001 -2.99260 D67 -0.03863 0.00000 -0.00000 -0.00000 -0.00000 -0.03863 D68 3.03557 0.00000 -0.00000 0.00000 0.00000 3.03557 D69 3.05860 -0.00000 0.00000 -0.00001 -0.00001 3.05859 D70 -0.03627 -0.00000 0.00000 0.00000 0.00000 -0.03626 D71 0.06710 -0.00000 0.00001 -0.00004 -0.00004 0.06706 D72 -3.12463 -0.00000 0.00001 -0.00003 -0.00003 -3.12465 D73 -3.08057 -0.00000 0.00001 -0.00003 -0.00002 -3.08059 D74 0.01089 -0.00000 0.00000 -0.00002 -0.00001 0.01088 D75 0.00711 -0.00000 -0.00000 -0.00001 -0.00001 0.00710 D76 3.13885 -0.00000 0.00000 -0.00000 0.00000 3.13885 D77 -3.12683 -0.00000 -0.00001 -0.00000 -0.00002 -3.12684 D78 0.00491 0.00000 -0.00001 0.00000 -0.00001 0.00490 D79 -3.08503 -0.00000 -0.00011 -0.00002 -0.00014 -3.08517 D80 0.05637 -0.00000 -0.00011 -0.00002 -0.00014 0.05624 D81 0.06691 -0.00000 -0.00012 -0.00003 -0.00015 0.06676 D82 -3.07487 -0.00000 -0.00012 -0.00003 -0.00015 -3.07502 D83 -3.13927 -0.00000 -0.00000 -0.00000 -0.00001 -3.13928 D84 0.00749 -0.00000 -0.00001 -0.00000 -0.00002 0.00748 D85 0.00251 -0.00000 -0.00000 -0.00000 -0.00000 0.00250 D86 -3.13391 -0.00000 -0.00001 -0.00000 -0.00002 -3.13393 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D88 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D89 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D90 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D91 -0.00094 0.00000 0.00000 -0.00000 0.00000 -0.00094 D92 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D93 3.13558 0.00000 0.00001 0.00000 0.00001 3.13560 D94 -0.00418 0.00000 0.00001 0.00000 0.00001 -0.00417 D95 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13888 0.00000 0.00000 0.00000 0.00001 3.13889 D98 -0.00189 -0.00000 0.00000 0.00000 0.00000 -0.00189 D99 0.00111 0.00000 -0.00000 -0.00000 -0.00000 0.00111 D100 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 -0.00000 0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000424 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-7.034249D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176969 5.324421 7.730508 2 9 0 -0.345485 7.440357 1.385163 3 9 0 2.915451 10.183492 4.809106 4 8 0 2.686346 5.923058 5.016019 5 1 0 1.735711 5.738089 4.988370 6 7 0 5.237180 6.058876 1.638369 7 7 0 4.965407 8.136466 2.516432 8 7 0 4.761377 7.181283 3.468087 9 7 0 1.864974 7.709840 8.758788 10 7 0 -0.067689 9.173234 15.990809 11 6 0 5.245943 7.410332 1.445729 12 6 0 4.925342 5.954623 2.919370 13 6 0 4.394560 7.545992 4.820973 14 6 0 2.881403 7.326754 5.120924 15 6 0 1.987877 8.114044 4.088965 16 6 0 1.181294 7.416979 3.179224 17 6 0 0.431622 8.130487 2.250468 18 6 0 0.407687 9.530852 2.238104 19 6 0 1.238162 10.190962 3.119614 20 6 0 2.023937 9.509831 4.007100 21 6 0 2.527174 7.837088 6.468059 22 6 0 2.183754 7.112146 7.598608 23 6 0 1.746318 5.482859 9.371863 24 6 0 1.628286 6.826751 9.749351 25 6 0 1.266264 7.309696 11.096601 26 6 0 1.077250 6.425062 12.171944 27 6 0 0.734228 6.899718 13.431070 28 6 0 0.573963 8.280116 13.638547 29 6 0 0.762841 9.173592 12.570287 30 6 0 1.105375 8.688932 11.315306 31 6 0 0.219930 8.773655 14.936514 32 1 0 5.470847 7.870598 0.493546 33 1 0 4.806620 5.042230 3.484465 34 1 0 1.164769 6.335467 3.135285 35 1 0 -0.299388 10.040542 1.586379 36 1 0 2.528132 8.913245 6.597202 37 1 0 1.592998 4.604668 9.982426 38 1 0 1.201096 5.356328 12.036585 39 1 0 0.591115 6.210168 14.255385 40 1 0 0.639693 10.238919 12.730467 41 1 0 1.251919 9.372705 10.487930 42 1 0 4.647842 8.594958 4.955483 43 1 0 4.965902 6.936583 5.525571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148662 0.000000 3 F 5.717562 5.466432 0.000000 4 O 2.826001 4.967626 4.271603 0.000000 5 H 2.808051 4.495798 4.602774 0.968857 0.000000 6 N 6.857002 5.756626 5.697057 4.234823 4.856511 7 N 6.547486 5.474478 3.694454 4.042429 4.721613 8 N 5.319336 5.521389 3.770813 2.878364 3.680859 9 N 2.616281 7.702538 4.777284 4.227950 4.256825 10 N 9.385331 14.710708 11.616809 11.772611 11.666454 11 C 7.298498 5.591837 4.943067 4.637940 5.260079 12 C 5.576536 5.687074 5.049167 3.067579 3.808070 13 C 4.280010 5.855252 3.023956 2.364308 3.219629 14 C 3.363851 4.937775 2.873907 1.421061 1.963170 15 C 4.591142 3.634416 2.379415 2.479457 2.552974 16 C 5.107284 2.355898 3.649302 2.805494 2.529636 17 C 6.399303 1.352379 4.114713 4.195807 3.862684 18 C 7.140793 2.380114 3.650325 5.091687 4.869565 19 C 6.769411 3.616917 2.380701 4.889641 4.854676 20 C 5.604002 4.095295 1.375438 3.784395 3.907941 21 C 2.833711 5.851957 2.899741 2.407751 2.687320 22 C 1.792597 6.716522 4.213060 2.887264 2.983641 23 C 1.704292 8.484976 6.654440 4.477812 4.390930 24 C 2.575612 8.615795 6.109871 4.933617 4.885045 25 C 4.012641 9.845143 7.107118 6.396318 6.324620 26 C 4.706075 10.927472 8.468540 7.351765 7.246325 27 C 6.087649 12.106277 9.480462 8.693543 8.580881 28 C 6.797844 12.316493 9.330832 9.185089 9.090496 29 C 6.343449 11.372752 8.117239 8.445875 8.380610 30 C 5.031801 10.112946 6.916700 7.059075 7.009630 31 C 8.225190 13.628518 10.574397 10.612508 10.510843 32 H 8.349027 5.899984 5.523005 5.656776 6.221115 33 H 5.002357 6.058240 5.635935 2.759906 3.489475 34 H 4.812778 2.562143 4.546852 2.454065 2.028980 35 H 8.131696 2.608366 4.554295 6.134388 5.850323 36 H 3.779862 6.131266 2.227292 3.386205 3.646627 37 H 2.435201 9.258066 7.722396 5.253452 5.123047 38 H 4.415388 10.963024 8.858724 7.198298 7.078763 39 H 6.772998 12.962762 10.508189 9.478307 9.349359 40 H 7.177402 11.726826 8.241972 9.073486 9.022128 41 H 4.984746 9.441717 5.972751 6.625666 6.609814 42 H 4.949989 6.246087 2.355004 3.315144 4.079619 43 H 3.903711 6.753340 3.906416 2.546223 3.486991 6 7 8 9 10 6 N 0.000000 7 N 2.271835 0.000000 8 N 2.198649 1.363690 0.000000 9 N 8.049709 6.982958 6.054753 0.000000 10 N 15.615166 14.421019 13.568578 7.627506 0.000000 11 C 1.365144 1.323773 2.092176 8.062350 15.585310 12 C 1.322526 2.219099 1.353761 6.822422 14.358006 13 C 3.612546 2.446515 1.448401 4.683166 12.137744 14 C 4.391514 3.432504 2.507456 3.796569 11.413196 15 C 4.559287 3.367350 2.991293 4.688895 12.124403 16 C 4.546305 3.908512 3.599443 5.628918 12.991578 17 C 5.268740 4.541583 4.596777 6.677549 13.788895 18 C 5.978152 4.774368 5.097838 6.925250 13.765565 19 C 5.938044 4.298505 4.646789 6.192668 12.977237 20 C 5.276828 3.572180 3.634041 5.083677 12.169531 21 C 5.816535 4.652953 3.797575 2.387915 9.959989 22 C 6.779177 5.883481 4.869304 1.343457 8.930068 23 C 8.504402 8.025030 6.843230 2.312874 7.792300 24 C 8.910767 8.072598 7.028245 1.347992 6.880270 25 C 10.333968 9.380113 8.392052 2.446210 5.404209 26 C 11.331166 10.548724 9.481655 3.731059 4.842218 27 C 12.651142 11.771225 10.749801 4.874946 3.516279 28 C 13.064600 11.958547 11.053511 5.079761 2.596636 29 C 12.215892 10.946104 10.139410 4.229042 3.519908 30 C 10.845835 9.624202 8.787389 2.841021 4.844683 31 C 14.470089 13.311048 12.437251 6.480908 1.163584 32 H 2.155819 2.101956 3.134708 9.019001 16.508707 33 H 2.151051 3.246013 2.139594 6.602114 14.043957 34 H 4.347619 4.251050 3.709684 5.831206 13.222571 35 H 6.819821 5.675260 6.109627 7.846024 14.432378 36 H 6.330592 4.816262 4.216448 2.561331 9.749141 37 H 9.220525 8.921200 7.688575 3.348635 7.728541 38 H 11.176156 10.608135 9.456491 4.089464 5.640432 39 H 13.446111 12.674702 11.606030 5.838177 3.496496 40 H 12.713941 11.289758 10.589103 4.865366 3.502272 41 H 10.255657 8.880488 8.148424 2.476063 5.662406 42 H 4.216904 2.502006 2.055167 4.795093 12.014536 43 H 3.994284 3.239543 2.082054 4.546138 11.826279 11 12 13 14 15 11 C 0.000000 12 C 2.096065 0.000000 13 C 3.483608 2.535799 0.000000 14 C 4.370938 3.302616 1.558102 0.000000 15 C 4.254045 3.828805 2.578884 1.575803 0.000000 16 C 4.418871 4.027891 3.610687 2.582385 1.401464 17 C 4.933955 5.037394 4.759622 3.858359 2.408790 18 C 5.341647 5.801960 5.148401 4.391807 2.816031 19 C 5.157142 5.619783 4.455708 3.861239 2.411494 20 C 4.620589 4.716017 3.184165 2.596474 1.398651 21 C 5.726922 4.678470 2.506943 1.483473 2.455124 22 C 6.879233 5.545398 3.576471 2.582961 3.655101 23 C 8.876155 7.208566 5.655114 4.770624 5.906818 24 C 9.076241 7.634122 5.697235 4.821062 5.816047 25 C 10.439699 9.060474 7.016095 6.190128 7.090464 26 C 11.549911 10.031911 8.142347 7.333819 8.307614 27 C 12.816579 11.355812 9.378138 8.593674 9.503744 28 C 13.086203 11.800134 9.637713 8.875982 9.655115 29 C 12.122833 10.992196 8.711506 7.961917 8.634592 30 C 10.779039 9.620828 7.368950 6.586363 7.302693 31 C 14.461007 13.209829 11.011760 10.272427 11.010452 32 H 1.081239 3.138974 4.471060 5.330442 5.011724 33 H 3.155528 1.079763 2.867904 3.406393 4.212692 34 H 4.545978 3.785970 3.839071 2.805752 2.179529 35 H 6.139096 6.765309 6.222422 5.474951 3.899477 36 H 6.015224 5.294007 2.916835 2.195711 2.687351 37 H 9.700049 7.925507 6.568161 5.718736 6.870556 38 H 11.521543 9.866690 8.188889 7.384604 8.449183 39 H 13.681926 12.139030 10.259569 9.483172 10.437039 40 H 12.512544 11.531678 9.160294 8.450509 9.000459 41 H 10.077923 9.080772 6.732568 5.970417 6.562973 42 H 3.752257 3.345763 1.087463 2.180830 2.838582 43 H 4.116791 2.785350 1.092827 2.158960 3.509827 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400623 0.000000 19 C 2.775206 2.377284 1.379310 0.000000 20 C 2.403218 2.742957 2.396259 1.367118 0.000000 21 C 3.578312 4.718632 5.025294 4.291195 3.017886 22 C 4.541894 5.719230 6.143253 5.516760 4.321269 23 C 6.512208 7.710553 8.310758 7.843154 6.713737 24 C 6.611712 7.704867 8.075943 7.444697 6.350504 25 C 7.918560 8.923250 9.172986 8.481439 7.461614 26 C 9.047858 10.087665 10.429546 9.805742 8.779333 27 C 10.274617 11.252209 11.502694 10.835698 9.863429 28 C 10.512434 11.389951 11.470051 10.711696 9.817300 29 C 9.563098 10.377689 10.344456 9.517152 8.662077 30 C 8.235257 9.106981 9.142823 8.333252 7.411310 31 C 11.874285 12.704103 12.722351 11.945069 11.101733 32 H 5.081231 5.343043 5.606738 5.495084 5.187807 33 H 4.344606 5.495515 6.407164 6.275066 5.289228 34 H 1.082531 2.131315 3.404202 3.856226 3.402179 35 H 3.407735 2.150279 1.088341 2.176580 3.396968 36 H 3.966781 4.888983 4.886662 3.923035 2.705320 37 H 7.373069 8.576909 9.254554 8.856115 7.742794 38 H 9.093928 10.200791 10.680187 10.143344 9.077516 39 H 11.157331 12.158581 12.468987 11.843596 10.861312 40 H 9.974112 10.692013 10.518786 9.629587 8.862552 41 H 7.566176 8.370888 8.294417 7.413623 6.528090 42 H 4.069359 5.030840 5.122398 4.188503 2.936205 43 H 4.478770 5.719388 6.189911 5.502332 4.193152 21 22 23 24 25 21 C 0.000000 22 C 1.386225 0.000000 23 C 3.818928 2.447521 0.000000 24 C 3.549036 2.239573 1.400883 0.000000 25 C 4.826120 3.621708 2.557833 1.476273 0.000000 26 C 6.052305 4.755190 3.029167 2.516734 1.405228 27 C 7.250988 6.013639 4.416896 3.789422 2.429174 28 C 7.444944 6.358965 5.234849 4.283656 2.807575 29 C 6.491248 5.566520 4.981832 3.770191 2.428846 30 C 5.122788 4.178875 3.803509 2.488648 1.405705 31 C 8.826962 7.775736 6.642630 5.716692 4.240627 32 H 6.660416 7.865249 9.919573 10.075952 11.420066 33 H 4.680699 5.300015 6.649892 7.248111 8.695985 34 H 3.901076 4.643577 6.321395 6.648464 8.021345 35 H 6.056027 7.133611 9.250468 8.982121 10.017641 36 H 1.083878 2.089347 4.480795 3.885772 4.940473 37 H 4.865388 3.509847 1.080515 2.234551 2.943691 38 H 6.238681 4.872797 2.722870 2.752467 2.168748 39 H 8.187651 6.903821 5.070725 4.664787 3.412140 40 H 6.967720 6.204580 5.926630 4.637592 3.412104 41 H 4.488179 3.785053 4.076879 2.677505 2.150975 42 H 2.712838 3.905967 6.132571 5.935103 7.127434 43 H 2.765247 3.473997 5.222356 5.384427 6.697979 26 27 28 29 30 26 C 0.000000 27 C 1.388654 0.000000 28 C 2.417736 1.405073 0.000000 29 C 2.794987 2.431516 1.405401 0.000000 30 C 2.420687 2.795620 2.418052 1.388237 0.000000 31 C 3.727430 2.458151 1.433053 2.460433 3.728852 32 H 12.560981 13.811505 14.033467 13.027309 11.697756 33 H 9.554722 10.907318 11.467548 10.769051 9.397858 34 H 9.037526 10.320219 10.698094 9.860819 8.512054 35 H 11.270360 12.297555 12.211331 11.069154 9.922311 36 H 6.274860 7.346709 7.334859 6.233922 4.933058 37 H 2.893754 4.230588 5.283423 5.316131 4.323835 38 H 1.084367 2.131808 3.392361 3.879228 3.411107 39 H 2.150170 1.084185 2.159970 3.413346 3.879793 40 H 3.879293 3.413216 2.160055 1.084317 2.149884 41 H 3.399267 3.878884 3.402905 2.148268 1.083316 42 H 8.338758 9.488192 9.596417 8.568156 7.280471 43 H 7.717353 8.966902 9.322799 8.502820 7.176032 31 32 33 34 35 31 C 0.000000 32 H 15.394380 0.000000 33 H 12.888394 4.169707 0.000000 34 H 12.087451 5.279936 3.880395 0.000000 35 H 13.420164 6.260875 7.393050 4.274395 0.000000 36 H 8.653982 6.855749 5.464924 4.526430 5.862936 37 H 6.618818 10.758385 7.262392 7.075477 10.179561 38 H 4.588072 12.561611 9.286400 8.955064 11.549898 39 H 2.678280 14.695476 11.625286 11.135591 13.265311 40 H 2.681388 13.367543 11.395500 10.372085 11.185345 41 H 4.605840 10.951866 8.968692 7.955739 9.060363 42 H 10.920592 4.594661 3.848504 4.533235 6.157570 43 H 10.698828 5.142823 2.789276 4.530278 7.271526 36 37 38 39 40 36 H 0.000000 37 H 5.558602 0.000000 38 H 6.633218 2.222195 0.000000 39 H 8.349037 4.673283 2.454423 0.000000 40 H 6.552904 6.340765 4.963501 4.307966 0.000000 41 H 4.120386 4.806875 4.304905 4.963066 2.480750 42 H 2.699948 7.108069 8.515327 10.422689 8.900463 43 H 3.316370 6.056226 7.685329 9.791634 9.029509 41 42 43 41 H 0.000000 42 H 6.537978 0.000000 43 H 6.659832 1.782238 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101278 0.0577639 0.0546155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1893065516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000060 -0.000030 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3062. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3232 1123. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2698. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1969 1852. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001215 0.000000415 0.000002281 2 9 -0.000000677 -0.000000240 -0.000000601 3 9 -0.000002414 -0.000001796 -0.000001562 4 8 0.000002634 -0.000002084 -0.000000213 5 1 -0.000003403 0.000000055 -0.000000371 6 7 0.000000389 -0.000000818 -0.000002302 7 7 0.000001773 0.000000152 -0.000000925 8 7 -0.000000494 -0.000001426 -0.000001962 9 7 0.000000486 -0.000000256 -0.000000134 10 7 0.000001607 -0.000000745 -0.000000398 11 6 -0.000002595 0.000002657 0.000000958 12 6 -0.000000239 0.000002039 0.000001204 13 6 -0.000001492 -0.000000584 0.000001912 14 6 -0.000005432 0.000007659 -0.000001958 15 6 0.000003080 -0.000006980 0.000002624 16 6 0.000000402 0.000002230 -0.000000954 17 6 -0.000000318 0.000002537 0.000001437 18 6 0.000000091 -0.000001243 0.000000486 19 6 -0.000002034 -0.000000489 0.000000206 20 6 0.000003126 0.000003793 0.000001434 21 6 0.000001144 -0.000003276 -0.000001269 22 6 0.000001471 0.000000756 0.000000829 23 6 0.000001649 -0.000000133 -0.000004028 24 6 -0.000000852 0.000000802 0.000003239 25 6 0.000000771 0.000000881 -0.000000638 26 6 0.000000854 -0.000000017 -0.000001779 27 6 0.000000428 0.000001871 0.000000809 28 6 0.000001676 -0.000002052 -0.000001612 29 6 0.000000257 -0.000000209 0.000001613 30 6 0.000000892 -0.000002685 -0.000000948 31 6 -0.000000834 0.000000252 0.000002526 32 1 -0.000000413 0.000000142 -0.000001130 33 1 -0.000000701 -0.000000105 0.000000421 34 1 -0.000001114 -0.000000568 0.000000273 35 1 -0.000001052 0.000000395 0.000000067 36 1 -0.000001003 0.000000964 0.000000548 37 1 0.000000354 -0.000001244 0.000000168 38 1 0.000000587 -0.000001196 -0.000000220 39 1 0.000000739 -0.000000803 0.000000526 40 1 0.000000465 -0.000000033 0.000000507 41 1 0.000000355 0.000000259 -0.000000262 42 1 0.000000032 0.000001265 -0.000000602 43 1 0.000001021 -0.000000143 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007659 RMS 0.000001750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005191 RMS 0.000000801 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= -9.95D-10 DEPred=-7.03D-10 R= 1.42D+00 Trust test= 1.42D+00 RLast= 3.78D-04 DXMaxT set to 9.26D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00312 0.00370 0.00877 0.01035 Eigenvalues --- 0.01202 0.01469 0.01481 0.01630 0.01733 Eigenvalues --- 0.01756 0.01772 0.01947 0.02012 0.02018 Eigenvalues --- 0.02045 0.02072 0.02083 0.02088 0.02126 Eigenvalues --- 0.02130 0.02152 0.02159 0.02165 0.02204 Eigenvalues --- 0.02245 0.02261 0.02336 0.02423 0.02450 Eigenvalues --- 0.02469 0.03471 0.03729 0.04584 0.04848 Eigenvalues --- 0.05523 0.06312 0.06474 0.07049 0.07763 Eigenvalues --- 0.08017 0.08021 0.09563 0.12813 0.13454 Eigenvalues --- 0.15652 0.15763 0.15893 0.15986 0.15993 Eigenvalues --- 0.16002 0.16006 0.16009 0.16077 0.16115 Eigenvalues --- 0.16452 0.17875 0.19741 0.20657 0.22040 Eigenvalues --- 0.22646 0.22958 0.23343 0.23654 0.23849 Eigenvalues --- 0.24047 0.24097 0.24416 0.24895 0.25016 Eigenvalues --- 0.25039 0.25118 0.25364 0.25783 0.26310 Eigenvalues --- 0.26446 0.27672 0.31517 0.32981 0.33687 Eigenvalues --- 0.34436 0.34674 0.35008 0.35093 0.35298 Eigenvalues --- 0.35375 0.35396 0.35506 0.35573 0.35751 Eigenvalues --- 0.35931 0.35999 0.36669 0.37666 0.38611 Eigenvalues --- 0.39070 0.39726 0.40827 0.41254 0.41910 Eigenvalues --- 0.42853 0.43775 0.44087 0.44806 0.45209 Eigenvalues --- 0.45706 0.45959 0.46078 0.47208 0.48413 Eigenvalues --- 0.48614 0.50191 0.50623 0.50830 0.51223 Eigenvalues --- 0.52433 0.53352 0.54592 0.54960 0.58564 Eigenvalues --- 0.63908 0.65325 1.26156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.56918813D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.85052606D-04 Quartic linear search produced a step of 0.37071. Iteration 1 RMS(Cart)= 0.00012759 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 3.38752 -0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22064 -0.00000 -0.00000 -0.00001 -0.00001 3.22064 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59920 -0.00000 0.00000 -0.00000 0.00000 2.59920 R5 1.83088 0.00000 -0.00000 0.00000 -0.00000 1.83087 R6 2.68542 0.00000 0.00000 0.00001 0.00002 2.68543 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49921 0.00000 -0.00000 0.00000 0.00000 2.49921 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R11 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R12 2.73708 0.00000 0.00000 0.00000 0.00000 2.73708 R13 2.53877 -0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 -0.00000 -0.00000 -0.00000 2.54733 R15 2.19885 -0.00000 0.00000 -0.00000 0.00000 2.19885 R16 2.04325 0.00000 -0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 -0.00000 0.00000 0.00000 2.04046 R18 2.94439 0.00000 0.00000 0.00000 0.00001 2.94439 R19 2.05501 0.00000 -0.00000 0.00000 0.00000 2.05501 R20 2.06514 0.00000 -0.00000 0.00000 0.00000 2.06514 R21 2.97784 -0.00001 -0.00001 -0.00003 -0.00003 2.97780 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 -0.00000 -0.00000 -0.00000 -0.00000 2.64838 R24 2.64307 0.00000 0.00000 0.00000 0.00000 2.64307 R25 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 -0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 -0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 -0.00000 -0.00000 -0.00000 2.58348 R31 2.61959 -0.00000 -0.00000 -0.00000 -0.00000 2.61958 R32 2.04823 0.00000 0.00000 0.00000 0.00000 2.04823 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 -0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 -0.00000 -0.00000 -0.00000 2.65640 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 -0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 0.00000 -0.00000 0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 -0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 -0.00000 0.00000 -0.00000 2.04906 R46 2.04717 0.00000 -0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90220 -0.00000 -0.00000 -0.00001 -0.00001 1.90219 A3 1.78875 -0.00000 -0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 0.00000 -0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 -0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 -0.00000 0.00000 -0.00000 0.00000 1.96579 A9 2.01256 0.00000 -0.00000 0.00000 0.00000 2.01256 A10 2.14960 -0.00000 -0.00000 -0.00000 -0.00000 2.14959 A11 2.12100 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21361 0.00000 0.00000 0.00000 0.00001 2.21362 A14 2.14149 -0.00000 -0.00000 -0.00001 -0.00001 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87490 -0.00000 -0.00000 -0.00001 -0.00001 1.87489 A17 1.90647 -0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88089 0.00000 -0.00000 0.00000 0.00000 1.88089 A20 1.91387 -0.00000 -0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 0.00000 -0.00000 -0.00000 -0.00001 1.83182 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95419 -0.00000 -0.00000 -0.00001 -0.00001 1.95418 A24 1.93296 -0.00000 0.00000 -0.00000 0.00000 1.93296 A25 1.93725 -0.00000 -0.00000 -0.00001 -0.00002 1.93724 A26 1.86233 0.00000 0.00001 0.00003 0.00003 1.86236 A27 2.09780 0.00000 0.00000 0.00001 0.00001 2.09782 A28 2.12034 -0.00000 -0.00000 -0.00000 -0.00000 2.12034 A29 2.06373 -0.00000 -0.00000 -0.00001 -0.00001 2.06372 A30 2.08130 0.00000 0.00000 0.00000 0.00001 2.08131 A31 2.13181 0.00000 -0.00000 -0.00000 -0.00000 2.13181 A32 2.06836 -0.00000 0.00000 -0.00000 0.00000 2.06836 A33 2.06609 -0.00000 -0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 0.00000 -0.00000 0.00000 0.00000 2.12718 A36 2.05168 -0.00000 0.00000 -0.00000 -0.00000 2.05168 A37 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07672 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 0.00000 -0.00000 0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 -0.00000 -0.00000 -0.00001 2.06162 A41 2.10255 0.00000 -0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 0.00000 0.00001 2.11810 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 -0.00000 0.00000 0.00000 2.03706 A45 2.00676 -0.00000 0.00000 -0.00000 -0.00000 2.00676 A46 1.95978 -0.00000 -0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 -0.00000 -0.00000 -0.00000 -0.00000 2.19258 A48 2.12989 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09960 -0.00000 -0.00000 0.00000 -0.00000 2.09960 A51 2.23377 0.00000 0.00000 -0.00000 -0.00000 2.23377 A52 1.99946 -0.00000 -0.00000 -0.00000 -0.00000 1.99946 A53 2.09366 -0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19002 0.00000 0.00000 -0.00000 -0.00000 2.19002 A55 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 0.00000 -0.00000 0.00000 -0.00000 2.08407 A57 2.07513 0.00000 -0.00000 0.00000 0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 0.00000 2.10548 A60 2.06949 0.00000 -0.00000 0.00000 0.00000 2.06949 A61 2.09194 0.00000 -0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 -0.00000 -0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 0.00000 -0.00000 0.00000 -0.00000 2.09471 A66 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 -0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 -0.00000 0.00000 -0.00000 0.00000 2.10765 A71 2.07715 0.00000 -0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14143 0.00000 0.00000 0.00001 0.00001 3.14144 D1 -0.00535 -0.00000 -0.00000 -0.00000 -0.00001 -0.00535 D2 3.09033 0.00000 -0.00000 0.00001 0.00001 3.09033 D3 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D4 3.13371 0.00000 0.00001 -0.00002 -0.00001 3.13369 D5 -2.91542 -0.00000 -0.00001 -0.00000 -0.00001 -2.91543 D6 -0.82126 -0.00000 -0.00001 -0.00000 -0.00002 -0.82128 D7 1.26451 0.00000 -0.00001 0.00002 0.00002 1.26453 D8 0.00270 0.00000 0.00001 -0.00001 0.00001 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 -0.00000 -0.00001 0.00001 0.00000 -0.00452 D11 3.13497 -0.00000 -0.00000 -0.00000 -0.00001 3.13497 D12 -0.00304 0.00000 -0.00000 0.00001 0.00001 -0.00303 D13 -3.11971 0.00000 -0.00000 0.00000 0.00000 -3.11971 D14 0.00020 -0.00000 -0.00001 -0.00000 -0.00001 0.00019 D15 -3.13449 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00001 -0.00002 -0.00001 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11886 -0.00000 0.00001 -0.00001 0.00000 3.11886 D19 -0.02074 0.00000 0.00000 0.00001 0.00001 -0.02073 D20 1.79780 0.00000 0.00001 0.00004 0.00005 1.79785 D21 -0.31745 0.00000 0.00001 0.00004 0.00005 -0.31740 D22 -2.39221 0.00000 0.00001 0.00004 0.00005 -2.39215 D23 -1.31329 0.00000 0.00001 0.00003 0.00003 -1.31326 D24 2.85463 0.00000 0.00001 0.00003 0.00004 2.85467 D25 0.77988 0.00000 0.00001 0.00003 0.00004 0.77992 D26 0.01038 0.00000 0.00000 0.00001 0.00001 0.01039 D27 -3.08718 -0.00000 -0.00000 -0.00000 -0.00001 -3.08719 D28 -0.01136 0.00000 0.00000 -0.00001 -0.00001 -0.01137 D29 3.13949 -0.00000 -0.00000 0.00000 -0.00000 3.13949 D30 1.12484 0.00000 -0.00002 0.00003 0.00002 1.12486 D31 -0.97858 0.00000 -0.00002 0.00004 0.00002 -0.97856 D32 -3.04392 -0.00000 -0.00002 0.00001 -0.00001 -3.04393 D33 -3.06637 -0.00000 -0.00002 0.00003 0.00001 -3.06636 D34 1.11340 0.00000 -0.00002 0.00003 0.00001 1.11341 D35 -0.95194 -0.00000 -0.00002 0.00001 -0.00002 -0.95196 D36 -0.98296 0.00000 -0.00002 0.00003 0.00001 -0.98295 D37 -3.08638 0.00000 -0.00002 0.00003 0.00001 -3.08636 D38 1.13147 -0.00000 -0.00003 0.00001 -0.00002 1.13145 D39 -0.04787 -0.00000 -0.00000 -0.00001 -0.00002 -0.04788 D40 -3.13341 -0.00000 -0.00000 -0.00002 -0.00002 -3.13342 D41 1.98563 0.00000 -0.00001 -0.00002 -0.00002 1.98560 D42 -1.09991 0.00000 -0.00000 -0.00002 -0.00003 -1.09994 D43 -2.18722 -0.00000 -0.00000 -0.00002 -0.00002 -2.18725 D44 1.01042 -0.00000 -0.00000 -0.00002 -0.00002 1.01040 D45 0.12309 0.00000 0.00002 0.00006 0.00007 0.12316 D46 -3.01236 0.00000 0.00001 0.00003 0.00005 -3.01231 D47 -1.91770 0.00000 0.00003 0.00007 0.00010 -1.91760 D48 1.23004 0.00000 0.00002 0.00005 0.00007 1.23011 D49 2.25789 0.00000 0.00002 0.00006 0.00009 2.25797 D50 -0.87756 0.00000 0.00002 0.00004 0.00006 -0.87750 D51 -3.10785 -0.00000 -0.00000 -0.00001 -0.00001 -3.10786 D52 -0.03008 0.00000 0.00001 0.00001 0.00002 -0.03006 D53 -0.02051 -0.00000 -0.00000 -0.00001 -0.00001 -0.02052 D54 3.05726 0.00000 0.00001 0.00001 0.00002 3.05728 D55 0.05675 -0.00000 0.00000 -0.00001 -0.00000 0.05675 D56 -3.13051 0.00000 -0.00000 0.00002 0.00002 -3.13050 D57 -3.02985 -0.00000 0.00000 -0.00001 -0.00001 -3.02985 D58 0.06607 0.00000 -0.00000 0.00002 0.00001 0.06609 D59 -3.13613 -0.00000 -0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05513 -0.00000 0.00000 -0.00000 0.00000 -0.05513 D61 0.06695 -0.00000 -0.00001 -0.00002 -0.00003 0.06692 D62 -3.13523 -0.00000 -0.00001 -0.00002 -0.00003 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08765 0.00000 -0.00000 -0.00000 -0.00000 0.08764 D65 0.08464 0.00000 -0.00000 -0.00000 -0.00000 0.08464 D66 -2.99260 0.00000 -0.00000 -0.00000 -0.00001 -2.99261 D67 -0.03863 0.00000 -0.00000 0.00001 0.00001 -0.03863 D68 3.03557 0.00000 0.00000 0.00001 0.00001 3.03558 D69 3.05859 0.00000 -0.00000 0.00001 0.00001 3.05860 D70 -0.03626 -0.00000 0.00000 -0.00002 -0.00002 -0.03628 D71 0.06706 -0.00000 -0.00001 -0.00005 -0.00007 0.06700 D72 -3.12465 -0.00000 -0.00001 -0.00004 -0.00005 -3.12470 D73 -3.08059 -0.00000 -0.00001 -0.00003 -0.00004 -3.08063 D74 0.01088 -0.00000 -0.00000 -0.00002 -0.00002 0.01086 D75 0.00710 -0.00000 -0.00000 0.00001 0.00000 0.00710 D76 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D77 -3.12684 -0.00000 -0.00001 0.00003 0.00002 -3.12682 D78 0.00490 0.00000 -0.00000 0.00002 0.00001 0.00492 D79 -3.08517 -0.00000 -0.00005 0.00017 0.00012 -3.08505 D80 0.05624 -0.00000 -0.00005 0.00017 0.00012 0.05635 D81 0.06676 -0.00000 -0.00006 0.00018 0.00013 0.06689 D82 -3.07502 -0.00000 -0.00006 0.00018 0.00012 -3.07490 D83 -3.13928 0.00000 -0.00000 0.00000 0.00000 -3.13928 D84 0.00748 -0.00000 -0.00001 0.00002 0.00001 0.00749 D85 0.00250 -0.00000 -0.00000 0.00001 0.00000 0.00251 D86 -3.13393 -0.00000 -0.00001 0.00002 0.00001 -3.13391 D87 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D89 -0.00228 0.00000 0.00000 -0.00001 -0.00000 -0.00228 D90 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 D91 -0.00094 0.00000 0.00000 -0.00000 -0.00000 -0.00094 D92 -3.14070 0.00000 -0.00000 0.00000 0.00000 -3.14070 D93 3.13560 0.00000 0.00000 -0.00001 -0.00001 3.13559 D94 -0.00417 0.00000 0.00000 -0.00001 -0.00001 -0.00418 D95 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13889 0.00000 0.00000 -0.00001 -0.00000 3.13888 D98 -0.00189 -0.00000 0.00000 -0.00001 -0.00000 -0.00189 D99 0.00111 0.00000 -0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 -0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 -0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 -0.00000 0.00000 0.00000 -3.14055 D106 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000680 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-4.474600D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176892 5.324433 7.730496 2 9 0 -0.345365 7.440408 1.384967 3 9 0 2.915400 10.183488 4.809114 4 8 0 2.686221 5.923067 5.016011 5 1 0 1.735583 5.738121 4.988331 6 7 0 5.237193 6.058849 1.638448 7 7 0 4.965501 8.136442 2.516530 8 7 0 4.761350 7.181256 3.468157 9 7 0 1.864918 7.709851 8.758790 10 7 0 -0.067559 9.173202 15.990871 11 6 0 5.246049 7.410309 1.445831 12 6 0 4.925274 5.954596 2.919430 13 6 0 4.394479 7.545968 4.821028 14 6 0 2.881300 7.326769 5.120910 15 6 0 1.987851 8.114053 4.088907 16 6 0 1.181311 7.417008 3.179115 17 6 0 0.431695 8.130528 2.250322 18 6 0 0.407770 9.530892 2.237967 19 6 0 1.238202 10.190989 3.119531 20 6 0 2.023928 9.509843 4.007047 21 6 0 2.527046 7.837104 6.468041 22 6 0 2.183671 7.112161 7.598600 23 6 0 1.746290 5.482867 9.371859 24 6 0 1.628265 6.826759 9.749358 25 6 0 1.266279 7.309695 11.096620 26 6 0 1.077443 6.425064 12.171996 27 6 0 0.734449 6.899712 13.431134 28 6 0 0.574034 8.280096 13.638586 29 6 0 0.762737 9.173569 12.570292 30 6 0 1.105245 8.688916 11.315301 31 6 0 0.220028 8.773627 14.936565 32 1 0 5.471038 7.870575 0.493668 33 1 0 4.806457 5.042204 3.484508 34 1 0 1.164763 6.335495 3.135182 35 1 0 -0.299263 10.040591 1.586202 36 1 0 2.527972 8.913262 6.597176 37 1 0 1.592978 4.604674 9.982422 38 1 0 1.201416 5.356343 12.036657 39 1 0 0.591475 6.210167 14.255477 40 1 0 0.639474 10.238885 12.730455 41 1 0 1.251654 9.372687 10.487897 42 1 0 4.647781 8.594929 4.955547 43 1 0 4.965775 6.936547 5.525654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148767 0.000000 3 F 5.717541 5.466430 0.000000 4 O 2.825988 4.967627 4.271594 0.000000 5 H 2.808089 4.495816 4.602757 0.968857 0.000000 6 N 6.856956 5.756554 5.697060 4.234834 4.856527 7 N 6.547456 5.474505 3.694490 4.042468 4.721664 8 N 5.319280 5.521357 3.770822 2.878376 3.680873 9 N 2.616283 7.702676 4.777273 4.227947 4.256855 10 N 9.385328 14.710955 11.616816 11.772605 11.666490 11 C 7.298466 5.591826 4.943088 4.637973 5.260122 12 C 5.576474 5.686990 5.049161 3.067573 3.808062 13 C 4.279942 5.855236 3.023959 2.364311 3.219631 14 C 3.363848 4.937768 2.873886 1.421070 1.963172 15 C 4.591174 3.634417 2.379413 2.479447 2.552969 16 C 5.107359 2.355898 3.649297 2.805495 2.529652 17 C 6.399389 1.352379 4.114711 4.195808 3.862696 18 C 7.140865 2.380114 3.650326 5.091686 4.869568 19 C 6.769454 3.616918 2.380702 4.889637 4.854671 20 C 5.604027 4.095292 1.375439 3.784389 3.907933 21 C 2.833710 5.851987 2.899719 2.407751 2.687319 22 C 1.792599 6.716622 4.213040 2.887259 2.983668 23 C 1.704287 8.485131 6.654419 4.477797 4.390967 24 C 2.575612 8.615963 6.109857 4.933610 4.885082 25 C 4.012639 9.845338 7.107110 6.396310 6.324657 26 C 4.706070 10.927731 8.468521 7.351754 7.246384 27 C 6.087645 12.106547 9.480451 8.693535 8.580938 28 C 6.797840 12.316719 9.330834 9.185082 9.090531 29 C 6.343446 11.372917 8.117252 8.445870 8.380625 30 C 5.031799 10.113089 6.916709 7.059069 7.009641 31 C 8.225186 13.628755 10.574403 10.612502 10.510879 32 H 8.349007 5.900000 5.523037 5.656817 6.221171 33 H 5.002267 6.058113 5.635910 2.759859 3.489420 34 H 4.812854 2.562142 4.546848 2.454068 2.029003 35 H 8.131779 2.608366 4.554298 6.134387 5.850326 36 H 3.779863 6.131272 2.227272 3.386206 3.646613 37 H 2.435196 9.258229 7.722375 5.253435 5.123084 38 H 4.415382 10.963320 8.858693 7.198284 7.078842 39 H 6.772994 12.963070 10.508172 9.478297 9.349428 40 H 7.177400 11.726955 8.241999 9.073483 9.022129 41 H 4.984745 9.441796 5.972773 6.625662 6.609802 42 H 4.949927 6.246077 2.355018 3.315150 4.079623 43 H 3.903602 6.753324 3.906417 2.546222 3.486988 6 7 8 9 10 6 N 0.000000 7 N 2.271836 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049679 6.982938 6.054712 0.000000 10 N 15.615109 14.420972 13.568514 7.627506 0.000000 11 C 1.365146 1.323772 2.092176 8.062329 15.585263 12 C 1.322527 2.219099 1.353761 6.822377 14.357938 13 C 3.612549 2.446516 1.448402 4.683109 12.137671 14 C 4.391515 3.432530 2.507460 3.796572 11.413200 15 C 4.559258 3.367384 2.991277 4.688955 12.124490 16 C 4.546254 3.908542 3.599417 5.629019 12.991728 17 C 5.268686 4.541618 4.596754 6.677668 13.789094 18 C 5.978112 4.774411 5.097824 6.925359 13.765764 19 C 5.938023 4.298550 4.646785 6.192743 12.977377 20 C 5.276807 3.572216 3.634033 5.083731 12.169622 21 C 5.816532 4.652967 3.797571 2.387916 9.959992 22 C 6.779150 5.883466 4.869267 1.343458 8.930070 23 C 8.504341 8.024981 6.843158 2.312873 7.792300 24 C 8.910719 8.072560 7.028184 1.347991 6.880269 25 C 10.333915 9.380069 8.391988 2.446209 5.404209 26 C 11.331075 10.548641 9.481551 3.731054 4.842220 27 C 12.651055 11.771146 10.749703 4.874944 3.516280 28 C 13.064544 11.958501 11.053447 5.079760 2.596637 29 C 12.215869 10.946096 10.139383 4.229045 3.519908 30 C 10.845816 9.624197 8.787366 2.841024 4.844684 31 C 14.470034 13.311003 12.437188 6.480909 1.163584 32 H 2.155819 2.101957 3.134710 9.018990 16.508671 33 H 2.151055 3.246011 2.139590 6.602049 14.043870 34 H 4.347578 4.251088 3.709666 5.831299 13.222706 35 H 6.819776 5.675300 6.109612 7.846148 14.432621 36 H 6.330604 4.816293 4.216466 2.561331 9.749146 37 H 9.220457 8.921146 7.688498 3.348634 7.728538 38 H 11.176035 10.608021 9.456354 4.089456 5.640436 39 H 13.446003 12.674601 11.605909 5.838173 3.496498 40 H 12.713943 11.289776 10.589103 4.865372 3.502270 41 H 10.255671 8.880521 8.148440 2.476070 5.662406 42 H 4.216901 2.501992 2.055164 4.795034 12.014458 43 H 3.994295 3.239533 2.082058 4.546041 11.826151 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483609 2.535801 0.000000 14 C 4.370953 3.302606 1.558104 0.000000 15 C 4.254052 3.828758 2.578872 1.575784 0.000000 16 C 4.418870 4.027821 3.610673 2.582377 1.401464 17 C 4.933956 5.037324 4.759611 3.858350 2.408793 18 C 5.341656 5.801907 5.148395 4.391795 2.816037 19 C 5.157159 5.619748 4.455706 3.861223 2.411499 20 C 4.620599 4.715984 3.184161 2.596457 1.398654 21 C 5.726929 4.678458 2.506933 1.483475 2.455139 22 C 6.879216 5.545356 3.576418 2.582961 3.655144 23 C 8.876107 7.208489 5.655029 4.770617 5.906867 24 C 9.076203 7.634059 5.697160 4.821062 5.816110 25 C 10.439656 9.060407 7.016018 6.190128 7.090535 26 C 11.549831 10.031805 8.142228 7.333810 8.307698 27 C 12.816502 11.355711 9.378027 8.593670 9.503833 28 C 13.086158 11.800066 9.637638 8.875985 9.655196 29 C 12.122822 10.992163 8.711471 7.961926 8.634661 30 C 10.779032 9.620799 7.368919 6.586371 7.302755 31 C 14.460963 13.209762 11.011688 10.272432 11.010537 32 H 1.081240 3.138974 4.471062 5.330464 5.011748 33 H 3.155530 1.079764 2.867899 3.406359 4.212611 34 H 4.545990 3.785905 3.839061 2.805751 2.179526 35 H 6.139102 6.765252 6.222415 5.474940 3.899483 36 H 6.015245 5.294014 2.916855 2.195714 2.687356 37 H 9.699995 7.925424 6.568075 5.718730 6.870603 38 H 11.521434 9.866552 8.188737 7.384588 8.449271 39 H 13.681828 12.138908 10.259436 9.483164 10.437135 40 H 12.512558 11.531670 9.160289 8.450524 9.000521 41 H 10.077950 9.080778 6.732581 5.970433 6.563019 42 H 3.752247 3.345764 1.087463 2.180833 2.838580 43 H 4.116790 2.785368 1.092827 2.158965 3.509814 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400622 0.000000 19 C 2.775204 2.377283 1.379311 0.000000 20 C 2.403213 2.742953 2.396258 1.367117 0.000000 21 C 3.578340 4.718659 5.025313 4.291202 3.017893 22 C 4.541972 5.719315 6.143327 5.516806 4.321302 23 C 6.512311 7.710678 8.310870 7.843225 6.713779 24 C 6.611827 7.705007 8.076072 7.444784 6.350561 25 C 7.918688 8.923411 9.173139 8.481544 7.461684 26 C 9.048019 10.087874 10.429743 9.805873 8.779413 27 C 10.274784 11.252427 11.502904 10.835840 9.863516 28 C 10.512576 11.390135 11.470233 10.711823 9.817384 29 C 9.563207 10.377828 10.344594 9.517253 8.662151 30 C 8.235354 9.107101 9.142941 8.333339 7.411375 31 C 11.874432 12.704296 12.722543 11.945204 11.101822 32 H 5.081250 5.343069 5.606774 5.495124 5.187832 33 H 4.344496 5.495408 6.407076 6.275002 5.289169 34 H 1.082531 2.131316 3.404202 3.856225 3.402175 35 H 3.407735 2.150277 1.088341 2.176583 3.396969 36 H 3.966790 4.888987 4.886658 3.923024 2.705317 37 H 7.373173 8.577038 9.254670 8.856187 7.742836 38 H 9.094108 10.201026 10.680405 10.143486 9.077595 39 H 11.157516 12.158826 12.469222 11.843753 10.861404 40 H 9.974200 10.692124 10.518899 9.629674 8.862622 41 H 7.566236 8.370957 8.294486 7.413678 6.528142 42 H 4.069352 5.030834 5.122398 4.188508 2.936210 43 H 4.478756 5.719377 6.189904 5.502329 4.193147 21 22 23 24 25 21 C 0.000000 22 C 1.386223 0.000000 23 C 3.818923 2.447519 0.000000 24 C 3.549035 2.239574 1.400885 0.000000 25 C 4.826121 3.621708 2.557833 1.476271 0.000000 26 C 6.052298 4.755186 3.029167 2.516731 1.405228 27 C 7.250985 6.013637 4.416897 3.789420 2.429174 28 C 7.444946 6.358965 5.234848 4.283654 2.807574 29 C 6.491256 5.566523 4.981830 3.770190 2.428846 30 C 5.122796 4.178878 3.803506 2.488646 1.405704 31 C 8.826966 7.775738 6.642630 5.716690 4.240627 32 H 6.660431 7.865242 9.919535 10.075925 11.420034 33 H 4.680667 5.299951 6.649790 7.248026 8.695897 34 H 3.901101 4.643650 6.321495 6.648571 8.021463 35 H 6.056048 7.133694 9.250599 8.982271 10.017821 36 H 1.083879 2.089344 4.480793 3.885771 4.940474 37 H 4.865384 3.509846 1.080516 2.234552 2.943690 38 H 6.238667 4.872789 2.722874 2.752465 2.168747 39 H 8.187644 6.903817 5.070728 4.664786 3.412140 40 H 6.967734 6.204585 5.926627 4.637591 3.412104 41 H 4.488194 3.785059 4.076874 2.677504 2.150974 42 H 2.712831 3.905915 6.132487 5.935025 7.127353 43 H 2.765229 3.473910 5.222219 5.384302 6.697849 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405072 0.000000 29 C 2.794988 2.431516 1.405402 0.000000 30 C 2.420687 2.795620 2.418052 1.388238 0.000000 31 C 3.727432 2.458151 1.433054 2.460434 3.728853 32 H 12.560912 13.811440 14.033433 13.027308 11.697759 33 H 9.554595 10.907197 11.467460 10.768998 9.397808 34 H 9.037679 10.320375 10.698221 9.860913 8.512137 35 H 11.270597 12.297808 12.211550 11.069318 9.922450 36 H 6.274852 7.346706 7.334864 6.233934 4.933070 37 H 2.893757 4.230590 5.283418 5.316124 4.323828 38 H 1.084367 2.131810 3.392362 3.879230 3.411107 39 H 2.150172 1.084184 2.159969 3.413346 3.879793 40 H 3.879294 3.413216 2.160055 1.084317 2.149885 41 H 3.399267 3.878885 3.402906 2.148269 1.083317 42 H 8.338630 9.488071 9.596338 8.568124 7.280444 43 H 7.717163 8.966722 9.322671 8.502749 7.175967 31 32 33 34 35 31 C 0.000000 32 H 15.394347 0.000000 33 H 12.888307 4.169709 0.000000 34 H 12.087583 5.279969 3.880279 0.000000 35 H 13.420397 6.260909 7.392957 4.274394 0.000000 36 H 8.653988 6.855775 5.464914 4.526437 5.862934 37 H 6.618814 10.758342 7.262284 7.075578 10.179699 38 H 4.588074 12.561514 9.286240 8.955241 11.550161 39 H 2.678280 14.695390 11.625144 11.135768 13.265597 40 H 2.681388 13.367567 11.395471 10.372157 11.185477 41 H 4.605842 10.951902 8.968676 7.955784 9.060442 42 H 10.920515 4.594650 3.848505 4.533232 6.157570 43 H 10.698703 5.142818 2.789300 4.530267 7.271519 36 37 38 39 40 36 H 0.000000 37 H 5.558600 0.000000 38 H 6.633203 2.222208 0.000000 39 H 8.349030 4.673287 2.454425 0.000000 40 H 6.552923 6.340756 4.963502 4.307965 0.000000 41 H 4.120408 4.806865 4.304905 4.963066 2.480752 42 H 2.699976 7.107984 8.515162 10.422543 8.900467 43 H 3.316390 6.056086 7.685090 9.791422 9.029478 41 42 43 41 H 0.000000 42 H 6.538003 0.000000 43 H 6.659829 1.782238 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101307 0.0577635 0.0546151 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1882050694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000117 0.000068 -0.000043 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1992 723. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3225 1000. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000316 0.000000824 0.000000660 2 9 -0.000000824 0.000000016 -0.000000271 3 9 -0.000002300 -0.000001077 -0.000002086 4 8 0.000003358 0.000000810 -0.000000133 5 1 -0.000003736 -0.000000257 -0.000000335 6 7 -0.000000248 0.000000233 -0.000001847 7 7 -0.000000030 0.000000420 -0.000000259 8 7 0.000000250 -0.000000548 -0.000001889 9 7 0.000000320 0.000000179 -0.000000137 10 7 0.000001244 -0.000000927 -0.000000596 11 6 -0.000001102 0.000000741 0.000000664 12 6 -0.000000734 0.000001553 0.000001412 13 6 -0.000000668 0.000000272 0.000000754 14 6 -0.000002441 0.000001146 -0.000000076 15 6 0.000000175 -0.000001972 -0.000000187 16 6 0.000000058 0.000000401 -0.000000105 17 6 -0.000000031 0.000002280 0.000001693 18 6 0.000000216 -0.000000882 0.000000406 19 6 -0.000002156 -0.000000497 -0.000000956 20 6 0.000002881 0.000002454 0.000003308 21 6 0.000000698 -0.000001022 -0.000000991 22 6 0.000000331 -0.000000636 0.000000690 23 6 0.000000983 -0.000000134 -0.000001688 24 6 -0.000000287 -0.000000046 0.000001678 25 6 0.000000688 0.000000444 -0.000000645 26 6 0.000000401 0.000000225 -0.000000039 27 6 0.000000717 0.000000798 -0.000000442 28 6 0.000001104 -0.000001251 -0.000001057 29 6 0.000000467 -0.000000910 0.000001020 30 6 0.000000658 -0.000001133 -0.000000124 31 6 0.000000102 0.000000323 0.000002113 32 1 -0.000000490 0.000000307 -0.000000859 33 1 -0.000000410 -0.000000310 -0.000000274 34 1 -0.000000632 -0.000000403 -0.000000368 35 1 -0.000000761 0.000000571 0.000000180 36 1 -0.000000416 0.000000339 0.000000574 37 1 0.000000370 -0.000000891 0.000000247 38 1 0.000000611 -0.000001150 -0.000000283 39 1 0.000000726 -0.000000845 0.000000513 40 1 0.000000471 0.000000075 0.000000434 41 1 0.000000375 0.000000076 -0.000000051 42 1 -0.000000352 0.000000742 -0.000000409 43 1 0.000000734 -0.000000337 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003736 RMS 0.000001058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003592 RMS 0.000000506 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= -5.43D-10 DEPred=-4.47D-10 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.59D-04 DXMaxT set to 9.26D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00325 0.00374 0.00782 0.01025 Eigenvalues --- 0.01234 0.01466 0.01474 0.01628 0.01733 Eigenvalues --- 0.01755 0.01767 0.01947 0.02013 0.02018 Eigenvalues --- 0.02035 0.02080 0.02084 0.02089 0.02126 Eigenvalues --- 0.02131 0.02152 0.02159 0.02166 0.02198 Eigenvalues --- 0.02248 0.02255 0.02329 0.02420 0.02448 Eigenvalues --- 0.02481 0.03474 0.03687 0.04598 0.04855 Eigenvalues --- 0.05541 0.06318 0.06344 0.07025 0.07724 Eigenvalues --- 0.08013 0.08067 0.09505 0.12814 0.13659 Eigenvalues --- 0.15583 0.15756 0.15928 0.15986 0.15994 Eigenvalues --- 0.16002 0.16008 0.16011 0.16070 0.16196 Eigenvalues --- 0.16364 0.17625 0.19417 0.20982 0.22043 Eigenvalues --- 0.22593 0.22968 0.23390 0.23659 0.23850 Eigenvalues --- 0.24046 0.24108 0.24450 0.24856 0.25022 Eigenvalues --- 0.25047 0.25117 0.25279 0.25782 0.26051 Eigenvalues --- 0.26547 0.27571 0.31346 0.32882 0.33744 Eigenvalues --- 0.34390 0.34648 0.35008 0.35085 0.35308 Eigenvalues --- 0.35376 0.35397 0.35521 0.35572 0.35739 Eigenvalues --- 0.35927 0.36006 0.36652 0.37078 0.38600 Eigenvalues --- 0.38996 0.39894 0.40705 0.41268 0.41916 Eigenvalues --- 0.42868 0.43837 0.44110 0.44713 0.45087 Eigenvalues --- 0.45521 0.45988 0.46083 0.46519 0.48250 Eigenvalues --- 0.48689 0.50109 0.50550 0.50823 0.51081 Eigenvalues --- 0.52473 0.53327 0.54522 0.54960 0.58781 Eigenvalues --- 0.61758 0.64701 1.26139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.42366850D-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: 0.04505 0.95495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 -0.00000 0.00000 0.00000 3.38752 R2 3.22064 -0.00000 0.00001 -0.00001 -0.00000 3.22063 R3 2.55563 0.00000 -0.00000 0.00000 0.00000 2.55563 R4 2.59920 -0.00000 -0.00000 -0.00000 -0.00000 2.59920 R5 1.83087 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68543 -0.00000 -0.00002 0.00002 0.00001 2.68544 R7 2.57975 0.00000 -0.00000 0.00001 0.00000 2.57975 R8 2.49921 0.00000 -0.00000 0.00000 0.00000 2.49921 R9 2.57700 0.00000 -0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55824 R12 2.73708 0.00000 -0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 -0.00000 0.00000 -0.00000 2.53877 R14 2.54733 0.00000 0.00000 -0.00000 0.00000 2.54734 R15 2.19885 -0.00000 -0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 0.00000 -0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 -0.00000 0.00000 0.00000 2.04046 R18 2.94439 0.00000 -0.00000 0.00001 0.00000 2.94439 R19 2.05501 0.00000 -0.00000 0.00000 0.00000 2.05501 R20 2.06514 0.00000 -0.00000 0.00000 0.00000 2.06514 R21 2.97780 -0.00000 0.00003 -0.00005 -0.00002 2.97778 R22 2.80336 -0.00000 -0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64307 0.00000 -0.00000 0.00001 0.00000 2.64308 R25 2.62780 -0.00000 -0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00001 -0.00000 2.64679 R28 2.60652 -0.00000 -0.00000 0.00000 -0.00000 2.60652 R29 2.05667 0.00000 -0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04823 0.00000 -0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 -0.00000 0.00001 0.00000 2.64729 R34 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65549 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 -0.00000 0.00000 0.00000 2.62418 R39 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 -0.00000 -0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 0.00000 -0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 -0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 0.00000 -0.00000 0.00000 2.04906 R46 2.04717 0.00000 -0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90219 -0.00000 0.00001 -0.00001 -0.00001 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 -0.00000 0.00000 0.00000 1.78435 A5 1.91102 0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 -0.00000 0.00000 2.10988 A7 2.26196 -0.00000 -0.00000 0.00000 0.00000 2.26196 A8 1.96579 -0.00000 -0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 -0.00000 0.00000 -0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00001 -0.00000 2.14959 A11 2.12101 0.00000 -0.00000 0.00001 0.00000 2.12101 A12 1.92808 -0.00000 -0.00000 0.00000 0.00000 1.92808 A13 2.21362 -0.00000 -0.00001 0.00001 0.00000 2.21362 A14 2.14148 0.00000 0.00001 -0.00001 -0.00000 2.14148 A15 1.97179 -0.00000 -0.00000 0.00000 0.00000 1.97180 A16 1.87489 0.00000 0.00001 -0.00001 -0.00001 1.87488 A17 1.90648 -0.00000 -0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 -0.00000 -0.00000 -0.00000 1.91570 A19 1.88089 0.00000 -0.00000 0.00001 0.00000 1.88089 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83182 0.00000 0.00001 -0.00001 -0.00000 1.83182 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95418 0.00000 0.00001 -0.00002 -0.00001 1.95417 A24 1.93296 -0.00000 -0.00000 0.00000 -0.00000 1.93296 A25 1.93724 -0.00000 0.00002 -0.00002 -0.00001 1.93723 A26 1.86236 0.00000 -0.00003 0.00005 0.00002 1.86238 A27 2.09782 0.00000 -0.00001 0.00002 0.00001 2.09782 A28 2.12034 0.00000 0.00000 -0.00001 -0.00000 2.12034 A29 2.06372 -0.00000 0.00001 -0.00001 -0.00000 2.06371 A30 2.08131 -0.00000 -0.00001 0.00001 0.00000 2.08131 A31 2.13181 0.00000 0.00000 -0.00001 -0.00000 2.13181 A32 2.06836 -0.00000 -0.00000 0.00000 0.00000 2.06836 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 -0.00000 0.00000 -0.00000 2.08834 A35 2.12718 0.00000 -0.00000 0.00000 0.00000 2.12718 A36 2.05168 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07672 0.00000 0.00000 -0.00000 0.00000 2.07673 A38 2.15286 -0.00000 -0.00000 0.00000 0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06162 0.00000 0.00001 -0.00001 -0.00000 2.06162 A41 2.10255 -0.00000 -0.00000 0.00000 0.00000 2.10256 A42 2.11810 -0.00000 -0.00001 0.00001 -0.00000 2.11810 A43 2.23936 0.00000 -0.00000 0.00000 0.00000 2.23936 A44 2.03706 0.00000 -0.00000 0.00000 0.00000 2.03706 A45 2.00676 -0.00000 0.00000 -0.00001 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 0.00000 2.19258 A48 2.12990 -0.00000 -0.00000 0.00001 0.00000 2.12990 A49 1.94979 0.00000 -0.00000 0.00001 0.00000 1.94980 A50 2.09960 -0.00000 0.00000 -0.00001 -0.00001 2.09959 A51 2.23377 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99946 -0.00000 0.00000 -0.00001 -0.00000 1.99945 A53 2.09366 -0.00000 -0.00000 -0.00000 -0.00000 2.09366 A54 2.19002 0.00000 0.00000 0.00001 0.00001 2.19003 A55 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 0.00000 2.10820 A59 2.10548 -0.00000 -0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 -0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 -0.00000 0.00000 -0.00000 2.09153 A64 2.09095 0.00000 -0.00000 0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 -0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 -0.00000 0.00000 0.00000 2.09968 A70 2.10765 -0.00000 -0.00000 0.00000 0.00000 2.10765 A71 2.07715 0.00000 -0.00000 0.00000 -0.00000 2.07715 A72 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 -0.00000 0.00000 0.00000 3.14055 A74 3.14144 0.00000 -0.00001 0.00002 0.00001 3.14145 D1 -0.00535 -0.00000 0.00001 -0.00001 -0.00000 -0.00536 D2 3.09033 0.00000 -0.00001 0.00002 0.00001 3.09035 D3 -0.00090 0.00000 -0.00000 0.00001 0.00001 -0.00090 D4 3.13369 0.00000 0.00001 0.00002 0.00003 3.13373 D5 -2.91543 0.00000 0.00001 -0.00004 -0.00002 -2.91545 D6 -0.82128 -0.00000 0.00002 -0.00004 -0.00003 -0.82131 D7 1.26453 0.00000 -0.00001 0.00001 -0.00001 1.26452 D8 0.00270 0.00000 -0.00001 0.00001 0.00000 0.00271 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D11 3.13497 -0.00000 0.00001 -0.00001 -0.00000 3.13496 D12 -0.00303 0.00000 -0.00001 0.00001 0.00000 -0.00303 D13 -3.11971 0.00000 -0.00000 0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00001 -0.00001 -0.00000 0.00018 D15 -3.13450 -0.00000 0.00000 -0.00000 0.00000 -3.13450 D16 0.00502 -0.00000 0.00001 -0.00001 -0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11886 -0.00000 -0.00000 0.00000 0.00000 3.11886 D19 -0.02073 0.00000 -0.00001 0.00001 0.00000 -0.02073 D20 1.79785 0.00000 -0.00004 0.00006 0.00002 1.79787 D21 -0.31740 0.00000 -0.00005 0.00007 0.00003 -0.31738 D22 -2.39215 0.00000 -0.00005 0.00008 0.00003 -2.39213 D23 -1.31326 0.00000 -0.00003 0.00005 0.00002 -1.31324 D24 2.85467 0.00000 -0.00004 0.00006 0.00002 2.85470 D25 0.77992 0.00000 -0.00004 0.00007 0.00003 0.77995 D26 0.01039 -0.00000 -0.00001 0.00000 -0.00000 0.01038 D27 -3.08719 -0.00000 0.00001 -0.00002 -0.00002 -3.08721 D28 -0.01137 0.00000 0.00001 0.00000 0.00001 -0.01136 D29 3.13949 0.00000 0.00000 -0.00001 -0.00001 3.13948 D30 1.12486 -0.00000 -0.00002 0.00002 0.00000 1.12486 D31 -0.97856 0.00000 -0.00002 0.00003 0.00001 -0.97855 D32 -3.04393 -0.00000 0.00001 -0.00002 -0.00001 -3.04394 D33 -3.06636 -0.00000 -0.00001 0.00001 -0.00000 -3.06636 D34 1.11341 0.00000 -0.00001 0.00001 0.00000 1.11341 D35 -0.95196 -0.00000 0.00002 -0.00003 -0.00002 -0.95197 D36 -0.98295 0.00000 -0.00001 0.00001 -0.00000 -0.98295 D37 -3.08636 0.00000 -0.00001 0.00002 0.00000 -3.08636 D38 1.13145 -0.00000 0.00001 -0.00003 -0.00002 1.13144 D39 -0.04788 -0.00000 0.00002 -0.00003 -0.00002 -0.04790 D40 -3.13342 -0.00000 0.00002 -0.00004 -0.00002 -3.13344 D41 1.98560 0.00000 0.00002 -0.00005 -0.00002 1.98558 D42 -1.09994 0.00000 0.00002 -0.00005 -0.00002 -1.09996 D43 -2.18725 -0.00000 0.00002 -0.00004 -0.00002 -2.18727 D44 1.01040 -0.00000 0.00002 -0.00005 -0.00002 1.01037 D45 0.12316 0.00000 -0.00007 0.00011 0.00004 0.12320 D46 -3.01231 0.00000 -0.00004 0.00007 0.00003 -3.01229 D47 -1.91760 0.00000 -0.00009 0.00015 0.00005 -1.91755 D48 1.23011 -0.00000 -0.00007 0.00011 0.00004 1.23015 D49 2.25797 0.00000 -0.00008 0.00013 0.00005 2.25802 D50 -0.87750 0.00000 -0.00006 0.00009 0.00003 -0.87746 D51 -3.10786 -0.00000 0.00001 -0.00001 -0.00000 -3.10786 D52 -0.03006 -0.00000 -0.00002 0.00003 0.00001 -0.03005 D53 -0.02052 -0.00000 0.00001 -0.00001 -0.00000 -0.02052 D54 3.05728 -0.00000 -0.00002 0.00003 0.00001 3.05729 D55 0.05675 0.00000 0.00000 0.00001 0.00001 0.05676 D56 -3.13050 0.00000 -0.00002 0.00002 0.00001 -3.13049 D57 -3.02985 0.00000 0.00001 0.00000 0.00001 -3.02984 D58 0.06609 0.00000 -0.00001 0.00002 0.00001 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00001 -0.00000 -3.13614 D60 -0.05513 0.00000 -0.00000 0.00000 0.00000 -0.05513 D61 0.06692 -0.00000 0.00003 -0.00004 -0.00002 0.06691 D62 -3.13525 0.00000 0.00002 -0.00004 -0.00001 -3.13526 D63 -3.11830 0.00000 -0.00000 0.00000 0.00000 -3.11829 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08765 D65 0.08464 -0.00000 0.00000 -0.00000 -0.00000 0.08463 D66 -2.99261 -0.00000 0.00001 -0.00001 -0.00000 -2.99261 D67 -0.03863 0.00000 -0.00001 0.00001 0.00001 -0.03862 D68 3.03558 0.00000 -0.00001 0.00002 0.00000 3.03559 D69 3.05860 -0.00000 -0.00000 -0.00001 -0.00001 3.05859 D70 -0.03628 -0.00000 0.00002 -0.00002 -0.00001 -0.03629 D71 0.06700 -0.00000 0.00006 -0.00009 -0.00003 0.06697 D72 -3.12470 -0.00000 0.00005 -0.00006 -0.00002 -3.12472 D73 -3.08063 -0.00000 0.00004 -0.00005 -0.00002 -3.08064 D74 0.01086 -0.00000 0.00002 -0.00003 -0.00000 0.01085 D75 0.00710 -0.00000 -0.00000 -0.00001 -0.00001 0.00709 D76 3.13884 -0.00000 0.00000 0.00001 0.00001 3.13885 D77 -3.12682 -0.00000 -0.00002 -0.00002 -0.00004 -3.12686 D78 0.00492 -0.00000 -0.00001 -0.00001 -0.00002 0.00490 D79 -3.08505 -0.00000 -0.00011 -0.00020 -0.00031 -3.08536 D80 0.05635 -0.00000 -0.00011 -0.00019 -0.00031 0.05605 D81 0.06689 -0.00000 -0.00012 -0.00021 -0.00033 0.06656 D82 -3.07490 -0.00000 -0.00012 -0.00021 -0.00033 -3.07522 D83 -3.13928 0.00000 -0.00000 -0.00001 -0.00001 -3.13929 D84 0.00749 -0.00000 -0.00001 -0.00002 -0.00003 0.00745 D85 0.00251 -0.00000 -0.00000 -0.00001 -0.00001 0.00249 D86 -3.13391 -0.00000 -0.00001 -0.00003 -0.00004 -3.13395 D87 3.13950 0.00000 0.00000 0.00001 0.00001 3.13951 D88 -0.00121 -0.00000 0.00000 0.00000 0.00001 -0.00120 D89 -0.00228 0.00000 0.00000 0.00001 0.00001 -0.00227 D90 3.14020 0.00000 0.00000 0.00001 0.00001 3.14021 D91 -0.00094 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D93 3.13559 0.00000 0.00001 0.00002 0.00003 3.13562 D94 -0.00418 0.00000 0.00001 0.00001 0.00002 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D97 3.13888 0.00000 0.00000 0.00001 0.00001 3.13890 D98 -0.00189 0.00000 0.00000 0.00001 0.00001 -0.00188 D99 0.00111 0.00000 -0.00000 -0.00000 -0.00000 0.00111 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D102 -0.00025 0.00000 -0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D105 -3.14055 -0.00000 -0.00000 -0.00000 -0.00001 -3.14056 D106 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001111 0.000006 NO RMS Displacement 0.000183 0.000004 NO Predicted change in Energy=-2.932801D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176975 5.324439 7.730517 2 9 0 -0.345297 7.440267 1.384861 3 9 0 2.915232 10.183503 4.809103 4 8 0 2.686228 5.923076 5.016016 5 1 0 1.735595 5.738099 4.988340 6 7 0 5.237252 6.058919 1.638493 7 7 0 4.965506 8.136511 2.516560 8 7 0 4.761344 7.181325 3.468186 9 7 0 1.864885 7.709847 8.758793 10 7 0 -0.067485 9.173211 15.990896 11 6 0 5.246090 7.410379 1.445871 12 6 0 4.925300 5.954666 2.919468 13 6 0 4.394432 7.546037 4.821048 14 6 0 2.881253 7.326790 5.120904 15 6 0 1.987802 8.114022 4.088876 16 6 0 1.181324 7.416941 3.179056 17 6 0 0.431700 8.130426 2.250243 18 6 0 0.407705 9.530786 2.237888 19 6 0 1.238076 10.190922 3.119479 20 6 0 2.023812 9.509815 4.007016 21 6 0 2.526970 7.837116 6.468030 22 6 0 2.183658 7.112166 7.598604 23 6 0 1.746385 5.482864 9.371882 24 6 0 1.628284 6.826753 9.749372 25 6 0 1.266296 7.309689 11.096632 26 6 0 1.077150 6.425036 12.171936 27 6 0 0.734168 6.899688 13.431076 28 6 0 0.574075 8.280096 13.638604 29 6 0 0.763079 9.173591 12.570382 30 6 0 1.105571 8.688934 11.315387 31 6 0 0.220083 8.773631 14.936587 32 1 0 5.471098 7.870643 0.493711 33 1 0 4.806480 5.042276 3.484549 34 1 0 1.164822 6.335427 3.135129 35 1 0 -0.299333 10.040451 1.586101 36 1 0 2.527826 8.913276 6.597156 37 1 0 1.593157 4.604664 9.982457 38 1 0 1.200845 5.356289 12.036537 39 1 0 0.590951 6.210124 14.255362 40 1 0 0.640062 10.238926 12.730602 41 1 0 1.252211 9.372722 10.488038 42 1 0 4.647695 8.595009 4.955556 43 1 0 4.965740 6.936647 5.525692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148842 0.000000 3 F 5.717533 5.466427 0.000000 4 O 2.825991 4.967625 4.271591 0.000000 5 H 2.808107 4.495837 4.602748 0.968859 0.000000 6 N 6.856932 5.756501 5.697081 4.234836 4.856543 7 N 6.547442 5.474498 3.694529 4.042484 4.721695 8 N 5.319253 5.521329 3.770843 2.878380 3.680887 9 N 2.616281 7.702756 4.777264 4.227948 4.256856 10 N 9.385335 14.711103 11.616789 11.772609 11.666504 11 C 7.298451 5.591800 4.943120 4.637984 5.260151 12 C 5.576440 5.686935 5.049174 3.067565 3.808065 13 C 4.279909 5.855220 3.023971 2.364313 3.219634 14 C 3.363852 4.937765 2.873879 1.421073 1.963172 15 C 4.591198 3.634419 2.379413 2.479441 2.552970 16 C 5.107414 2.355898 3.649294 2.805493 2.529671 17 C 6.399449 1.352380 4.114708 4.195806 3.862712 18 C 7.140914 2.380113 3.650326 5.091683 4.869575 19 C 6.769480 3.616915 2.380701 4.889633 4.854668 20 C 5.604043 4.095291 1.375437 3.784386 3.907930 21 C 2.833710 5.852010 2.899710 2.407750 2.687309 22 C 1.792600 6.716686 4.213031 2.887261 2.983672 23 C 1.704285 8.485227 6.654409 4.477797 4.390980 24 C 2.575613 8.616059 6.109849 4.933613 4.885090 25 C 4.012641 9.845445 7.107097 6.396312 6.324664 26 C 4.706073 10.927719 8.468525 7.351754 7.246342 27 C 6.087650 12.106560 9.480449 8.693535 8.580905 28 C 6.797845 12.316850 9.330813 9.185084 9.090542 29 C 6.343451 11.373162 8.117213 8.445875 8.380677 30 C 5.031801 10.113335 6.916671 7.059074 7.009699 31 C 8.225193 13.628896 10.574379 10.612506 10.510892 32 H 8.348998 5.899985 5.523077 5.656833 6.221208 33 H 5.002216 6.058040 5.635909 2.759831 3.489397 34 H 4.812914 2.562141 4.546846 2.454067 2.029033 35 H 8.131833 2.608365 4.554299 6.134384 5.850333 36 H 3.779862 6.131281 2.227261 3.386206 3.646597 37 H 2.435191 9.258343 7.722365 5.253433 5.123101 38 H 4.415388 10.963198 8.858719 7.198286 7.078757 39 H 6.772998 12.963009 10.508179 9.478296 9.349369 40 H 7.177405 11.727288 8.241943 9.073489 9.022209 41 H 4.984747 9.442153 5.972714 6.625669 6.609903 42 H 4.949899 6.246060 2.355034 3.315152 4.079625 43 H 3.903547 6.753312 3.906425 2.546226 3.486990 6 7 8 9 10 6 N 0.000000 7 N 2.271836 0.000000 8 N 2.198650 1.363692 0.000000 9 N 8.049665 6.982934 6.054695 0.000000 10 N 15.615074 14.420938 13.568473 7.627503 0.000000 11 C 1.365147 1.323771 2.092177 8.062323 15.585230 12 C 1.322527 2.219099 1.353760 6.822355 14.357896 13 C 3.612551 2.446518 1.448404 4.683084 12.137623 14 C 4.391517 3.432545 2.507464 3.796574 11.413196 15 C 4.559249 3.367403 2.991273 4.688986 12.124527 16 C 4.546219 3.908544 3.599396 5.629077 12.991814 17 C 5.268653 4.541625 4.596737 6.677733 13.789203 18 C 5.978098 4.774433 5.097820 6.925417 13.765860 19 C 5.938028 4.298587 4.646793 6.192776 12.977426 20 C 5.276816 3.572252 3.634045 5.083751 12.169643 21 C 5.816532 4.652979 3.797572 2.387917 9.959986 22 C 6.779137 5.883463 4.869250 1.343457 8.930068 23 C 8.504311 8.024963 6.843126 2.312872 7.792312 24 C 8.910700 8.072551 7.028163 1.347992 6.880271 25 C 10.333892 9.380055 8.391962 2.446207 5.404211 26 C 11.331103 10.548684 9.481588 3.731060 4.842222 27 C 12.651074 11.771177 10.749727 4.874947 3.516281 28 C 13.064514 11.958476 11.053412 5.079757 2.596638 29 C 12.215793 10.946016 10.139291 4.229034 3.519908 30 C 10.845739 9.624116 8.787270 2.841010 4.844685 31 C 14.470002 13.310974 12.437150 6.480906 1.163584 32 H 2.155819 2.101958 3.134711 9.018992 16.508644 33 H 2.151058 3.246010 2.139588 6.602013 14.043820 34 H 4.347535 4.251086 3.709641 5.831356 13.222796 35 H 6.819759 5.675321 6.109607 7.846213 14.432740 36 H 6.330615 4.816317 4.216480 2.561329 9.749131 37 H 9.220413 8.921115 7.688453 3.348635 7.728564 38 H 11.176117 10.608122 9.456454 4.089473 5.640435 39 H 13.446054 12.674666 11.605971 5.838180 3.496499 40 H 12.713831 11.289653 10.588967 4.865357 3.502269 41 H 10.255549 8.880385 8.148285 2.476047 5.662407 42 H 4.216900 2.501984 2.055161 4.795013 12.014406 43 H 3.994302 3.239529 2.082060 4.545996 11.826075 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483611 2.535802 0.000000 14 C 4.370962 3.302602 1.558106 0.000000 15 C 4.254060 3.828737 2.578866 1.575775 0.000000 16 C 4.418857 4.027778 3.610660 2.582374 1.401463 17 C 4.933947 5.037285 4.759600 3.858346 2.408795 18 C 5.341665 5.801884 5.148392 4.391790 2.816041 19 C 5.157185 5.619741 4.455709 3.861215 2.411501 20 C 4.620624 4.715981 3.184166 2.596449 1.398656 21 C 5.726936 4.678451 2.506929 1.483475 2.455148 22 C 6.879211 5.545334 3.576393 2.582963 3.655169 23 C 8.876086 7.208451 5.654992 4.770619 5.906896 24 C 9.076192 7.634032 5.697133 4.821066 5.816143 25 C 10.439641 9.060377 7.015986 6.190130 7.090569 26 C 11.549867 10.031833 8.142269 7.333825 8.307696 27 C 12.816528 11.355729 9.378053 8.593681 9.503836 28 C 13.086133 11.800029 9.637597 8.875983 9.655232 29 C 12.122749 10.992075 8.711362 7.961913 8.634731 30 C 10.778958 9.620707 7.368803 6.586357 7.302829 31 C 14.460934 13.209723 11.011644 10.272429 11.010574 32 H 1.081240 3.138974 4.471065 5.330478 5.011766 33 H 3.155531 1.079764 2.867897 3.406342 4.212574 34 H 4.545972 3.785854 3.839047 2.805751 2.179525 35 H 6.139109 6.765227 6.222412 5.474935 3.899487 36 H 6.015263 5.294020 2.916868 2.195716 2.687359 37 H 9.699962 7.925371 6.568026 5.718729 6.870635 38 H 11.521523 9.866639 8.188850 7.384620 8.449242 39 H 13.681885 12.138960 10.259503 9.483182 10.437119 40 H 12.512447 11.531544 9.160131 8.450502 9.000613 41 H 10.077829 9.080636 6.732392 5.970405 6.563131 42 H 3.752241 3.345764 1.087464 2.180834 2.838576 43 H 4.116790 2.785377 1.092827 2.158970 3.509809 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439800 1.400621 0.000000 19 C 2.775201 2.377280 1.379311 0.000000 20 C 2.403211 2.742952 2.396259 1.367117 0.000000 21 C 3.578359 4.718677 5.025327 4.291206 3.017894 22 C 4.542022 5.719368 6.143371 5.516831 4.321317 23 C 6.512376 7.710754 8.310934 7.843261 6.713799 24 C 6.611894 7.705083 8.076138 7.444822 6.350584 25 C 7.918758 8.923495 9.173211 8.481585 7.461706 26 C 9.048017 10.087861 10.429724 9.805854 8.779405 27 C 10.274795 11.252432 11.502901 10.835829 9.863512 28 C 10.512656 11.390235 11.470320 10.711870 9.817405 29 C 9.563354 10.378019 10.344773 9.517361 8.662202 30 C 8.235507 9.107297 9.143125 8.333453 7.411430 31 C 11.874515 12.704401 12.722635 11.945253 11.101843 32 H 5.081248 5.343073 5.606797 5.495164 5.187868 33 H 4.344435 5.495351 6.407036 6.274977 5.289151 34 H 1.082532 2.131317 3.404201 3.856222 3.402174 35 H 3.407734 2.150277 1.088341 2.176584 3.396970 36 H 3.966798 4.888992 4.886660 3.923018 2.705312 37 H 7.373247 8.577127 9.254747 8.856231 7.742859 38 H 9.094043 10.200929 10.680310 10.143420 9.077569 39 H 11.157486 12.158774 12.469164 11.843708 10.861383 40 H 9.974396 10.692386 10.519149 9.629829 8.862693 41 H 7.566460 8.371248 8.294766 7.413859 6.528232 42 H 4.069339 5.030822 5.122393 4.188510 2.936215 43 H 4.478748 5.719370 6.189903 5.502331 4.193150 21 22 23 24 25 21 C 0.000000 22 C 1.386223 0.000000 23 C 3.818923 2.447519 0.000000 24 C 3.549038 2.239576 1.400887 0.000000 25 C 4.826120 3.621708 2.557838 1.476270 0.000000 26 C 6.052312 4.755194 3.029168 2.516732 1.405227 27 C 7.250995 6.013643 4.416903 3.789421 2.429175 28 C 7.444942 6.358964 5.234858 4.283654 2.807576 29 C 6.491238 5.566515 4.981843 3.770189 2.428847 30 C 5.122776 4.178869 3.803516 2.488644 1.405704 31 C 8.826961 7.775737 6.642641 5.716692 4.240630 32 H 6.660443 7.865244 9.919521 10.075921 11.420025 33 H 4.680647 5.299914 6.649737 7.247986 8.695854 34 H 3.901121 4.643701 6.321564 6.648639 8.021535 35 H 6.056063 7.133743 9.250673 8.982346 10.017907 36 H 1.083880 2.089341 4.480791 3.885771 4.940470 37 H 4.865383 3.509845 1.080517 2.234557 2.943703 38 H 6.238699 4.872809 2.722869 2.752470 2.168749 39 H 8.187662 6.903826 5.070730 4.664787 3.412141 40 H 6.967706 6.204573 5.926641 4.637590 3.412105 41 H 4.488158 3.785041 4.076887 2.677502 2.150974 42 H 2.712831 3.905894 6.132454 5.935001 7.127323 43 H 2.765220 3.473867 5.222156 5.384251 6.697792 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417737 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420685 2.795618 2.418052 1.388239 0.000000 31 C 3.727434 2.458152 1.433055 2.460434 3.728854 32 H 12.560951 13.811469 14.033414 13.027245 11.697696 33 H 9.554612 10.907205 11.467414 10.768901 9.397705 34 H 9.037676 10.320387 10.698304 9.861063 8.512293 35 H 11.270573 12.297803 12.211655 11.069535 9.922669 36 H 6.274868 7.346715 7.334852 6.233902 4.933036 37 H 2.893758 4.230600 5.283441 5.316153 4.323853 38 H 1.084367 2.131809 3.392360 3.879229 3.411107 39 H 2.150172 1.084185 2.159968 3.413345 3.879792 40 H 3.879293 3.413214 2.160055 1.084317 2.149886 41 H 3.399266 3.878884 3.402906 2.148269 1.083317 42 H 8.338687 9.488111 9.596295 8.567997 7.280310 43 H 7.717216 8.966753 9.322603 8.502584 7.175791 31 32 33 34 35 31 C 0.000000 32 H 15.394324 0.000000 33 H 12.888259 4.169711 0.000000 34 H 12.087671 5.279961 3.880207 0.000000 35 H 13.420510 6.260931 7.392914 4.274393 0.000000 36 H 8.653975 6.855799 5.464909 4.526446 5.862936 37 H 6.618839 10.758316 7.262215 7.075657 10.179788 38 H 4.588073 12.561603 9.286318 8.955170 11.550043 39 H 2.678280 14.695448 11.625187 11.135736 13.265526 40 H 2.681388 13.367467 11.395337 10.372356 11.185783 41 H 4.605843 10.951795 8.968525 7.956008 9.060774 42 H 10.920468 4.594645 3.848505 4.533218 6.157565 43 H 10.698631 5.142818 2.789314 4.530257 7.271518 36 37 38 39 40 36 H 0.000000 37 H 5.558598 0.000000 38 H 6.633242 2.222182 0.000000 39 H 8.349050 4.673289 2.454422 0.000000 40 H 6.552874 6.340789 4.963502 4.307964 0.000000 41 H 4.120346 4.806894 4.304906 4.963066 2.480752 42 H 2.699998 7.107939 8.515302 10.422631 8.900277 43 H 3.316402 6.056006 7.685249 9.791514 9.029245 41 42 43 41 H 0.000000 42 H 6.537775 0.000000 43 H 6.659552 1.782239 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101315 0.0577631 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1870111260 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000249 -0.000139 0.000072 Rot= 1.000000 0.000002 -0.000001 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2926 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2596 1348. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000174 0.000000794 -0.000000272 2 9 -0.000000876 0.000000096 -0.000000007 3 9 -0.000001818 -0.000000300 -0.000001281 4 8 0.000002029 0.000001608 0.000000108 5 1 -0.000002442 -0.000000295 -0.000000388 6 7 -0.000000806 0.000000723 -0.000001225 7 7 -0.000000725 0.000000849 0.000000289 8 7 0.000000016 -0.000000056 -0.000001551 9 7 0.000000006 0.000000583 0.000000292 10 7 0.000000958 -0.000000908 -0.000000430 11 6 -0.000000321 -0.000000469 0.000000308 12 6 -0.000000619 0.000000889 0.000001092 13 6 0.000000006 0.000000947 -0.000000019 14 6 -0.000000621 -0.000002294 0.000000546 15 6 -0.000001237 0.000000872 -0.000001319 16 6 -0.000000249 -0.000000786 0.000000620 17 6 0.000000099 0.000001574 0.000001315 18 6 -0.000000346 -0.000000241 0.000000422 19 6 -0.000001700 -0.000000082 -0.000000853 20 6 0.000002401 0.000000978 0.000002256 21 6 0.000000366 0.000000443 -0.000000091 22 6 0.000000044 -0.000001481 0.000000179 23 6 0.000000347 -0.000000362 -0.000000303 24 6 0.000000377 -0.000000315 -0.000000007 25 6 0.000000721 -0.000000005 -0.000000419 26 6 0.000000262 0.000000022 0.000000852 27 6 0.000000961 -0.000000448 -0.000000893 28 6 0.000000725 -0.000000592 -0.000000437 29 6 0.000000542 -0.000000873 0.000000280 30 6 0.000000372 -0.000000042 0.000000293 31 6 0.000000694 0.000000187 0.000001565 32 1 -0.000000618 0.000000434 -0.000000475 33 1 -0.000000215 -0.000000196 -0.000000732 34 1 -0.000000266 -0.000000148 -0.000000508 35 1 -0.000000444 0.000000559 0.000000243 36 1 -0.000000083 0.000000011 0.000000474 37 1 0.000000368 -0.000000329 0.000000074 38 1 0.000000647 -0.000000724 -0.000000211 39 1 0.000000758 -0.000000722 0.000000342 40 1 0.000000466 -0.000000016 0.000000342 41 1 0.000000305 -0.000000132 0.000000172 42 1 -0.000000505 0.000000450 -0.000000118 43 1 0.000000249 -0.000000204 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002442 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002334 RMS 0.000000365 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= -2.65D-10 DEPred=-2.93D-10 R= 9.04D-01 Trust test= 9.04D-01 RLast= 6.63D-04 DXMaxT set to 9.26D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00088 0.00326 0.00360 0.00740 0.01016 Eigenvalues --- 0.01220 0.01463 0.01473 0.01623 0.01734 Eigenvalues --- 0.01756 0.01774 0.01947 0.02012 0.02018 Eigenvalues --- 0.02039 0.02083 0.02088 0.02118 0.02126 Eigenvalues --- 0.02131 0.02159 0.02166 0.02174 0.02199 Eigenvalues --- 0.02249 0.02257 0.02315 0.02419 0.02448 Eigenvalues --- 0.02486 0.03469 0.03706 0.04591 0.04868 Eigenvalues --- 0.05544 0.06383 0.06443 0.07062 0.07736 Eigenvalues --- 0.07990 0.08038 0.09506 0.12820 0.13474 Eigenvalues --- 0.15527 0.15752 0.15947 0.15986 0.15992 Eigenvalues --- 0.16002 0.16007 0.16009 0.16039 0.16249 Eigenvalues --- 0.16317 0.17382 0.19332 0.20856 0.22061 Eigenvalues --- 0.22643 0.22983 0.23577 0.23697 0.23841 Eigenvalues --- 0.24021 0.24135 0.24417 0.24810 0.25004 Eigenvalues --- 0.25038 0.25093 0.25333 0.25771 0.25859 Eigenvalues --- 0.26735 0.27715 0.31394 0.32826 0.33783 Eigenvalues --- 0.34377 0.34717 0.35006 0.35083 0.35310 Eigenvalues --- 0.35381 0.35397 0.35527 0.35567 0.35713 Eigenvalues --- 0.35914 0.35980 0.36543 0.37031 0.38670 Eigenvalues --- 0.38984 0.39949 0.40576 0.41290 0.41918 Eigenvalues --- 0.42846 0.43408 0.44119 0.44328 0.44940 Eigenvalues --- 0.45334 0.45942 0.46062 0.46105 0.48327 Eigenvalues --- 0.48789 0.50021 0.50562 0.50929 0.51165 Eigenvalues --- 0.52580 0.53411 0.54411 0.54938 0.57892 Eigenvalues --- 0.59017 0.64856 1.25912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.73976371D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90640 0.09360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 -0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 0.00000 -0.00000 0.00000 0.00000 2.55563 R4 2.59920 -0.00000 0.00000 -0.00001 -0.00001 2.59919 R5 1.83088 0.00000 -0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 -0.00000 -0.00000 -0.00000 2.68544 R7 2.57975 -0.00000 -0.00000 -0.00000 -0.00000 2.57975 R8 2.49921 0.00000 -0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 -0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55824 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 -0.00000 0.00000 0.00000 2.73709 R13 2.53877 0.00000 0.00000 -0.00000 0.00000 2.53877 R14 2.54734 -0.00000 -0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 0.00000 -0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 -0.00000 0.00000 0.00000 2.04046 R18 2.94439 0.00000 -0.00000 0.00000 0.00000 2.94439 R19 2.05501 0.00000 -0.00000 0.00000 0.00000 2.05501 R20 2.06514 0.00000 -0.00000 0.00000 0.00000 2.06515 R21 2.97778 0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 -0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 0.00000 -0.00000 0.00000 0.00000 2.64308 R25 2.62780 0.00000 -0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 -0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 0.00000 -0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 -0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 -0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 -0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65549 0.00000 0.00000 0.00000 0.00000 2.65549 R37 2.65639 0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 -0.00000 -0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R40 2.65520 0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 0.00000 -0.00000 0.00000 0.00000 2.70808 R44 2.62339 -0.00000 -0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 -0.00000 0.00000 0.00000 2.04717 A1 1.54990 -0.00000 -0.00000 0.00000 0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 -0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 -0.00000 0.00000 0.00000 2.10988 A7 2.26196 -0.00000 -0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 -0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 -0.00000 0.00000 0.00000 2.12101 A12 1.92808 -0.00000 -0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 -0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97180 -0.00000 -0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 0.00000 0.00000 0.00000 0.00000 1.87489 A17 1.90648 -0.00000 -0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88089 0.00000 -0.00000 0.00000 0.00000 1.88089 A20 1.91387 0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83182 0.00000 0.00000 0.00000 0.00000 1.83182 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 -0.00000 0.00000 0.00000 0.00000 1.95418 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93723 -0.00000 0.00000 -0.00000 -0.00000 1.93723 A26 1.86238 0.00000 -0.00000 0.00001 0.00000 1.86238 A27 2.09782 -0.00000 -0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 A30 2.08131 -0.00000 -0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06836 -0.00000 -0.00000 -0.00000 -0.00000 2.06836 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 -0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 -0.00000 0.00000 0.00000 2.07673 A38 2.15286 -0.00000 -0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 -0.00000 0.00000 0.00000 2.12058 A40 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A41 2.10256 -0.00000 -0.00000 0.00000 -0.00000 2.10256 A42 2.11810 -0.00000 0.00000 -0.00000 -0.00000 2.11810 A43 2.23936 -0.00000 -0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 -0.00000 0.00000 0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 0.00000 -0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 -0.00000 -0.00000 -0.00000 -0.00000 2.12990 A49 1.94980 -0.00000 -0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 0.00000 0.00000 -0.00000 0.00000 2.09959 A51 2.23378 0.00000 -0.00000 0.00000 -0.00000 2.23378 A52 1.99945 0.00000 0.00000 -0.00000 0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 -0.00000 0.00000 0.00000 2.19003 A55 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 -0.00000 -0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 -0.00000 -0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 0.00000 -0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 0.00000 2.09972 A63 2.09153 0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 0.00000 0.00000 -0.00000 0.00000 2.09095 A65 2.09471 0.00000 -0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 -0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 -0.00000 -0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 -0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 0.00000 2.09838 A73 3.14055 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 -0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 -0.00000 0.00000 0.00000 -0.00090 D4 3.13373 0.00000 -0.00000 0.00000 -0.00000 3.13372 D5 -2.91545 0.00000 0.00000 0.00001 0.00001 -2.91544 D6 -0.82131 -0.00000 0.00000 0.00000 0.00001 -0.82130 D7 1.26452 0.00000 0.00000 0.00001 0.00001 1.26453 D8 0.00271 -0.00000 -0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 0.00000 -0.00000 0.00000 0.00000 -3.11971 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13450 -0.00000 -0.00000 0.00000 0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 -0.00000 0.00000 0.00000 -3.13457 D18 3.11886 -0.00000 -0.00000 -0.00000 -0.00000 3.11886 D19 -0.02073 -0.00000 -0.00000 -0.00000 -0.00000 -0.02073 D20 1.79787 0.00000 -0.00000 0.00001 0.00001 1.79788 D21 -0.31738 0.00000 -0.00000 0.00001 0.00001 -0.31737 D22 -2.39213 0.00000 -0.00000 0.00001 0.00001 -2.39212 D23 -1.31324 0.00000 -0.00000 0.00001 0.00001 -1.31323 D24 2.85470 0.00000 -0.00000 0.00002 0.00001 2.85471 D25 0.77995 0.00000 -0.00000 0.00001 0.00001 0.77996 D26 0.01038 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 -0.00000 -0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12486 -0.00000 -0.00000 0.00001 0.00001 1.12487 D31 -0.97855 0.00000 -0.00000 0.00001 0.00001 -0.97854 D32 -3.04394 -0.00000 0.00000 0.00001 0.00001 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00001 -3.06636 D34 1.11341 0.00000 -0.00000 0.00001 0.00001 1.11342 D35 -0.95197 -0.00000 0.00000 0.00000 0.00001 -0.95197 D36 -0.98295 0.00000 0.00000 0.00001 0.00001 -0.98294 D37 -3.08636 0.00000 -0.00000 0.00001 0.00001 -3.08635 D38 1.13144 0.00000 0.00000 0.00001 0.00001 1.13145 D39 -0.04790 -0.00000 0.00000 -0.00001 -0.00000 -0.04790 D40 -3.13344 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98558 0.00000 0.00000 -0.00001 -0.00001 1.98557 D42 -1.09996 0.00000 0.00000 -0.00001 -0.00000 -1.09997 D43 -2.18727 -0.00000 0.00000 -0.00001 -0.00001 -2.18728 D44 1.01037 -0.00000 0.00000 -0.00001 -0.00001 1.01037 D45 0.12320 0.00000 -0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 -0.00000 0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 -0.00000 0.00000 -0.00000 -1.91755 D48 1.23015 -0.00000 -0.00000 0.00000 -0.00000 1.23015 D49 2.25802 0.00000 -0.00000 0.00001 0.00000 2.25802 D50 -0.87746 0.00000 -0.00000 0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03005 -0.00000 -0.00000 -0.00000 -0.00001 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05729 -0.00000 -0.00000 -0.00001 -0.00001 3.05728 D55 0.05676 -0.00000 -0.00000 -0.00000 -0.00000 0.05676 D56 -3.13049 -0.00000 -0.00000 0.00000 0.00000 -3.13049 D57 -3.02984 -0.00000 -0.00000 0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 -0.00000 0.00000 0.00000 0.06610 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05513 0.00000 -0.00000 0.00000 0.00000 -0.05513 D61 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D62 -3.13526 0.00000 0.00000 0.00001 0.00001 -3.13526 D63 -3.11829 0.00000 -0.00000 0.00000 0.00000 -3.11829 D64 0.08765 -0.00000 -0.00000 -0.00000 -0.00000 0.08765 D65 0.08463 -0.00000 0.00000 -0.00000 -0.00000 0.08463 D66 -2.99261 -0.00000 0.00000 -0.00001 -0.00001 -2.99262 D67 -0.03862 0.00000 -0.00000 0.00000 0.00000 -0.03862 D68 3.03559 0.00000 -0.00000 0.00001 0.00001 3.03559 D69 3.05859 0.00000 0.00000 -0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06697 0.00000 0.00000 -0.00000 -0.00000 0.06697 D72 -3.12472 -0.00000 0.00000 -0.00000 -0.00000 -3.12472 D73 -3.08064 0.00000 0.00000 -0.00000 0.00000 -3.08064 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D76 3.13885 0.00000 -0.00000 0.00000 -0.00000 3.13885 D77 -3.12686 -0.00000 0.00000 -0.00000 0.00000 -3.12686 D78 0.00490 -0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08536 -0.00000 0.00003 0.00000 0.00003 -3.08533 D80 0.05605 0.00000 0.00003 0.00000 0.00003 0.05608 D81 0.06656 0.00000 0.00003 0.00000 0.00003 0.06659 D82 -3.07522 0.00000 0.00003 0.00000 0.00003 -3.07519 D83 -3.13929 0.00000 0.00000 -0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00746 D85 0.00249 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00000 0.00000 -3.13395 D87 3.13951 -0.00000 -0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 0.00000 -0.00000 0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 -0.00000 0.00000 0.00000 3.14021 D91 -0.00093 0.00000 -0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 0.00000 -0.00000 0.00000 -0.00000 3.13561 D94 -0.00416 0.00000 -0.00000 0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D98 -0.00188 0.00000 -0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 -0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.484073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176955 5.324438 7.730517 2 9 0 -0.345270 7.440271 1.384837 3 9 0 2.915230 10.183503 4.809108 4 8 0 2.686216 5.923074 5.016017 5 1 0 1.735579 5.738103 4.988331 6 7 0 5.237229 6.058926 1.638488 7 7 0 4.965513 8.136515 2.516574 8 7 0 4.761339 7.181323 3.468191 9 7 0 1.864882 7.709847 8.758796 10 7 0 -0.067474 9.173212 15.990902 11 6 0 5.246087 7.410388 1.445879 12 6 0 4.925277 5.954667 2.919463 13 6 0 4.394429 7.546027 4.821056 14 6 0 2.881247 7.326785 5.120908 15 6 0 1.987806 8.114022 4.088874 16 6 0 1.181336 7.416942 3.179046 17 6 0 0.431719 8.130429 2.250229 18 6 0 0.407725 9.530789 2.237873 19 6 0 1.238088 10.190922 3.119472 20 6 0 2.023820 9.509816 4.007015 21 6 0 2.526966 7.837112 6.468034 22 6 0 2.183649 7.112163 7.598607 23 6 0 1.746370 5.482863 9.371883 24 6 0 1.628278 6.826752 9.749374 25 6 0 1.266296 7.309690 11.096635 26 6 0 1.077185 6.425039 12.171947 27 6 0 0.734207 6.899691 13.431088 28 6 0 0.574081 8.280097 13.638609 29 6 0 0.763051 9.173589 12.570379 30 6 0 1.105541 8.688932 11.315382 31 6 0 0.220093 8.773633 14.936593 32 1 0 5.471101 7.870656 0.493722 33 1 0 4.806443 5.042272 3.484535 34 1 0 1.164835 6.335428 3.135113 35 1 0 -0.299305 10.040455 1.586079 36 1 0 2.527828 8.913272 6.597163 37 1 0 1.593136 4.604663 9.982457 38 1 0 1.200907 5.356295 12.036552 39 1 0 0.591017 6.210129 14.255380 40 1 0 0.640008 10.238923 12.730593 41 1 0 1.252154 9.372719 10.488027 42 1 0 4.647695 8.594998 4.955572 43 1 0 4.965735 6.936628 5.525694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148848 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825990 4.967622 4.271594 0.000000 5 H 2.808116 4.495829 4.602747 0.968860 0.000000 6 N 6.856935 5.756453 5.697074 4.234835 4.856534 7 N 6.547445 5.474487 3.694528 4.042491 4.721699 8 N 5.319256 5.521311 3.770844 2.878384 3.680887 9 N 2.616281 7.702773 4.777263 4.227947 4.256864 10 N 9.385334 14.711131 11.616786 11.772608 11.666514 11 C 7.298455 5.591770 4.943114 4.637988 5.260149 12 C 5.576442 5.686894 5.049169 3.067561 3.808055 13 C 4.279908 5.855214 3.023980 2.364314 3.219635 14 C 3.363849 4.937765 2.873885 1.421072 1.963172 15 C 4.591201 3.634418 2.379413 2.479440 2.552965 16 C 5.107418 2.355898 3.649295 2.805489 2.529664 17 C 6.399453 1.352380 4.114706 4.195803 3.862704 18 C 7.140917 2.380112 3.650324 5.091681 4.869567 19 C 6.769481 3.616913 2.380699 4.889630 4.854660 20 C 5.604044 4.095293 1.375434 3.784385 3.907925 21 C 2.833709 5.852017 2.899713 2.407749 2.687313 22 C 1.792598 6.716697 4.213033 2.887261 2.983680 23 C 1.704285 8.485241 6.654410 4.477797 4.390990 24 C 2.575613 8.616077 6.109849 4.933613 4.885100 25 C 4.012640 9.845467 7.107094 6.396311 6.324673 26 C 4.706072 10.927754 8.468521 7.351753 7.246357 27 C 6.087648 12.106595 9.480444 8.693534 8.580919 28 C 6.797843 12.316876 9.330810 9.185083 9.090551 29 C 6.343449 11.373175 8.117211 8.445874 8.380681 30 C 5.031800 10.113344 6.916670 7.059073 7.009702 31 C 8.225192 13.628924 10.574377 10.612505 10.510901 32 H 8.349002 5.899957 5.523070 5.656838 6.221207 33 H 5.002219 6.057993 5.635907 2.759821 3.489382 34 H 4.812923 2.562140 4.546848 2.454065 2.029030 35 H 8.131839 2.608365 4.554296 6.134382 5.850326 36 H 3.779859 6.131294 2.227265 3.386206 3.646601 37 H 2.435191 9.258356 7.722366 5.253433 5.123112 38 H 4.415385 10.963241 8.858713 7.198284 7.078776 39 H 6.772997 12.963053 10.508174 9.478295 9.349386 40 H 7.177404 11.727293 8.241943 9.073488 9.022210 41 H 4.984747 9.442149 5.972714 6.625668 6.609900 42 H 4.949894 6.246058 2.355045 3.315153 4.079626 43 H 3.903549 6.753305 3.906439 2.546226 3.486994 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049661 6.982929 6.054692 0.000000 10 N 15.615071 14.420930 13.568468 7.627503 0.000000 11 C 1.365147 1.323772 2.092176 8.062319 15.585223 12 C 1.322528 2.219099 1.353759 6.822352 14.357894 13 C 3.612550 2.446518 1.448404 4.683080 12.137618 14 C 4.391510 3.432548 2.507464 3.796572 11.413195 15 C 4.559228 3.367399 2.991264 4.688991 12.124534 16 C 4.546185 3.908536 3.599381 5.629088 12.991830 17 C 5.268612 4.541615 4.596721 6.677746 13.789223 18 C 5.978060 4.774422 5.097805 6.925429 13.765881 19 C 5.937999 4.298578 4.646782 6.192784 12.977439 20 C 5.276794 3.572244 3.634036 5.083755 12.169649 21 C 5.816526 4.652976 3.797569 2.387916 9.959985 22 C 6.779135 5.883462 4.869250 1.343457 8.930067 23 C 8.504313 8.024963 6.843127 2.312872 7.792311 24 C 8.910699 8.072547 7.028161 1.347992 6.880270 25 C 10.333889 9.380048 8.391958 2.446206 5.404212 26 C 11.331097 10.548671 9.481577 3.731058 4.842223 27 C 12.651067 11.771164 10.749717 4.874945 3.516282 28 C 13.064511 11.958468 11.053408 5.079756 2.596639 29 C 12.215794 10.946013 10.139292 4.229035 3.519908 30 C 10.845739 9.624115 8.787272 2.841011 4.844685 31 C 14.469999 13.310965 12.437146 6.480906 1.163583 32 H 2.155818 2.101959 3.134711 9.018987 16.508636 33 H 2.151057 3.246012 2.139589 6.602013 14.043823 34 H 4.347496 4.251077 3.709625 5.831372 13.222818 35 H 6.819716 5.675308 6.109591 7.846229 14.432768 36 H 6.330608 4.816312 4.216477 2.561325 9.749128 37 H 9.220418 8.921117 7.688456 3.348636 7.728563 38 H 11.176105 10.608104 9.456438 4.089469 5.640437 39 H 13.446044 12.674650 11.605957 5.838178 3.496500 40 H 12.713835 11.289654 10.588974 4.865358 3.502269 41 H 10.255554 8.880389 8.148293 2.476049 5.662407 42 H 4.216901 2.501984 2.055162 4.795004 12.014394 43 H 3.994301 3.239527 2.082059 4.545999 11.826076 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535800 0.000000 14 C 4.370961 3.302594 1.558107 0.000000 15 C 4.254047 3.828717 2.578865 1.575777 0.000000 16 C 4.418836 4.027745 3.610654 2.582374 1.401463 17 C 4.933921 5.037249 4.759595 3.858346 2.408794 18 C 5.341638 5.801852 5.148390 4.391792 2.816041 19 C 5.157164 5.619717 4.455709 3.861217 2.411500 20 C 4.620608 4.715963 3.184166 2.596452 1.398656 21 C 5.726932 4.678445 2.506927 1.483474 2.455153 22 C 6.879210 5.545332 3.576391 2.582963 3.655175 23 C 8.876087 7.208452 5.654989 4.770617 5.906901 24 C 9.076189 7.634030 5.697128 4.821065 5.816149 25 C 10.439635 9.060374 7.015979 6.190127 7.090575 26 C 11.549857 10.031825 8.142255 7.333821 8.307705 27 C 12.816517 11.355721 9.378040 8.593677 9.503845 28 C 13.086126 11.800026 9.637590 8.875981 9.655239 29 C 12.122747 10.992077 8.711364 7.961912 8.634734 30 C 10.778956 9.620710 7.368805 6.586356 7.302831 31 C 14.460927 13.209721 11.011639 10.272428 11.010582 32 H 1.081240 3.138974 4.471066 5.330478 5.011756 33 H 3.155531 1.079764 2.867897 3.406332 4.212551 34 H 4.545950 3.785816 3.839040 2.805752 2.179527 35 H 6.139078 6.765193 6.222410 5.474937 3.899488 36 H 6.015257 5.294014 2.916867 2.195717 2.687367 37 H 9.699965 7.925375 6.568024 5.718727 6.870640 38 H 11.521508 9.866625 8.188828 7.384613 8.449252 39 H 13.681872 12.138949 10.259486 9.483178 10.437130 40 H 12.512448 11.531550 9.160138 8.450503 9.000615 41 H 10.077832 9.080643 6.732403 5.970407 6.563129 42 H 3.752242 3.345765 1.087464 2.180835 2.838577 43 H 4.116788 2.785377 1.092828 2.158972 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400620 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403213 2.742953 2.396261 1.367118 0.000000 21 C 3.578366 4.718683 5.025334 4.291211 3.017897 22 C 4.542030 5.719377 6.143380 5.516837 4.321321 23 C 6.512385 7.710764 8.310943 7.843266 6.713802 24 C 6.611905 7.705096 8.076151 7.444830 6.350588 25 C 7.918771 8.923510 9.173227 8.481593 7.461709 26 C 9.048037 10.087887 10.429749 9.805868 8.779411 27 C 10.274815 11.252458 11.502927 10.835844 9.863519 28 C 10.512670 11.390253 11.470339 10.711881 9.817410 29 C 9.563362 10.378027 10.344782 9.517366 8.662204 30 C 8.235513 9.107303 9.143131 8.333456 7.411431 31 C 11.874531 12.704421 12.722656 11.945265 11.101849 32 H 5.081232 5.343050 5.606771 5.495144 5.187854 33 H 4.344397 5.495310 6.407001 6.274952 5.289133 34 H 1.082532 2.131316 3.404201 3.856222 3.402177 35 H 3.407736 2.150277 1.088342 2.176583 3.396972 36 H 3.966808 4.889004 4.886673 3.923028 2.705320 37 H 7.373255 8.577137 9.254755 8.856236 7.742863 38 H 9.094067 10.200960 10.680339 10.143437 9.077576 39 H 11.157511 12.158807 12.469196 11.843727 10.861392 40 H 9.974400 10.692388 10.519153 9.629831 8.862693 41 H 7.566457 8.371243 8.294762 7.413855 6.528229 42 H 4.069338 5.030821 5.122396 4.188515 2.936217 43 H 4.478742 5.719365 6.189902 5.502334 4.193154 21 22 23 24 25 21 C 0.000000 22 C 1.386223 0.000000 23 C 3.818922 2.447518 0.000000 24 C 3.549037 2.239575 1.400887 0.000000 25 C 4.826118 3.621707 2.557838 1.476270 0.000000 26 C 6.052309 4.755191 3.029168 2.516731 1.405227 27 C 7.250991 6.013640 4.416902 3.789419 2.429174 28 C 7.444941 6.358962 5.234857 4.283653 2.807575 29 C 6.491239 5.566515 4.981842 3.770189 2.428846 30 C 5.122776 4.178868 3.803516 2.488644 1.405703 31 C 8.826961 7.775736 6.642641 5.716692 4.240630 32 H 6.660440 7.865243 9.919523 10.075918 11.420020 33 H 4.680642 5.299914 6.649740 7.247987 8.695855 34 H 3.901130 4.643714 6.321579 6.648657 8.021553 35 H 6.056072 7.133754 9.250686 8.982364 10.017927 36 H 1.083880 2.089340 4.480788 3.885768 4.940464 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238693 4.872804 2.722868 2.752467 2.168749 39 H 8.187658 6.903823 5.070729 4.664786 3.412141 40 H 6.967708 6.204574 5.926641 4.637591 3.412105 41 H 4.488160 3.785042 4.076887 2.677503 2.150975 42 H 2.712826 3.905888 6.132446 5.934991 7.127310 43 H 2.765225 3.473871 5.222156 5.384251 6.697791 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417737 1.405071 0.000000 29 C 2.794987 2.431514 1.405401 0.000000 30 C 2.420685 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728855 32 H 12.560941 13.811459 14.033407 13.027241 11.697694 33 H 9.554608 10.907201 11.467415 10.768907 9.397712 34 H 9.037703 10.320414 10.698325 9.861076 8.512303 35 H 11.270605 12.297837 12.211680 11.069548 9.922679 36 H 6.274861 7.346708 7.334848 6.233900 4.933034 37 H 2.893759 4.230599 5.283440 5.316151 4.323852 38 H 1.084368 2.131810 3.392361 3.879230 3.411107 39 H 2.150172 1.084185 2.159968 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148270 1.083317 42 H 8.338665 9.488089 9.596282 8.567994 7.280307 43 H 7.717203 8.966741 9.322602 8.502595 7.175804 31 32 33 34 35 31 C 0.000000 32 H 15.394317 0.000000 33 H 12.888262 4.169710 0.000000 34 H 12.087693 5.279943 3.880161 0.000000 35 H 13.420538 6.260900 7.392877 4.274394 0.000000 36 H 8.653972 6.855793 5.464904 4.526458 5.862951 37 H 6.618838 10.758319 7.262221 7.075671 10.179801 38 H 4.588075 12.561589 9.286308 8.955201 11.550082 39 H 2.678281 14.695435 11.625181 11.135767 13.265567 40 H 2.681388 13.367467 11.395348 10.372365 11.185790 41 H 4.605843 10.951797 8.968536 7.956011 9.060771 42 H 10.920456 4.594646 3.848508 4.533216 6.157568 43 H 10.698632 5.142815 2.789317 4.530249 7.271517 36 37 38 39 40 36 H 0.000000 37 H 5.558595 0.000000 38 H 6.633232 2.222184 0.000000 39 H 8.349043 4.673289 2.454424 0.000000 40 H 6.552875 6.340788 4.963502 4.307965 0.000000 41 H 4.120347 4.806894 4.304906 4.963066 2.480752 42 H 2.699992 7.107932 8.515271 10.422605 8.900281 43 H 3.316407 6.056007 7.685223 9.791495 9.029265 41 42 43 41 H 0.000000 42 H 6.537784 0.000000 43 H 6.659577 1.782240 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101332 0.0577631 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876509758 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000020 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1792 1281. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2947 852. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000205 0.000000294 -0.000000422 2 9 -0.000000780 0.000000141 0.000000182 3 9 -0.000000875 -0.000000065 -0.000000513 4 8 0.000000260 0.000000518 0.000000135 5 1 -0.000000671 -0.000000053 -0.000000229 6 7 -0.000000794 0.000000662 -0.000000708 7 7 -0.000000526 0.000000530 0.000000103 8 7 -0.000000326 0.000000233 -0.000000668 9 7 0.000000067 0.000000152 0.000000327 10 7 0.000000838 -0.000000671 0.000000118 11 6 -0.000000299 -0.000000226 -0.000000248 12 6 -0.000000370 0.000000410 0.000000143 13 6 0.000000111 0.000000662 -0.000000231 14 6 -0.000000351 -0.000001016 0.000000134 15 6 -0.000000770 0.000001074 -0.000000825 16 6 -0.000000290 -0.000000366 0.000000442 17 6 -0.000000254 0.000000546 0.000000598 18 6 -0.000000596 0.000000075 0.000000177 19 6 -0.000000627 0.000000267 0.000000092 20 6 0.000000561 0.000000167 0.000001050 21 6 0.000000072 0.000000498 0.000000381 22 6 0.000000164 -0.000000796 -0.000000339 23 6 0.000000293 -0.000000468 0.000000074 24 6 0.000000453 0.000000065 -0.000000316 25 6 0.000000465 -0.000000235 -0.000000020 26 6 0.000000420 -0.000000256 0.000000643 27 6 0.000000795 -0.000000654 -0.000000349 28 6 0.000000594 -0.000000325 0.000000067 29 6 0.000000603 -0.000000579 0.000000129 30 6 0.000000344 0.000000131 0.000000378 31 6 0.000000957 -0.000000369 0.000000449 32 1 -0.000000683 0.000000461 -0.000000299 33 1 -0.000000194 0.000000173 -0.000000648 34 1 -0.000000276 0.000000151 -0.000000235 35 1 -0.000000510 0.000000399 0.000000299 36 1 -0.000000080 -0.000000153 0.000000143 37 1 0.000000365 -0.000000202 -0.000000001 38 1 0.000000581 -0.000000393 -0.000000086 39 1 0.000000781 -0.000000532 0.000000112 40 1 0.000000527 -0.000000297 0.000000286 41 1 0.000000317 -0.000000262 0.000000287 42 1 -0.000000425 0.000000171 -0.000000189 43 1 -0.000000075 0.000000137 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001074 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000826 RMS 0.000000149 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 22 DE= -1.07D-10 DEPred=-5.48D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 8.04D-05 DXMaxT set to 9.26D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00077 0.00325 0.00374 0.00720 0.01009 Eigenvalues --- 0.01219 0.01470 0.01474 0.01618 0.01734 Eigenvalues --- 0.01756 0.01774 0.01949 0.02013 0.02018 Eigenvalues --- 0.02040 0.02083 0.02088 0.02126 0.02127 Eigenvalues --- 0.02130 0.02159 0.02166 0.02174 0.02209 Eigenvalues --- 0.02247 0.02262 0.02297 0.02418 0.02451 Eigenvalues --- 0.02488 0.03478 0.03687 0.04595 0.04879 Eigenvalues --- 0.05524 0.06391 0.06535 0.07121 0.07752 Eigenvalues --- 0.07896 0.08022 0.09536 0.12837 0.13172 Eigenvalues --- 0.15516 0.15708 0.15946 0.15975 0.15988 Eigenvalues --- 0.15995 0.16002 0.16009 0.16028 0.16192 Eigenvalues --- 0.16383 0.17192 0.19332 0.20394 0.22056 Eigenvalues --- 0.22667 0.22975 0.23493 0.23622 0.23879 Eigenvalues --- 0.23966 0.24152 0.24383 0.24842 0.25023 Eigenvalues --- 0.25035 0.25128 0.25470 0.25634 0.25789 Eigenvalues --- 0.26568 0.27742 0.31569 0.32844 0.33689 Eigenvalues --- 0.34426 0.34710 0.35007 0.35090 0.35310 Eigenvalues --- 0.35378 0.35396 0.35476 0.35576 0.35686 Eigenvalues --- 0.35907 0.35960 0.36508 0.37643 0.38680 Eigenvalues --- 0.38989 0.39942 0.40533 0.41316 0.41919 Eigenvalues --- 0.42608 0.42963 0.44097 0.44276 0.44939 Eigenvalues --- 0.45294 0.45875 0.46029 0.46120 0.48353 Eigenvalues --- 0.48835 0.49911 0.50591 0.50890 0.51459 Eigenvalues --- 0.52750 0.53744 0.53942 0.54897 0.55747 Eigenvalues --- 0.59077 0.64756 1.25695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.64399919D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.67175708D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68544 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94439 0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 -0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65549 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 -0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 -0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87489 0.00000 0.00000 0.00000 0.00000 1.87489 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88089 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83182 0.00000 0.00000 0.00000 0.00000 1.83182 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95418 -0.00000 0.00000 0.00000 0.00000 1.95418 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93723 -0.00000 0.00000 -0.00000 -0.00000 1.93723 A26 1.86238 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06371 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 -0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 A41 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10256 A42 2.11810 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 -0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 -0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 D4 3.13372 -0.00000 0.00000 0.00001 0.00001 3.13373 D5 -2.91544 0.00000 0.00000 0.00001 0.00001 -2.91544 D6 -0.82130 -0.00000 0.00000 0.00000 0.00000 -0.82130 D7 1.26453 0.00000 0.00000 0.00001 0.00001 1.26454 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 0.00000 0.00000 -3.11970 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11886 -0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79788 0.00000 0.00000 0.00001 0.00001 1.79788 D21 -0.31737 0.00000 0.00000 0.00001 0.00001 -0.31736 D22 -2.39212 0.00000 0.00000 0.00001 0.00001 -2.39211 D23 -1.31323 0.00000 0.00000 0.00001 0.00001 -1.31322 D24 2.85471 0.00000 0.00000 0.00001 0.00001 2.85472 D25 0.77996 0.00000 0.00000 0.00001 0.00001 0.77997 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 -0.00000 0.00000 -0.00000 -0.00000 1.12486 D31 -0.97854 0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06636 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 -0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04790 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 -0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01037 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91755 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D49 2.25802 0.00000 0.00000 0.00000 0.00000 2.25802 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05728 D55 0.05676 0.00000 0.00000 0.00000 0.00000 0.05676 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06610 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05513 0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06691 0.00000 0.00000 0.00000 0.00000 0.06691 D62 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11829 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D64 0.08765 -0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08463 -0.00000 0.00000 -0.00000 -0.00000 0.08463 D66 -2.99262 -0.00000 0.00000 -0.00000 -0.00000 -2.99262 D67 -0.03862 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03559 0.00000 0.00000 0.00000 0.00000 3.03559 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06697 -0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08064 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00001 -0.00001 0.00489 D79 -3.08533 -0.00000 0.00000 -0.00007 -0.00007 -3.08539 D80 0.05608 -0.00000 0.00000 -0.00007 -0.00007 0.05601 D81 0.06659 -0.00000 0.00000 -0.00007 -0.00007 0.06652 D82 -3.07519 -0.00000 0.00000 -0.00007 -0.00007 -3.07526 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00001 -0.00001 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13561 0.00000 0.00000 0.00001 0.00001 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.083027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176973 5.324439 7.730521 2 9 0 -0.345266 7.440234 1.384834 3 9 0 2.915198 10.183508 4.809104 4 8 0 2.686228 5.923076 5.016021 5 1 0 1.735593 5.738097 4.988331 6 7 0 5.237230 6.058941 1.638491 7 7 0 4.965512 8.136532 2.516574 8 7 0 4.761339 7.181341 3.468192 9 7 0 1.864882 7.709847 8.758797 10 7 0 -0.067470 9.173213 15.990903 11 6 0 5.246086 7.410403 1.445879 12 6 0 4.925282 5.954684 2.919467 13 6 0 4.394427 7.546046 4.821056 14 6 0 2.881247 7.326789 5.120910 15 6 0 1.987799 8.114015 4.088872 16 6 0 1.181338 7.416925 3.179045 17 6 0 0.431715 8.130402 2.250225 18 6 0 0.407708 9.530761 2.237865 19 6 0 1.238061 10.190905 3.119465 20 6 0 2.023799 9.509810 4.007012 21 6 0 2.526963 7.837115 6.468035 22 6 0 2.183654 7.112164 7.598609 23 6 0 1.746387 5.482863 9.371887 24 6 0 1.628284 6.826752 9.749376 25 6 0 1.266299 7.309690 11.096637 26 6 0 1.077113 6.425033 12.171930 27 6 0 0.734135 6.899686 13.431071 28 6 0 0.574085 8.280097 13.638610 29 6 0 0.763127 9.173594 12.570397 30 6 0 1.105616 8.688938 11.315401 31 6 0 0.220097 8.773634 14.936594 32 1 0 5.471099 7.870669 0.493721 33 1 0 4.806451 5.042289 3.484539 34 1 0 1.164851 6.335410 3.135110 35 1 0 -0.299324 10.040420 1.586066 36 1 0 2.527816 8.913275 6.597164 37 1 0 1.593165 4.604661 9.982463 38 1 0 1.200771 5.356283 12.036521 39 1 0 0.590887 6.210118 14.255350 40 1 0 0.640141 10.238933 12.730625 41 1 0 1.252284 9.372729 10.488059 42 1 0 4.647681 8.595021 4.955568 43 1 0 4.965740 6.936655 5.525696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148847 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825989 4.967620 4.271595 0.000000 5 H 2.808119 4.495824 4.602746 0.968861 0.000000 6 N 6.856930 5.756438 5.697076 4.234830 4.856525 7 N 6.547446 5.474489 3.694536 4.042494 4.721700 8 N 5.319255 5.521307 3.770848 2.878383 3.680885 9 N 2.616280 7.702777 4.777263 4.227946 4.256868 10 N 9.385335 14.711140 11.616782 11.772607 11.666518 11 C 7.298453 5.591765 4.943120 4.637987 5.260145 12 C 5.576437 5.686883 5.049170 3.067556 3.808047 13 C 4.279909 5.855212 3.023982 2.364315 3.219636 14 C 3.363848 4.937765 2.873886 1.421072 1.963172 15 C 4.591201 3.634418 2.379413 2.479440 2.552963 16 C 5.107418 2.355898 3.649295 2.805488 2.529660 17 C 6.399452 1.352381 4.114705 4.195801 3.862699 18 C 7.140918 2.380112 3.650323 5.091680 4.869563 19 C 6.769481 3.616913 2.380698 4.889630 4.854657 20 C 5.604043 4.095293 1.375433 3.784385 3.907923 21 C 2.833708 5.852020 2.899714 2.407748 2.687316 22 C 1.792597 6.716700 4.213033 2.887260 2.983684 23 C 1.704285 8.485242 6.654410 4.477796 4.390994 24 C 2.575613 8.616080 6.109849 4.933612 4.885104 25 C 4.012640 9.845471 7.107093 6.396310 6.324677 26 C 4.706073 10.927728 8.468524 7.351751 7.246349 27 C 6.087648 12.106574 9.480445 8.693532 8.580913 28 C 6.797844 12.316883 9.330807 9.185082 9.090555 29 C 6.343451 11.373210 8.117205 8.445874 8.380696 30 C 5.031801 10.113381 6.916663 7.059073 7.009718 31 C 8.225193 13.628932 10.574373 10.612504 10.510906 32 H 8.349001 5.899954 5.523077 5.656838 6.221204 33 H 5.002212 6.057978 5.635907 2.759813 3.489371 34 H 4.812925 2.562140 4.546849 2.454065 2.029028 35 H 8.131841 2.608366 4.554295 6.134382 5.850323 36 H 3.779858 6.131300 2.227267 3.386207 3.646603 37 H 2.435191 9.258359 7.722367 5.253432 5.123116 38 H 4.415385 10.963190 8.858720 7.198281 7.078757 39 H 6.772997 12.963014 10.508178 9.478293 9.349374 40 H 7.177405 11.727349 8.241933 9.073489 9.022232 41 H 4.984748 9.442214 5.972703 6.625670 6.609928 42 H 4.949896 6.246054 2.355046 3.315153 4.079626 43 H 3.903551 6.753304 3.906441 2.546229 3.486997 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982930 6.054691 0.000000 10 N 15.615065 14.420928 13.568465 7.627502 0.000000 11 C 1.365147 1.323772 2.092175 8.062318 15.585220 12 C 1.322528 2.219099 1.353759 6.822347 14.357888 13 C 3.612550 2.446518 1.448404 4.683079 12.137614 14 C 4.391507 3.432551 2.507464 3.796572 11.413193 15 C 4.559221 3.367403 2.991262 4.688994 12.124536 16 C 4.546173 3.908538 3.599377 5.629092 12.991835 17 C 5.268600 4.541618 4.596717 6.677750 13.789230 18 C 5.978049 4.774425 5.097803 6.925434 13.765889 19 C 5.937993 4.298583 4.646781 6.192788 12.977443 20 C 5.276791 3.572250 3.634037 5.083757 12.169649 21 C 5.816523 4.652979 3.797569 2.387916 9.959983 22 C 6.779130 5.883463 4.869249 1.343457 8.930067 23 C 8.504309 8.024964 6.843126 2.312873 7.792313 24 C 8.910695 8.072549 7.028161 1.347992 6.880270 25 C 10.333885 9.380049 8.391957 2.446205 5.404212 26 C 11.331105 10.548686 9.481591 3.731059 4.842222 27 C 12.651074 11.771176 10.749728 4.874946 3.516282 28 C 13.064506 11.958467 11.053405 5.079755 2.596639 29 C 12.215779 10.946000 10.139276 4.229033 3.519908 30 C 10.845723 9.624101 8.787255 2.841008 4.844685 31 C 14.469994 13.310964 12.437143 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018988 16.508634 33 H 2.151057 3.246012 2.139590 6.602006 14.043816 34 H 4.347479 4.251076 3.709618 5.831378 13.222827 35 H 6.819704 5.675309 6.109587 7.846237 14.432779 36 H 6.330607 4.816317 4.216478 2.561323 9.749124 37 H 9.220413 8.921117 7.688454 3.348636 7.728566 38 H 11.176125 10.608131 9.456465 4.089472 5.640437 39 H 13.446058 12.674670 11.605977 5.838179 3.496500 40 H 12.713811 11.289631 10.588947 4.865356 3.502268 41 H 10.255528 8.880362 8.148263 2.476045 5.662406 42 H 4.216902 2.501983 2.055163 4.795004 12.014391 43 H 3.994302 3.239524 2.082059 4.545997 11.826071 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535800 0.000000 14 C 4.370961 3.302590 1.558107 0.000000 15 C 4.254047 3.828711 2.578864 1.575778 0.000000 16 C 4.418832 4.027734 3.610652 2.582374 1.401463 17 C 4.933918 5.037239 4.759593 3.858346 2.408794 18 C 5.341635 5.801843 5.148388 4.391792 2.816040 19 C 5.157164 5.619712 4.455708 3.861217 2.411499 20 C 4.620611 4.715960 3.184166 2.596452 1.398656 21 C 5.726932 4.678441 2.506926 1.483474 2.455155 22 C 6.879209 5.545327 3.576390 2.582962 3.655177 23 C 8.876086 7.208447 5.654989 4.770617 5.906902 24 C 9.076189 7.634026 5.697128 4.821064 5.816151 25 C 10.439634 9.060370 7.015979 6.190126 7.090576 26 C 11.549868 10.031835 8.142272 7.333823 8.307698 27 C 12.816527 11.355728 9.378053 8.593678 9.503839 28 C 13.086124 11.800021 9.637588 8.875980 9.655240 29 C 12.122734 10.992060 8.711346 7.961909 8.634744 30 C 10.778943 9.620691 7.368785 6.586353 7.302842 31 C 14.460925 13.209716 11.011635 10.272426 11.010583 32 H 1.081240 3.138974 4.471066 5.330479 5.011756 33 H 3.155531 1.079764 2.867898 3.406326 4.212543 34 H 4.545942 3.785801 3.839038 2.805752 2.179528 35 H 6.139073 6.765183 6.222408 5.474938 3.899488 36 H 6.015260 5.294011 2.916866 2.195718 2.687371 37 H 9.699962 7.925369 6.568023 5.718727 6.870642 38 H 11.521531 9.866648 8.188860 7.384618 8.449238 39 H 13.681889 12.138964 10.259508 9.483180 10.437119 40 H 12.512426 11.531524 9.160108 8.450498 9.000631 41 H 10.077807 9.080613 6.732366 5.970401 6.563150 42 H 3.752242 3.345766 1.087464 2.180835 2.838574 43 H 4.116786 2.785378 1.092828 2.158973 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400620 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578368 4.718686 5.025337 4.291213 3.017899 22 C 4.542033 5.719380 6.143384 5.516840 4.321322 23 C 6.512386 7.710765 8.310945 7.843267 6.713802 24 C 6.611908 7.705099 8.076155 7.444832 6.350589 25 C 7.918774 8.923513 9.173231 8.481595 7.461710 26 C 9.048022 10.087867 10.429732 9.805856 8.779405 27 C 10.274803 11.252442 11.502912 10.835834 9.863512 28 C 10.512675 11.390258 11.470346 10.711884 9.817410 29 C 9.563383 10.378055 10.344811 9.517384 8.662211 30 C 8.235536 9.107333 9.143162 8.333475 7.411440 31 C 11.874536 12.704428 12.722663 11.945269 11.101850 32 H 5.081229 5.343048 5.606770 5.495146 5.187858 33 H 4.344383 5.495297 6.406990 6.274945 5.289127 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407737 2.150278 1.088342 2.176583 3.396973 36 H 3.966813 4.889009 4.886680 3.923034 2.705324 37 H 7.373257 8.577139 9.254759 8.856238 7.742864 38 H 9.094037 10.200920 10.680303 10.143414 9.077564 39 H 11.157488 12.158776 12.469168 11.843708 10.861382 40 H 9.974433 10.692433 10.519199 9.629860 8.862706 41 H 7.566498 8.371297 8.294817 7.413892 6.528246 42 H 4.069334 5.030817 5.122392 4.188511 2.936215 43 H 4.478741 5.719364 6.189901 5.502333 4.193154 21 22 23 24 25 21 C 0.000000 22 C 1.386223 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549037 2.239575 1.400887 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052311 4.755192 3.029167 2.516731 1.405228 27 C 7.250992 6.013641 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234858 4.283653 2.807575 29 C 6.491235 5.566514 4.981844 3.770189 2.428846 30 C 5.122772 4.178867 3.803519 2.488645 1.405704 31 C 8.826959 7.775736 6.642643 5.716692 4.240630 32 H 6.660441 7.865243 9.919522 10.075919 11.420020 33 H 4.680637 5.299907 6.649734 7.247982 8.695850 34 H 3.901134 4.643718 6.321582 6.648662 8.021559 35 H 6.056077 7.133760 9.250690 8.982370 10.017934 36 H 1.083880 2.089340 4.480786 3.885766 4.940462 37 H 4.865382 3.509844 1.080517 2.234558 2.943706 38 H 6.238698 4.872806 2.722865 2.752467 2.168749 39 H 8.187660 6.903824 5.070728 4.664786 3.412141 40 H 6.967702 6.204572 5.926644 4.637591 3.412105 41 H 4.488153 3.785040 4.076891 2.677504 2.150975 42 H 2.712826 3.905888 6.132448 5.934993 7.127310 43 H 2.765224 3.473870 5.222158 5.384252 6.697791 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431514 1.405401 0.000000 30 C 2.420685 2.795618 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728855 32 H 12.560953 13.811468 14.033406 13.027230 11.697682 33 H 9.554617 10.907208 11.467409 10.768889 9.397693 34 H 9.037690 10.320404 10.698332 9.861101 8.512330 35 H 11.270586 12.297821 12.211691 11.069585 9.922717 36 H 6.274863 7.346708 7.334844 6.233892 4.933026 37 H 2.893757 4.230599 5.283443 5.316156 4.323857 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338686 9.488107 9.596280 8.567972 7.280284 43 H 7.717228 8.966761 9.322599 8.502569 7.175775 31 32 33 34 35 31 C 0.000000 32 H 15.394315 0.000000 33 H 12.888256 4.169710 0.000000 34 H 12.087701 5.279936 3.880143 0.000000 35 H 13.420549 6.260896 7.392865 4.274395 0.000000 36 H 8.653968 6.855797 5.464901 4.526464 5.862958 37 H 6.618842 10.758317 7.262213 7.075675 10.179807 38 H 4.588075 12.561610 9.286329 8.955171 11.550040 39 H 2.678282 14.695452 11.625195 11.135746 13.265535 40 H 2.681387 13.367447 11.395321 10.372402 11.185848 41 H 4.605843 10.951775 8.968506 7.956055 9.060837 42 H 10.920453 4.594646 3.848511 4.533212 6.157563 43 H 10.698627 5.142814 2.789322 4.530248 7.271515 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633238 2.222176 0.000000 39 H 8.349045 4.673287 2.454423 0.000000 40 H 6.552864 6.340794 4.963502 4.307965 0.000000 41 H 4.120333 4.806901 4.304907 4.963066 2.480752 42 H 2.699991 7.107933 8.515310 10.422633 8.900244 43 H 3.316405 6.056008 7.685272 9.791530 9.029222 41 42 43 41 H 0.000000 42 H 6.537738 0.000000 43 H 6.659524 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101334 0.0577630 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877742311 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000058 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2044 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2870 1385. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000203 0.000000129 -0.000000286 2 9 -0.000000667 0.000000188 0.000000238 3 9 -0.000000360 0.000000207 0.000000043 4 8 -0.000000360 0.000000305 0.000000138 5 1 0.000000018 0.000000094 -0.000000150 6 7 -0.000000444 0.000000607 -0.000000483 7 7 -0.000000641 0.000000335 -0.000000080 8 7 -0.000000196 0.000000345 -0.000000280 9 7 0.000000114 -0.000000007 0.000000297 10 7 0.000000844 -0.000000588 0.000000315 11 6 -0.000000389 0.000000085 -0.000000499 12 6 -0.000000697 0.000000255 -0.000000195 13 6 0.000000073 0.000000306 -0.000000286 14 6 -0.000000198 -0.000000589 0.000000049 15 6 -0.000000581 0.000000662 -0.000000435 16 6 -0.000000357 -0.000000110 0.000000280 17 6 -0.000000376 0.000000492 0.000000296 18 6 -0.000000674 0.000000158 0.000000260 19 6 -0.000000608 0.000000273 0.000000046 20 6 -0.000000061 -0.000000061 0.000000356 21 6 0.000000018 0.000000233 0.000000260 22 6 0.000000162 -0.000000433 -0.000000440 23 6 0.000000213 -0.000000332 0.000000170 24 6 0.000000391 -0.000000078 -0.000000292 25 6 0.000000459 -0.000000317 0.000000062 26 6 0.000000509 -0.000000356 0.000000304 27 6 0.000000748 -0.000000626 -0.000000002 28 6 0.000000608 -0.000000311 0.000000269 29 6 0.000000534 -0.000000391 0.000000155 30 6 0.000000397 -0.000000074 0.000000262 31 6 0.000000909 -0.000000518 0.000000184 32 1 -0.000000679 0.000000475 -0.000000264 33 1 -0.000000235 0.000000278 -0.000000546 34 1 -0.000000297 0.000000239 -0.000000073 35 1 -0.000000466 0.000000252 0.000000404 36 1 -0.000000052 -0.000000051 0.000000035 37 1 0.000000398 -0.000000096 -0.000000119 38 1 0.000000595 -0.000000270 -0.000000028 39 1 0.000000806 -0.000000446 0.000000053 40 1 0.000000524 -0.000000380 0.000000285 41 1 0.000000301 -0.000000256 0.000000233 42 1 -0.000000345 0.000000134 -0.000000195 43 1 -0.000000137 0.000000237 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000909 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000078 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 23 DE= 1.41D-11 DEPred=-2.08D-11 R=-6.77D-01 Trust test=-6.77D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00091 0.00323 0.00353 0.00643 0.00973 Eigenvalues --- 0.01220 0.01473 0.01475 0.01621 0.01734 Eigenvalues --- 0.01756 0.01774 0.01948 0.02013 0.02018 Eigenvalues --- 0.02030 0.02063 0.02083 0.02088 0.02126 Eigenvalues --- 0.02131 0.02140 0.02159 0.02166 0.02202 Eigenvalues --- 0.02249 0.02263 0.02299 0.02419 0.02450 Eigenvalues --- 0.02486 0.03495 0.03715 0.04594 0.04882 Eigenvalues --- 0.05531 0.06364 0.06415 0.07066 0.07584 Eigenvalues --- 0.07947 0.08018 0.09549 0.12832 0.13051 Eigenvalues --- 0.15405 0.15645 0.15827 0.15981 0.15991 Eigenvalues --- 0.15999 0.16004 0.16010 0.16028 0.16125 Eigenvalues --- 0.16383 0.17078 0.19093 0.19745 0.22042 Eigenvalues --- 0.22644 0.22930 0.23214 0.23655 0.23859 Eigenvalues --- 0.23976 0.24136 0.24379 0.24874 0.25031 Eigenvalues --- 0.25041 0.25160 0.25291 0.25781 0.25945 Eigenvalues --- 0.26334 0.27722 0.31504 0.32940 0.33644 Eigenvalues --- 0.34424 0.34663 0.35007 0.35100 0.35302 Eigenvalues --- 0.35381 0.35398 0.35483 0.35577 0.35752 Eigenvalues --- 0.35899 0.35961 0.36586 0.37500 0.38648 Eigenvalues --- 0.39007 0.39876 0.40775 0.41293 0.41913 Eigenvalues --- 0.42863 0.43581 0.44114 0.44575 0.45198 Eigenvalues --- 0.45245 0.45779 0.46020 0.46155 0.48356 Eigenvalues --- 0.48581 0.49593 0.50598 0.50823 0.51213 Eigenvalues --- 0.52356 0.53093 0.54209 0.54933 0.58294 Eigenvalues --- 0.60236 0.64905 1.25919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.06224004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.11540740D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 -0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68544 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 -0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 -0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87489 0.00000 0.00000 -0.00000 -0.00000 1.87489 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83182 0.00000 0.00000 0.00000 0.00000 1.83182 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95418 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93723 -0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 -0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06162 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10256 -0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00001 -0.00001 3.13372 D5 -2.91544 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82130 -0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26454 0.00000 0.00000 0.00001 0.00001 1.26454 D8 0.00270 -0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11970 -0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13449 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79788 0.00000 0.00000 0.00001 0.00001 1.79789 D21 -0.31736 0.00000 0.00000 0.00001 0.00001 -0.31735 D22 -2.39211 0.00000 0.00000 0.00001 0.00001 -2.39210 D23 -1.31322 0.00000 0.00000 0.00001 0.00001 -1.31321 D24 2.85472 0.00000 0.00000 0.00001 0.00001 2.85473 D25 0.77997 0.00000 0.00000 0.00001 0.00001 0.77998 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12486 0.00000 0.00000 0.00001 0.00001 1.12487 D31 -0.97854 0.00000 0.00000 0.00001 0.00001 -0.97854 D32 -3.04393 -0.00000 0.00000 0.00001 0.00001 -3.04393 D33 -3.06636 0.00000 0.00000 0.00001 0.00001 -3.06635 D34 1.11342 0.00000 0.00000 0.00001 0.00001 1.11342 D35 -0.95197 -0.00000 0.00000 0.00001 0.00001 -0.95196 D36 -0.98294 0.00000 0.00000 0.00001 0.00001 -0.98294 D37 -3.08635 -0.00000 0.00000 0.00001 0.00001 -3.08635 D38 1.13144 -0.00000 0.00000 0.00001 0.00001 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 -0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00001 0.00001 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 0.00001 0.00001 -1.91755 D48 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25802 0.00000 0.00000 0.00001 0.00001 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02053 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05728 D55 0.05676 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06691 0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11829 -0.00000 0.00000 -0.00000 -0.00000 -3.11829 D64 0.08764 -0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08463 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99262 -0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03559 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00001 -0.00001 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08064 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00001 0.00001 0.00490 D79 -3.08539 0.00000 0.00000 0.00006 0.00006 -3.08533 D80 0.05601 0.00000 0.00000 0.00006 0.00006 0.05607 D81 0.06652 0.00000 0.00000 0.00007 0.00007 0.06659 D82 -3.07526 0.00000 0.00000 0.00006 0.00006 -3.07519 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00001 0.00001 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00001 -0.00001 3.13561 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.499988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176948 5.324438 7.730519 2 9 0 -0.345249 7.440259 1.384811 3 9 0 2.915211 10.183505 4.809109 4 8 0 2.686205 5.923073 5.016022 5 1 0 1.735568 5.738103 4.988323 6 7 0 5.237216 6.058939 1.638490 7 7 0 4.965525 8.136525 2.516590 8 7 0 4.761333 7.181329 3.468199 9 7 0 1.864876 7.709847 8.758799 10 7 0 -0.067459 9.173211 15.990910 11 6 0 5.246095 7.410402 1.445891 12 6 0 4.925256 5.954674 2.919463 13 6 0 4.394419 7.546028 4.821064 14 6 0 2.881236 7.326784 5.120911 15 6 0 1.987802 8.114019 4.088867 16 6 0 1.181343 7.416935 3.179033 17 6 0 0.431732 8.130420 2.250209 18 6 0 0.407738 9.530779 2.237848 19 6 0 1.238089 10.190915 3.119455 20 6 0 2.023814 9.509813 4.007009 21 6 0 2.526953 7.837112 6.468035 22 6 0 2.183640 7.112162 7.598609 23 6 0 1.746368 5.482862 9.371887 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309691 11.096640 26 6 0 1.077185 6.425039 12.171950 27 6 0 0.734212 6.899690 13.431093 28 6 0 0.574092 8.280096 13.638615 29 6 0 0.763062 9.173589 12.570386 30 6 0 1.105548 8.688933 11.315389 31 6 0 0.220107 8.773632 14.936601 32 1 0 5.471121 7.870673 0.493739 33 1 0 4.806407 5.042276 3.484525 34 1 0 1.164848 6.335421 3.135096 35 1 0 -0.299282 10.040445 1.586041 36 1 0 2.527813 8.913271 6.597166 37 1 0 1.593138 4.604663 9.982463 38 1 0 1.200903 5.356294 12.036553 39 1 0 0.591020 6.210127 14.255384 40 1 0 0.640023 10.238923 12.730602 41 1 0 1.252162 9.372721 10.488035 42 1 0 4.647683 8.595000 4.955583 43 1 0 4.965725 6.936628 5.525702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148859 0.000000 3 F 5.717535 5.466425 0.000000 4 O 2.825986 4.967621 4.271596 0.000000 5 H 2.808126 4.495824 4.602746 0.968861 0.000000 6 N 6.856934 5.756414 5.697067 4.234837 4.856527 7 N 6.547446 5.474489 3.694530 4.042503 4.721707 8 N 5.319254 5.521297 3.770844 2.878389 3.680888 9 N 2.616281 7.702793 4.777262 4.227945 4.256874 10 N 9.385333 14.711166 11.616785 11.772605 11.666524 11 C 7.298456 5.591757 4.943112 4.637997 5.260153 12 C 5.576438 5.686856 5.049163 3.067558 3.808044 13 C 4.279903 5.855209 3.023984 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591206 3.634418 2.379413 2.479441 2.552963 16 C 5.107426 2.355898 3.649295 2.805488 2.529659 17 C 6.399462 1.352381 4.114705 4.195802 3.862699 18 C 7.140928 2.380112 3.650323 5.091681 4.869563 19 C 6.769488 3.616913 2.380698 4.889630 4.854656 20 C 5.604047 4.095293 1.375432 3.784386 3.907923 21 C 2.833708 5.852025 2.899714 2.407748 2.687318 22 C 1.792597 6.716711 4.213033 2.887257 2.983688 23 C 1.704285 8.485261 6.654410 4.477794 4.391002 24 C 2.575613 8.616099 6.109848 4.933610 4.885111 25 C 4.012640 9.845493 7.107092 6.396307 6.324684 26 C 4.706072 10.927779 8.468520 7.351749 7.246367 27 C 6.087647 12.106624 9.480443 8.693530 8.580929 28 C 6.797843 12.316908 9.330809 9.185080 9.090561 29 C 6.343450 11.373209 8.117210 8.445872 8.380693 30 C 5.031801 10.113376 6.916668 7.059071 7.009713 31 C 8.225192 13.628958 10.574376 10.612502 10.510912 32 H 8.349005 5.899951 5.523068 5.656850 6.221214 33 H 5.002213 6.057943 5.635901 2.759808 3.489361 34 H 4.812935 2.562139 4.546849 2.454066 2.029029 35 H 8.131854 2.608366 4.554294 6.134383 5.850323 36 H 3.779858 6.131304 2.227267 3.386206 3.646604 37 H 2.435192 9.258378 7.722367 5.253431 5.123124 38 H 4.415383 10.963262 8.858711 7.198279 7.078784 39 H 6.772996 12.963081 10.508173 9.478291 9.349396 40 H 7.177405 11.727329 8.241942 9.073487 9.022222 41 H 4.984748 9.442182 5.972713 6.625667 6.609913 42 H 4.949886 6.246055 2.355050 3.315153 4.079626 43 H 3.903543 6.753300 3.906446 2.546228 3.486997 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982925 6.054687 0.000000 10 N 15.615064 14.420920 13.568460 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062315 15.585215 12 C 1.322529 2.219099 1.353759 6.822345 14.357887 13 C 3.612550 2.446518 1.448404 4.683074 12.137608 14 C 4.391506 3.432554 2.507464 3.796571 11.413193 15 C 4.559210 3.367403 2.991256 4.689000 12.124546 16 C 4.546156 3.908539 3.599369 5.629103 12.991851 17 C 5.268578 4.541617 4.596707 6.677763 13.789252 18 C 5.978023 4.774418 5.097791 6.925449 13.765914 19 C 5.937971 4.298575 4.646770 6.192799 12.977462 20 C 5.276776 3.572245 3.634028 5.083763 12.169660 21 C 5.816522 4.652978 3.797568 2.387915 9.959984 22 C 6.779131 5.883461 4.869247 1.343458 8.930067 23 C 8.504312 8.024961 6.843123 2.312873 7.792311 24 C 8.910695 8.072543 7.028156 1.347992 6.880270 25 C 10.333884 9.380042 8.391951 2.446205 5.404211 26 C 11.331093 10.548666 9.481572 3.731058 4.842222 27 C 12.651063 11.771157 10.749710 4.874945 3.516282 28 C 13.064504 11.958459 11.053400 5.079756 2.596639 29 C 12.215787 10.946005 10.139284 4.229035 3.519907 30 C 10.845733 9.624107 8.787265 2.841011 4.844685 31 C 14.469993 13.310956 12.437138 6.480906 1.163583 32 H 2.155817 2.101959 3.134710 9.018985 16.508628 33 H 2.151057 3.246012 2.139590 6.602007 14.043819 34 H 4.347465 4.251079 3.709612 5.831390 13.222843 35 H 6.819674 5.675300 6.109573 7.846255 14.432813 36 H 6.330604 4.816313 4.216476 2.561322 9.749125 37 H 9.220418 8.921116 7.688453 3.348636 7.728561 38 H 11.176102 10.608099 9.456432 4.089468 5.640438 39 H 13.446040 12.674643 11.605951 5.838178 3.496500 40 H 12.713827 11.289645 10.588965 4.865359 3.502268 41 H 10.255547 8.880381 8.148286 2.476050 5.662406 42 H 4.216902 2.501981 2.055163 4.794993 12.014380 43 H 3.994304 3.239522 2.082059 4.545993 11.826066 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535800 0.000000 14 C 4.370963 3.302586 1.558108 0.000000 15 C 4.254042 3.828696 2.578863 1.575779 0.000000 16 C 4.418827 4.027713 3.610650 2.582374 1.401463 17 C 4.933908 5.037214 4.759591 3.858346 2.408793 18 C 5.341619 5.801818 5.148386 4.391793 2.816041 19 C 5.157148 5.619691 4.455706 3.861218 2.411499 20 C 4.620600 4.715944 3.184165 2.596453 1.398656 21 C 5.726932 4.678439 2.506925 1.483474 2.455159 22 C 6.879208 5.545326 3.576386 2.582961 3.655182 23 C 8.876086 7.208447 5.654982 4.770615 5.906909 24 C 9.076186 7.634025 5.697120 4.821063 5.816158 25 C 10.439630 9.060367 7.015971 6.190125 7.090584 26 C 11.549852 10.031820 8.142247 7.333819 8.307714 27 C 12.816512 11.355715 9.378031 8.593675 9.503855 28 C 13.086119 11.800019 9.637581 8.875979 9.655250 29 C 12.122739 10.992070 8.711355 7.961912 8.634746 30 C 10.778950 9.620702 7.368796 6.586355 7.302843 31 C 14.460920 13.209714 11.011629 10.272427 11.010593 32 H 1.081240 3.138974 4.471066 5.330482 5.011754 33 H 3.155531 1.079764 2.867899 3.406320 4.212525 34 H 4.545940 3.785780 3.839035 2.805753 2.179528 35 H 6.139053 6.765156 6.222405 5.474939 3.899488 36 H 6.015256 5.294009 2.916866 2.195719 2.687374 37 H 9.699965 7.925371 6.568017 5.718726 6.870649 38 H 11.521504 9.866620 8.188820 7.384610 8.449259 39 H 13.681867 12.138944 10.259477 9.483175 10.437139 40 H 12.512439 11.531542 9.160129 8.450503 9.000629 41 H 10.077825 9.080635 6.732395 5.970407 6.563143 42 H 3.752241 3.345766 1.087464 2.180834 2.838575 43 H 4.116786 2.785382 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542041 5.719389 6.143394 5.516847 4.321327 23 C 6.512399 7.710780 8.310962 7.843278 6.713809 24 C 6.611921 7.705115 8.076172 7.444845 6.350596 25 C 7.918788 8.923532 9.173252 8.481611 7.461718 26 C 9.048053 10.087908 10.429773 9.805885 8.779419 27 C 10.274833 11.252482 11.502954 10.835863 9.863527 28 C 10.512690 11.390280 11.470370 10.711902 9.817421 29 C 9.563384 10.378056 10.344815 9.517390 8.662216 30 C 8.235533 9.107330 9.143161 8.333477 7.411442 31 C 11.874552 12.704450 12.722688 11.945288 11.101860 32 H 5.081229 5.343042 5.606757 5.495131 5.187848 33 H 4.344355 5.495266 6.406961 6.274922 5.289111 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966817 4.889013 4.886685 3.923039 2.705327 37 H 7.373270 8.577155 9.254775 8.856249 7.742870 38 H 9.094080 10.200977 10.680359 10.143450 9.077582 39 H 11.157527 12.158829 12.469222 11.843745 10.861401 40 H 9.974423 10.692419 10.519188 9.629857 8.862706 41 H 7.566479 8.371271 8.294794 7.413879 6.528242 42 H 4.069334 5.030818 5.122392 4.188513 2.936216 43 H 4.478738 5.719360 6.189899 5.502334 4.193155 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621706 2.557839 1.476269 0.000000 26 C 6.052307 4.755190 3.029167 2.516730 1.405228 27 C 7.250989 6.013639 4.416900 3.789419 2.429174 28 C 7.444939 6.358962 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122776 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775736 6.642641 5.716692 4.240630 32 H 6.660441 7.865243 9.919523 10.075916 11.420015 33 H 4.680636 5.299907 6.649736 7.247982 8.695851 34 H 3.901140 4.643728 6.321597 6.648676 8.021575 35 H 6.056083 7.133772 9.250710 8.982392 10.017961 36 H 1.083880 2.089339 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238691 4.872802 2.722866 2.752466 2.168749 39 H 8.187656 6.903822 5.070728 4.664785 3.412141 40 H 6.967708 6.204575 5.926642 4.637591 3.412105 41 H 4.488160 3.785044 4.076889 2.677504 2.150975 42 H 2.712821 3.905880 6.132436 5.934979 7.127296 43 H 2.765225 3.473867 5.222148 5.384243 6.697782 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560938 13.811453 14.033400 13.027234 11.697687 33 H 9.554605 10.907198 11.467411 10.768902 9.397707 34 H 9.037724 10.320435 10.698349 9.861102 8.512328 35 H 11.270638 12.297873 12.211722 11.069591 9.922718 36 H 6.274858 7.346705 7.334845 6.233897 4.933031 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131810 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338653 9.488076 9.596268 8.567979 7.280293 43 H 7.717194 8.966731 9.322592 8.502585 7.175794 31 32 33 34 35 31 C 0.000000 32 H 15.394309 0.000000 33 H 12.888258 4.169710 0.000000 34 H 12.087718 5.279939 3.880113 0.000000 35 H 13.420582 6.260877 7.392834 4.274395 0.000000 36 H 8.653969 6.855793 5.464900 4.526468 5.862965 37 H 6.618837 10.758321 7.262217 7.075690 10.179827 38 H 4.588075 12.561586 9.286304 8.955218 11.550110 39 H 2.678282 14.695430 11.625178 11.135788 13.265603 40 H 2.681387 13.367458 11.395343 10.372392 11.185836 41 H 4.605843 10.951790 8.968531 7.956036 9.060812 42 H 10.920442 4.594644 3.848513 4.533212 6.157563 43 H 10.698621 5.142812 2.789328 4.530244 7.271513 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633228 2.222180 0.000000 39 H 8.349040 4.673287 2.454424 0.000000 40 H 6.552873 6.340788 4.963503 4.307965 0.000000 41 H 4.120344 4.806896 4.304907 4.963067 2.480752 42 H 2.699988 7.107922 8.515259 10.422592 8.900266 43 H 3.316409 6.055999 7.685215 9.791486 9.029255 41 42 43 41 H 0.000000 42 H 6.537769 0.000000 43 H 6.659568 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101344 0.0577630 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878810405 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000050 0.000028 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3224. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3360 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3224. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3224 1000. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000165 -0.000000055 -0.000000240 2 9 -0.000000581 0.000000231 0.000000276 3 9 -0.000000173 0.000000204 0.000000209 4 8 -0.000000533 0.000000064 -0.000000108 5 1 0.000000231 0.000000144 -0.000000088 6 7 -0.000000748 0.000000451 -0.000000390 7 7 -0.000000327 0.000000355 -0.000000122 8 7 -0.000000528 0.000000312 -0.000000279 9 7 0.000000137 -0.000000068 0.000000187 10 7 0.000000851 -0.000000536 0.000000429 11 6 -0.000000434 0.000000246 -0.000000416 12 6 -0.000000140 0.000000175 -0.000000397 13 6 -0.000000200 0.000000243 -0.000000409 14 6 -0.000000067 -0.000000082 0.000000027 15 6 -0.000000409 0.000000508 -0.000000173 16 6 -0.000000351 0.000000124 0.000000186 17 6 -0.000000514 0.000000151 0.000000127 18 6 -0.000000638 0.000000263 0.000000234 19 6 -0.000000363 0.000000248 0.000000310 20 6 -0.000000468 -0.000000107 0.000000063 21 6 -0.000000075 0.000000196 0.000000127 22 6 0.000000122 -0.000000209 -0.000000232 23 6 0.000000253 -0.000000201 0.000000127 24 6 0.000000402 -0.000000152 -0.000000192 25 6 0.000000389 -0.000000334 0.000000140 26 6 0.000000575 -0.000000390 0.000000117 27 6 0.000000667 -0.000000524 0.000000141 28 6 0.000000617 -0.000000309 0.000000358 29 6 0.000000562 -0.000000337 0.000000207 30 6 0.000000403 -0.000000164 0.000000224 31 6 0.000000898 -0.000000633 -0.000000018 32 1 -0.000000700 0.000000478 -0.000000263 33 1 -0.000000252 0.000000324 -0.000000453 34 1 -0.000000335 0.000000254 0.000000055 35 1 -0.000000557 0.000000215 0.000000415 36 1 -0.000000056 -0.000000006 -0.000000007 37 1 0.000000398 -0.000000114 -0.000000151 38 1 0.000000565 -0.000000231 -0.000000011 39 1 0.000000796 -0.000000419 0.000000025 40 1 0.000000545 -0.000000428 0.000000287 41 1 0.000000328 -0.000000260 0.000000223 42 1 -0.000000267 0.000000124 -0.000000235 43 1 -0.000000187 0.000000248 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000898 RMS 0.000000349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000056 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 24 DE= -1.14D-11 DEPred=-1.50D-11 R= 7.58D-01 Trust test= 7.58D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00084 0.00334 0.00378 0.00621 0.00947 Eigenvalues --- 0.01224 0.01471 0.01475 0.01625 0.01736 Eigenvalues --- 0.01757 0.01775 0.01949 0.01980 0.02013 Eigenvalues --- 0.02018 0.02058 0.02083 0.02089 0.02127 Eigenvalues --- 0.02130 0.02139 0.02159 0.02167 0.02200 Eigenvalues --- 0.02248 0.02276 0.02300 0.02418 0.02449 Eigenvalues --- 0.02488 0.03522 0.03685 0.04597 0.04886 Eigenvalues --- 0.05546 0.06347 0.06410 0.07056 0.07599 Eigenvalues --- 0.07906 0.08018 0.09505 0.12825 0.13045 Eigenvalues --- 0.15369 0.15643 0.15784 0.15979 0.15992 Eigenvalues --- 0.15999 0.16005 0.16012 0.16024 0.16113 Eigenvalues --- 0.16370 0.17107 0.19120 0.19746 0.22036 Eigenvalues --- 0.22639 0.22878 0.23105 0.23658 0.23858 Eigenvalues --- 0.23987 0.24137 0.24403 0.24845 0.25007 Eigenvalues --- 0.25058 0.25136 0.25193 0.25721 0.25796 Eigenvalues --- 0.26373 0.27801 0.31348 0.32859 0.33638 Eigenvalues --- 0.34396 0.34659 0.35008 0.35093 0.35302 Eigenvalues --- 0.35383 0.35398 0.35493 0.35573 0.35743 Eigenvalues --- 0.35908 0.35960 0.36592 0.37087 0.38682 Eigenvalues --- 0.39057 0.39910 0.40743 0.41271 0.41919 Eigenvalues --- 0.42864 0.43544 0.44096 0.44452 0.45036 Eigenvalues --- 0.45266 0.45794 0.46016 0.46126 0.48302 Eigenvalues --- 0.48456 0.49611 0.50585 0.50804 0.51022 Eigenvalues --- 0.52251 0.53087 0.54105 0.54916 0.58517 Eigenvalues --- 0.59865 0.65082 1.25987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.58954442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.37153709D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 0.00000 0.00000 -0.00000 -0.00000 2.68544 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 -0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 -0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 -0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 -0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87489 -0.00000 0.00000 0.00000 0.00000 1.87489 A17 1.90648 0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83182 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 -0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 -0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03707 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 -0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 -0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 D4 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26454 0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 0.00000 0.00000 -3.11970 D14 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13449 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00001 -0.00001 0.00501 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79789 0.00000 0.00000 0.00001 0.00001 1.79790 D21 -0.31735 0.00000 0.00000 0.00001 0.00001 -0.31735 D22 -2.39210 0.00000 0.00000 0.00001 0.00001 -2.39210 D23 -1.31321 0.00000 0.00000 0.00000 0.00000 -1.31321 D24 2.85473 0.00000 0.00000 0.00000 0.00000 2.85473 D25 0.77998 0.00000 0.00000 0.00000 0.00000 0.77998 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08720 D28 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 -0.00000 0.00000 -0.00001 -0.00001 1.12486 D31 -0.97854 -0.00000 0.00000 -0.00001 -0.00001 -0.97855 D32 -3.04393 -0.00000 0.00000 -0.00001 -0.00001 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00001 -0.00001 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00001 -0.00001 1.11342 D35 -0.95196 0.00000 0.00000 -0.00001 -0.00001 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00001 -0.00001 -0.98295 D37 -3.08635 -0.00000 0.00000 -0.00001 -0.00001 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00001 -0.00001 1.13144 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91755 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25803 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05728 0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11829 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 -0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 -0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12473 D73 -3.08064 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00000 -0.00000 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08533 -0.00000 0.00000 -0.00004 -0.00004 -3.08537 D80 0.05607 -0.00000 0.00000 -0.00004 -0.00004 0.05603 D81 0.06659 -0.00000 0.00000 -0.00004 -0.00004 0.06654 D82 -3.07519 -0.00000 0.00000 -0.00004 -0.00004 -3.07524 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.076542D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176961 5.324440 7.730519 2 9 0 -0.345255 7.440238 1.384819 3 9 0 2.915193 10.183511 4.809107 4 8 0 2.686219 5.923078 5.016023 5 1 0 1.735583 5.738101 4.988323 6 7 0 5.237220 6.058937 1.638496 7 7 0 4.965526 8.136529 2.516583 8 7 0 4.761336 7.181338 3.468198 9 7 0 1.864879 7.709848 8.758798 10 7 0 -0.067461 9.173209 15.990909 11 6 0 5.246095 7.410398 1.445888 12 6 0 4.925266 5.954681 2.919471 13 6 0 4.394421 7.546046 4.821060 14 6 0 2.881240 7.326790 5.120911 15 6 0 1.987798 8.114018 4.088868 16 6 0 1.181341 7.416927 3.179037 17 6 0 0.431723 8.130406 2.250214 18 6 0 0.407719 9.530765 2.237851 19 6 0 1.238068 10.190908 3.119456 20 6 0 2.023800 9.509812 4.007009 21 6 0 2.526956 7.837116 6.468036 22 6 0 2.183647 7.112164 7.598609 23 6 0 1.746379 5.482863 9.371887 24 6 0 1.628281 6.826753 9.749377 25 6 0 1.266299 7.309690 11.096639 26 6 0 1.077138 6.425034 12.171937 27 6 0 0.734163 6.899685 13.431079 28 6 0 0.574091 8.280095 13.638614 29 6 0 0.763109 9.173591 12.570397 30 6 0 1.105596 8.688936 11.315400 31 6 0 0.220106 8.773630 14.936599 32 1 0 5.471117 7.870665 0.493732 33 1 0 4.806422 5.042285 3.484539 34 1 0 1.164855 6.335413 3.135101 35 1 0 -0.299305 10.040425 1.586045 36 1 0 2.527811 8.913276 6.597167 37 1 0 1.593154 4.604662 9.982462 38 1 0 1.200815 5.356286 12.036531 39 1 0 0.590934 6.210118 14.255361 40 1 0 0.640107 10.238929 12.730622 41 1 0 1.252245 9.372727 10.488054 42 1 0 4.647675 8.595021 4.955570 43 1 0 4.965733 6.936656 5.525702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148851 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825986 4.967620 4.271597 0.000000 5 H 2.808125 4.495820 4.602746 0.968861 0.000000 6 N 6.856925 5.756420 5.697078 4.234827 4.856515 7 N 6.547447 5.474495 3.694546 4.042500 4.721703 8 N 5.319252 5.521301 3.770852 2.878384 3.680883 9 N 2.616280 7.702788 4.777262 4.227944 4.256876 10 N 9.385334 14.711159 11.616782 11.772605 11.666526 11 C 7.298451 5.591763 4.943127 4.637990 5.260144 12 C 5.576430 5.686864 5.049171 3.067550 3.808035 13 C 4.279908 5.855209 3.023984 2.364316 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591203 3.634418 2.379413 2.479441 2.552962 16 C 5.107421 2.355898 3.649295 2.805488 2.529656 17 C 6.399456 1.352381 4.114705 4.195802 3.862695 18 C 7.140923 2.380112 3.650323 5.091680 4.869560 19 C 6.769485 3.616913 2.380698 4.889630 4.854655 20 C 5.604045 4.095294 1.375432 3.784386 3.907922 21 C 2.833708 5.852025 2.899714 2.407748 2.687320 22 C 1.792596 6.716707 4.213033 2.887257 2.983690 23 C 1.704285 8.485251 6.654410 4.477793 4.391001 24 C 2.575613 8.616092 6.109848 4.933609 4.885112 25 C 4.012640 9.845485 7.107092 6.396307 6.324685 26 C 4.706072 10.927752 8.468522 7.351749 7.246361 27 C 6.087648 12.106598 9.480444 8.693529 8.580924 28 C 6.797844 12.316901 9.330806 9.185080 9.090563 29 C 6.343450 11.373220 8.117206 8.445872 8.380701 30 C 5.031802 10.113389 6.916664 7.059071 7.009723 31 C 8.225193 13.628951 10.574373 10.612502 10.510914 32 H 8.349000 5.899956 5.523085 5.656843 6.221205 33 H 5.002201 6.057951 5.635905 2.759800 3.489351 34 H 4.812929 2.562139 4.546849 2.454066 2.029026 35 H 8.131848 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131306 2.227267 3.386206 3.646607 37 H 2.435192 9.258368 7.722367 5.253430 5.123124 38 H 4.415384 10.963218 8.858716 7.198278 7.078771 39 H 6.772996 12.963044 10.508176 9.478290 9.349386 40 H 7.177405 11.727355 8.241935 9.073488 9.022235 41 H 4.984749 9.442214 5.972705 6.625668 6.609929 42 H 4.949895 6.246049 2.355047 3.315154 4.079625 43 H 3.903550 6.753302 3.906442 2.546232 3.487001 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049652 6.982931 6.054688 0.000000 10 N 15.615060 14.420927 13.568461 7.627502 0.000000 11 C 1.365146 1.323772 2.092175 8.062317 15.585218 12 C 1.322529 2.219099 1.353759 6.822341 14.357881 13 C 3.612550 2.446517 1.448404 4.683076 12.137610 14 C 4.391504 3.432557 2.507464 3.796571 11.413192 15 C 4.559213 3.367410 2.991260 4.688999 12.124543 16 C 4.546158 3.908545 3.599372 5.629100 12.991847 17 C 5.268584 4.541624 4.596712 6.677760 13.789246 18 C 5.978034 4.774430 5.097797 6.925446 13.765909 19 C 5.937983 4.298589 4.646778 6.192797 12.977458 20 C 5.276785 3.572258 3.634036 5.083762 12.169656 21 C 5.816520 4.652983 3.797568 2.387915 9.959983 22 C 6.779126 5.883465 4.869247 1.343458 8.930067 23 C 8.504303 8.024964 6.843123 2.312873 7.792312 24 C 8.910689 8.072548 7.028156 1.347992 6.880270 25 C 10.333879 9.380048 8.391952 2.446205 5.404211 26 C 11.331095 10.548680 9.481582 3.731059 4.842222 27 C 12.651064 11.771170 10.749719 4.874945 3.516282 28 C 13.064500 11.958465 11.053400 5.079756 2.596638 29 C 12.215777 10.946003 10.139276 4.229034 3.519907 30 C 10.845722 9.624105 8.787256 2.841009 4.844684 31 C 14.469988 13.310962 12.437138 6.480905 1.163583 32 H 2.155817 2.101959 3.134710 9.018988 16.508633 33 H 2.151057 3.246012 2.139590 6.601998 14.043808 34 H 4.347461 4.251080 3.709612 5.831388 13.222840 35 H 6.819685 5.675311 6.109579 7.846252 14.432807 36 H 6.330605 4.816321 4.216478 2.561322 9.749123 37 H 9.220407 8.921117 7.688451 3.348636 7.728563 38 H 11.176110 10.608120 9.456451 4.089470 5.640437 39 H 13.446045 12.674661 11.605965 5.838179 3.496500 40 H 12.713813 11.289638 10.588951 4.865357 3.502268 41 H 10.255531 8.880371 8.148269 2.476047 5.662406 42 H 4.216903 2.501980 2.055163 4.795001 12.014387 43 H 3.994305 3.239521 2.082059 4.545991 11.826063 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535800 0.000000 14 C 4.370963 3.302584 1.558108 0.000000 15 C 4.254048 3.828701 2.578863 1.575779 0.000000 16 C 4.418831 4.027718 3.610650 2.582374 1.401463 17 C 4.933916 5.037223 4.759590 3.858346 2.408793 18 C 5.341632 5.801828 5.148385 4.391793 2.816040 19 C 5.157164 5.619701 4.455706 3.861218 2.411498 20 C 4.620613 4.715952 3.184164 2.596453 1.398656 21 C 5.726934 4.678436 2.506925 1.483474 2.455159 22 C 6.879208 5.545320 3.576388 2.582961 3.655181 23 C 8.876084 7.208440 5.654987 4.770616 5.906907 24 C 9.076186 7.634019 5.697124 4.821063 5.816156 25 C 10.439632 9.060362 7.015974 6.190125 7.090582 26 C 11.549861 10.031822 8.142262 7.333821 8.307706 27 C 12.816520 11.355716 9.378044 8.593676 9.503848 28 C 13.086121 11.800013 9.637583 8.875979 9.655247 29 C 12.122736 10.992057 8.711346 7.961909 8.634749 30 C 10.778945 9.620689 7.368787 6.586353 7.302847 31 C 14.460922 13.209708 11.011630 10.272426 11.010590 32 H 1.081240 3.138974 4.471065 5.330483 5.011760 33 H 3.155530 1.079764 2.867900 3.406317 4.212528 34 H 4.545938 3.785781 3.839035 2.805753 2.179528 35 H 6.139067 6.765166 6.222404 5.474939 3.899488 36 H 6.015262 5.294008 2.916865 2.195719 2.687376 37 H 9.699961 7.925362 6.568022 5.718726 6.870646 38 H 11.521519 9.866631 8.188845 7.384614 8.449247 39 H 13.681879 12.138950 10.259496 9.483177 10.437129 40 H 12.512431 11.531525 9.160112 8.450499 9.000635 41 H 10.077814 9.080615 6.732373 5.970403 6.563152 42 H 3.752240 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785382 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718690 5.025343 4.291218 3.017902 22 C 4.542038 5.719386 6.143392 5.516846 4.321326 23 C 6.512393 7.710773 8.310955 7.843274 6.713806 24 C 6.611916 7.705109 8.076167 7.444841 6.350594 25 C 7.918783 8.923526 9.173246 8.481607 7.461715 26 C 9.048037 10.087886 10.429753 9.805872 8.779412 27 C 10.274818 11.252462 11.502935 10.835850 9.863520 28 C 10.512686 11.390274 11.470364 10.711898 9.817417 29 C 9.563390 10.378065 10.344824 9.517395 8.662217 30 C 8.235541 9.107340 9.143172 8.333484 7.411445 31 C 11.874548 12.704444 12.722683 11.945284 11.101857 32 H 5.081232 5.343050 5.606771 5.495149 5.187862 33 H 4.344360 5.495274 6.406970 6.274930 5.289117 34 H 1.082532 2.131316 3.404201 3.856222 3.402179 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889015 4.886687 3.923041 2.705328 37 H 7.373264 8.577147 9.254769 8.856245 7.742867 38 H 9.094054 10.200943 10.680328 10.143431 9.077572 39 H 11.157506 12.158800 12.469195 11.843727 10.861391 40 H 9.974437 10.692439 10.519208 9.629869 8.862711 41 H 7.566499 8.371298 8.294821 7.413896 6.528249 42 H 4.069330 5.030812 5.122386 4.188507 2.936211 43 H 4.478740 5.719362 6.189899 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400888 0.000000 25 C 4.826116 3.621706 2.557839 1.476270 0.000000 26 C 6.052309 4.755191 3.029167 2.516731 1.405228 27 C 7.250991 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234857 4.283653 2.807575 29 C 6.491235 5.566515 4.981844 3.770189 2.428846 30 C 5.122773 4.178868 3.803518 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660444 7.865244 9.919521 10.075918 11.420018 33 H 4.680630 5.299898 6.649724 7.247972 8.695841 34 H 3.901139 4.643725 6.321591 6.648672 8.021571 35 H 6.056084 7.133770 9.250704 8.982387 10.017955 36 H 1.083879 2.089339 4.480786 3.885765 4.940460 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238695 4.872804 2.722865 2.752467 2.168749 39 H 8.187658 6.903824 5.070728 4.664785 3.412141 40 H 6.967703 6.204573 5.926643 4.637591 3.412105 41 H 4.488155 3.785043 4.076891 2.677504 2.150975 42 H 2.712825 3.905887 6.132446 5.934989 7.127306 43 H 2.765222 3.473866 5.222154 5.384245 6.697783 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431514 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560947 13.811463 14.033404 13.027233 11.697685 33 H 9.554603 10.907194 11.467401 10.768885 9.397689 34 H 9.037707 10.320421 10.698345 9.861109 8.512337 35 H 11.270615 12.297851 12.211716 11.069603 9.922732 36 H 6.274860 7.346706 7.334843 6.233893 4.933026 37 H 2.893757 4.230598 5.283440 5.316154 4.323856 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338677 9.488098 9.596276 8.567974 7.280287 43 H 7.717213 8.966746 9.322590 8.502567 7.175775 31 32 33 34 35 31 C 0.000000 32 H 15.394314 0.000000 33 H 12.888247 4.169710 0.000000 34 H 12.087714 5.279935 3.880115 0.000000 35 H 13.420576 6.260893 7.392842 4.274395 0.000000 36 H 8.653967 6.855801 5.464895 4.526470 5.862968 37 H 6.618839 10.758317 7.262204 7.075684 10.179820 38 H 4.588075 12.561600 9.286311 8.955191 11.550073 39 H 2.678282 14.695443 11.625179 11.135766 13.265570 40 H 2.681387 13.367454 11.395320 10.372407 11.185861 41 H 4.605842 10.951783 8.968507 7.956057 9.060844 42 H 10.920449 4.594644 3.848514 4.533208 6.157556 43 H 10.698618 5.142811 2.789331 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633233 2.222176 0.000000 39 H 8.349042 4.673286 2.454423 0.000000 40 H 6.552866 6.340792 4.963502 4.307965 0.000000 41 H 4.120336 4.806899 4.304907 4.963067 2.480752 42 H 2.699990 7.107932 8.515295 10.422621 8.900251 43 H 3.316402 6.056005 7.685250 9.791510 9.029225 41 42 43 41 H 0.000000 42 H 6.537748 0.000000 43 H 6.659532 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101339 0.0577630 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877627132 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000034 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2926 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3224 1000. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000168 -0.000000080 -0.000000118 2 9 -0.000000533 0.000000272 0.000000289 3 9 -0.000000107 0.000000245 0.000000252 4 8 -0.000000490 0.000000073 -0.000000022 5 1 0.000000158 0.000000134 -0.000000058 6 7 -0.000000156 0.000000455 -0.000000247 7 7 -0.000000663 0.000000261 -0.000000338 8 7 -0.000000118 0.000000353 0.000000004 9 7 0.000000198 -0.000000135 0.000000098 10 7 0.000000879 -0.000000538 0.000000419 11 6 -0.000000579 0.000000392 -0.000000521 12 6 -0.000000828 0.000000184 -0.000000652 13 6 -0.000000108 0.000000049 -0.000000205 14 6 -0.000000096 0.000000130 -0.000000078 15 6 -0.000000313 0.000000276 0.000000008 16 6 -0.000000369 0.000000253 0.000000091 17 6 -0.000000578 0.000000078 0.000000060 18 6 -0.000000597 0.000000243 0.000000263 19 6 -0.000000314 0.000000266 0.000000350 20 6 -0.000000596 -0.000000066 -0.000000094 21 6 -0.000000051 0.000000003 -0.000000013 22 6 0.000000090 -0.000000020 -0.000000176 23 6 0.000000268 -0.000000155 -0.000000006 24 6 0.000000307 -0.000000149 -0.000000097 25 6 0.000000421 -0.000000303 0.000000161 26 6 0.000000592 -0.000000375 -0.000000015 27 6 0.000000679 -0.000000425 0.000000210 28 6 0.000000653 -0.000000373 0.000000324 29 6 0.000000522 -0.000000320 0.000000232 30 6 0.000000434 -0.000000282 0.000000161 31 6 0.000000824 -0.000000610 0.000000061 32 1 -0.000000659 0.000000471 -0.000000296 33 1 -0.000000294 0.000000343 -0.000000411 34 1 -0.000000359 0.000000245 0.000000064 35 1 -0.000000608 0.000000217 0.000000401 36 1 -0.000000049 0.000000016 -0.000000014 37 1 0.000000402 -0.000000158 -0.000000142 38 1 0.000000585 -0.000000261 -0.000000009 39 1 0.000000800 -0.000000425 0.000000046 40 1 0.000000534 -0.000000418 0.000000298 41 1 0.000000314 -0.000000247 0.000000196 42 1 -0.000000246 0.000000145 -0.000000200 43 1 -0.000000116 0.000000234 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000879 RMS 0.000000349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000056 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 25 DE= 1.46D-11 DEPred=-7.08D-12 R=-2.06D+00 Trust test=-2.06D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00335 0.00365 0.00605 0.00932 Eigenvalues --- 0.01223 0.01471 0.01475 0.01622 0.01736 Eigenvalues --- 0.01757 0.01779 0.01949 0.01962 0.02013 Eigenvalues --- 0.02018 0.02061 0.02083 0.02089 0.02126 Eigenvalues --- 0.02132 0.02141 0.02159 0.02167 0.02205 Eigenvalues --- 0.02249 0.02284 0.02297 0.02420 0.02446 Eigenvalues --- 0.02493 0.03548 0.03828 0.04594 0.04899 Eigenvalues --- 0.05551 0.06314 0.06388 0.07047 0.07577 Eigenvalues --- 0.07894 0.08018 0.09481 0.12845 0.13085 Eigenvalues --- 0.15364 0.15627 0.15745 0.15979 0.15992 Eigenvalues --- 0.16000 0.16006 0.16012 0.16021 0.16118 Eigenvalues --- 0.16375 0.17117 0.18971 0.19740 0.22029 Eigenvalues --- 0.22629 0.22822 0.23060 0.23664 0.23838 Eigenvalues --- 0.23996 0.24133 0.24393 0.24829 0.24964 Eigenvalues --- 0.25048 0.25090 0.25205 0.25737 0.25800 Eigenvalues --- 0.26411 0.27851 0.31207 0.32846 0.33665 Eigenvalues --- 0.34368 0.34652 0.35009 0.35090 0.35303 Eigenvalues --- 0.35383 0.35398 0.35497 0.35568 0.35732 Eigenvalues --- 0.35911 0.35966 0.36594 0.36757 0.38698 Eigenvalues --- 0.39043 0.39954 0.40705 0.41262 0.41924 Eigenvalues --- 0.42839 0.43418 0.44114 0.44393 0.44966 Eigenvalues --- 0.45377 0.45804 0.46019 0.46113 0.48255 Eigenvalues --- 0.48467 0.49552 0.50604 0.50824 0.50967 Eigenvalues --- 0.52234 0.53097 0.54083 0.54906 0.58522 Eigenvalues --- 0.59226 0.64992 1.25984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.66487663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.52681066D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03707 -0.00000 0.00000 -0.00000 -0.00000 2.03707 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D5 -2.91543 0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 -0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00451 -0.00000 0.00000 -0.00001 -0.00001 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00001 -0.00001 -0.00303 D13 -3.11970 -0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13449 D16 0.00501 0.00000 0.00000 0.00001 0.00001 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00001 0.00001 3.11886 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79790 D21 -0.31735 0.00000 0.00000 0.00000 0.00000 -0.31735 D22 -2.39210 0.00000 0.00000 0.00000 0.00000 -2.39210 D23 -1.31321 0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85473 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77998 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08720 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12486 0.00000 0.00000 0.00001 0.00001 1.12488 D31 -0.97855 0.00000 0.00000 0.00001 0.00001 -0.97853 D32 -3.04393 0.00000 0.00000 0.00001 0.00001 -3.04392 D33 -3.06636 0.00000 0.00000 0.00001 0.00001 -3.06635 D34 1.11342 -0.00000 0.00000 0.00001 0.00001 1.11343 D35 -0.95197 0.00000 0.00000 0.00001 0.00001 -0.95196 D36 -0.98295 0.00000 0.00000 0.00001 0.00001 -0.98294 D37 -3.08635 -0.00000 0.00000 0.00001 0.00001 -3.08634 D38 1.13144 -0.00000 0.00000 0.00001 0.00001 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 -0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25803 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 -0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12473 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00000 0.00000 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08537 0.00000 0.00000 0.00003 0.00003 -3.08534 D80 0.05603 0.00000 0.00000 0.00003 0.00003 0.05606 D81 0.06654 0.00000 0.00000 0.00003 0.00003 0.06658 D82 -3.07524 0.00000 0.00000 0.00003 0.00003 -3.07520 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.573053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176948 5.324437 7.730521 2 9 0 -0.345248 7.440249 1.384812 3 9 0 2.915207 10.183503 4.809108 4 8 0 2.686207 5.923071 5.016026 5 1 0 1.735570 5.738099 4.988324 6 7 0 5.237213 6.058950 1.638485 7 7 0 4.965529 8.136533 2.516594 8 7 0 4.761332 7.181334 3.468199 9 7 0 1.864876 7.709846 8.758799 10 7 0 -0.067457 9.173213 15.990911 11 6 0 5.246098 7.410413 1.445892 12 6 0 4.925250 5.954681 2.919457 13 6 0 4.394419 7.546029 4.821065 14 6 0 2.881236 7.326782 5.120912 15 6 0 1.987801 8.114015 4.088867 16 6 0 1.181343 7.416929 3.179034 17 6 0 0.431732 8.130412 2.250208 18 6 0 0.407737 9.530771 2.237845 19 6 0 1.238088 10.190909 3.119452 20 6 0 2.023812 9.509809 4.007007 21 6 0 2.526953 7.837111 6.468036 22 6 0 2.183641 7.112161 7.598610 23 6 0 1.746368 5.482862 9.371889 24 6 0 1.628277 6.826752 9.749379 25 6 0 1.266298 7.309691 11.096641 26 6 0 1.077173 6.425039 12.171949 27 6 0 0.734200 6.899691 13.431091 28 6 0 0.574093 8.280098 13.638616 29 6 0 0.763075 9.173591 12.570390 30 6 0 1.105561 8.688935 11.315392 31 6 0 0.220109 8.773634 14.936601 32 1 0 5.471128 7.870689 0.493743 33 1 0 4.806396 5.042280 3.484514 34 1 0 1.164850 6.335415 3.135098 35 1 0 -0.299281 10.040436 1.586036 36 1 0 2.527813 8.913270 6.597166 37 1 0 1.593138 4.604662 9.982465 38 1 0 1.200880 5.356293 12.036550 39 1 0 0.590999 6.210126 14.255380 40 1 0 0.640047 10.238926 12.730608 41 1 0 1.252184 9.372722 10.488040 42 1 0 4.647681 8.595001 4.955586 43 1 0 4.965726 6.936628 5.525701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148857 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271596 0.000000 5 H 2.808127 4.495822 4.602746 0.968861 0.000000 6 N 6.856940 5.756406 5.697061 4.234841 4.856528 7 N 6.547450 5.474495 3.694526 4.042510 4.721713 8 N 5.319257 5.521295 3.770840 2.878392 3.680889 9 N 2.616281 7.702793 4.777262 4.227944 4.256876 10 N 9.385333 14.711168 11.616784 11.772604 11.666526 11 C 7.298461 5.591759 4.943106 4.638004 5.260158 12 C 5.576442 5.686844 5.049157 3.067558 3.808041 13 C 4.279905 5.855209 3.023984 2.364317 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107425 2.355898 3.649295 2.805489 2.529658 17 C 6.399461 1.352381 4.114705 4.195802 3.862697 18 C 7.140928 2.380112 3.650323 5.091681 4.869562 19 C 6.769488 3.616913 2.380698 4.889631 4.854656 20 C 5.604047 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852026 2.899713 2.407747 2.687319 22 C 1.792596 6.716711 4.213033 2.887256 2.983690 23 C 1.704285 8.485259 6.654410 4.477793 4.391003 24 C 2.575613 8.616099 6.109847 4.933608 4.885113 25 C 4.012640 9.845494 7.107092 6.396306 6.324686 26 C 4.706072 10.927775 8.468520 7.351748 7.246367 27 C 6.087647 12.106620 9.480443 8.693529 8.580930 28 C 6.797843 12.316909 9.330808 9.185079 9.090564 29 C 6.343450 11.373215 8.117209 8.445871 8.380697 30 C 5.031801 10.113382 6.916667 7.059070 7.009718 31 C 8.225192 13.628960 10.574375 10.612501 10.510914 32 H 8.349011 5.899958 5.523063 5.656858 6.221221 33 H 5.002218 6.057924 5.635895 2.759805 3.489352 34 H 4.812934 2.562139 4.546849 2.454067 2.029028 35 H 8.131854 2.608366 4.554294 6.134384 5.850323 36 H 3.779858 6.131306 2.227266 3.386206 3.646606 37 H 2.435192 9.258376 7.722366 5.253429 5.123125 38 H 4.415383 10.963253 8.858712 7.198277 7.078783 39 H 6.772996 12.963074 10.508174 9.478289 9.349395 40 H 7.177405 11.727339 8.241940 9.073486 9.022227 41 H 4.984749 9.442193 5.972711 6.625667 6.609919 42 H 4.949886 6.246056 2.355050 3.315153 4.079626 43 H 3.903546 6.753298 3.906447 2.546228 3.486998 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049658 6.982925 6.054687 0.000000 10 N 15.615066 14.420917 13.568460 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062316 15.585214 12 C 1.322529 2.219099 1.353759 6.822347 14.357889 13 C 3.612551 2.446517 1.448404 4.683073 12.137608 14 C 4.391506 3.432557 2.507464 3.796571 11.413193 15 C 4.559204 3.367405 2.991253 4.689001 12.124547 16 C 4.546150 3.908545 3.599367 5.629103 12.991852 17 C 5.268568 4.541621 4.596704 6.677764 13.789254 18 C 5.978011 4.774418 5.097785 6.925451 13.765917 19 C 5.937959 4.298572 4.646764 6.192801 12.977465 20 C 5.276767 3.572243 3.634023 5.083764 12.169661 21 C 5.816522 4.652978 3.797567 2.387915 9.959983 22 C 6.779133 5.883462 4.869248 1.343458 8.930067 23 C 8.504317 8.024963 6.843126 2.312873 7.792311 24 C 8.910698 8.072543 7.028157 1.347992 6.880270 25 C 10.333887 9.380041 8.391952 2.446205 5.404211 26 C 11.331099 10.548668 9.481576 3.731058 4.842222 27 C 12.651068 11.771158 10.749713 4.874945 3.516282 28 C 13.064507 11.958457 11.053400 5.079756 2.596638 29 C 12.215787 10.946000 10.139282 4.229035 3.519907 30 C 10.845732 9.624103 8.787262 2.841011 4.844684 31 C 14.469995 13.310954 12.437138 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018985 16.508625 33 H 2.151057 3.246012 2.139590 6.602010 14.043824 34 H 4.347462 4.251087 3.709612 5.831391 13.222844 35 H 6.819659 5.675299 6.109567 7.846258 14.432818 36 H 6.330602 4.816311 4.216474 2.561322 9.749124 37 H 9.220425 8.921119 7.688456 3.348636 7.728561 38 H 11.176111 10.608104 9.456439 4.089468 5.640437 39 H 13.446048 12.674646 11.605956 5.838178 3.496500 40 H 12.713824 11.289638 10.588961 4.865358 3.502268 41 H 10.255544 8.880374 8.148281 2.476050 5.662406 42 H 4.216902 2.501979 2.055162 4.794991 12.014377 43 H 3.994305 3.239521 2.082060 4.545994 11.826067 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370965 3.302584 1.558108 0.000000 15 C 4.254041 3.828688 2.578863 1.575779 0.000000 16 C 4.418829 4.027703 3.610650 2.582374 1.401463 17 C 4.933907 5.037202 4.759590 3.858346 2.408793 18 C 5.341614 5.801805 5.148384 4.391793 2.816040 19 C 5.157141 5.619679 4.455705 3.861218 2.411499 20 C 4.620595 4.715935 3.184164 2.596453 1.398656 21 C 5.726932 4.678438 2.506925 1.483474 2.455160 22 C 6.879210 5.545327 3.576386 2.582961 3.655183 23 C 8.876091 7.208452 5.654983 4.770615 5.906909 24 C 9.076188 7.634028 5.697120 4.821062 5.816159 25 C 10.439631 9.060371 7.015971 6.190125 7.090585 26 C 11.549857 10.031826 8.142250 7.333819 8.307713 27 C 12.816515 11.355721 9.378033 8.593675 9.503854 28 C 13.086119 11.800022 9.637581 8.875979 9.655251 29 C 12.122736 10.992069 8.711352 7.961911 8.634749 30 C 10.778947 9.620702 7.368793 6.586355 7.302846 31 C 14.460919 13.209717 11.011628 10.272426 11.010594 32 H 1.081240 3.138974 4.471065 5.330485 5.011755 33 H 3.155530 1.079764 2.867900 3.406316 4.212514 34 H 4.545946 3.785772 3.839035 2.805753 2.179528 35 H 6.139046 6.765141 6.222403 5.474939 3.899488 36 H 6.015254 5.294007 2.916866 2.195719 2.687376 37 H 9.699970 7.925377 6.568018 5.718726 6.870649 38 H 11.521512 9.866630 8.188825 7.384610 8.449257 39 H 13.681872 12.138952 10.259481 9.483175 10.437138 40 H 12.512434 11.531540 9.160124 8.450502 9.000632 41 H 10.077819 9.080632 6.732389 5.970406 6.563147 42 H 3.752239 3.345767 1.087464 2.180834 2.838575 43 H 4.116785 2.785385 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718692 5.025344 4.291219 3.017902 22 C 4.542041 5.719390 6.143396 5.516849 4.321327 23 C 6.512398 7.710780 8.310962 7.843279 6.713809 24 C 6.611921 7.705116 8.076174 7.444846 6.350596 25 C 7.918789 8.923533 9.173254 8.481613 7.461719 26 C 9.048050 10.087905 10.429772 9.805885 8.779419 27 C 10.274831 11.252480 11.502953 10.835863 9.863527 28 C 10.512691 11.390281 11.470373 10.711905 9.817422 29 C 9.563387 10.378061 10.344821 9.517395 8.662218 30 C 8.235537 9.107335 9.143168 8.333483 7.411445 31 C 11.874553 12.704451 12.722691 11.945291 11.101861 32 H 5.081234 5.343046 5.606754 5.495125 5.187844 33 H 4.344340 5.495249 6.406944 6.274909 5.289101 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373269 8.577154 9.254775 8.856250 7.742870 38 H 9.094075 10.200971 10.680354 10.143448 9.077581 39 H 11.157523 12.158825 12.469219 11.843743 10.861400 40 H 9.974429 10.692427 10.519198 9.629864 8.862710 41 H 7.566486 8.371281 8.294805 7.413887 6.528246 42 H 4.069335 5.030818 5.122392 4.188512 2.936216 43 H 4.478737 5.719359 6.189898 5.502333 4.193155 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400888 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358962 5.234856 4.283653 2.807575 29 C 6.491237 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775736 6.642641 5.716691 4.240630 32 H 6.660441 7.865244 9.919528 10.075917 11.420016 33 H 4.680635 5.299909 6.649742 7.247987 8.695856 34 H 3.901140 4.643727 6.321596 6.648676 8.021575 35 H 6.056085 7.133774 9.250712 8.982394 10.017964 36 H 1.083879 2.089339 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238691 4.872803 2.722865 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967706 6.204575 5.926642 4.637591 3.412105 41 H 4.488159 3.785044 4.076889 2.677504 2.150975 42 H 2.712819 3.905878 6.132435 5.934977 7.127294 43 H 2.765226 3.473868 5.222151 5.384245 6.697784 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560941 13.811456 14.033398 13.027230 11.697684 33 H 9.554614 10.907206 11.467417 10.768905 9.397709 34 H 9.037720 10.320433 10.698349 9.861105 8.512332 35 H 11.270637 12.297873 12.211726 11.069600 9.922727 36 H 6.274858 7.346705 7.334844 6.233896 4.933030 37 H 2.893757 4.230597 5.283438 5.316152 4.323854 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338654 9.488077 9.596265 8.567973 7.280287 43 H 7.717200 8.966737 9.322593 8.502583 7.175791 31 32 33 34 35 31 C 0.000000 32 H 15.394307 0.000000 33 H 12.888263 4.169710 0.000000 34 H 12.087718 5.279948 3.880096 0.000000 35 H 13.420587 6.260873 7.392815 4.274395 0.000000 36 H 8.653968 6.855790 5.464898 4.526469 5.862968 37 H 6.618837 10.758326 7.262224 7.075688 10.179828 38 H 4.588075 12.561592 9.286316 8.955212 11.550105 39 H 2.678282 14.695434 11.625188 11.135784 13.265600 40 H 2.681387 13.367451 11.395343 10.372397 11.185849 41 H 4.605842 10.951784 8.968530 7.956043 9.060825 42 H 10.920438 4.594642 3.848515 4.533212 6.157563 43 H 10.698622 5.142811 2.789334 4.530243 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633229 2.222179 0.000000 39 H 8.349040 4.673286 2.454423 0.000000 40 H 6.552871 6.340789 4.963503 4.307965 0.000000 41 H 4.120343 4.806896 4.304907 4.963067 2.480752 42 H 2.699986 7.107921 8.515264 10.422594 8.900258 43 H 3.316410 6.056002 7.685224 9.791493 9.029250 41 42 43 41 H 0.000000 42 H 6.537760 0.000000 43 H 6.659561 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101347 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1879790932 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000022 0.000012 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3032. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2866 1382. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2502 1748. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000149 -0.000000056 -0.000000190 2 9 -0.000000560 0.000000249 0.000000263 3 9 -0.000000204 0.000000161 0.000000140 4 8 -0.000000267 0.000000090 -0.000000224 5 1 0.000000018 0.000000129 -0.000000070 6 7 -0.000000920 0.000000330 -0.000000366 7 7 -0.000000170 0.000000396 -0.000000213 8 7 -0.000000659 0.000000185 -0.000000391 9 7 0.000000174 -0.000000109 0.000000054 10 7 0.000000880 -0.000000555 0.000000379 11 6 -0.000000477 0.000000410 -0.000000289 12 6 0.000000158 0.000000208 -0.000000385 13 6 -0.000000406 0.000000237 -0.000000337 14 6 -0.000000071 0.000000113 0.000000054 15 6 -0.000000351 0.000000314 -0.000000014 16 6 -0.000000350 0.000000197 0.000000142 17 6 -0.000000512 0.000000215 0.000000138 18 6 -0.000000538 0.000000279 0.000000303 19 6 -0.000000439 0.000000116 0.000000238 20 6 -0.000000478 0.000000058 0.000000096 21 6 -0.000000070 0.000000063 -0.000000033 22 6 0.000000080 -0.000000065 -0.000000071 23 6 0.000000294 -0.000000139 0.000000029 24 6 0.000000326 -0.000000197 -0.000000010 25 6 0.000000409 -0.000000297 0.000000110 26 6 0.000000582 -0.000000354 0.000000019 27 6 0.000000668 -0.000000446 0.000000146 28 6 0.000000654 -0.000000379 0.000000280 29 6 0.000000553 -0.000000334 0.000000226 30 6 0.000000430 -0.000000271 0.000000169 31 6 0.000000818 -0.000000562 0.000000165 32 1 -0.000000693 0.000000467 -0.000000314 33 1 -0.000000271 0.000000302 -0.000000408 34 1 -0.000000360 0.000000214 0.000000055 35 1 -0.000000588 0.000000206 0.000000427 36 1 -0.000000052 0.000000024 0.000000017 37 1 0.000000394 -0.000000180 -0.000000121 38 1 0.000000573 -0.000000286 -0.000000021 39 1 0.000000786 -0.000000445 0.000000068 40 1 0.000000540 -0.000000395 0.000000306 41 1 0.000000331 -0.000000237 0.000000197 42 1 -0.000000221 0.000000158 -0.000000248 43 1 -0.000000160 0.000000185 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000920 RMS 0.000000343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000046 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 26 DE= -1.82D-11 DEPred=-7.57D-12 R= 2.40D+00 Trust test= 2.40D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00348 0.00398 0.00562 0.00920 Eigenvalues --- 0.01222 0.01471 0.01477 0.01627 0.01737 Eigenvalues --- 0.01758 0.01783 0.01950 0.01973 0.02013 Eigenvalues --- 0.02019 0.02068 0.02083 0.02089 0.02127 Eigenvalues --- 0.02132 0.02143 0.02160 0.02168 0.02203 Eigenvalues --- 0.02249 0.02296 0.02302 0.02419 0.02446 Eigenvalues --- 0.02497 0.03650 0.03789 0.04601 0.04899 Eigenvalues --- 0.05553 0.06354 0.06409 0.07068 0.07596 Eigenvalues --- 0.07868 0.08018 0.09480 0.12844 0.13025 Eigenvalues --- 0.15387 0.15641 0.15764 0.15980 0.15992 Eigenvalues --- 0.16000 0.16006 0.16011 0.16023 0.16125 Eigenvalues --- 0.16375 0.17163 0.19049 0.19760 0.22035 Eigenvalues --- 0.22641 0.22820 0.23060 0.23665 0.23815 Eigenvalues --- 0.23991 0.24121 0.24396 0.24779 0.24934 Eigenvalues --- 0.25053 0.25087 0.25229 0.25688 0.25793 Eigenvalues --- 0.26457 0.27860 0.31265 0.32866 0.33641 Eigenvalues --- 0.34372 0.34651 0.35011 0.35090 0.35304 Eigenvalues --- 0.35384 0.35398 0.35498 0.35564 0.35719 Eigenvalues --- 0.35912 0.35965 0.36563 0.36716 0.38723 Eigenvalues --- 0.39062 0.39948 0.40655 0.41264 0.41925 Eigenvalues --- 0.42799 0.43165 0.44110 0.44373 0.44962 Eigenvalues --- 0.45335 0.45806 0.46014 0.46103 0.48310 Eigenvalues --- 0.48541 0.49539 0.50602 0.50850 0.51017 Eigenvalues --- 0.52249 0.53108 0.53971 0.54891 0.58295 Eigenvalues --- 0.58792 0.64917 1.25938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.86966784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.78253668D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 -0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 -0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 -0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65640 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 -0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87489 -0.00000 0.00000 0.00000 0.00000 1.87489 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12059 A40 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03707 -0.00000 0.00000 0.00000 0.00000 2.03707 A45 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 -0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 D4 3.13373 -0.00000 0.00000 0.00001 0.00001 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00001 0.00001 -0.00451 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00001 0.00001 -0.00303 D13 -3.11971 0.00000 0.00000 0.00000 0.00000 -3.11970 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D15 -3.13449 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00001 -0.00001 0.00501 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11886 -0.00000 0.00000 -0.00001 -0.00001 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79790 0.00000 0.00000 0.00001 0.00001 1.79790 D21 -0.31735 0.00000 0.00000 0.00001 0.00001 -0.31734 D22 -2.39210 0.00000 0.00000 0.00001 0.00001 -2.39209 D23 -1.31320 0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 -0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12488 -0.00000 0.00000 -0.00002 -0.00002 1.12486 D31 -0.97853 -0.00000 0.00000 -0.00001 -0.00001 -0.97855 D32 -3.04392 -0.00000 0.00000 -0.00002 -0.00002 -3.04394 D33 -3.06635 -0.00000 0.00000 -0.00001 -0.00001 -3.06636 D34 1.11343 -0.00000 0.00000 -0.00001 -0.00001 1.11341 D35 -0.95196 -0.00000 0.00000 -0.00001 -0.00001 -0.95198 D36 -0.98294 -0.00000 0.00000 -0.00001 -0.00001 -0.98295 D37 -3.08634 -0.00000 0.00000 -0.00001 -0.00001 -3.08636 D38 1.13145 -0.00000 0.00000 -0.00001 -0.00001 1.13144 D39 -0.04791 0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91755 D48 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25803 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05728 0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 -0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 0.00000 0.00000 0.00000 0.00000 -3.12473 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08534 -0.00000 0.00000 -0.00006 -0.00006 -3.08540 D80 0.05606 -0.00000 0.00000 -0.00006 -0.00006 0.05601 D81 0.06658 -0.00000 0.00000 -0.00006 -0.00006 0.06652 D82 -3.07520 -0.00000 0.00000 -0.00006 -0.00006 -3.07526 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00001 -0.00001 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 0.00001 0.00001 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.294389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176967 5.324441 7.730519 2 9 0 -0.345253 7.440225 1.384816 3 9 0 2.915179 10.183514 4.809106 4 8 0 2.686224 5.923080 5.016025 5 1 0 1.735589 5.738099 4.988321 6 7 0 5.237221 6.058939 1.638499 7 7 0 4.965530 8.136533 2.516583 8 7 0 4.761337 7.181344 3.468199 9 7 0 1.864878 7.709848 8.758799 10 7 0 -0.067457 9.173208 15.990910 11 6 0 5.246100 7.410400 1.445889 12 6 0 4.925266 5.954685 2.919474 13 6 0 4.394419 7.546055 4.821060 14 6 0 2.881239 7.326793 5.120911 15 6 0 1.987794 8.114017 4.088867 16 6 0 1.181342 7.416922 3.179035 17 6 0 0.431721 8.130397 2.250211 18 6 0 0.407712 9.530755 2.237847 19 6 0 1.238056 10.190902 3.119453 20 6 0 2.023790 9.509811 4.007007 21 6 0 2.526954 7.837118 6.468036 22 6 0 2.183648 7.112165 7.598609 23 6 0 1.746384 5.482863 9.371887 24 6 0 1.628282 6.826752 9.749378 25 6 0 1.266300 7.309689 11.096639 26 6 0 1.077113 6.425032 12.171932 27 6 0 0.734139 6.899682 13.431074 28 6 0 0.574093 8.280094 13.638615 29 6 0 0.763136 9.173593 12.570404 30 6 0 1.105622 8.688938 11.315406 31 6 0 0.220109 8.773630 14.936601 32 1 0 5.471124 7.870664 0.493733 33 1 0 4.806420 5.042291 3.484544 34 1 0 1.164861 6.335407 3.135099 35 1 0 -0.299313 10.040412 1.586040 36 1 0 2.527805 8.913278 6.597167 37 1 0 1.593165 4.604662 9.982463 38 1 0 1.200767 5.356281 12.036520 39 1 0 0.590889 6.210114 14.255351 40 1 0 0.640155 10.238932 12.730634 41 1 0 1.252291 9.372730 10.488066 42 1 0 4.647668 8.595032 4.955565 43 1 0 4.965734 6.936671 5.525704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148852 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808127 4.495818 4.602746 0.968861 0.000000 6 N 6.856920 5.756416 5.697083 4.234823 4.856508 7 N 6.547448 5.474500 3.694555 4.042502 4.721705 8 N 5.319251 5.521301 3.770857 2.878383 3.680880 9 N 2.616280 7.702791 4.777261 4.227944 4.256878 10 N 9.385334 14.711165 11.616780 11.772604 11.666530 11 C 7.298450 5.591765 4.943135 4.637990 5.260142 12 C 5.576424 5.686860 5.049174 3.067545 3.808028 13 C 4.279908 5.855208 3.023985 2.364316 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591204 3.634418 2.379413 2.479442 2.552961 16 C 5.107421 2.355898 3.649295 2.805488 2.529654 17 C 6.399456 1.352381 4.114705 4.195802 3.862694 18 C 7.140923 2.380112 3.650323 5.091681 4.869559 19 C 6.769485 3.616913 2.380698 4.889630 4.854654 20 C 5.604045 4.095294 1.375432 3.784386 3.907921 21 C 2.833708 5.852027 2.899714 2.407747 2.687321 22 C 1.792596 6.716709 4.213033 2.887256 2.983692 23 C 1.704285 8.485253 6.654410 4.477793 4.391004 24 C 2.575613 8.616094 6.109847 4.933609 4.885114 25 C 4.012641 9.845489 7.107091 6.396307 6.324688 26 C 4.706073 10.927745 8.468523 7.351748 7.246360 27 C 6.087648 12.106593 9.480444 8.693529 8.580924 28 C 6.797844 12.316906 9.330805 9.185079 9.090567 29 C 6.343451 11.373235 8.117202 8.445872 8.380708 30 C 5.031802 10.113404 6.916661 7.059071 7.009730 31 C 8.225193 13.628957 10.574371 10.612501 10.510918 32 H 8.349000 5.899962 5.523095 5.656843 6.221204 33 H 5.002193 6.057943 5.635906 2.759792 3.489340 34 H 4.812930 2.562139 4.546849 2.454066 2.029024 35 H 8.131850 2.608366 4.554294 6.134383 5.850320 36 H 3.779857 6.131308 2.227267 3.386206 3.646608 37 H 2.435192 9.258370 7.722366 5.253429 5.123126 38 H 4.415385 10.963202 8.858719 7.198277 7.078766 39 H 6.772997 12.963032 10.508176 9.478289 9.349384 40 H 7.177406 11.727377 8.241930 9.073487 9.022244 41 H 4.984749 9.442239 5.972700 6.625668 6.609940 42 H 4.949898 6.246045 2.355047 3.315154 4.079625 43 H 3.903551 6.753303 3.906441 2.546234 3.487003 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198649 1.363691 0.000000 9 N 8.049650 6.982934 6.054687 0.000000 10 N 15.615056 14.420928 13.568459 7.627501 0.000000 11 C 1.365146 1.323772 2.092175 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822337 14.357876 13 C 3.612550 2.446517 1.448404 4.683075 12.137608 14 C 4.391502 3.432561 2.507465 3.796571 11.413192 15 C 4.559213 3.367417 2.991262 4.689000 12.124545 16 C 4.546155 3.908550 3.599371 5.629102 12.991850 17 C 5.268582 4.541631 4.596712 6.677762 13.789251 18 C 5.978034 4.774438 5.097799 6.925449 13.765913 19 C 5.937985 4.298598 4.646781 6.192799 12.977460 20 C 5.276787 3.572267 3.634038 5.083762 12.169657 21 C 5.816519 4.652986 3.797569 2.387915 9.959982 22 C 6.779122 5.883467 4.869246 1.343458 8.930067 23 C 8.504299 8.024965 6.843122 2.312873 7.792312 24 C 8.910686 8.072550 7.028156 1.347992 6.880270 25 C 10.333876 9.380050 8.391952 2.446205 5.404211 26 C 11.331095 10.548687 9.481586 3.731059 4.842222 27 C 12.651064 11.771176 10.749723 4.874946 3.516282 28 C 13.064497 11.958467 11.053399 5.079755 2.596638 29 C 12.215770 10.946001 10.139270 4.229033 3.519907 30 C 10.845715 9.624102 8.787250 2.841009 4.844684 31 C 14.469985 13.310964 12.437137 6.480905 1.163583 32 H 2.155817 2.101959 3.134710 9.018990 16.508634 33 H 2.151056 3.246012 2.139590 6.601991 14.043801 34 H 4.347455 4.251082 3.709610 5.831390 13.222844 35 H 6.819684 5.675319 6.109580 7.846255 14.432813 36 H 6.330605 4.816326 4.216479 2.561322 9.749122 37 H 9.220402 8.921117 7.688449 3.348636 7.728565 38 H 11.176114 10.608131 9.456460 4.089472 5.640437 39 H 13.446048 12.674670 11.605971 5.838179 3.496500 40 H 12.713804 11.289632 10.588942 4.865356 3.502268 41 H 10.255521 8.880364 8.148258 2.476046 5.662406 42 H 4.216903 2.501978 2.055163 4.795003 12.014388 43 H 3.994306 3.239519 2.082060 4.545988 11.826058 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535800 0.000000 14 C 4.370965 3.302582 1.558108 0.000000 15 C 4.254052 3.828699 2.578862 1.575779 0.000000 16 C 4.418834 4.027714 3.610649 2.582374 1.401463 17 C 4.933920 5.037219 4.759589 3.858346 2.408793 18 C 5.341639 5.801827 5.148384 4.391793 2.816040 19 C 5.157172 5.619701 4.455705 3.861218 2.411498 20 C 4.620620 4.715953 3.184164 2.596453 1.398656 21 C 5.726936 4.678434 2.506925 1.483474 2.455160 22 C 6.879209 5.545316 3.576388 2.582961 3.655182 23 C 8.876083 7.208435 5.654987 4.770616 5.906907 24 C 9.076187 7.634015 5.697124 4.821063 5.816157 25 C 10.439632 9.060358 7.015974 6.190125 7.090583 26 C 11.549865 10.031823 8.142268 7.333822 8.307704 27 C 12.816523 11.355716 9.378049 8.593676 9.503846 28 C 13.086122 11.800009 9.637582 8.875979 9.655249 29 C 12.122732 10.992049 8.711339 7.961908 8.634753 30 C 10.778942 9.620681 7.368779 6.586352 7.302851 31 C 14.460922 13.209704 11.011629 10.272425 11.010592 32 H 1.081240 3.138974 4.471065 5.330485 5.011766 33 H 3.155530 1.079764 2.867900 3.406312 4.212523 34 H 4.545938 3.785775 3.839034 2.805753 2.179528 35 H 6.139072 6.765164 6.222403 5.474939 3.899488 36 H 6.015266 5.294007 2.916865 2.195719 2.687378 37 H 9.699959 7.925356 6.568022 5.718726 6.870647 38 H 11.521527 9.866636 8.188858 7.384616 8.449243 39 H 13.681885 12.138952 10.259504 9.483178 10.437126 40 H 12.512425 11.531513 9.160101 8.450497 9.000641 41 H 10.077807 9.080603 6.732360 5.970401 6.563160 42 H 3.752239 3.345767 1.087464 2.180834 2.838568 43 H 4.116785 2.785385 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578374 4.718692 5.025345 4.291219 3.017903 22 C 4.542040 5.719388 6.143394 5.516847 4.321326 23 C 6.512394 7.710774 8.310957 7.843275 6.713807 24 C 6.611917 7.705111 8.076169 7.444842 6.350594 25 C 7.918786 8.923529 9.173249 8.481609 7.461716 26 C 9.048033 10.087881 10.429748 9.805868 8.779411 27 C 10.274815 11.252458 11.502931 10.835847 9.863519 28 C 10.512689 11.390277 11.470368 10.711900 9.817418 29 C 9.563399 10.378077 10.344836 9.517402 8.662220 30 C 8.235551 9.107353 9.143184 8.333492 7.411448 31 C 11.874551 12.704448 12.722687 11.945286 11.101858 32 H 5.081236 5.343057 5.606780 5.495159 5.187871 33 H 4.344352 5.495267 6.406965 6.274927 5.289114 34 H 1.082532 2.131316 3.404201 3.856222 3.402179 35 H 3.407738 2.150278 1.088342 2.176582 3.396974 36 H 3.966821 4.889017 4.886690 3.923043 2.705330 37 H 7.373265 8.577149 9.254771 8.856246 7.742868 38 H 9.094045 10.200931 10.680316 10.143423 9.077569 39 H 11.157499 12.158791 12.469186 11.843721 10.861388 40 H 9.974450 10.692456 10.519226 9.629880 8.862716 41 H 7.566515 8.371318 8.294841 7.413910 6.528256 42 H 4.069326 5.030808 5.122382 4.188503 2.936208 43 H 4.478741 5.719362 6.189898 5.502331 4.193152 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400888 0.000000 25 C 4.826116 3.621706 2.557840 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013641 4.416901 3.789419 2.429174 28 C 7.444938 6.358962 5.234858 4.283653 2.807575 29 C 6.491234 5.566515 4.981844 3.770189 2.428846 30 C 5.122771 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660447 7.865245 9.919521 10.075919 11.420020 33 H 4.680624 5.299890 6.649716 7.247965 8.695834 34 H 3.901141 4.643727 6.321592 6.648674 8.021573 35 H 6.056086 7.133773 9.250706 8.982390 10.017959 36 H 1.083879 2.089339 4.480786 3.885764 4.940460 37 H 4.865382 3.509844 1.080517 2.234558 2.943706 38 H 6.238697 4.872806 2.722864 2.752467 2.168749 39 H 8.187660 6.903824 5.070728 4.664786 3.412141 40 H 6.967701 6.204573 5.926644 4.637591 3.412105 41 H 4.488152 3.785042 4.076892 2.677504 2.150975 42 H 2.712826 3.905889 6.132450 5.934992 7.127309 43 H 2.765219 3.473864 5.222154 5.384244 6.697780 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431514 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560952 13.811467 14.033406 13.027231 11.697683 33 H 9.554601 10.907192 11.467394 10.768874 9.397677 34 H 9.037703 10.320418 10.698349 9.861119 8.512347 35 H 11.270610 12.297847 12.211721 11.069618 9.922747 36 H 6.274861 7.346706 7.334842 6.233890 4.933024 37 H 2.893757 4.230598 5.283442 5.316156 4.323858 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338687 9.488106 9.596278 8.567969 7.280280 43 H 7.717220 8.966751 9.322586 8.502555 7.175761 31 32 33 34 35 31 C 0.000000 32 H 15.394315 0.000000 33 H 12.888240 4.169710 0.000000 34 H 12.087718 5.279937 3.880105 0.000000 35 H 13.420582 6.260901 7.392837 4.274395 0.000000 36 H 8.653966 6.855806 5.464892 4.526472 5.862971 37 H 6.618841 10.758315 7.262195 7.075686 10.179823 38 H 4.588075 12.561608 9.286313 8.955181 11.550059 39 H 2.678282 14.695450 11.625179 11.135760 13.265561 40 H 2.681387 13.367449 11.395307 10.372421 11.185884 41 H 4.605842 10.951778 8.968492 7.956073 9.060869 42 H 10.920450 4.594642 3.848516 4.533205 6.157552 43 H 10.698614 5.142810 2.789336 4.530248 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558593 0.000000 38 H 6.633236 2.222174 0.000000 39 H 8.349044 4.673286 2.454423 0.000000 40 H 6.552862 6.340794 4.963502 4.307965 0.000000 41 H 4.120331 4.806901 4.304907 4.963067 2.480752 42 H 2.699991 7.107935 8.515313 10.422634 8.900239 43 H 3.316398 6.056004 7.685267 9.791521 9.029206 41 42 43 41 H 0.000000 42 H 6.537733 0.000000 43 H 6.659509 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101338 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876216226 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000042 -0.000023 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3199 3078. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1788. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1723 221. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000179 -0.000000150 -0.000000124 2 9 -0.000000490 0.000000307 0.000000315 3 9 -0.000000058 0.000000262 0.000000297 4 8 -0.000000517 0.000000019 -0.000000060 5 1 0.000000158 0.000000137 -0.000000016 6 7 0.000000083 0.000000477 -0.000000266 7 7 -0.000000816 0.000000164 -0.000000385 8 7 -0.000000013 0.000000455 0.000000175 9 7 0.000000223 -0.000000179 0.000000011 10 7 0.000000878 -0.000000537 0.000000416 11 6 -0.000000637 0.000000402 -0.000000540 12 6 -0.000001052 0.000000253 -0.000000766 13 6 -0.000000017 -0.000000007 -0.000000208 14 6 -0.000000033 0.000000198 -0.000000152 15 6 -0.000000245 0.000000159 0.000000149 16 6 -0.000000426 0.000000296 0.000000004 17 6 -0.000000613 -0.000000080 0.000000034 18 6 -0.000000572 0.000000284 0.000000266 19 6 -0.000000224 0.000000283 0.000000438 20 6 -0.000000720 0.000000010 -0.000000239 21 6 -0.000000102 0.000000003 -0.000000021 22 6 0.000000057 0.000000132 -0.000000091 23 6 0.000000259 -0.000000126 -0.000000036 24 6 0.000000328 -0.000000157 -0.000000058 25 6 0.000000410 -0.000000291 0.000000157 26 6 0.000000608 -0.000000372 -0.000000030 27 6 0.000000665 -0.000000376 0.000000237 28 6 0.000000660 -0.000000396 0.000000300 29 6 0.000000525 -0.000000329 0.000000235 30 6 0.000000412 -0.000000286 0.000000172 31 6 0.000000828 -0.000000618 0.000000052 32 1 -0.000000651 0.000000454 -0.000000278 33 1 -0.000000318 0.000000311 -0.000000377 34 1 -0.000000357 0.000000237 0.000000089 35 1 -0.000000654 0.000000225 0.000000385 36 1 -0.000000046 0.000000017 -0.000000022 37 1 0.000000394 -0.000000172 -0.000000140 38 1 0.000000595 -0.000000276 -0.000000007 39 1 0.000000806 -0.000000424 0.000000040 40 1 0.000000530 -0.000000423 0.000000298 41 1 0.000000314 -0.000000246 0.000000195 42 1 -0.000000227 0.000000136 -0.000000169 43 1 -0.000000126 0.000000222 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001052 RMS 0.000000363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000075 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 27 DE= 4.32D-11 DEPred=-1.29D-11 R=-3.34D+00 Trust test=-3.34D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00361 0.00375 0.00568 0.00909 Eigenvalues --- 0.01227 0.01471 0.01478 0.01623 0.01736 Eigenvalues --- 0.01758 0.01783 0.01950 0.01962 0.02013 Eigenvalues --- 0.02019 0.02060 0.02083 0.02089 0.02127 Eigenvalues --- 0.02132 0.02143 0.02160 0.02167 0.02205 Eigenvalues --- 0.02250 0.02293 0.02304 0.02420 0.02444 Eigenvalues --- 0.02502 0.03628 0.04094 0.04594 0.04919 Eigenvalues --- 0.05545 0.06307 0.06390 0.07052 0.07592 Eigenvalues --- 0.07898 0.08018 0.09473 0.12850 0.13087 Eigenvalues --- 0.15379 0.15622 0.15734 0.15977 0.15992 Eigenvalues --- 0.16000 0.16006 0.16009 0.16024 0.16133 Eigenvalues --- 0.16359 0.17128 0.18942 0.19745 0.22029 Eigenvalues --- 0.22627 0.22784 0.23043 0.23658 0.23796 Eigenvalues --- 0.24008 0.24140 0.24403 0.24771 0.24926 Eigenvalues --- 0.25052 0.25082 0.25239 0.25702 0.25795 Eigenvalues --- 0.26433 0.27830 0.31206 0.32848 0.33676 Eigenvalues --- 0.34358 0.34649 0.35010 0.35083 0.35304 Eigenvalues --- 0.35384 0.35399 0.35498 0.35562 0.35707 Eigenvalues --- 0.35915 0.35964 0.36447 0.36650 0.38727 Eigenvalues --- 0.39058 0.40042 0.40626 0.41272 0.41927 Eigenvalues --- 0.42768 0.43177 0.44135 0.44313 0.44942 Eigenvalues --- 0.45422 0.45806 0.46029 0.46110 0.48332 Eigenvalues --- 0.48552 0.49497 0.50606 0.50876 0.51078 Eigenvalues --- 0.52251 0.53129 0.54037 0.54893 0.57511 Eigenvalues --- 0.58703 0.64806 1.25890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.11765399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.15683455D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 -0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 -0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 -0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 -0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 -0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03707 -0.00000 0.00000 -0.00000 -0.00000 2.03707 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 -0.00001 -0.00001 3.13372 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 -0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00451 -0.00000 0.00000 -0.00001 -0.00001 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00001 -0.00001 -0.00303 D13 -3.11970 -0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00018 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13449 D16 0.00501 0.00000 0.00000 0.00001 0.00001 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00001 0.00001 3.11886 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12486 0.00000 0.00000 0.00002 0.00002 1.12487 D31 -0.97855 0.00000 0.00000 0.00001 0.00001 -0.97853 D32 -3.04394 0.00000 0.00000 0.00001 0.00001 -3.04392 D33 -3.06636 0.00000 0.00000 0.00001 0.00001 -3.06635 D34 1.11341 -0.00000 0.00000 0.00001 0.00001 1.11343 D35 -0.95198 0.00000 0.00000 0.00001 0.00001 -0.95196 D36 -0.98295 0.00000 0.00000 0.00001 0.00001 -0.98294 D37 -3.08636 -0.00000 0.00000 0.00001 0.00001 -3.08634 D38 1.13144 0.00000 0.00000 0.00001 0.00001 1.13145 D39 -0.04791 -0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 -0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25803 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12473 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08540 0.00000 0.00000 0.00006 0.00006 -3.08534 D80 0.05601 0.00000 0.00000 0.00006 0.00006 0.05607 D81 0.06652 0.00000 0.00000 0.00007 0.00007 0.06658 D82 -3.07526 0.00000 0.00000 0.00006 0.00006 -3.07520 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00001 0.00001 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00001 -0.00001 3.13562 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.906681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176946 5.324437 7.730520 2 9 0 -0.345246 7.440251 1.384809 3 9 0 2.915207 10.183503 4.809109 4 8 0 2.686205 5.923071 5.016025 5 1 0 1.735568 5.738100 4.988323 6 7 0 5.237211 6.058949 1.638485 7 7 0 4.965534 8.136533 2.516596 8 7 0 4.761331 7.181333 3.468199 9 7 0 1.864876 7.709846 8.758800 10 7 0 -0.067455 9.173213 15.990912 11 6 0 5.246101 7.410413 1.445894 12 6 0 4.925246 5.954680 2.919456 13 6 0 4.394418 7.546029 4.821065 14 6 0 2.881235 7.326782 5.120912 15 6 0 1.987801 8.114016 4.088866 16 6 0 1.181343 7.416930 3.179033 17 6 0 0.431733 8.130413 2.250207 18 6 0 0.407739 9.530772 2.237843 19 6 0 1.238089 10.190910 3.119450 20 6 0 2.023812 9.509809 4.007007 21 6 0 2.526952 7.837111 6.468036 22 6 0 2.183640 7.112161 7.598610 23 6 0 1.746366 5.482862 9.371889 24 6 0 1.628276 6.826752 9.749379 25 6 0 1.266298 7.309691 11.096641 26 6 0 1.077179 6.425039 12.171950 27 6 0 0.734206 6.899691 13.431093 28 6 0 0.574094 8.280097 13.638617 29 6 0 0.763071 9.173590 12.570389 30 6 0 1.105556 8.688934 11.315392 31 6 0 0.220110 8.773634 14.936602 32 1 0 5.471134 7.870688 0.493745 33 1 0 4.806388 5.042279 3.484513 34 1 0 1.164850 6.335416 3.135097 35 1 0 -0.299278 10.040437 1.586033 36 1 0 2.527812 8.913270 6.597167 37 1 0 1.593135 4.604662 9.982464 38 1 0 1.200891 5.356294 12.036552 39 1 0 0.591010 6.210127 14.255383 40 1 0 0.640038 10.238925 12.730606 41 1 0 1.252175 9.372722 10.488038 42 1 0 4.647679 8.595000 4.955585 43 1 0 4.965724 6.936629 5.525702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148858 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271596 0.000000 5 H 2.808127 4.495822 4.602746 0.968861 0.000000 6 N 6.856940 5.756403 5.697061 4.234840 4.856527 7 N 6.547451 5.474499 3.694529 4.042512 4.721715 8 N 5.319257 5.521294 3.770841 2.878392 3.680888 9 N 2.616281 7.702795 4.777262 4.227944 4.256877 10 N 9.385333 14.711171 11.616784 11.772604 11.666527 11 C 7.298462 5.591761 4.943108 4.638005 5.260159 12 C 5.576441 5.686840 5.049157 3.067557 3.808038 13 C 4.279905 5.855208 3.023984 2.364317 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591206 3.634418 2.379413 2.479442 2.552963 16 C 5.107425 2.355898 3.649295 2.805489 2.529658 17 C 6.399462 1.352381 4.114705 4.195802 3.862697 18 C 7.140928 2.380112 3.650323 5.091681 4.869562 19 C 6.769489 3.616913 2.380698 4.889630 4.854656 20 C 5.604047 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852027 2.899713 2.407747 2.687320 22 C 1.792596 6.716712 4.213033 2.887256 2.983690 23 C 1.704285 8.485261 6.654410 4.477792 4.391004 24 C 2.575613 8.616101 6.109847 4.933608 4.885113 25 C 4.012640 9.845496 7.107092 6.396306 6.324687 26 C 4.706072 10.927779 8.468520 7.351748 7.246369 27 C 6.087647 12.106625 9.480442 8.693529 8.580931 28 C 6.797843 12.316912 9.330808 9.185079 9.090564 29 C 6.343450 11.373215 8.117209 8.445871 8.380697 30 C 5.031801 10.113382 6.916667 7.059070 7.009718 31 C 8.225192 13.628963 10.574374 10.612501 10.510915 32 H 8.349011 5.899962 5.523065 5.656860 6.221223 33 H 5.002215 6.057917 5.635894 2.759801 3.489347 34 H 4.812934 2.562139 4.546849 2.454066 2.029027 35 H 8.131855 2.608366 4.554294 6.134384 5.850323 36 H 3.779858 6.131306 2.227266 3.386206 3.646606 37 H 2.435192 9.258377 7.722366 5.253429 5.123126 38 H 4.415383 10.963259 8.858711 7.198277 7.078785 39 H 6.772996 12.963080 10.508173 9.478289 9.349397 40 H 7.177405 11.727339 8.241941 9.073486 9.022226 41 H 4.984749 9.442191 5.972711 6.625667 6.609918 42 H 4.949886 6.246054 2.355049 3.315154 4.079625 43 H 3.903546 6.753298 3.906446 2.546228 3.486998 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982925 6.054687 0.000000 10 N 15.615065 14.420918 13.568459 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062316 15.585214 12 C 1.322529 2.219099 1.353759 6.822346 14.357888 13 C 3.612551 2.446517 1.448404 4.683073 12.137607 14 C 4.391505 3.432559 2.507464 3.796571 11.413193 15 C 4.559203 3.367408 2.991253 4.689002 12.124548 16 C 4.546148 3.908548 3.599366 5.629105 12.991854 17 C 5.268565 4.541624 4.596703 6.677766 13.789257 18 C 5.978008 4.774421 5.097784 6.925453 13.765921 19 C 5.937957 4.298574 4.646764 6.192802 12.977468 20 C 5.276766 3.572245 3.634023 5.083765 12.169662 21 C 5.816522 4.652979 3.797567 2.387915 9.959983 22 C 6.779132 5.883463 4.869247 1.343458 8.930067 23 C 8.504317 8.024964 6.843125 2.312873 7.792310 24 C 8.910698 8.072544 7.028156 1.347992 6.880270 25 C 10.333887 9.380042 8.391952 2.446206 5.404211 26 C 11.331098 10.548667 9.481574 3.731058 4.842222 27 C 12.651067 11.771157 10.749712 4.874945 3.516282 28 C 13.064506 11.958457 11.053399 5.079756 2.596638 29 C 12.215787 10.946001 10.139282 4.229035 3.519907 30 C 10.845733 9.624104 8.787263 2.841011 4.844684 31 C 14.469994 13.310954 12.437137 6.480906 1.163583 32 H 2.155817 2.101959 3.134710 9.018985 16.508626 33 H 2.151057 3.246012 2.139590 6.602008 14.043823 34 H 4.347460 4.251090 3.709611 5.831392 13.222845 35 H 6.819656 5.675301 6.109566 7.846260 14.432822 36 H 6.330602 4.816312 4.216474 2.561322 9.749124 37 H 9.220425 8.921119 7.688456 3.348636 7.728561 38 H 11.176109 10.608102 9.456436 4.089468 5.640437 39 H 13.446046 12.674645 11.605953 5.838178 3.496500 40 H 12.713825 11.289640 10.588962 4.865359 3.502268 41 H 10.255545 8.880377 8.148283 2.476050 5.662406 42 H 4.216902 2.501978 2.055162 4.794990 12.014377 43 H 3.994306 3.239520 2.082060 4.545992 11.826065 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370966 3.302582 1.558108 0.000000 15 C 4.254043 3.828685 2.578862 1.575779 0.000000 16 C 4.418831 4.027699 3.610649 2.582374 1.401463 17 C 4.933909 5.037198 4.759589 3.858346 2.408793 18 C 5.341615 5.801801 5.148384 4.391793 2.816040 19 C 5.157142 5.619676 4.455704 3.861218 2.411498 20 C 4.620596 4.715933 3.184163 2.596453 1.398656 21 C 5.726933 4.678437 2.506925 1.483474 2.455160 22 C 6.879210 5.545326 3.576386 2.582961 3.655183 23 C 8.876091 7.208451 5.654983 4.770615 5.906910 24 C 9.076188 7.634026 5.697120 4.821062 5.816159 25 C 10.439631 9.060370 7.015970 6.190125 7.090586 26 C 11.549856 10.031824 8.142248 7.333819 8.307715 27 C 12.816514 11.355719 9.378032 8.593674 9.503856 28 C 13.086119 11.800021 9.637580 8.875979 9.655252 29 C 12.122737 10.992069 8.711353 7.961911 8.634749 30 C 10.778948 9.620702 7.368794 6.586355 7.302846 31 C 14.460919 13.209716 11.011628 10.272426 11.010595 32 H 1.081240 3.138974 4.471065 5.330487 5.011758 33 H 3.155530 1.079764 2.867901 3.406313 4.212510 34 H 4.545948 3.785768 3.839034 2.805753 2.179528 35 H 6.139047 6.765137 6.222402 5.474939 3.899488 36 H 6.015255 5.294006 2.916865 2.195719 2.687376 37 H 9.699971 7.925376 6.568018 5.718726 6.870649 38 H 11.521510 9.866627 8.188822 7.384610 8.449259 39 H 13.681870 12.138949 10.259478 9.483175 10.437139 40 H 12.512435 11.531540 9.160125 8.450502 9.000632 41 H 10.077822 9.080633 6.732391 5.970406 6.563147 42 H 3.752238 3.345767 1.087464 2.180834 2.838574 43 H 4.116785 2.785387 1.092828 2.158975 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578374 4.718692 5.025345 4.291220 3.017903 22 C 4.542042 5.719391 6.143397 5.516850 4.321328 23 C 6.512399 7.710781 8.310964 7.843280 6.713810 24 C 6.611922 7.705118 8.076176 7.444848 6.350597 25 C 7.918790 8.923536 9.173257 8.481615 7.461720 26 C 9.048053 10.087909 10.429776 9.805888 8.779421 27 C 10.274833 11.252483 11.502957 10.835866 9.863529 28 C 10.512693 11.390284 11.470376 10.711907 9.817423 29 C 9.563388 10.378062 10.344823 9.517396 8.662219 30 C 8.235538 9.107336 9.143169 8.333484 7.411446 31 C 11.874555 12.704454 12.722695 11.945293 11.101863 32 H 5.081237 5.343049 5.606757 5.495127 5.187846 33 H 4.344333 5.495242 6.406939 6.274904 5.289097 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886688 3.923042 2.705329 37 H 7.373270 8.577155 9.254777 8.856251 7.742871 38 H 9.094078 10.200976 10.680359 10.143452 9.077582 39 H 11.157527 12.158829 12.469224 11.843747 10.861402 40 H 9.974429 10.692427 10.519198 9.629864 8.862710 41 H 7.566486 8.371280 8.294805 7.413887 6.528246 42 H 4.069334 5.030817 5.122391 4.188511 2.936214 43 H 4.478737 5.719359 6.189897 5.502332 4.193154 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549035 2.239575 1.400888 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052307 4.755191 3.029167 2.516731 1.405228 27 C 7.250989 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358962 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178870 3.803517 2.488645 1.405704 31 C 8.826959 7.775736 6.642640 5.716691 4.240630 32 H 6.660442 7.865245 9.919528 10.075918 11.420016 33 H 4.680633 5.299906 6.649740 7.247985 8.695854 34 H 3.901140 4.643728 6.321596 6.648677 8.021576 35 H 6.056086 7.133776 9.250714 8.982397 10.017968 36 H 1.083879 2.089339 4.480786 3.885764 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238691 4.872802 2.722865 2.752466 2.168749 39 H 8.187656 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926642 4.637591 3.412105 41 H 4.488159 3.785045 4.076889 2.677504 2.150975 42 H 2.712819 3.905878 6.132435 5.934977 7.127294 43 H 2.765226 3.473867 5.222150 5.384244 6.697782 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560940 13.811455 14.033399 13.027231 11.697685 33 H 9.554611 10.907204 11.467415 10.768904 9.397708 34 H 9.037723 10.320435 10.698351 9.861105 8.512332 35 H 11.270643 12.297879 12.211730 11.069602 9.922729 36 H 6.274858 7.346705 7.334845 6.233897 4.933030 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338653 9.488075 9.596265 8.567975 7.280288 43 H 7.717197 8.966734 9.322592 8.502583 7.175791 31 32 33 34 35 31 C 0.000000 32 H 15.394307 0.000000 33 H 12.888262 4.169710 0.000000 34 H 12.087719 5.279952 3.880089 0.000000 35 H 13.420591 6.260875 7.392809 4.274395 0.000000 36 H 8.653968 6.855792 5.464897 4.526470 5.862969 37 H 6.618837 10.758327 7.262222 7.075689 10.179830 38 H 4.588075 12.561591 9.286312 8.955216 11.550111 39 H 2.678282 14.695433 11.625185 11.135787 13.265607 40 H 2.681387 13.367453 11.395343 10.372397 11.185850 41 H 4.605842 10.951786 8.968530 7.956042 9.060825 42 H 10.920438 4.594641 3.848515 4.533211 6.157561 43 H 10.698621 5.142810 2.789337 4.530243 7.271511 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633229 2.222180 0.000000 39 H 8.349040 4.673286 2.454424 0.000000 40 H 6.552872 6.340788 4.963503 4.307965 0.000000 41 H 4.120343 4.806896 4.304907 4.963067 2.480752 42 H 2.699986 7.107922 8.515261 10.422592 8.900260 43 H 3.316409 6.056002 7.685220 9.791489 9.029251 41 42 43 41 H 0.000000 42 H 6.537763 0.000000 43 H 6.659563 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101348 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1879346284 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000045 0.000025 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2610 1225. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 -0.000000073 -0.000000128 2 9 -0.000000551 0.000000259 0.000000265 3 9 -0.000000218 0.000000144 0.000000116 4 8 -0.000000226 0.000000089 -0.000000210 5 1 -0.000000016 0.000000129 -0.000000065 6 7 -0.000000849 0.000000358 -0.000000419 7 7 -0.000000219 0.000000340 -0.000000188 8 7 -0.000000623 0.000000221 -0.000000367 9 7 0.000000181 -0.000000161 0.000000053 10 7 0.000000892 -0.000000565 0.000000355 11 6 -0.000000488 0.000000405 -0.000000321 12 6 0.000000086 0.000000256 -0.000000332 13 6 -0.000000373 0.000000203 -0.000000360 14 6 -0.000000046 0.000000135 0.000000008 15 6 -0.000000319 0.000000265 0.000000078 16 6 -0.000000377 0.000000209 0.000000103 17 6 -0.000000541 0.000000131 0.000000113 18 6 -0.000000539 0.000000251 0.000000284 19 6 -0.000000400 0.000000235 0.000000283 20 6 -0.000000469 0.000000092 0.000000097 21 6 -0.000000087 0.000000042 -0.000000043 22 6 0.000000049 -0.000000018 -0.000000011 23 6 0.000000301 -0.000000099 -0.000000009 24 6 0.000000309 -0.000000219 -0.000000019 25 6 0.000000421 -0.000000292 0.000000095 26 6 0.000000589 -0.000000345 -0.000000023 27 6 0.000000677 -0.000000478 0.000000140 28 6 0.000000669 -0.000000411 0.000000240 29 6 0.000000556 -0.000000306 0.000000187 30 6 0.000000443 -0.000000310 0.000000149 31 6 0.000000778 -0.000000516 0.000000279 32 1 -0.000000688 0.000000466 -0.000000319 33 1 -0.000000278 0.000000278 -0.000000397 34 1 -0.000000363 0.000000207 0.000000051 35 1 -0.000000620 0.000000223 0.000000406 36 1 -0.000000046 0.000000030 0.000000015 37 1 0.000000405 -0.000000157 -0.000000141 38 1 0.000000571 -0.000000280 -0.000000016 39 1 0.000000785 -0.000000448 0.000000082 40 1 0.000000535 -0.000000382 0.000000316 41 1 0.000000326 -0.000000238 0.000000203 42 1 -0.000000213 0.000000154 -0.000000235 43 1 -0.000000166 0.000000174 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000892 RMS 0.000000340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000041 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 28 DE= -3.37D-11 DEPred=-1.91D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00365 0.00406 0.00529 0.00905 Eigenvalues --- 0.01229 0.01471 0.01478 0.01628 0.01737 Eigenvalues --- 0.01758 0.01783 0.01950 0.01983 0.02013 Eigenvalues --- 0.02019 0.02067 0.02083 0.02089 0.02127 Eigenvalues --- 0.02132 0.02145 0.02160 0.02168 0.02204 Eigenvalues --- 0.02251 0.02302 0.02307 0.02419 0.02444 Eigenvalues --- 0.02507 0.03684 0.04075 0.04601 0.04914 Eigenvalues --- 0.05545 0.06351 0.06401 0.07085 0.07619 Eigenvalues --- 0.07900 0.08018 0.09483 0.12831 0.13079 Eigenvalues --- 0.15403 0.15641 0.15767 0.15977 0.15992 Eigenvalues --- 0.16001 0.16003 0.16009 0.16025 0.16138 Eigenvalues --- 0.16347 0.17217 0.19045 0.19745 0.22038 Eigenvalues --- 0.22644 0.22824 0.23063 0.23656 0.23784 Eigenvalues --- 0.24006 0.24133 0.24402 0.24745 0.24916 Eigenvalues --- 0.25053 0.25084 0.25260 0.25695 0.25795 Eigenvalues --- 0.26453 0.27813 0.31302 0.32852 0.33673 Eigenvalues --- 0.34370 0.34659 0.35012 0.35076 0.35305 Eigenvalues --- 0.35383 0.35397 0.35492 0.35561 0.35691 Eigenvalues --- 0.35923 0.35966 0.36458 0.36672 0.38768 Eigenvalues --- 0.39077 0.40023 0.40539 0.41280 0.41926 Eigenvalues --- 0.42688 0.43119 0.44132 0.44345 0.44962 Eigenvalues --- 0.45372 0.45828 0.46025 0.46111 0.48393 Eigenvalues --- 0.48539 0.49554 0.50595 0.50884 0.51068 Eigenvalues --- 0.52254 0.53132 0.53984 0.54884 0.56992 Eigenvalues --- 0.58719 0.64854 1.25832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.86597011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.06599873D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 -0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 -0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 -0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87489 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03707 -0.00000 0.00000 -0.00000 -0.00000 2.03707 A45 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 -0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 -0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 D4 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00001 0.00001 -0.00451 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13497 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 0.00000 0.00000 -3.11970 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13449 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00001 -0.00001 0.00501 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11886 -0.00000 0.00000 -0.00001 -0.00001 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79790 0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 -0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 -0.00000 0.00000 -0.00001 -0.00001 1.12486 D31 -0.97853 -0.00000 0.00000 -0.00001 -0.00001 -0.97854 D32 -3.04392 -0.00000 0.00000 -0.00001 -0.00001 -3.04393 D33 -3.06635 -0.00000 0.00000 -0.00001 -0.00001 -3.06636 D34 1.11343 -0.00000 0.00000 -0.00001 -0.00001 1.11342 D35 -0.95196 0.00000 0.00000 -0.00001 -0.00001 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00001 -0.00001 -0.98295 D37 -3.08634 -0.00000 0.00000 -0.00001 -0.00001 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00001 -0.00001 1.13144 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 0.00000 0.00000 -0.00000 -0.00000 -1.91755 D48 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25803 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05728 0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 0.00000 0.00000 0.00000 0.00000 -3.12473 D73 -3.08065 -0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 -0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08534 -0.00000 0.00000 -0.00004 -0.00004 -3.08538 D80 0.05607 -0.00000 0.00000 -0.00004 -0.00004 0.05603 D81 0.06658 -0.00000 0.00000 -0.00005 -0.00005 0.06653 D82 -3.07520 -0.00000 0.00000 -0.00005 -0.00005 -3.07525 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.207381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176962 5.324440 7.730520 2 9 0 -0.345254 7.440232 1.384819 3 9 0 2.915189 10.183510 4.809107 4 8 0 2.686221 5.923077 5.016025 5 1 0 1.735585 5.738099 4.988322 6 7 0 5.237218 6.058942 1.638493 7 7 0 4.965532 8.136533 2.516585 8 7 0 4.761336 7.181341 3.468197 9 7 0 1.864878 7.709847 8.758799 10 7 0 -0.067459 9.173210 15.990909 11 6 0 5.246100 7.410404 1.445889 12 6 0 4.925260 5.954684 2.919467 13 6 0 4.394420 7.546048 4.821060 14 6 0 2.881240 7.326789 5.120911 15 6 0 1.987797 8.114016 4.088868 16 6 0 1.181341 7.416924 3.179037 17 6 0 0.431723 8.130401 2.250213 18 6 0 0.407718 9.530760 2.237849 19 6 0 1.238065 10.190905 3.119455 20 6 0 2.023797 9.509810 4.007008 21 6 0 2.526956 7.837116 6.468036 22 6 0 2.183647 7.112163 7.598609 23 6 0 1.746379 5.482863 9.371888 24 6 0 1.628281 6.826752 9.749378 25 6 0 1.266299 7.309690 11.096639 26 6 0 1.077130 6.425034 12.171936 27 6 0 0.734156 6.899685 13.431078 28 6 0 0.574092 8.280096 13.638615 29 6 0 0.763117 9.173592 12.570399 30 6 0 1.105604 8.688937 11.315402 31 6 0 0.220107 8.773631 14.936600 32 1 0 5.471127 7.870672 0.493735 33 1 0 4.806410 5.042288 3.484533 34 1 0 1.164856 6.335410 3.135101 35 1 0 -0.299306 10.040419 1.586042 36 1 0 2.527810 8.913275 6.597167 37 1 0 1.593156 4.604662 9.982464 38 1 0 1.200800 5.356285 12.036529 39 1 0 0.590920 6.210118 14.255359 40 1 0 0.640122 10.238930 12.730625 41 1 0 1.252259 9.372727 10.488057 42 1 0 4.647672 8.595023 4.955570 43 1 0 4.965733 6.936660 5.525702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148851 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808127 4.495819 4.602746 0.968861 0.000000 6 N 6.856927 5.756415 5.697076 4.234828 4.856513 7 N 6.547450 5.474503 3.694548 4.042505 4.721708 8 N 5.319254 5.521300 3.770851 2.878385 3.680882 9 N 2.616280 7.702789 4.777261 4.227944 4.256878 10 N 9.385334 14.711161 11.616781 11.772604 11.666529 11 C 7.298455 5.591768 4.943127 4.637995 5.260147 12 C 5.576430 5.686856 5.049168 3.067548 3.808030 13 C 4.279909 5.855209 3.023984 2.364316 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591203 3.634418 2.379413 2.479442 2.552961 16 C 5.107421 2.355898 3.649295 2.805489 2.529655 17 C 6.399456 1.352381 4.114705 4.195802 3.862694 18 C 7.140923 2.380112 3.650323 5.091681 4.869560 19 C 6.769485 3.616913 2.380698 4.889631 4.854655 20 C 5.604045 4.095294 1.375432 3.784386 3.907921 21 C 2.833708 5.852026 2.899713 2.407747 2.687321 22 C 1.792596 6.716708 4.213033 2.887256 2.983691 23 C 1.704285 8.485252 6.654410 4.477793 4.391003 24 C 2.575613 8.616092 6.109847 4.933609 4.885114 25 C 4.012640 9.845486 7.107091 6.396307 6.324687 26 C 4.706073 10.927750 8.468522 7.351748 7.246362 27 C 6.087648 12.106597 9.480443 8.693529 8.580926 28 C 6.797844 12.316903 9.330805 9.185079 9.090566 29 C 6.343451 11.373224 8.117204 8.445872 8.380705 30 C 5.031802 10.113394 6.916662 7.059071 7.009726 31 C 8.225193 13.628953 10.574372 10.612501 10.510917 32 H 8.349004 5.899966 5.523086 5.656849 6.221210 33 H 5.002201 6.057936 5.635902 2.759794 3.489341 34 H 4.812930 2.562139 4.546849 2.454067 2.029024 35 H 8.131849 2.608366 4.554294 6.134384 5.850321 36 H 3.779858 6.131307 2.227267 3.386206 3.646608 37 H 2.435192 9.258369 7.722366 5.253429 5.123126 38 H 4.415385 10.963213 8.858717 7.198278 7.078771 39 H 6.772997 12.963040 10.508176 9.478289 9.349387 40 H 7.177405 11.727361 8.241933 9.073487 9.022239 41 H 4.984749 9.442221 5.972703 6.625668 6.609934 42 H 4.949896 6.246048 2.355046 3.315154 4.079625 43 H 3.903552 6.753302 3.906441 2.546232 3.487002 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049653 6.982932 6.054688 0.000000 10 N 15.615060 14.420926 13.568460 7.627502 0.000000 11 C 1.365146 1.323772 2.092175 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822340 14.357881 13 C 3.612551 2.446517 1.448404 4.683076 12.137609 14 C 4.391503 3.432561 2.507465 3.796571 11.413192 15 C 4.559211 3.367416 2.991260 4.689000 12.124544 16 C 4.546155 3.908552 3.599371 5.629100 12.991848 17 C 5.268579 4.541632 4.596711 6.677761 13.789248 18 C 5.978028 4.774436 5.097796 6.925447 13.765911 19 C 5.937978 4.298593 4.646776 6.192798 12.977459 20 C 5.276782 3.572262 3.634034 5.083762 12.169657 21 C 5.816520 4.652985 3.797568 2.387915 9.959983 22 C 6.779126 5.883467 4.869247 1.343458 8.930067 23 C 8.504305 8.024966 6.843124 2.312873 7.792312 24 C 8.910690 8.072550 7.028157 1.347992 6.880270 25 C 10.333881 9.380049 8.391953 2.446205 5.404211 26 C 11.331098 10.548683 9.481584 3.731059 4.842222 27 C 12.651066 11.771172 10.749721 4.874946 3.516282 28 C 13.064501 11.958466 11.053401 5.079756 2.596638 29 C 12.215776 10.946002 10.139275 4.229033 3.519907 30 C 10.845721 9.624104 8.787254 2.841009 4.844685 31 C 14.469989 13.310962 12.437138 6.480906 1.163583 32 H 2.155817 2.101959 3.134710 9.018990 16.508633 33 H 2.151057 3.246012 2.139590 6.601997 14.043809 34 H 4.347459 4.251087 3.709612 5.831388 13.222841 35 H 6.819678 5.675316 6.109577 7.846254 14.432810 36 H 6.330604 4.816322 4.216477 2.561322 9.749123 37 H 9.220410 8.921119 7.688452 3.348636 7.728564 38 H 11.176115 10.608125 9.456455 4.089471 5.640437 39 H 13.446049 12.674664 11.605968 5.838179 3.496500 40 H 12.713811 11.289635 10.588948 4.865356 3.502268 41 H 10.255528 8.880368 8.148265 2.476047 5.662406 42 H 4.216902 2.501978 2.055162 4.795001 12.014387 43 H 3.994307 3.239519 2.082060 4.545991 11.826062 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370966 3.302582 1.558108 0.000000 15 C 4.254051 3.828695 2.578863 1.575780 0.000000 16 C 4.418836 4.027711 3.610649 2.582374 1.401463 17 C 4.933920 5.037214 4.759590 3.858346 2.408793 18 C 5.341634 5.801820 5.148384 4.391793 2.816040 19 C 5.157165 5.619695 4.455705 3.861218 2.411498 20 C 4.620614 4.715947 3.184164 2.596453 1.398656 21 C 5.726935 4.678435 2.506925 1.483474 2.455160 22 C 6.879210 5.545320 3.576388 2.582961 3.655181 23 C 8.876087 7.208441 5.654987 4.770616 5.906907 24 C 9.076188 7.634019 5.697125 4.821063 5.816156 25 C 10.439633 9.060363 7.015975 6.190125 7.090582 26 C 11.549864 10.031825 8.142264 7.333821 8.307706 27 C 12.816522 11.355719 9.378046 8.593676 9.503848 28 C 13.086122 11.800014 9.637583 8.875979 9.655248 29 C 12.122735 10.992056 8.711344 7.961909 8.634751 30 C 10.778944 9.620688 7.368784 6.586353 7.302848 31 C 14.460923 13.209709 11.011630 10.272426 11.010591 32 H 1.081240 3.138974 4.471065 5.330486 5.011765 33 H 3.155530 1.079764 2.867901 3.406312 4.212519 34 H 4.545943 3.785775 3.839035 2.805753 2.179528 35 H 6.139068 6.765157 6.222403 5.474939 3.899488 36 H 6.015263 5.294006 2.916865 2.195719 2.687377 37 H 9.699964 7.925364 6.568022 5.718726 6.870646 38 H 11.521524 9.866636 8.188850 7.384615 8.449246 39 H 13.681883 12.138954 10.259499 9.483178 10.437128 40 H 12.512429 11.531522 9.160109 8.450498 9.000637 41 H 10.077812 9.080612 6.732369 5.970402 6.563155 42 H 3.752239 3.345767 1.087464 2.180834 2.838570 43 H 4.116785 2.785386 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542038 5.719387 6.143393 5.516847 4.321326 23 C 6.512393 7.710774 8.310956 7.843275 6.713806 24 C 6.611916 7.705110 8.076168 7.444842 6.350594 25 C 7.918784 8.923527 9.173248 8.481608 7.461716 26 C 9.048036 10.087885 10.429752 9.805871 8.779412 27 C 10.274817 11.252461 11.502934 10.835850 9.863520 28 C 10.512687 11.390275 11.470366 10.711899 9.817418 29 C 9.563393 10.378069 10.344828 9.517397 8.662218 30 C 8.235544 9.107344 9.143176 8.333487 7.411446 31 C 11.874549 12.704445 12.722685 11.945285 11.101857 32 H 5.081239 5.343058 5.606777 5.495152 5.187865 33 H 4.344347 5.495260 6.406957 6.274920 5.289109 34 H 1.082532 2.131316 3.404201 3.856222 3.402179 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886689 3.923042 2.705329 37 H 7.373264 8.577148 9.254769 8.856246 7.742868 38 H 9.094052 10.200940 10.680325 10.143429 9.077571 39 H 11.157504 12.158798 12.469193 11.843725 10.861391 40 H 9.974441 10.692444 10.519214 9.629873 8.862712 41 H 7.566504 8.371304 8.294827 7.413901 6.528251 42 H 4.069329 5.030811 5.122384 4.188505 2.936210 43 H 4.478740 5.719362 6.189898 5.502331 4.193152 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400888 0.000000 25 C 4.826116 3.621706 2.557839 1.476270 0.000000 26 C 6.052309 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234857 4.283653 2.807575 29 C 6.491235 5.566515 4.981844 3.770189 2.428846 30 C 5.122772 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660446 7.865246 9.919525 10.075920 11.420020 33 H 4.680627 5.299896 6.649725 7.247972 8.695841 34 H 3.901140 4.643725 6.321591 6.648672 8.021571 35 H 6.056085 7.133772 9.250705 8.982388 10.017957 36 H 1.083879 2.089339 4.480786 3.885764 4.940460 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238696 4.872805 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664785 3.412141 40 H 6.967703 6.204573 5.926644 4.637591 3.412105 41 H 4.488154 3.785042 4.076891 2.677504 2.150975 42 H 2.712824 3.905887 6.132447 5.934990 7.127307 43 H 2.765221 3.473867 5.222155 5.384246 6.697783 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431514 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560950 13.811465 14.033405 13.027232 11.697685 33 H 9.554606 10.907197 11.467401 10.768884 9.397687 34 H 9.037706 10.320420 10.698346 9.861112 8.512339 35 H 11.270614 12.297851 12.211718 11.069608 9.922737 36 H 6.274861 7.346706 7.334843 6.233892 4.933026 37 H 2.893757 4.230598 5.283441 5.316155 4.323856 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338679 9.488100 9.596276 8.567972 7.280284 43 H 7.717216 8.966749 9.322590 8.502564 7.175771 31 32 33 34 35 31 C 0.000000 32 H 15.394314 0.000000 33 H 12.888248 4.169710 0.000000 34 H 12.087715 5.279944 3.880101 0.000000 35 H 13.420579 6.260898 7.392830 4.274395 0.000000 36 H 8.653967 6.855802 5.464892 4.526470 5.862969 37 H 6.618840 10.758320 7.262205 7.075684 10.179821 38 H 4.588075 12.561605 9.286315 8.955188 11.550069 39 H 2.678282 14.695447 11.625183 11.135764 13.265568 40 H 2.681387 13.367451 11.395318 10.372411 11.185869 41 H 4.605842 10.951781 8.968503 7.956061 9.060852 42 H 10.920449 4.594642 3.848516 4.533207 6.157555 43 H 10.698618 5.142810 2.789337 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633234 2.222176 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552865 6.340792 4.963502 4.307965 0.000000 41 H 4.120335 4.806900 4.304907 4.963067 2.480752 42 H 2.699989 7.107933 8.515300 10.422624 8.900246 43 H 3.316401 6.056006 7.685257 9.791515 9.029220 41 42 43 41 H 0.000000 42 H 6.537743 0.000000 43 H 6.659526 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101340 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876799244 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000033 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1798 1297. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-15 for 1723 221. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000163 -0.000000126 -0.000000131 2 9 -0.000000516 0.000000290 0.000000293 3 9 -0.000000139 0.000000230 0.000000214 4 8 -0.000000317 0.000000068 -0.000000122 5 1 -0.000000023 0.000000109 -0.000000029 6 7 -0.000000160 0.000000397 -0.000000246 7 7 -0.000000671 0.000000314 -0.000000376 8 7 -0.000000124 0.000000328 -0.000000073 9 7 0.000000199 -0.000000157 0.000000034 10 7 0.000000887 -0.000000562 0.000000356 11 6 -0.000000622 0.000000426 -0.000000403 12 6 -0.000000777 0.000000212 -0.000000642 13 6 -0.000000124 0.000000071 -0.000000173 14 6 -0.000000093 0.000000181 -0.000000169 15 6 -0.000000270 0.000000097 0.000000110 16 6 -0.000000403 0.000000261 0.000000042 17 6 -0.000000538 0.000000134 0.000000133 18 6 -0.000000533 0.000000254 0.000000307 19 6 -0.000000389 0.000000178 0.000000279 20 6 -0.000000572 0.000000086 -0.000000090 21 6 -0.000000075 0.000000022 -0.000000047 22 6 0.000000061 0.000000067 -0.000000029 23 6 0.000000277 -0.000000115 -0.000000054 24 6 0.000000332 -0.000000170 -0.000000007 25 6 0.000000419 -0.000000295 0.000000123 26 6 0.000000603 -0.000000329 -0.000000029 27 6 0.000000684 -0.000000438 0.000000152 28 6 0.000000672 -0.000000420 0.000000228 29 6 0.000000542 -0.000000316 0.000000198 30 6 0.000000412 -0.000000310 0.000000162 31 6 0.000000793 -0.000000535 0.000000239 32 1 -0.000000654 0.000000457 -0.000000309 33 1 -0.000000304 0.000000314 -0.000000408 34 1 -0.000000353 0.000000206 0.000000067 35 1 -0.000000613 0.000000219 0.000000411 36 1 -0.000000058 0.000000044 0.000000013 37 1 0.000000389 -0.000000187 -0.000000125 38 1 0.000000590 -0.000000298 -0.000000013 39 1 0.000000795 -0.000000446 0.000000078 40 1 0.000000526 -0.000000386 0.000000313 41 1 0.000000319 -0.000000230 0.000000197 42 1 -0.000000222 0.000000178 -0.000000182 43 1 -0.000000110 0.000000179 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000887 RMS 0.000000342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000040 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 29 DE= -4.32D-11 DEPred=-8.21D-12 R= 5.26D+00 Trust test= 5.26D+00 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00364 0.00394 0.00541 0.00895 Eigenvalues --- 0.01234 0.01471 0.01479 0.01625 0.01736 Eigenvalues --- 0.01758 0.01783 0.01950 0.01978 0.02013 Eigenvalues --- 0.02019 0.02061 0.02083 0.02089 0.02127 Eigenvalues --- 0.02132 0.02145 0.02160 0.02168 0.02204 Eigenvalues --- 0.02250 0.02299 0.02312 0.02420 0.02444 Eigenvalues --- 0.02513 0.03675 0.04230 0.04596 0.04935 Eigenvalues --- 0.05538 0.06323 0.06375 0.07069 0.07631 Eigenvalues --- 0.07923 0.08018 0.09478 0.12823 0.13130 Eigenvalues --- 0.15401 0.15645 0.15741 0.15974 0.15992 Eigenvalues --- 0.16001 0.16003 0.16008 0.16027 0.16147 Eigenvalues --- 0.16330 0.17191 0.19003 0.19740 0.22035 Eigenvalues --- 0.22655 0.22784 0.23049 0.23637 0.23773 Eigenvalues --- 0.24011 0.24141 0.24412 0.24735 0.24916 Eigenvalues --- 0.25053 0.25080 0.25269 0.25708 0.25798 Eigenvalues --- 0.26417 0.27795 0.31264 0.32821 0.33674 Eigenvalues --- 0.34363 0.34656 0.35013 0.35066 0.35305 Eigenvalues --- 0.35382 0.35398 0.35486 0.35559 0.35671 Eigenvalues --- 0.35921 0.35969 0.36381 0.36656 0.38770 Eigenvalues --- 0.39068 0.40092 0.40485 0.41291 0.41925 Eigenvalues --- 0.42671 0.43073 0.44138 0.44339 0.44954 Eigenvalues --- 0.45407 0.45826 0.46028 0.46109 0.48408 Eigenvalues --- 0.48596 0.49600 0.50611 0.50877 0.51161 Eigenvalues --- 0.52269 0.53140 0.53990 0.54890 0.56388 Eigenvalues --- 0.58699 0.64725 1.25789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.71188712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.38003955D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 -0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 -0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 -0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 -0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03707 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 -0.00000 -0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 -0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13497 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11970 -0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00501 0.00000 0.00000 0.00001 0.00001 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11886 D19 -0.02073 -0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 -0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12486 0.00000 0.00000 0.00001 0.00001 1.12487 D31 -0.97854 0.00000 0.00000 0.00001 0.00001 -0.97854 D32 -3.04393 0.00000 0.00000 0.00001 0.00001 -3.04393 D33 -3.06636 0.00000 0.00000 0.00001 0.00001 -3.06635 D34 1.11342 -0.00000 0.00000 0.00001 0.00001 1.11342 D35 -0.95197 0.00000 0.00000 0.00001 0.00001 -0.95197 D36 -0.98295 0.00000 0.00000 0.00001 0.00001 -0.98294 D37 -3.08635 -0.00000 0.00000 0.00001 0.00001 -3.08635 D38 1.13144 0.00000 0.00000 0.00001 0.00001 1.13145 D39 -0.04791 -0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 -0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25803 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12473 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08538 0.00000 0.00000 0.00004 0.00004 -3.08534 D80 0.05603 0.00000 0.00000 0.00004 0.00004 0.05607 D81 0.06653 0.00000 0.00000 0.00004 0.00004 0.06658 D82 -3.07525 0.00000 0.00000 0.00004 0.00004 -3.07520 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.721332D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176948 5.324437 7.730520 2 9 0 -0.345251 7.440249 1.384815 3 9 0 2.915206 10.183504 4.809109 4 8 0 2.686209 5.923072 5.016025 5 1 0 1.735573 5.738100 4.988323 6 7 0 5.237212 6.058945 1.638486 7 7 0 4.965534 8.136531 2.516592 8 7 0 4.761333 7.181333 3.468198 9 7 0 1.864877 7.709847 8.758799 10 7 0 -0.067458 9.173212 15.990911 11 6 0 5.246101 7.410408 1.445891 12 6 0 4.925249 5.954679 2.919458 13 6 0 4.394420 7.546032 4.821063 14 6 0 2.881238 7.326784 5.120912 15 6 0 1.987801 8.114016 4.088867 16 6 0 1.181342 7.416930 3.179035 17 6 0 0.431730 8.130412 2.250210 18 6 0 0.407734 9.530772 2.237847 19 6 0 1.238085 10.190910 3.119453 20 6 0 2.023811 9.509810 4.007008 21 6 0 2.526955 7.837112 6.468036 22 6 0 2.183642 7.112161 7.598609 23 6 0 1.746368 5.482862 9.371888 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309691 11.096640 26 6 0 1.077173 6.425038 12.171948 27 6 0 0.734199 6.899690 13.431090 28 6 0 0.574092 8.280097 13.638616 29 6 0 0.763075 9.173590 12.570390 30 6 0 1.105561 8.688935 11.315392 31 6 0 0.220108 8.773633 14.936601 32 1 0 5.471133 7.870682 0.493741 33 1 0 4.806393 5.042280 3.484517 34 1 0 1.164849 6.335416 3.135100 35 1 0 -0.299285 10.040436 1.586039 36 1 0 2.527815 8.913271 6.597167 37 1 0 1.593137 4.604663 9.982463 38 1 0 1.200879 5.356292 12.036549 39 1 0 0.590998 6.210125 14.255379 40 1 0 0.640047 10.238926 12.730608 41 1 0 1.252184 9.372722 10.488040 42 1 0 4.647680 8.595005 4.955580 43 1 0 4.965728 6.936635 5.525701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148854 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271596 0.000000 5 H 2.808126 4.495821 4.602746 0.968861 0.000000 6 N 6.856937 5.756409 5.697065 4.234837 4.856524 7 N 6.547451 5.474501 3.694533 4.042510 4.721713 8 N 5.319257 5.521297 3.770843 2.878390 3.680887 9 N 2.616281 7.702792 4.777262 4.227944 4.256876 10 N 9.385333 14.711165 11.616784 11.772604 11.666527 11 C 7.298461 5.591765 4.943113 4.638003 5.260156 12 C 5.576439 5.686846 5.049160 3.067554 3.808037 13 C 4.279907 5.855209 3.023983 2.364317 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107423 2.355898 3.649295 2.805489 2.529657 17 C 6.399459 1.352381 4.114705 4.195803 3.862697 18 C 7.140926 2.380112 3.650323 5.091681 4.869562 19 C 6.769487 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852026 2.899713 2.407747 2.687320 22 C 1.792596 6.716709 4.213033 2.887256 2.983690 23 C 1.704285 8.485256 6.654410 4.477793 4.391003 24 C 2.575613 8.616096 6.109847 4.933609 4.885113 25 C 4.012640 9.845491 7.107092 6.396307 6.324686 26 C 4.706072 10.927771 8.468520 7.351748 7.246368 27 C 6.087647 12.106617 9.480443 8.693529 8.580930 28 C 6.797843 12.316906 9.330808 9.185079 9.090564 29 C 6.343450 11.373212 8.117209 8.445871 8.380697 30 C 5.031801 10.113379 6.916667 7.059070 7.009718 31 C 8.225192 13.628957 10.574375 10.612501 10.510915 32 H 8.349010 5.899966 5.523070 5.656857 6.221220 33 H 5.002212 6.057924 5.635896 2.759799 3.489346 34 H 4.812931 2.562139 4.546849 2.454066 2.029026 35 H 8.131852 2.608366 4.554294 6.134384 5.850323 36 H 3.779858 6.131306 2.227266 3.386206 3.646607 37 H 2.435192 9.258372 7.722366 5.253429 5.123125 38 H 4.415384 10.963249 8.858712 7.198278 7.078783 39 H 6.772996 12.963070 10.508174 9.478290 9.349395 40 H 7.177405 11.727337 8.241940 9.073487 9.022227 41 H 4.984749 9.442191 5.972711 6.625667 6.609919 42 H 4.949890 6.246053 2.355048 3.315154 4.079625 43 H 3.903549 6.753300 3.906444 2.546229 3.486999 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982928 6.054688 0.000000 10 N 15.615065 14.420921 13.568461 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062317 15.585216 12 C 1.322529 2.219099 1.353759 6.822345 14.357888 13 C 3.612551 2.446517 1.448404 4.683075 12.137609 14 C 4.391505 3.432559 2.507464 3.796571 11.413193 15 C 4.559206 3.367410 2.991255 4.689001 12.124546 16 C 4.546152 3.908550 3.599369 5.629102 12.991850 17 C 5.268572 4.541627 4.596706 6.677763 13.789252 18 C 5.978016 4.774426 5.097788 6.925450 13.765915 19 C 5.937964 4.298580 4.646768 6.192800 12.977464 20 C 5.276771 3.572250 3.634026 5.083764 12.169660 21 C 5.816522 4.652981 3.797568 2.387915 9.959984 22 C 6.779131 5.883464 4.869248 1.343458 8.930067 23 C 8.504315 8.024965 6.843126 2.312873 7.792311 24 C 8.910697 8.072546 7.028157 1.347992 6.880270 25 C 10.333886 9.380044 8.391953 2.446206 5.404211 26 C 11.331097 10.548671 9.481576 3.731058 4.842222 27 C 12.651067 11.771161 10.749714 4.874945 3.516282 28 C 13.064506 11.958461 11.053401 5.079756 2.596638 29 C 12.215786 10.946004 10.139283 4.229035 3.519907 30 C 10.845732 9.624106 8.787263 2.841011 4.844685 31 C 14.469994 13.310957 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018987 16.508629 33 H 2.151057 3.246012 2.139590 6.602006 14.043820 34 H 4.347462 4.251091 3.709612 5.831389 13.222842 35 H 6.819664 5.675307 6.109570 7.846256 14.432815 36 H 6.330602 4.816315 4.216475 2.561323 9.749125 37 H 9.220422 8.921120 7.688456 3.348636 7.728561 38 H 11.176109 10.608106 9.456439 4.089468 5.640437 39 H 13.446046 12.674649 11.605956 5.838178 3.496500 40 H 12.713824 11.289642 10.588962 4.865358 3.502268 41 H 10.255543 8.880378 8.148282 2.476050 5.662406 42 H 4.216902 2.501978 2.055162 4.794994 12.014381 43 H 3.994306 3.239520 2.082060 4.545993 11.826066 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370966 3.302583 1.558108 0.000000 15 C 4.254046 3.828689 2.578862 1.575779 0.000000 16 C 4.418834 4.027704 3.610650 2.582374 1.401463 17 C 4.933914 5.037204 4.759590 3.858346 2.408793 18 C 5.341622 5.801808 5.148384 4.391793 2.816040 19 C 5.157149 5.619682 4.455704 3.861218 2.411498 20 C 4.620602 4.715937 3.184163 2.596453 1.398656 21 C 5.726934 4.678437 2.506925 1.483474 2.455159 22 C 6.879211 5.545325 3.576387 2.582961 3.655182 23 C 8.876091 7.208450 5.654985 4.770616 5.906908 24 C 9.076189 7.634026 5.697122 4.821063 5.816158 25 C 10.439633 9.060369 7.015972 6.190125 7.090584 26 C 11.549857 10.031824 8.142252 7.333819 8.307712 27 C 12.816516 11.355719 9.378035 8.593675 9.503854 28 C 13.086121 11.800020 9.637582 8.875979 9.655250 29 C 12.122739 10.992068 8.711353 7.961911 8.634748 30 C 10.778949 9.620701 7.368794 6.586355 7.302845 31 C 14.460921 13.209715 11.011630 10.272426 11.010593 32 H 1.081240 3.138974 4.471065 5.330487 5.011761 33 H 3.155530 1.079764 2.867900 3.406313 4.212513 34 H 4.545949 3.785772 3.839035 2.805753 2.179528 35 H 6.139055 6.765144 6.222403 5.474939 3.899488 36 H 6.015257 5.294006 2.916865 2.195719 2.687376 37 H 9.699970 7.925374 6.568021 5.718726 6.870647 38 H 11.521512 9.866627 8.188827 7.384611 8.449256 39 H 13.681873 12.138949 10.259483 9.483176 10.437137 40 H 12.512437 11.531539 9.160125 8.450502 9.000631 41 H 10.077822 9.080631 6.732390 5.970406 6.563146 42 H 3.752238 3.345767 1.087464 2.180834 2.838573 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542040 5.719388 6.143395 5.516848 4.321327 23 C 6.512395 7.710777 8.310959 7.843278 6.713808 24 C 6.611919 7.705114 8.076172 7.444845 6.350596 25 C 7.918787 8.923531 9.173252 8.481611 7.461718 26 C 9.048048 10.087902 10.429769 9.805883 8.779418 27 C 10.274829 11.252477 11.502950 10.835861 9.863527 28 C 10.512689 11.390279 11.470370 10.711904 9.817421 29 C 9.563385 10.378059 10.344819 9.517393 8.662217 30 C 8.235535 9.107333 9.143166 8.333481 7.411444 31 C 11.874551 12.704449 12.722689 11.945289 11.101861 32 H 5.081240 5.343054 5.606764 5.495135 5.187852 33 H 4.344338 5.495248 6.406945 6.274909 5.289101 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886688 3.923041 2.705328 37 H 7.373266 8.577150 9.254772 8.856248 7.742869 38 H 9.094073 10.200968 10.680352 10.143446 9.077580 39 H 11.157521 12.158822 12.469216 11.843742 10.861399 40 H 9.974427 10.692425 10.519196 9.629862 8.862709 41 H 7.566485 8.371279 8.294803 7.413886 6.528245 42 H 4.069332 5.030816 5.122389 4.188509 2.936213 43 H 4.478739 5.719360 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642641 5.716692 4.240630 32 H 6.660444 7.865246 9.919528 10.075919 11.420018 33 H 4.680631 5.299904 6.649737 7.247982 8.695852 34 H 3.901139 4.643726 6.321593 6.648673 8.021573 35 H 6.056085 7.133773 9.250709 8.982392 10.017962 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238692 4.872803 2.722865 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926642 4.637591 3.412105 41 H 4.488159 3.785044 4.076889 2.677504 2.150975 42 H 2.712821 3.905881 6.132439 5.934982 7.127299 43 H 2.765225 3.473868 5.222153 5.384245 6.697784 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560943 13.811458 14.033401 13.027234 11.697687 33 H 9.554609 10.907202 11.467412 10.768901 9.397705 34 H 9.037718 10.320430 10.698347 9.861103 8.512329 35 H 11.270634 12.297870 12.211723 11.069598 9.922725 36 H 6.274859 7.346705 7.334845 6.233897 4.933030 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338659 9.488082 9.596270 8.567977 7.280291 43 H 7.717201 8.966737 9.322593 8.502582 7.175790 31 32 33 34 35 31 C 0.000000 32 H 15.394310 0.000000 33 H 12.888259 4.169710 0.000000 34 H 12.087716 5.279952 3.880094 0.000000 35 H 13.420584 6.260884 7.392816 4.274395 0.000000 36 H 8.653969 6.855794 5.464895 4.526469 5.862968 37 H 6.618837 10.758326 7.262219 7.075685 10.179825 38 H 4.588075 12.561593 9.286311 8.955209 11.550102 39 H 2.678282 14.695436 11.625183 11.135781 13.265597 40 H 2.681387 13.367456 11.395339 10.372395 11.185846 41 H 4.605842 10.951788 8.968526 7.956041 9.060824 42 H 10.920443 4.594641 3.848515 4.533210 6.157559 43 H 10.698622 5.142810 2.789337 4.530245 7.271511 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633230 2.222179 0.000000 39 H 8.349041 4.673286 2.454423 0.000000 40 H 6.552872 6.340788 4.963503 4.307965 0.000000 41 H 4.120343 4.806896 4.304907 4.963067 2.480752 42 H 2.699987 7.107926 8.515269 10.422599 8.900261 43 H 3.316406 6.056005 7.685226 9.791494 9.029248 41 42 43 41 H 0.000000 42 H 6.537763 0.000000 43 H 6.659560 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101345 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878286123 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000030 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1967. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2926 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1967. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2850 1271. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000150 -0.000000006 -0.000000146 2 9 -0.000000580 0.000000232 0.000000229 3 9 -0.000000249 0.000000155 0.000000101 4 8 -0.000000202 0.000000141 -0.000000172 5 1 -0.000000074 0.000000107 -0.000000070 6 7 -0.000000686 0.000000324 -0.000000444 7 7 -0.000000338 0.000000302 -0.000000200 8 7 -0.000000485 0.000000244 -0.000000381 9 7 0.000000216 -0.000000132 -0.000000094 10 7 0.000000881 -0.000000562 0.000000364 11 6 -0.000000525 0.000000442 -0.000000296 12 6 -0.000000130 0.000000304 -0.000000292 13 6 -0.000000304 0.000000190 -0.000000243 14 6 -0.000000145 0.000000146 0.000000054 15 6 -0.000000329 0.000000175 0.000000033 16 6 -0.000000341 0.000000224 0.000000138 17 6 -0.000000489 0.000000174 0.000000205 18 6 -0.000000581 0.000000130 0.000000230 19 6 -0.000000429 0.000000435 0.000000264 20 6 -0.000000363 -0.000000017 0.000000165 21 6 -0.000000085 0.000000017 0.000000008 22 6 0.000000091 0.000000022 -0.000000084 23 6 0.000000325 -0.000000201 -0.000000092 24 6 0.000000296 -0.000000150 0.000000022 25 6 0.000000427 -0.000000248 0.000000101 26 6 0.000000542 -0.000000347 0.000000133 27 6 0.000000646 -0.000000216 0.000000168 28 6 0.000000651 -0.000000392 0.000000290 29 6 0.000000521 -0.000000474 0.000000397 30 6 0.000000420 -0.000000211 0.000000228 31 6 0.000000889 -0.000000645 -0.000000076 32 1 -0.000000676 0.000000456 -0.000000338 33 1 -0.000000277 0.000000277 -0.000000422 34 1 -0.000000360 0.000000213 0.000000029 35 1 -0.000000627 0.000000253 0.000000389 36 1 -0.000000053 -0.000000041 0.000000026 37 1 0.000000394 -0.000000212 -0.000000092 38 1 0.000000565 -0.000000330 -0.000000045 39 1 0.000000781 -0.000000446 0.000000025 40 1 0.000000562 -0.000000423 0.000000284 41 1 0.000000345 -0.000000237 0.000000188 42 1 -0.000000223 0.000000149 -0.000000225 43 1 -0.000000151 0.000000179 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000889 RMS 0.000000339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000048 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 30 DE= 4.50D-11 DEPred=-6.72D-12 R=-6.70D+00 Trust test=-6.70D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00382 0.00424 0.00513 0.00900 Eigenvalues --- 0.01234 0.01472 0.01479 0.01627 0.01737 Eigenvalues --- 0.01758 0.01790 0.01952 0.01993 0.02014 Eigenvalues --- 0.02019 0.02078 0.02084 0.02091 0.02127 Eigenvalues --- 0.02130 0.02140 0.02160 0.02170 0.02205 Eigenvalues --- 0.02248 0.02303 0.02322 0.02420 0.02445 Eigenvalues --- 0.02516 0.03697 0.04217 0.04606 0.04931 Eigenvalues --- 0.05535 0.06377 0.06414 0.07119 0.07648 Eigenvalues --- 0.07929 0.08018 0.09490 0.12821 0.13185 Eigenvalues --- 0.15461 0.15621 0.15769 0.15975 0.15991 Eigenvalues --- 0.15998 0.16006 0.16008 0.16032 0.16145 Eigenvalues --- 0.16310 0.17203 0.19022 0.19847 0.22045 Eigenvalues --- 0.22695 0.22820 0.23065 0.23637 0.23768 Eigenvalues --- 0.23995 0.24149 0.24406 0.24743 0.24913 Eigenvalues --- 0.25054 0.25087 0.25283 0.25661 0.25792 Eigenvalues --- 0.26422 0.27791 0.31307 0.32869 0.33657 Eigenvalues --- 0.34393 0.34676 0.35012 0.35094 0.35308 Eigenvalues --- 0.35388 0.35401 0.35485 0.35561 0.35696 Eigenvalues --- 0.35916 0.35967 0.36449 0.36719 0.38806 Eigenvalues --- 0.39126 0.40053 0.40734 0.41380 0.41922 Eigenvalues --- 0.42774 0.42992 0.44125 0.44251 0.44929 Eigenvalues --- 0.45483 0.45876 0.46033 0.46119 0.48447 Eigenvalues --- 0.48554 0.49630 0.50608 0.50843 0.51216 Eigenvalues --- 0.52295 0.53177 0.54088 0.54931 0.55852 Eigenvalues --- 0.58734 0.64779 1.25773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.02753420D-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: 0.30942 0.69058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 -0.00000 0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 -0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 -0.00000 -0.00000 0.00000 -0.00000 2.68544 R7 2.57975 0.00000 -0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 -0.00000 -0.00000 0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 0.00000 2.50157 R11 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 -0.00000 -0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 0.00000 -0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 -0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 -0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 -0.00000 0.00000 -0.00000 0.00000 2.97779 R22 2.80336 -0.00000 -0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 -0.00000 0.00000 -0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 -0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 -0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 -0.00000 0.00000 2.58348 R31 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 -0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 -0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 -0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 -0.00000 -0.00000 0.00000 -0.00000 2.62418 R39 2.04916 0.00000 -0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 -0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 -0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 -0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 -0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 -0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 0.00000 1.54990 A2 1.90218 0.00000 -0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 -0.00000 0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 -0.00000 0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 -0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 0.00000 2.10988 A7 2.26196 -0.00000 -0.00000 0.00000 -0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 0.00000 2.01256 A10 2.14959 0.00000 -0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 -0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 -0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 -0.00000 0.00000 -0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97179 0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 0.00000 1.87488 A17 1.90648 -0.00000 -0.00000 0.00000 -0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 0.00000 1.91570 A19 1.88090 -0.00000 -0.00000 0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 -0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 -0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 -0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 -0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 -0.00000 0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 -0.00000 0.00000 2.06372 A30 2.08131 0.00000 -0.00000 0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 0.00000 2.13181 A32 2.06835 -0.00000 -0.00000 0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 -0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 -0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 -0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 -0.00000 -0.00000 0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 -0.00000 -0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 -0.00000 0.00000 0.00000 2.11809 A43 2.23936 -0.00000 -0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 -0.00000 0.00000 0.00000 2.00675 A46 1.95977 0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 0.00000 2.19258 A48 2.12990 -0.00000 -0.00000 0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 -0.00000 0.00000 0.00000 1.94979 A50 2.09959 0.00000 -0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 -0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 0.00000 -0.00000 0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 -0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 0.00000 -0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 -0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 -0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 -0.00000 0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 -0.00000 0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 -0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 -0.00000 0.00000 -0.00000 2.09838 A73 3.14054 -0.00000 -0.00000 0.00000 -0.00000 3.14054 A74 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 D1 -0.00536 0.00000 -0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 -0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 -0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 0.00000 1.26455 D8 0.00270 -0.00000 -0.00000 0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 -0.00000 0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 -0.00000 0.00000 -0.00452 D11 3.13496 0.00000 0.00000 -0.00000 0.00000 3.13496 D12 -0.00303 0.00000 0.00000 -0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 -0.00000 0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 -0.00000 0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 -0.00000 0.00000 -0.00000 -3.13457 D18 3.11886 -0.00000 -0.00000 0.00000 -0.00000 3.11886 D19 -0.02073 0.00000 -0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 -0.00000 -0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 -0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 -0.00000 0.00000 -0.00000 3.13948 D30 1.12487 -0.00000 -0.00001 0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 -0.00001 0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 -0.00001 0.00001 -0.00000 -3.04393 D33 -3.06635 -0.00000 -0.00000 0.00000 -0.00000 -3.06635 D34 1.11342 -0.00000 -0.00000 0.00000 -0.00000 1.11342 D35 -0.95197 -0.00000 -0.00000 0.00000 -0.00000 -0.95197 D36 -0.98294 -0.00000 -0.00000 0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 -0.00000 0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 -0.00000 0.00000 -0.00000 1.13145 D39 -0.04791 0.00000 -0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 -0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 -0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 -0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 -0.00000 0.00000 0.00000 -2.18728 D44 1.01036 -0.00000 -0.00000 0.00000 0.00000 1.01036 D45 0.12320 -0.00000 -0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 -0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 -0.00000 -0.00000 -0.00000 -1.91755 D48 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 -0.00000 -0.00000 -0.00000 2.25803 D50 -0.87746 -0.00000 -0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 -0.00000 0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 -0.00000 0.00000 -0.00000 -0.03006 D53 -0.02052 0.00000 -0.00000 0.00000 0.00000 -0.02052 D54 3.05728 0.00000 -0.00000 0.00000 -0.00000 3.05728 D55 0.05675 0.00000 0.00000 -0.00000 0.00000 0.05675 D56 -3.13049 0.00000 0.00000 -0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 -0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 -0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 -0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 -0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 0.00000 -0.00000 0.00000 -0.00000 3.05859 D70 -0.03629 -0.00000 -0.00000 0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12473 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 -0.00000 0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 -0.00000 -0.00000 0.00000 -0.00000 -3.12687 D78 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00489 D79 -3.08534 -0.00000 -0.00003 -0.00000 -0.00003 -3.08537 D80 0.05607 -0.00000 -0.00003 -0.00000 -0.00003 0.05604 D81 0.06658 -0.00000 -0.00003 -0.00000 -0.00003 0.06655 D82 -3.07520 -0.00000 -0.00003 -0.00000 -0.00003 -3.07523 D83 -3.13928 0.00000 -0.00000 0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 -0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 -0.00000 0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 -0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 -0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 -0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 -0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 -0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 -0.00000 0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.179537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176957 5.324437 7.730521 2 9 0 -0.345255 7.440235 1.384822 3 9 0 2.915198 10.183505 4.809107 4 8 0 2.686219 5.923072 5.016026 5 1 0 1.735583 5.738096 4.988325 6 7 0 5.237215 6.058952 1.638484 7 7 0 4.965530 8.136537 2.516588 8 7 0 4.761335 7.181340 3.468195 9 7 0 1.864880 7.709846 8.758799 10 7 0 -0.067461 9.173214 15.990908 11 6 0 5.246098 7.410415 1.445888 12 6 0 4.925256 5.954686 2.919457 13 6 0 4.394422 7.546039 4.821061 14 6 0 2.881242 7.326784 5.120912 15 6 0 1.987800 8.114013 4.088869 16 6 0 1.181342 7.416923 3.179039 17 6 0 0.431725 8.130402 2.250216 18 6 0 0.407723 9.530761 2.237852 19 6 0 1.238074 10.190903 3.119456 20 6 0 2.023804 9.509807 4.007009 21 6 0 2.526959 7.837112 6.468037 22 6 0 2.183647 7.112161 7.598610 23 6 0 1.746374 5.482862 9.371889 24 6 0 1.628280 6.826752 9.749378 25 6 0 1.266298 7.309691 11.096640 26 6 0 1.077139 6.425036 12.171940 27 6 0 0.734165 6.899688 13.431082 28 6 0 0.574091 8.280098 13.638614 29 6 0 0.763106 9.173593 12.570396 30 6 0 1.105593 8.688937 11.315399 31 6 0 0.220105 8.773635 14.936599 32 1 0 5.471125 7.870688 0.493736 33 1 0 4.806405 5.042287 3.484517 34 1 0 1.164854 6.335409 3.135104 35 1 0 -0.299300 10.040422 1.586045 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593147 4.604662 9.982464 38 1 0 1.200818 5.356288 12.036535 39 1 0 0.590937 6.210122 14.255365 40 1 0 0.640103 10.238931 12.730619 41 1 0 1.252241 9.372726 10.488052 42 1 0 4.647678 8.595013 4.955576 43 1 0 4.965734 6.936645 5.525699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148850 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271596 0.000000 5 H 2.808125 4.495820 4.602746 0.968861 0.000000 6 N 6.856939 5.756410 5.697065 4.234836 4.856523 7 N 6.547453 5.474502 3.694534 4.042509 4.721712 8 N 5.319259 5.521298 3.770843 2.878389 3.680886 9 N 2.616280 7.702787 4.777261 4.227944 4.256876 10 N 9.385334 14.711157 11.616782 11.772604 11.666526 11 C 7.298462 5.591766 4.943113 4.638002 5.260155 12 C 5.576441 5.686848 5.049160 3.067554 3.808036 13 C 4.279909 5.855209 3.023983 2.364317 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591203 3.634418 2.379413 2.479442 2.552962 16 C 5.107420 2.355898 3.649295 2.805489 2.529656 17 C 6.399455 1.352381 4.114705 4.195802 3.862696 18 C 7.140922 2.380112 3.650323 5.091681 4.869561 19 C 6.769484 3.616913 2.380698 4.889631 4.854656 20 C 5.604045 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716706 4.213033 2.887256 2.983690 23 C 1.704285 8.485249 6.654410 4.477793 4.391001 24 C 2.575613 8.616090 6.109847 4.933609 4.885112 25 C 4.012640 9.845484 7.107091 6.396307 6.324685 26 C 4.706072 10.927751 8.468521 7.351748 7.246362 27 C 6.087648 12.106598 9.480443 8.693529 8.580925 28 C 6.797844 12.316899 9.330806 9.185079 9.090563 29 C 6.343450 11.373217 8.117205 8.445872 8.380701 30 C 5.031802 10.113386 6.916664 7.059071 7.009723 31 C 8.225192 13.628949 10.574372 10.612501 10.510914 32 H 8.349011 5.899966 5.523071 5.656856 6.221218 33 H 5.002215 6.057926 5.635896 2.759799 3.489346 34 H 4.812928 2.562139 4.546849 2.454066 2.029025 35 H 8.131847 2.608366 4.554295 6.134383 5.850322 36 H 3.779858 6.131306 2.227266 3.386206 3.646607 37 H 2.435192 9.258365 7.722366 5.253429 5.123123 38 H 4.415384 10.963219 8.858715 7.198278 7.078772 39 H 6.772996 12.963044 10.508175 9.478290 9.349387 40 H 7.177405 11.727350 8.241934 9.073487 9.022234 41 H 4.984749 9.442209 5.972705 6.625668 6.609929 42 H 4.949893 6.246053 2.355047 3.315154 4.079625 43 H 3.903554 6.753300 3.906444 2.546230 3.486999 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049658 6.982929 6.054689 0.000000 10 N 15.615066 14.420922 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585217 12 C 1.322529 2.219099 1.353759 6.822346 14.357889 13 C 3.612551 2.446517 1.448404 4.683076 12.137611 14 C 4.391505 3.432559 2.507464 3.796571 11.413192 15 C 4.559207 3.367410 2.991256 4.688999 12.124543 16 C 4.546153 3.908550 3.599369 5.629099 12.991846 17 C 5.268573 4.541628 4.596707 6.677759 13.789245 18 C 5.978017 4.774427 5.097789 6.925446 13.765907 19 C 5.937965 4.298581 4.646769 6.192797 12.977458 20 C 5.276772 3.572251 3.634027 5.083761 12.169656 21 C 5.816522 4.652981 3.797568 2.387915 9.959983 22 C 6.779132 5.883465 4.869249 1.343458 8.930067 23 C 8.504316 8.024967 6.843129 2.312873 7.792311 24 C 8.910698 8.072548 7.028160 1.347992 6.880270 25 C 10.333888 9.380046 8.391955 2.446205 5.404211 26 C 11.331105 10.548679 9.481585 3.731059 4.842222 27 C 12.651073 11.771169 10.749722 4.874945 3.516282 28 C 13.064507 11.958462 11.053403 5.079756 2.596638 29 C 12.215782 10.945999 10.139278 4.229034 3.519907 30 C 10.845728 9.624101 8.787258 2.841010 4.844684 31 C 14.469995 13.310958 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018988 16.508629 33 H 2.151057 3.246012 2.139590 6.602007 14.043822 34 H 4.347463 4.251090 3.709613 5.831386 13.222838 35 H 6.819667 5.675308 6.109571 7.846251 14.432806 36 H 6.330602 4.816315 4.216474 2.561322 9.749124 37 H 9.220423 8.921122 7.688458 3.348636 7.728563 38 H 11.176122 10.608121 9.456455 4.089470 5.640437 39 H 13.446056 12.674660 11.605968 5.838179 3.496500 40 H 12.713816 11.289633 10.588952 4.865357 3.502268 41 H 10.255534 8.880367 8.148270 2.476048 5.662406 42 H 4.216902 2.501978 2.055162 4.794996 12.014383 43 H 3.994306 3.239520 2.082060 4.545996 11.826069 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370966 3.302583 1.558108 0.000000 15 C 4.254046 3.828690 2.578863 1.575779 0.000000 16 C 4.418834 4.027705 3.610650 2.582374 1.401463 17 C 4.933915 5.037206 4.759590 3.858346 2.408793 18 C 5.341624 5.801810 5.148384 4.391793 2.816040 19 C 5.157151 5.619684 4.455705 3.861218 2.411499 20 C 4.620602 4.715939 3.184164 2.596453 1.398656 21 C 5.726934 4.678437 2.506925 1.483474 2.455159 22 C 6.879212 5.545326 3.576389 2.582961 3.655180 23 C 8.876092 7.208452 5.654988 4.770616 5.906906 24 C 9.076190 7.634028 5.697125 4.821063 5.816155 25 C 10.439634 9.060371 7.015975 6.190125 7.090581 26 C 11.549865 10.031833 8.142262 7.333821 8.307706 27 C 12.816523 11.355726 9.378044 8.593676 9.503847 28 C 13.086122 11.800022 9.637584 8.875979 9.655247 29 C 12.122735 10.992064 8.711348 7.961910 8.634748 30 C 10.778945 9.620696 7.368788 6.586354 7.302846 31 C 14.460922 13.209717 11.011631 10.272426 11.010590 32 H 1.081240 3.138974 4.471065 5.330486 5.011761 33 H 3.155530 1.079764 2.867900 3.406313 4.212514 34 H 4.545948 3.785773 3.839035 2.805753 2.179528 35 H 6.139057 6.765146 6.222403 5.474939 3.899487 36 H 6.015257 5.294006 2.916864 2.195718 2.687376 37 H 9.699971 7.925376 6.568024 5.718726 6.870645 38 H 11.521525 9.866642 8.188845 7.384614 8.449247 39 H 13.681883 12.138961 10.259496 9.483177 10.437129 40 H 12.512428 11.531530 9.160114 8.450499 9.000634 41 H 10.077812 9.080621 6.732376 5.970403 6.563151 42 H 3.752238 3.345767 1.087464 2.180834 2.838573 43 H 4.116785 2.785386 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542037 5.719385 6.143392 5.516846 4.321325 23 C 6.512391 7.710771 8.310954 7.843274 6.713806 24 C 6.611914 7.705108 8.076166 7.444841 6.350593 25 C 7.918782 8.923525 9.173245 8.481606 7.461715 26 C 9.048036 10.087886 10.429753 9.805872 8.779412 27 C 10.274817 11.252461 11.502935 10.835850 9.863520 28 C 10.512685 11.390272 11.470363 10.711898 9.817417 29 C 9.563388 10.378063 10.344822 9.517394 8.662217 30 C 8.235539 9.107338 9.143170 8.333483 7.411444 31 C 11.874546 12.704442 12.722682 11.945283 11.101857 32 H 5.081239 5.343054 5.606765 5.495136 5.187853 33 H 4.344341 5.495251 6.406947 6.274911 5.289102 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373262 8.577145 9.254767 8.856244 7.742867 38 H 9.094055 10.200944 10.680329 10.143431 9.077572 39 H 11.157505 12.158800 12.469195 11.843727 10.861391 40 H 9.974435 10.692436 10.519205 9.629867 8.862710 41 H 7.566496 8.371294 8.294818 7.413894 6.528248 42 H 4.069332 5.030815 5.122389 4.188509 2.936213 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052309 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234857 4.283653 2.807575 29 C 6.491236 5.566515 4.981843 3.770189 2.428846 30 C 5.122773 4.178869 3.803518 2.488645 1.405704 31 C 8.826958 7.775736 6.642641 5.716692 4.240630 32 H 6.660444 7.865246 9.919530 10.075920 11.420019 33 H 4.680631 5.299905 6.649739 7.247985 8.695854 34 H 3.901139 4.643723 6.321588 6.648669 8.021568 35 H 6.056084 7.133770 9.250702 8.982385 10.017954 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238695 4.872805 2.722865 2.752467 2.168749 39 H 8.187658 6.903824 5.070728 4.664785 3.412141 40 H 6.967704 6.204574 5.926643 4.637591 3.412105 41 H 4.488156 3.785043 4.076890 2.677504 2.150975 42 H 2.712821 3.905883 6.132443 5.934985 7.127302 43 H 2.765225 3.473870 5.222159 5.384250 6.697789 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560950 13.811464 14.033402 13.027229 11.697683 33 H 9.554618 10.907209 11.467414 10.768897 9.397700 34 H 9.037706 10.320419 10.698343 9.861106 8.512334 35 H 11.270615 12.297851 12.211715 11.069601 9.922729 36 H 6.274860 7.346706 7.334844 6.233894 4.933027 37 H 2.893757 4.230597 5.283440 5.316154 4.323855 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338672 9.488093 9.596272 8.567971 7.280284 43 H 7.717217 8.966751 9.322596 8.502575 7.175782 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888261 4.169710 0.000000 34 H 12.087712 5.279951 3.880096 0.000000 35 H 13.420574 6.260885 7.392819 4.274395 0.000000 36 H 8.653968 6.855794 5.464895 4.526469 5.862968 37 H 6.618839 10.758327 7.262221 7.075681 10.179818 38 H 4.588075 12.561605 9.286326 8.955191 11.550074 39 H 2.678282 14.695446 11.625195 11.135765 13.265571 40 H 2.681387 13.367447 11.395331 10.372404 11.185858 41 H 4.605842 10.951778 8.968516 7.956053 9.060840 42 H 10.920445 4.594641 3.848515 4.533210 6.157560 43 H 10.698625 5.142811 2.789337 4.530245 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633233 2.222177 0.000000 39 H 8.349042 4.673286 2.454423 0.000000 40 H 6.552867 6.340791 4.963502 4.307965 0.000000 41 H 4.120337 4.806899 4.304907 4.963067 2.480752 42 H 2.699986 7.107930 8.515290 10.422615 8.900248 43 H 3.316405 6.056010 7.685253 9.791514 9.029233 41 42 43 41 H 0.000000 42 H 6.537746 0.000000 43 H 6.659540 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101344 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878984108 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000025 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2943 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3224 1000. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000141 -0.000000057 -0.000000132 2 9 -0.000000572 0.000000246 0.000000237 3 9 -0.000000322 0.000000095 0.000000020 4 8 -0.000000131 0.000000114 -0.000000167 5 1 -0.000000141 0.000000112 -0.000000067 6 7 -0.000000637 0.000000394 -0.000000434 7 7 -0.000000362 0.000000316 -0.000000221 8 7 -0.000000462 0.000000231 -0.000000293 9 7 0.000000185 -0.000000139 0.000000055 10 7 0.000000892 -0.000000573 0.000000335 11 6 -0.000000526 0.000000374 -0.000000342 12 6 -0.000000188 0.000000330 -0.000000359 13 6 -0.000000268 0.000000201 -0.000000276 14 6 -0.000000153 0.000000105 -0.000000031 15 6 -0.000000306 0.000000263 0.000000047 16 6 -0.000000377 0.000000172 0.000000098 17 6 -0.000000526 0.000000170 0.000000177 18 6 -0.000000516 0.000000257 0.000000287 19 6 -0.000000403 0.000000170 0.000000303 20 6 -0.000000340 0.000000198 0.000000164 21 6 -0.000000054 0.000000018 -0.000000033 22 6 0.000000074 -0.000000019 -0.000000019 23 6 0.000000312 -0.000000128 -0.000000056 24 6 0.000000293 -0.000000181 0.000000006 25 6 0.000000443 -0.000000260 0.000000069 26 6 0.000000572 -0.000000328 0.000000017 27 6 0.000000694 -0.000000426 0.000000117 28 6 0.000000674 -0.000000422 0.000000208 29 6 0.000000538 -0.000000349 0.000000214 30 6 0.000000436 -0.000000302 0.000000163 31 6 0.000000785 -0.000000508 0.000000279 32 1 -0.000000673 0.000000455 -0.000000322 33 1 -0.000000288 0.000000255 -0.000000402 34 1 -0.000000361 0.000000187 0.000000027 35 1 -0.000000630 0.000000246 0.000000380 36 1 -0.000000059 0.000000027 0.000000032 37 1 0.000000398 -0.000000187 -0.000000119 38 1 0.000000589 -0.000000315 -0.000000025 39 1 0.000000795 -0.000000461 0.000000090 40 1 0.000000523 -0.000000374 0.000000311 41 1 0.000000313 -0.000000233 0.000000195 42 1 -0.000000229 0.000000170 -0.000000212 43 1 -0.000000131 0.000000155 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000892 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000019 Search for a local minimum. Step number 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 31 DE= -2.27D-11 DEPred=-1.18D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00369 0.00412 0.00515 0.00883 Eigenvalues --- 0.01241 0.01470 0.01478 0.01625 0.01737 Eigenvalues --- 0.01758 0.01790 0.01952 0.01970 0.02013 Eigenvalues --- 0.02019 0.02057 0.02083 0.02089 0.02127 Eigenvalues --- 0.02133 0.02147 0.02160 0.02168 0.02212 Eigenvalues --- 0.02255 0.02301 0.02326 0.02419 0.02444 Eigenvalues --- 0.02522 0.03718 0.04215 0.04601 0.04939 Eigenvalues --- 0.05534 0.06281 0.06377 0.07069 0.07643 Eigenvalues --- 0.07929 0.08018 0.09464 0.12793 0.13117 Eigenvalues --- 0.15391 0.15640 0.15718 0.15973 0.15993 Eigenvalues --- 0.16000 0.16003 0.16009 0.16027 0.16149 Eigenvalues --- 0.16310 0.17278 0.19069 0.19744 0.22024 Eigenvalues --- 0.22553 0.22774 0.23042 0.23626 0.23760 Eigenvalues --- 0.24010 0.24159 0.24403 0.24687 0.24917 Eigenvalues --- 0.25050 0.25088 0.25293 0.25710 0.25800 Eigenvalues --- 0.26376 0.27783 0.31212 0.32768 0.33668 Eigenvalues --- 0.34365 0.34667 0.35012 0.35062 0.35304 Eigenvalues --- 0.35385 0.35398 0.35481 0.35561 0.35659 Eigenvalues --- 0.35925 0.35967 0.36301 0.36633 0.38807 Eigenvalues --- 0.39062 0.40080 0.40487 0.41335 0.41919 Eigenvalues --- 0.42597 0.43087 0.44146 0.44232 0.44956 Eigenvalues --- 0.45430 0.45845 0.46034 0.46111 0.48431 Eigenvalues --- 0.48585 0.49628 0.50619 0.50888 0.51139 Eigenvalues --- 0.52332 0.53156 0.54004 0.54943 0.55650 Eigenvalues --- 0.58679 0.64643 1.25751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.08317420D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80692 0.19308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 -0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 -0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68544 R7 2.57975 -0.00000 -0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 -0.00000 0.00000 2.53877 R14 2.54734 -0.00000 -0.00000 0.00000 -0.00000 2.54734 R15 2.19885 0.00000 -0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 -0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 -0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 -0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 -0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 -0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 -0.00000 -0.00000 0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 -0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 -0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 -0.00000 0.00000 2.04916 R40 2.65520 0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 -0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 -0.00000 0.00000 0.00000 1.54990 A2 1.90218 -0.00000 -0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 -0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 -0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 -0.00000 0.00000 0.00000 1.96579 A9 2.01256 -0.00000 -0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 -0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 0.00000 -0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 -0.00000 -0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 -0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 -0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 -0.00000 -0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 -0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 -0.00000 0.00000 -0.00000 1.93296 A25 1.93722 0.00000 -0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 -0.00000 -0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 0.00000 -0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 0.00000 -0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 0.00000 -0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 -0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 -0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 -0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 0.00000 -0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 -0.00000 -0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 -0.00000 -0.00000 0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 -0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 0.00000 -0.00000 0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 0.00000 1.99945 A53 2.09366 -0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 0.00000 -0.00000 0.00000 -0.00000 2.19003 A55 2.12399 0.00000 -0.00000 0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 0.00000 2.08407 A57 2.07513 0.00000 0.00000 -0.00000 0.00000 2.07513 A58 2.10820 0.00000 -0.00000 0.00000 -0.00000 2.10820 A59 2.10548 -0.00000 -0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 -0.00000 0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 -0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 -0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 -0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 0.00000 -0.00000 0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D1 -0.00536 -0.00000 -0.00000 -0.00000 -0.00000 -0.00536 D2 3.09034 -0.00000 -0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 -0.00000 0.00000 0.00000 -0.00090 D4 3.13373 0.00000 -0.00000 0.00000 -0.00000 3.13373 D5 -2.91543 0.00000 -0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 -0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 -0.00000 0.00000 0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 -0.00000 0.00000 0.00000 -0.00451 D11 3.13496 -0.00000 -0.00000 0.00000 0.00000 3.13496 D12 -0.00303 0.00000 -0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 -0.00000 0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11886 -0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79790 0.00000 0.00000 0.00000 0.00000 1.79790 D21 -0.31734 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 -0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 -0.00000 0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 -0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 -0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 -0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 -0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 -0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 -0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 -0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 -0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23014 D49 2.25803 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 0.00000 -0.00000 0.00000 0.00000 -0.02052 D54 3.05728 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 -0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 -0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 -0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 -0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 -0.00000 -0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 -0.00000 0.00000 0.00000 0.06692 D62 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 -0.00000 -0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 -0.00000 0.00000 -0.00000 0.08764 D65 0.08462 -0.00000 -0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 -0.00000 -0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 -0.00000 0.00000 0.00000 0.06696 D72 -3.12473 0.00000 -0.00000 0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 -0.00000 0.00000 0.00000 0.01085 D75 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 -0.00000 -0.00000 0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 -0.00000 0.00000 -3.12687 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00489 D79 -3.08537 0.00000 0.00001 0.00000 0.00001 -3.08536 D80 0.05604 0.00000 0.00001 0.00000 0.00001 0.05604 D81 0.06655 0.00000 0.00001 -0.00000 0.00001 0.06655 D82 -3.07523 0.00000 0.00001 -0.00000 0.00001 -3.07523 D83 -3.13929 -0.00000 0.00000 -0.00000 0.00000 -3.13929 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D85 0.00249 -0.00000 0.00000 -0.00000 0.00000 0.00249 D86 -3.13395 0.00000 0.00000 -0.00000 0.00000 -3.13395 D87 3.13951 -0.00000 -0.00000 -0.00000 -0.00000 3.13951 D88 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 -0.00000 0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 -0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 -0.00000 0.00000 -0.00000 3.13562 D94 -0.00416 -0.00000 -0.00000 0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D96 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 -0.00000 0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.346527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176958 5.324439 7.730520 2 9 0 -0.345255 7.440240 1.384820 3 9 0 2.915198 10.183507 4.809108 4 8 0 2.686217 5.923075 5.016025 5 1 0 1.735581 5.738099 4.988323 6 7 0 5.237216 6.058943 1.638489 7 7 0 4.965533 8.136532 2.516587 8 7 0 4.761335 7.181337 3.468197 9 7 0 1.864879 7.709847 8.758799 10 7 0 -0.067460 9.173211 15.990909 11 6 0 5.246100 7.410405 1.445889 12 6 0 4.925256 5.954681 2.919462 13 6 0 4.394421 7.546041 4.821060 14 6 0 2.881240 7.326787 5.120911 15 6 0 1.987799 8.114016 4.088868 16 6 0 1.181341 7.416927 3.179038 17 6 0 0.431724 8.130406 2.250214 18 6 0 0.407724 9.530765 2.237851 19 6 0 1.238074 10.190907 3.119456 20 6 0 2.023803 9.509810 4.007009 21 6 0 2.526957 7.837114 6.468036 22 6 0 2.183646 7.112162 7.598609 23 6 0 1.746375 5.482862 9.371888 24 6 0 1.628280 6.826752 9.749378 25 6 0 1.266299 7.309690 11.096639 26 6 0 1.077148 6.425036 12.171941 27 6 0 0.734173 6.899687 13.431083 28 6 0 0.574091 8.280096 13.638615 29 6 0 0.763099 9.173592 12.570394 30 6 0 1.105585 8.688936 11.315397 31 6 0 0.220106 8.773632 14.936599 32 1 0 5.471129 7.870676 0.493736 33 1 0 4.806404 5.042284 3.484526 34 1 0 1.164852 6.335412 3.135102 35 1 0 -0.299299 10.040427 1.586044 36 1 0 2.527814 8.913273 6.597166 37 1 0 1.593149 4.604662 9.982463 38 1 0 1.200833 5.356288 12.036537 39 1 0 0.590952 6.210121 14.255367 40 1 0 0.640089 10.238928 12.730617 41 1 0 1.252228 9.372725 10.488050 42 1 0 4.647677 8.595015 4.955573 43 1 0 4.965732 6.936649 5.525701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148852 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967622 4.271596 0.000000 5 H 2.808126 4.495820 4.602746 0.968861 0.000000 6 N 6.856932 5.756415 5.697071 4.234832 4.856518 7 N 6.547451 5.474503 3.694541 4.042507 4.721710 8 N 5.319255 5.521300 3.770848 2.878387 3.680884 9 N 2.616280 7.702788 4.777261 4.227944 4.256876 10 N 9.385334 14.711159 11.616782 11.772604 11.666527 11 C 7.298458 5.591769 4.943121 4.637998 5.260152 12 C 5.576435 5.686854 5.049165 3.067551 3.808033 13 C 4.279908 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591203 3.634418 2.379413 2.479442 2.552962 16 C 5.107421 2.355898 3.649295 2.805489 2.529656 17 C 6.399457 1.352381 4.114705 4.195803 3.862696 18 C 7.140923 2.380112 3.650323 5.091681 4.869561 19 C 6.769485 3.616913 2.380698 4.889631 4.854656 20 C 5.604045 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716707 4.213033 2.887256 2.983690 23 C 1.704285 8.485252 6.654410 4.477793 4.391002 24 C 2.575613 8.616091 6.109847 4.933609 4.885112 25 C 4.012640 9.845485 7.107091 6.396307 6.324686 26 C 4.706072 10.927756 8.468521 7.351748 7.246363 27 C 6.087648 12.106602 9.480443 8.693529 8.580926 28 C 6.797844 12.316900 9.330806 9.185079 9.090564 29 C 6.343450 11.373216 8.117206 8.445871 8.380700 30 C 5.031801 10.113384 6.916664 7.059071 7.009722 31 C 8.225192 13.628950 10.574373 10.612501 10.510915 32 H 8.349007 5.899968 5.523079 5.656852 6.221214 33 H 5.002206 6.057933 5.635899 2.759796 3.489343 34 H 4.812929 2.562139 4.546849 2.454067 2.029025 35 H 8.131849 2.608366 4.554295 6.134384 5.850322 36 H 3.779858 6.131306 2.227266 3.386206 3.646607 37 H 2.435192 9.258368 7.722366 5.253429 5.123124 38 H 4.415384 10.963226 8.858715 7.198278 7.078775 39 H 6.772996 12.963050 10.508175 9.478290 9.349390 40 H 7.177405 11.727347 8.241936 9.073487 9.022233 41 H 4.984749 9.442205 5.972706 6.625667 6.609927 42 H 4.949894 6.246051 2.355046 3.315154 4.079625 43 H 3.903551 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049655 6.982931 6.054689 0.000000 10 N 15.615063 14.420925 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822343 14.357885 13 C 3.612551 2.446517 1.448404 4.683076 12.137610 14 C 4.391505 3.432560 2.507464 3.796571 11.413192 15 C 4.559210 3.367414 2.991258 4.688999 12.124543 16 C 4.546156 3.908552 3.599371 5.629099 12.991847 17 C 5.268578 4.541631 4.596710 6.677760 13.789246 18 C 5.978025 4.774433 5.097793 6.925446 13.765909 19 C 5.937973 4.298588 4.646773 6.192797 12.977459 20 C 5.276778 3.572257 3.634031 5.083762 12.169657 21 C 5.816521 4.652983 3.797568 2.387915 9.959983 22 C 6.779129 5.883466 4.869248 1.343458 8.930067 23 C 8.504310 8.024966 6.843126 2.312873 7.792311 24 C 8.910694 8.072549 7.028158 1.347992 6.880270 25 C 10.333884 9.380048 8.391954 2.446206 5.404211 26 C 11.331099 10.548678 9.481582 3.731059 4.842222 27 C 12.651068 11.771169 10.749719 4.874945 3.516282 28 C 13.064504 11.958464 11.053402 5.079756 2.596638 29 C 12.215781 10.946003 10.139279 4.229034 3.519907 30 C 10.845726 9.624106 8.787259 2.841010 4.844684 31 C 14.469992 13.310961 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602001 14.043815 34 H 4.347463 4.251090 3.709613 5.831386 13.222838 35 H 6.819674 5.675313 6.109575 7.846252 14.432808 36 H 6.330603 4.816319 4.216476 2.561323 9.749124 37 H 9.220416 8.921120 7.688454 3.348636 7.728563 38 H 11.176113 10.608118 9.456450 4.089470 5.640437 39 H 13.446049 12.674659 11.605964 5.838179 3.496500 40 H 12.713817 11.289639 10.588955 4.865357 3.502268 41 H 10.255535 8.880373 8.148273 2.476048 5.662406 42 H 4.216902 2.501977 2.055162 4.794999 12.014386 43 H 3.994307 3.239519 2.082060 4.545993 11.826065 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370966 3.302583 1.558108 0.000000 15 C 4.254050 3.828694 2.578863 1.575780 0.000000 16 C 4.418837 4.027709 3.610650 2.582374 1.401463 17 C 4.933919 5.037212 4.759590 3.858346 2.408793 18 C 5.341631 5.801816 5.148384 4.391793 2.816040 19 C 5.157159 5.619690 4.455705 3.861218 2.411498 20 C 4.620610 4.715944 3.184164 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576388 2.582961 3.655181 23 C 8.876089 7.208446 5.654987 4.770616 5.906907 24 C 9.076189 7.634023 5.697124 4.821063 5.816156 25 C 10.439634 9.060366 7.015975 6.190125 7.090582 26 C 11.549862 10.031826 8.142260 7.333820 8.307707 27 C 12.816521 11.355720 9.378042 8.593676 9.503849 28 C 13.086122 11.800018 9.637584 8.875979 9.655247 29 C 12.122737 10.992062 8.711349 7.961910 8.634748 30 C 10.778947 9.620694 7.368790 6.586354 7.302845 31 C 14.460923 13.209713 11.011631 10.272426 11.010590 32 H 1.081240 3.138974 4.471065 5.330487 5.011764 33 H 3.155530 1.079764 2.867900 3.406313 4.212518 34 H 4.545948 3.785775 3.839035 2.805753 2.179528 35 H 6.139064 6.765153 6.222403 5.474939 3.899487 36 H 6.015260 5.294006 2.916865 2.195718 2.687376 37 H 9.699967 7.925369 6.568022 5.718726 6.870646 38 H 11.521520 9.866633 8.188842 7.384613 8.449250 39 H 13.681880 12.138953 10.259493 9.483177 10.437130 40 H 12.512433 11.531530 9.160117 8.450500 9.000633 41 H 10.077817 9.080621 6.732379 5.970404 6.563150 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785386 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542038 5.719386 6.143392 5.516846 4.321326 23 C 6.512393 7.710773 8.310956 7.843275 6.713807 24 C 6.611915 7.705109 8.076167 7.444842 6.350594 25 C 7.918783 8.923526 9.173247 8.481608 7.461716 26 C 9.048039 10.087890 10.429757 9.805875 8.779414 27 C 10.274820 11.252465 11.502938 10.835853 9.863522 28 C 10.512686 11.390274 11.470365 10.711899 9.817418 29 C 9.563387 10.378062 10.344821 9.517394 8.662216 30 C 8.235538 9.107337 9.143169 8.333483 7.411444 31 C 11.874547 12.704444 12.722683 11.945284 11.101857 32 H 5.081241 5.343058 5.606773 5.495146 5.187861 33 H 4.344345 5.495257 6.406953 6.274916 5.289106 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373264 8.577147 9.254769 8.856246 7.742867 38 H 9.094059 10.200950 10.680334 10.143435 9.077574 39 H 11.157509 12.158805 12.469200 11.843730 10.861393 40 H 9.974433 10.692433 10.519203 9.629866 8.862710 41 H 7.566494 8.371291 8.294814 7.413892 6.528247 42 H 4.069330 5.030813 5.122386 4.188507 2.936211 43 H 4.478740 5.719362 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052309 4.755191 3.029167 2.516731 1.405228 27 C 7.250991 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234857 4.283653 2.807575 29 C 6.491236 5.566516 4.981843 3.770189 2.428846 30 C 5.122774 4.178869 3.803518 2.488645 1.405704 31 C 8.826958 7.775736 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919527 10.075920 11.420020 33 H 4.680629 5.299900 6.649731 7.247977 8.695847 34 H 3.901139 4.643724 6.321590 6.648670 8.021569 35 H 6.056084 7.133771 9.250705 8.982387 10.017956 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238694 4.872804 2.722865 2.752467 2.168749 39 H 8.187658 6.903824 5.070728 4.664785 3.412141 40 H 6.967704 6.204574 5.926643 4.637591 3.412105 41 H 4.488156 3.785043 4.076890 2.677504 2.150975 42 H 2.712823 3.905885 6.132445 5.934987 7.127305 43 H 2.765223 3.473868 5.222156 5.384247 6.697785 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431514 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560948 13.811463 14.033404 13.027233 11.697686 33 H 9.554608 10.907200 11.467407 10.768892 9.397695 34 H 9.037709 10.320422 10.698344 9.861106 8.512333 35 H 11.270620 12.297856 12.211717 11.069600 9.922728 36 H 6.274860 7.346706 7.334844 6.233894 4.933028 37 H 2.893757 4.230598 5.283440 5.316153 4.323855 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338672 9.488093 9.596275 8.567976 7.280288 43 H 7.717211 8.966746 9.322593 8.502573 7.175781 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888254 4.169710 0.000000 34 H 12.087713 5.279949 3.880100 0.000000 35 H 13.420577 6.260894 7.392825 4.274395 0.000000 36 H 8.653968 6.855798 5.464894 4.526469 5.862968 37 H 6.618838 10.758323 7.262212 7.075683 10.179821 38 H 4.588075 12.561601 9.286315 8.955195 11.550080 39 H 2.678282 14.695443 11.625184 11.135769 13.265577 40 H 2.681387 13.367454 11.395328 10.372402 11.185855 41 H 4.605842 10.951784 8.968514 7.956050 9.060837 42 H 10.920448 4.594641 3.848515 4.533209 6.157557 43 H 10.698621 5.142810 2.789337 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633233 2.222177 0.000000 39 H 8.349042 4.673286 2.454423 0.000000 40 H 6.552868 6.340791 4.963502 4.307965 0.000000 41 H 4.120338 4.806898 4.304907 4.963067 2.480752 42 H 2.699988 7.107931 8.515288 10.422615 8.900254 43 H 3.316403 6.056007 7.685245 9.791508 9.029233 41 42 43 41 H 0.000000 42 H 6.537752 0.000000 43 H 6.659541 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101341 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877335609 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000007 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1723 221. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 -0.000000064 -0.000000125 2 9 -0.000000531 0.000000280 0.000000283 3 9 -0.000000241 0.000000176 0.000000118 4 8 -0.000000165 0.000000117 -0.000000148 5 1 -0.000000158 0.000000091 -0.000000054 6 7 -0.000000385 0.000000339 -0.000000361 7 7 -0.000000533 0.000000317 -0.000000299 8 7 -0.000000254 0.000000279 -0.000000296 9 7 0.000000182 -0.000000090 0.000000041 10 7 0.000000899 -0.000000584 0.000000304 11 6 -0.000000595 0.000000475 -0.000000297 12 6 -0.000000519 0.000000278 -0.000000413 13 6 -0.000000189 0.000000157 -0.000000223 14 6 -0.000000144 0.000000142 -0.000000141 15 6 -0.000000307 0.000000073 0.000000062 16 6 -0.000000396 0.000000218 0.000000060 17 6 -0.000000481 0.000000250 0.000000210 18 6 -0.000000519 0.000000222 0.000000328 19 6 -0.000000505 0.000000132 0.000000185 20 6 -0.000000384 0.000000175 0.000000063 21 6 -0.000000048 0.000000041 -0.000000061 22 6 0.000000072 -0.000000050 0.000000002 23 6 0.000000301 -0.000000150 -0.000000091 24 6 0.000000327 -0.000000195 0.000000035 25 6 0.000000431 -0.000000274 0.000000078 26 6 0.000000579 -0.000000336 0.000000025 27 6 0.000000685 -0.000000446 0.000000098 28 6 0.000000681 -0.000000439 0.000000188 29 6 0.000000553 -0.000000329 0.000000211 30 6 0.000000423 -0.000000285 0.000000155 31 6 0.000000767 -0.000000479 0.000000351 32 1 -0.000000659 0.000000451 -0.000000331 33 1 -0.000000292 0.000000268 -0.000000418 34 1 -0.000000354 0.000000191 0.000000043 35 1 -0.000000592 0.000000227 0.000000415 36 1 -0.000000068 0.000000055 0.000000043 37 1 0.000000389 -0.000000193 -0.000000115 38 1 0.000000581 -0.000000318 -0.000000028 39 1 0.000000786 -0.000000466 0.000000090 40 1 0.000000531 -0.000000360 0.000000314 41 1 0.000000327 -0.000000221 0.000000193 42 1 -0.000000230 0.000000178 -0.000000190 43 1 -0.000000107 0.000000149 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000899 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000019 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 32 DE= -1.32D-11 DEPred=-1.35D-12 R= 9.79D+00 Trust test= 9.79D+00 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00372 0.00404 0.00510 0.00887 Eigenvalues --- 0.01238 0.01472 0.01480 0.01625 0.01737 Eigenvalues --- 0.01759 0.01789 0.01952 0.01997 0.02014 Eigenvalues --- 0.02019 0.02067 0.02083 0.02089 0.02127 Eigenvalues --- 0.02132 0.02142 0.02160 0.02169 0.02207 Eigenvalues --- 0.02251 0.02305 0.02326 0.02420 0.02444 Eigenvalues --- 0.02524 0.03719 0.04264 0.04599 0.04942 Eigenvalues --- 0.05530 0.06356 0.06378 0.07091 0.07666 Eigenvalues --- 0.07923 0.08018 0.09494 0.12770 0.13118 Eigenvalues --- 0.15440 0.15643 0.15764 0.15971 0.15992 Eigenvalues --- 0.15998 0.16002 0.16008 0.16032 0.16147 Eigenvalues --- 0.16297 0.17236 0.19061 0.19778 0.22045 Eigenvalues --- 0.22700 0.22804 0.23059 0.23590 0.23755 Eigenvalues --- 0.23996 0.24161 0.24426 0.24697 0.24910 Eigenvalues --- 0.25051 0.25089 0.25306 0.25704 0.25799 Eigenvalues --- 0.26385 0.27783 0.31327 0.32814 0.33667 Eigenvalues --- 0.34370 0.34675 0.35018 0.35071 0.35304 Eigenvalues --- 0.35380 0.35397 0.35476 0.35559 0.35659 Eigenvalues --- 0.35925 0.35971 0.36355 0.36652 0.38849 Eigenvalues --- 0.39132 0.40011 0.40444 0.41338 0.41920 Eigenvalues --- 0.42565 0.42984 0.44142 0.44351 0.44969 Eigenvalues --- 0.45392 0.45855 0.46035 0.46110 0.48478 Eigenvalues --- 0.48625 0.49725 0.50607 0.50862 0.51146 Eigenvalues --- 0.52315 0.53170 0.53906 0.54890 0.55393 Eigenvalues --- 0.58728 0.64739 1.25704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.96833298D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.79234805D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 -0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65640 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 -0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 -0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 -0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 -0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91756 D48 1.23014 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 0.00000 0.00000 -0.00000 -0.00000 3.05728 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12687 0.00000 0.00000 -0.00000 -0.00000 -3.12687 D78 0.00489 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08536 -0.00000 0.00000 -0.00002 -0.00002 -3.08538 D80 0.05604 -0.00000 0.00000 -0.00002 -0.00002 0.05602 D81 0.06655 -0.00000 0.00000 -0.00002 -0.00002 0.06653 D82 -3.07523 -0.00000 0.00000 -0.00002 -0.00002 -3.07525 D83 -3.13929 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.506216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176962 5.324437 7.730522 2 9 0 -0.345257 7.440226 1.384826 3 9 0 2.915194 10.183505 4.809106 4 8 0 2.686224 5.923072 5.016027 5 1 0 1.735589 5.738094 4.988326 6 7 0 5.237215 6.058958 1.638482 7 7 0 4.965530 8.136542 2.516587 8 7 0 4.761335 7.181344 3.468194 9 7 0 1.864882 7.709846 8.758800 10 7 0 -0.067462 9.173216 15.990907 11 6 0 5.246097 7.410421 1.445886 12 6 0 4.925257 5.954691 2.919455 13 6 0 4.394424 7.546042 4.821060 14 6 0 2.881244 7.326784 5.120913 15 6 0 1.987799 8.114011 4.088870 16 6 0 1.181342 7.416918 3.179041 17 6 0 0.431722 8.130395 2.250218 18 6 0 0.407717 9.530754 2.237854 19 6 0 1.238067 10.190899 3.119456 20 6 0 2.023800 9.509804 4.007009 21 6 0 2.526961 7.837112 6.468037 22 6 0 2.183650 7.112161 7.598611 23 6 0 1.746377 5.482862 9.371889 24 6 0 1.628281 6.826752 9.749379 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077121 6.425035 12.171936 27 6 0 0.734146 6.899688 13.431077 28 6 0 0.574090 8.280099 13.638614 29 6 0 0.763124 9.173595 12.570399 30 6 0 1.105610 8.688938 11.315402 31 6 0 0.220104 8.773636 14.936598 32 1 0 5.471123 7.870695 0.493735 33 1 0 4.806407 5.042291 3.484515 34 1 0 1.164856 6.335404 3.135107 35 1 0 -0.299308 10.040413 1.586048 36 1 0 2.527817 8.913272 6.597167 37 1 0 1.593151 4.604661 9.982465 38 1 0 1.200784 5.356285 12.036528 39 1 0 0.590904 6.210121 14.255357 40 1 0 0.640134 10.238934 12.730625 41 1 0 1.252272 9.372729 10.488059 42 1 0 4.647677 8.595017 4.955575 43 1 0 4.965738 6.936650 5.525697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148847 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808124 4.495819 4.602746 0.968861 0.000000 6 N 6.856940 5.756408 5.697064 4.234836 4.856521 7 N 6.547455 5.474504 3.694533 4.042510 4.721712 8 N 5.319261 5.521297 3.770843 2.878390 3.680885 9 N 2.616280 7.702785 4.777261 4.227944 4.256876 10 N 9.385334 14.711154 11.616781 11.772604 11.666527 11 C 7.298464 5.591766 4.943112 4.638002 5.260155 12 C 5.576443 5.686846 5.049159 3.067554 3.808034 13 C 4.279911 5.855209 3.023983 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552962 16 C 5.107418 2.355898 3.649295 2.805489 2.529655 17 C 6.399453 1.352381 4.114705 4.195802 3.862695 18 C 7.140920 2.380112 3.650323 5.091681 4.869560 19 C 6.769483 3.616913 2.380698 4.889631 4.854655 20 C 5.604044 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716704 4.213033 2.887256 2.983690 23 C 1.704285 8.485245 6.654410 4.477793 4.391001 24 C 2.575613 8.616087 6.109847 4.933609 4.885111 25 C 4.012640 9.845480 7.107091 6.396307 6.324685 26 C 4.706073 10.927741 8.468522 7.351748 7.246359 27 C 6.087648 12.106588 9.480444 8.693529 8.580923 28 C 6.797844 12.316895 9.330805 9.185080 9.090564 29 C 6.343451 11.373220 8.117203 8.445872 8.380704 30 C 5.031802 10.113390 6.916662 7.059071 7.009726 31 C 8.225193 13.628945 10.574371 10.612502 10.510915 32 H 8.349013 5.899968 5.523070 5.656857 6.221218 33 H 5.002216 6.057922 5.635895 2.759797 3.489343 34 H 4.812926 2.562139 4.546849 2.454066 2.029024 35 H 8.131845 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131306 2.227267 3.386206 3.646608 37 H 2.435192 9.258362 7.722366 5.253429 5.123122 38 H 4.415385 10.963203 8.858717 7.198278 7.078767 39 H 6.772997 12.963029 10.508176 9.478290 9.349384 40 H 7.177405 11.727358 8.241932 9.073487 9.022238 41 H 4.984749 9.442220 5.972702 6.625668 6.609934 42 H 4.949895 6.246053 2.355047 3.315154 4.079625 43 H 3.903557 6.753300 3.906444 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049658 6.982930 6.054690 0.000000 10 N 15.615067 14.420922 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585217 12 C 1.322529 2.219099 1.353759 6.822347 14.357890 13 C 3.612551 2.446517 1.448404 4.683077 12.137612 14 C 4.391505 3.432560 2.507464 3.796571 11.413192 15 C 4.559205 3.367411 2.991256 4.688998 12.124541 16 C 4.546151 3.908552 3.599369 5.629097 12.991844 17 C 5.268571 4.541630 4.596707 6.677757 13.789242 18 C 5.978015 4.774429 5.097789 6.925444 13.765904 19 C 5.937963 4.298582 4.646768 6.192795 12.977455 20 C 5.276770 3.572251 3.634027 5.083761 12.169654 21 C 5.816521 4.652981 3.797568 2.387915 9.959983 22 C 6.779132 5.883466 4.869250 1.343458 8.930067 23 C 8.504319 8.024969 6.843131 2.312873 7.792312 24 C 8.910700 8.072549 7.028161 1.347992 6.880270 25 C 10.333889 9.380048 8.391957 2.446205 5.404211 26 C 11.331110 10.548684 9.481591 3.731059 4.842222 27 C 12.651078 11.771173 10.749727 4.874946 3.516282 28 C 13.064509 11.958463 11.053404 5.079756 2.596638 29 C 12.215780 10.945996 10.139275 4.229033 3.519907 30 C 10.845725 9.624098 8.787255 2.841009 4.844685 31 C 14.469996 13.310959 12.437141 6.480905 1.163583 32 H 2.155818 2.101959 3.134710 9.018988 16.508629 33 H 2.151057 3.246012 2.139590 6.602008 14.043824 34 H 4.347461 4.251092 3.709613 5.831385 13.222836 35 H 6.819664 5.675309 6.109571 7.846249 14.432801 36 H 6.330601 4.816314 4.216474 2.561322 9.749123 37 H 9.220426 8.921124 7.688460 3.348636 7.728564 38 H 11.176130 10.608129 9.456464 4.089471 5.640437 39 H 13.446063 12.674666 11.605975 5.838179 3.496500 40 H 12.713812 11.289627 10.588947 4.865356 3.502268 41 H 10.255529 8.880360 8.148263 2.476047 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014384 43 H 3.994307 3.239519 2.082060 4.545998 11.826071 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370966 3.302582 1.558108 0.000000 15 C 4.254046 3.828688 2.578863 1.575780 0.000000 16 C 4.418835 4.027703 3.610650 2.582374 1.401463 17 C 4.933915 5.037204 4.759590 3.858346 2.408793 18 C 5.341624 5.801808 5.148384 4.391793 2.816040 19 C 5.157150 5.619682 4.455705 3.861218 2.411498 20 C 4.620602 4.715937 3.184163 2.596453 1.398656 21 C 5.726934 4.678437 2.506925 1.483474 2.455159 22 C 6.879212 5.545326 3.576390 2.582961 3.655180 23 C 8.876095 7.208454 5.654991 4.770616 5.906905 24 C 9.076192 7.634029 5.697127 4.821063 5.816154 25 C 10.439635 9.060373 7.015977 6.190125 7.090580 26 C 11.549870 10.031838 8.142268 7.333821 8.307703 27 C 12.816527 11.355731 9.378049 8.593676 9.503844 28 C 13.086123 11.800023 9.637585 8.875979 9.655245 29 C 12.122732 10.992062 8.711345 7.961909 8.634749 30 C 10.778942 9.620694 7.368785 6.586353 7.302847 31 C 14.460922 13.209718 11.011632 10.272426 11.010588 32 H 1.081240 3.138974 4.471065 5.330487 5.011761 33 H 3.155530 1.079764 2.867901 3.406312 4.212512 34 H 4.545949 3.785771 3.839035 2.805753 2.179528 35 H 6.139057 6.765144 6.222403 5.474939 3.899487 36 H 6.015256 5.294005 2.916864 2.195718 2.687376 37 H 9.699974 7.925379 6.568026 5.718726 6.870644 38 H 11.521533 9.866651 8.188855 7.384615 8.449243 39 H 13.681889 12.138968 10.259504 9.483178 10.437125 40 H 12.512423 11.531526 9.160108 8.450498 9.000635 41 H 10.077806 9.080615 6.732368 5.970402 6.563154 42 H 3.752238 3.345767 1.087464 2.180834 2.838573 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718690 5.025343 4.291218 3.017902 22 C 4.542036 5.719384 6.143390 5.516845 4.321325 23 C 6.512389 7.710768 8.310951 7.843271 6.713805 24 C 6.611912 7.705105 8.076163 7.444839 6.350592 25 C 7.918780 8.923522 9.173242 8.481604 7.461714 26 C 9.048030 10.087877 10.429745 9.805866 8.779410 27 C 10.274811 11.252453 11.502926 10.835845 9.863518 28 C 10.512683 11.390269 11.470360 10.711895 9.817415 29 C 9.563390 10.378065 10.344823 9.517394 8.662216 30 C 8.235541 9.107341 9.143172 8.333484 7.411444 31 C 11.874544 12.704439 12.722678 11.945280 11.101855 32 H 5.081241 5.343055 5.606766 5.495136 5.187852 33 H 4.344337 5.495247 6.406944 6.274909 5.289100 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886688 3.923042 2.705329 37 H 7.373259 8.577142 9.254764 8.856242 7.742865 38 H 9.094045 10.200931 10.680317 10.143423 9.077569 39 H 11.157497 12.158789 12.469184 11.843719 10.861388 40 H 9.974439 10.692442 10.519211 9.629870 8.862711 41 H 7.566503 8.371303 8.294826 7.413900 6.528250 42 H 4.069332 5.030816 5.122389 4.188509 2.936213 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013641 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234858 4.283653 2.807575 29 C 6.491235 5.566515 4.981844 3.770189 2.428846 30 C 5.122772 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660444 7.865247 9.919532 10.075922 11.420020 33 H 4.680631 5.299906 6.649742 7.247986 8.695856 34 H 3.901139 4.643723 6.321586 6.648668 8.021567 35 H 6.056084 7.133768 9.250699 8.982382 10.017950 36 H 1.083879 2.089339 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238696 4.872806 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664786 3.412141 40 H 6.967702 6.204573 5.926644 4.637591 3.412105 41 H 4.488154 3.785042 4.076891 2.677504 2.150975 42 H 2.712821 3.905884 6.132445 5.934987 7.127304 43 H 2.765225 3.473872 5.222162 5.384253 6.697792 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560954 13.811468 14.033403 13.027227 11.697680 33 H 9.554624 10.907215 11.467416 10.768896 9.397698 34 H 9.037699 10.320414 10.698341 9.861109 8.512337 35 H 11.270605 12.297841 12.211710 11.069603 9.922732 36 H 6.274861 7.346707 7.334843 6.233892 4.933025 37 H 2.893757 4.230598 5.283441 5.316155 4.323857 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338678 9.488098 9.596273 8.567967 7.280279 43 H 7.717226 8.966759 9.322599 8.502571 7.175778 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888263 4.169710 0.000000 34 H 12.087710 5.279953 3.880093 0.000000 35 H 13.420570 6.260886 7.392815 4.274395 0.000000 36 H 8.653967 6.855794 5.464894 4.526470 5.862968 37 H 6.618840 10.758329 7.262224 7.075679 10.179814 38 H 4.588075 12.561613 9.286336 8.955181 11.550059 39 H 2.678282 14.695451 11.625203 11.135757 13.265557 40 H 2.681387 13.367442 11.395328 10.372409 11.185865 41 H 4.605842 10.951773 8.968511 7.956060 9.060850 42 H 10.920446 4.594641 3.848516 4.533210 6.157560 43 H 10.698627 5.142810 2.789338 4.530245 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633235 2.222175 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552865 6.340793 4.963502 4.307965 0.000000 41 H 4.120334 4.806900 4.304907 4.963067 2.480752 42 H 2.699985 7.107932 8.515301 10.422624 8.900240 43 H 3.316405 6.056013 7.685268 9.791526 9.029226 41 42 43 41 H 0.000000 42 H 6.537736 0.000000 43 H 6.659530 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1879344426 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000021 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2926 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1969 1852. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000000062 -0.000000125 2 9 -0.000000574 0.000000242 0.000000235 3 9 -0.000000252 0.000000135 0.000000075 4 8 -0.000000184 0.000000100 -0.000000158 5 1 -0.000000088 0.000000116 -0.000000059 6 7 -0.000000602 0.000000373 -0.000000391 7 7 -0.000000383 0.000000317 -0.000000264 8 7 -0.000000441 0.000000238 -0.000000246 9 7 0.000000195 -0.000000148 0.000000050 10 7 0.000000889 -0.000000569 0.000000344 11 6 -0.000000532 0.000000400 -0.000000358 12 6 -0.000000220 0.000000291 -0.000000419 13 6 -0.000000268 0.000000175 -0.000000229 14 6 -0.000000150 0.000000144 -0.000000065 15 6 -0.000000286 0.000000232 0.000000078 16 6 -0.000000379 0.000000193 0.000000091 17 6 -0.000000527 0.000000173 0.000000167 18 6 -0.000000520 0.000000255 0.000000272 19 6 -0.000000387 0.000000189 0.000000307 20 6 -0.000000443 0.000000144 0.000000109 21 6 -0.000000062 0.000000001 -0.000000019 22 6 0.000000074 0.000000009 -0.000000052 23 6 0.000000311 -0.000000127 -0.000000047 24 6 0.000000279 -0.000000182 -0.000000003 25 6 0.000000440 -0.000000270 0.000000093 26 6 0.000000578 -0.000000323 -0.000000001 27 6 0.000000693 -0.000000421 0.000000133 28 6 0.000000674 -0.000000424 0.000000209 29 6 0.000000532 -0.000000345 0.000000217 30 6 0.000000436 -0.000000311 0.000000166 31 6 0.000000791 -0.000000522 0.000000252 32 1 -0.000000672 0.000000453 -0.000000321 33 1 -0.000000287 0.000000285 -0.000000408 34 1 -0.000000360 0.000000200 0.000000036 35 1 -0.000000630 0.000000237 0.000000389 36 1 -0.000000055 0.000000024 0.000000022 37 1 0.000000400 -0.000000182 -0.000000121 38 1 0.000000590 -0.000000305 -0.000000020 39 1 0.000000795 -0.000000453 0.000000086 40 1 0.000000524 -0.000000382 0.000000312 41 1 0.000000312 -0.000000234 0.000000197 42 1 -0.000000219 0.000000172 -0.000000212 43 1 -0.000000140 0.000000163 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000889 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000020 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 33 DE= 2.55D-11 DEPred=-1.51D-12 R=-1.69D+01 Trust test=-1.69D+01 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00360 0.00415 0.00502 0.00879 Eigenvalues --- 0.01244 0.01471 0.01480 0.01626 0.01737 Eigenvalues --- 0.01759 0.01790 0.01952 0.01991 0.02014 Eigenvalues --- 0.02019 0.02064 0.02083 0.02089 0.02127 Eigenvalues --- 0.02134 0.02146 0.02160 0.02168 0.02213 Eigenvalues --- 0.02254 0.02303 0.02328 0.02419 0.02444 Eigenvalues --- 0.02526 0.03745 0.04252 0.04601 0.04939 Eigenvalues --- 0.05527 0.06322 0.06363 0.07082 0.07655 Eigenvalues --- 0.07935 0.08018 0.09481 0.12772 0.13127 Eigenvalues --- 0.15424 0.15636 0.15738 0.15970 0.15992 Eigenvalues --- 0.15998 0.16003 0.16009 0.16032 0.16150 Eigenvalues --- 0.16294 0.17279 0.19100 0.19746 0.22040 Eigenvalues --- 0.22645 0.22772 0.23054 0.23587 0.23750 Eigenvalues --- 0.24002 0.24176 0.24410 0.24682 0.24914 Eigenvalues --- 0.25050 0.25090 0.25311 0.25730 0.25806 Eigenvalues --- 0.26359 0.27795 0.31300 0.32762 0.33663 Eigenvalues --- 0.34380 0.34676 0.35017 0.35061 0.35304 Eigenvalues --- 0.35381 0.35397 0.35472 0.35561 0.35652 Eigenvalues --- 0.35926 0.35971 0.36353 0.36652 0.38845 Eigenvalues --- 0.39112 0.40031 0.40421 0.41353 0.41918 Eigenvalues --- 0.42538 0.43049 0.44144 0.44309 0.44968 Eigenvalues --- 0.45389 0.45861 0.46035 0.46112 0.48477 Eigenvalues --- 0.48651 0.49673 0.50622 0.50863 0.51181 Eigenvalues --- 0.52358 0.53160 0.53920 0.54930 0.55215 Eigenvalues --- 0.58719 0.64665 1.25691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.36395810D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.22917772D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 -0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79790 0.00000 0.00000 0.00000 0.00000 1.79790 D21 -0.31734 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 -0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 -0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91756 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25802 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05728 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00000 0.00000 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08538 0.00000 0.00000 0.00004 0.00004 -3.08535 D80 0.05602 0.00000 0.00000 0.00004 0.00004 0.05606 D81 0.06653 0.00000 0.00000 0.00004 0.00004 0.06657 D82 -3.07525 0.00000 0.00000 0.00004 0.00004 -3.07521 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.298287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176953 5.324439 7.730519 2 9 0 -0.345254 7.440248 1.384818 3 9 0 2.915203 10.183507 4.809108 4 8 0 2.686213 5.923075 5.016024 5 1 0 1.735577 5.738101 4.988323 6 7 0 5.237215 6.058939 1.638490 7 7 0 4.965535 8.136528 2.516588 8 7 0 4.761334 7.181333 3.468197 9 7 0 1.864878 7.709847 8.758799 10 7 0 -0.067460 9.173210 15.990910 11 6 0 5.246102 7.410401 1.445890 12 6 0 4.925253 5.954677 2.919463 13 6 0 4.394420 7.546037 4.821061 14 6 0 2.881239 7.326786 5.120911 15 6 0 1.987799 8.114018 4.088868 16 6 0 1.181341 7.416931 3.179036 17 6 0 0.431726 8.130412 2.250213 18 6 0 0.407729 9.530771 2.237849 19 6 0 1.238080 10.190911 3.119455 20 6 0 2.023807 9.509812 4.007009 21 6 0 2.526956 7.837114 6.468036 22 6 0 2.183644 7.112163 7.598609 23 6 0 1.746372 5.482863 9.371887 24 6 0 1.628278 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077165 6.425037 12.171945 27 6 0 0.734190 6.899688 13.431087 28 6 0 0.574091 8.280096 13.638615 29 6 0 0.763082 9.173590 12.570391 30 6 0 1.105569 8.688935 11.315394 31 6 0 0.220106 8.773631 14.936600 32 1 0 5.471133 7.870671 0.493738 33 1 0 4.806399 5.042280 3.484526 34 1 0 1.164849 6.335417 3.135101 35 1 0 -0.299292 10.040435 1.586043 36 1 0 2.527814 8.913273 6.597166 37 1 0 1.593143 4.604663 9.982463 38 1 0 1.200865 5.356291 12.036544 39 1 0 0.590983 6.210123 14.255375 40 1 0 0.640060 10.238926 12.730611 41 1 0 1.252198 9.372723 10.488043 42 1 0 4.647678 8.595011 4.955574 43 1 0 4.965730 6.936644 5.525702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148854 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825986 4.967622 4.271596 0.000000 5 H 2.808126 4.495821 4.602746 0.968861 0.000000 6 N 6.856931 5.756416 5.697072 4.234832 4.856520 7 N 6.547450 5.474504 3.694541 4.042507 4.721711 8 N 5.319255 5.521300 3.770848 2.878387 3.680884 9 N 2.616281 7.702789 4.777262 4.227944 4.256876 10 N 9.385334 14.711161 11.616784 11.772604 11.666527 11 C 7.298457 5.591770 4.943121 4.637999 5.260153 12 C 5.576434 5.686854 5.049165 3.067551 3.808034 13 C 4.279907 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591204 3.634418 2.379413 2.479442 2.552963 16 C 5.107422 2.355898 3.649295 2.805489 2.529657 17 C 6.399458 1.352381 4.114705 4.195803 3.862697 18 C 7.140925 2.380112 3.650323 5.091681 4.869562 19 C 6.769487 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716708 4.213033 2.887256 2.983689 23 C 1.704285 8.485254 6.654410 4.477793 4.391002 24 C 2.575613 8.616094 6.109847 4.933609 4.885112 25 C 4.012640 9.845488 7.107092 6.396307 6.324686 26 C 4.706072 10.927765 8.468521 7.351749 7.246366 27 C 6.087647 12.106610 9.480443 8.693529 8.580928 28 C 6.797843 12.316903 9.330807 9.185079 9.090564 29 C 6.343450 11.373211 8.117208 8.445871 8.380698 30 C 5.031801 10.113380 6.916666 7.059070 7.009719 31 C 8.225192 13.628953 10.574374 10.612502 10.510915 32 H 8.349007 5.899970 5.523080 5.656853 6.221216 33 H 5.002205 6.057933 5.635899 2.759796 3.489344 34 H 4.812931 2.562139 4.546849 2.454067 2.029026 35 H 8.131851 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258371 7.722366 5.253430 5.123125 38 H 4.415384 10.963241 8.858714 7.198278 7.078780 39 H 6.772996 12.963062 10.508174 9.478290 9.349393 40 H 7.177405 11.727338 8.241938 9.073487 9.022229 41 H 4.984749 9.442194 5.972709 6.625667 6.609921 42 H 4.949893 6.246050 2.355046 3.315154 4.079625 43 H 3.903550 6.753302 3.906441 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049655 6.982931 6.054688 0.000000 10 N 15.615063 14.420925 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822343 14.357885 13 C 3.612551 2.446517 1.448404 4.683076 12.137610 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559211 3.367414 2.991259 4.689000 12.124545 16 C 4.546157 3.908553 3.599371 5.629100 12.991848 17 C 5.268579 4.541632 4.596710 6.677761 13.789249 18 C 5.978026 4.774433 5.097793 6.925448 13.765912 19 C 5.937974 4.298588 4.646773 6.192798 12.977461 20 C 5.276779 3.572258 3.634032 5.083762 12.169658 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779129 5.883466 4.869247 1.343458 8.930067 23 C 8.504309 8.024965 6.843124 2.312873 7.792311 24 C 8.910693 8.072548 7.028157 1.347992 6.880270 25 C 10.333883 9.380047 8.391953 2.446206 5.404211 26 C 11.331095 10.548675 9.481577 3.731058 4.842222 27 C 12.651064 11.771165 10.749715 4.874945 3.516282 28 C 13.064504 11.958464 11.053401 5.079756 2.596638 29 C 12.215784 10.946007 10.139282 4.229035 3.519907 30 C 10.845729 9.624109 8.787262 2.841010 4.844685 31 C 14.469992 13.310961 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602001 14.043814 34 H 4.347464 4.251090 3.709613 5.831387 13.222839 35 H 6.819675 5.675314 6.109575 7.846254 14.432811 36 H 6.330604 4.816319 4.216476 2.561323 9.749125 37 H 9.220415 8.921120 7.688453 3.348636 7.728562 38 H 11.176107 10.608111 9.456442 4.089469 5.640437 39 H 13.446044 12.674654 11.605958 5.838178 3.496500 40 H 12.713822 11.289644 10.588960 4.865358 3.502268 41 H 10.255541 8.880380 8.148280 2.476049 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014386 43 H 3.994307 3.239519 2.082060 4.545992 11.826064 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302583 1.558108 0.000000 15 C 4.254051 3.828694 2.578863 1.575779 0.000000 16 C 4.418838 4.027710 3.610650 2.582374 1.401463 17 C 4.933920 5.037212 4.759590 3.858346 2.408793 18 C 5.341632 5.801817 5.148384 4.391793 2.816040 19 C 5.157160 5.619691 4.455705 3.861218 2.411498 20 C 4.620610 4.715944 3.184164 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545322 3.576388 2.582961 3.655181 23 C 8.876088 7.208444 5.654986 4.770616 5.906908 24 C 9.076189 7.634022 5.697123 4.821063 5.816157 25 C 10.439633 9.060366 7.015974 6.190125 7.090583 26 C 11.549859 10.031822 8.142255 7.333820 8.307710 27 C 12.816518 11.355716 9.378038 8.593675 9.503852 28 C 13.086122 11.800017 9.637583 8.875979 9.655249 29 C 12.122740 10.992064 8.711352 7.961911 8.634747 30 C 10.778950 9.620697 7.368793 6.586355 7.302844 31 C 14.460923 13.209712 11.011631 10.272426 11.010592 32 H 1.081240 3.138974 4.471065 5.330487 5.011765 33 H 3.155530 1.079764 2.867900 3.406313 4.212518 34 H 4.545949 3.785776 3.839035 2.805753 2.179528 35 H 6.139065 6.765154 6.222403 5.474939 3.899488 36 H 6.015261 5.294007 2.916865 2.195718 2.687375 37 H 9.699966 7.925368 6.568021 5.718726 6.870647 38 H 11.521513 9.866626 8.188833 7.384612 8.449254 39 H 13.681875 12.138947 10.259487 9.483176 10.437134 40 H 12.512438 11.531535 9.160123 8.450501 9.000631 41 H 10.077823 9.080627 6.732386 5.970405 6.563146 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542038 5.719387 6.143393 5.516847 4.321326 23 C 6.512394 7.710776 8.310958 7.843277 6.713807 24 C 6.611917 7.705111 8.076169 7.444843 6.350595 25 C 7.918785 8.923529 9.173249 8.481609 7.461717 26 C 9.048045 10.087897 10.429764 9.805880 8.779416 27 C 10.274825 11.252472 11.502945 10.835858 9.863524 28 C 10.512687 11.390276 11.470367 10.711901 9.817419 29 C 9.563385 10.378059 10.344819 9.517392 8.662216 30 C 8.235535 9.107333 9.143166 8.333481 7.411443 31 C 11.874549 12.704446 12.722686 11.945287 11.101859 32 H 5.081242 5.343060 5.606774 5.495147 5.187862 33 H 4.344345 5.495257 6.406954 6.274916 5.289106 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373265 8.577149 9.254771 8.856247 7.742868 38 H 9.094068 10.200961 10.680345 10.143442 9.077578 39 H 11.157516 12.158815 12.469210 11.843737 10.861397 40 H 9.974428 10.692426 10.519197 9.629862 8.862708 41 H 7.566487 8.371282 8.294806 7.413887 6.528245 42 H 4.069330 5.030813 5.122386 4.188506 2.936211 43 H 4.478740 5.719362 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358963 5.234857 4.283653 2.807575 29 C 6.491237 5.566516 4.981843 3.770189 2.428846 30 C 5.122775 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642641 5.716692 4.240630 32 H 6.660446 7.865247 9.919526 10.075920 11.420020 33 H 4.680629 5.299899 6.649729 7.247976 8.695845 34 H 3.901139 4.643725 6.321592 6.648672 8.021571 35 H 6.056084 7.133772 9.250707 8.982389 10.017958 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238693 4.872803 2.722865 2.752467 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967706 6.204575 5.926642 4.637591 3.412105 41 H 4.488158 3.785044 4.076889 2.677504 2.150975 42 H 2.712823 3.905885 6.132444 5.934986 7.127304 43 H 2.765222 3.473867 5.222153 5.384245 6.697783 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560945 13.811460 14.033404 13.027236 11.697689 33 H 9.554604 10.907196 11.467406 10.768894 9.397698 34 H 9.037714 10.320427 10.698345 9.861103 8.512329 35 H 11.270628 12.297864 12.211719 11.069597 9.922724 36 H 6.274859 7.346706 7.334845 6.233896 4.933030 37 H 2.893757 4.230597 5.283439 5.316152 4.323854 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338667 9.488089 9.596274 8.567980 7.280293 43 H 7.717203 8.966739 9.322591 8.502577 7.175785 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888253 4.169710 0.000000 34 H 12.087714 5.279951 3.880100 0.000000 35 H 13.420579 6.260895 7.392825 4.274395 0.000000 36 H 8.653969 6.855799 5.464894 4.526468 5.862967 37 H 6.618838 10.758323 7.262210 7.075684 10.179823 38 H 4.588075 12.561595 9.286307 8.955204 11.550094 39 H 2.678282 14.695439 11.625178 11.135776 13.265589 40 H 2.681387 13.367459 11.395332 10.372396 11.185847 41 H 4.605842 10.951790 8.968519 7.956043 9.060826 42 H 10.920448 4.594641 3.848515 4.533209 6.157557 43 H 10.698620 5.142810 2.789337 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633231 2.222179 0.000000 39 H 8.349041 4.673286 2.454423 0.000000 40 H 6.552871 6.340789 4.963502 4.307965 0.000000 41 H 4.120341 4.806897 4.304907 4.963067 2.480752 42 H 2.699988 7.107930 8.515279 10.422608 8.900262 43 H 3.316403 6.056005 7.685232 9.791498 9.029241 41 42 43 41 H 0.000000 42 H 6.537762 0.000000 43 H 6.659552 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101341 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876526388 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000035 0.000020 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3037. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1709 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3224 1000. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000142 -0.000000049 -0.000000130 2 9 -0.000000553 0.000000257 0.000000257 3 9 -0.000000264 0.000000173 0.000000115 4 8 -0.000000147 0.000000146 -0.000000148 5 1 -0.000000178 0.000000084 -0.000000062 6 7 -0.000000408 0.000000421 -0.000000435 7 7 -0.000000527 0.000000315 -0.000000244 8 7 -0.000000280 0.000000310 -0.000000289 9 7 0.000000177 -0.000000093 0.000000015 10 7 0.000000899 -0.000000585 0.000000300 11 6 -0.000000577 0.000000350 -0.000000318 12 6 -0.000000484 0.000000316 -0.000000378 13 6 -0.000000194 0.000000161 -0.000000239 14 6 -0.000000155 0.000000116 -0.000000122 15 6 -0.000000311 0.000000064 0.000000054 16 6 -0.000000371 0.000000196 0.000000096 17 6 -0.000000469 0.000000253 0.000000230 18 6 -0.000000535 0.000000219 0.000000318 19 6 -0.000000515 0.000000200 0.000000186 20 6 -0.000000328 0.000000151 0.000000081 21 6 -0.000000052 0.000000064 -0.000000044 22 6 0.000000073 -0.000000063 0.000000019 23 6 0.000000302 -0.000000159 -0.000000104 24 6 0.000000350 -0.000000179 0.000000021 25 6 0.000000427 -0.000000256 0.000000072 26 6 0.000000573 -0.000000332 0.000000048 27 6 0.000000678 -0.000000431 0.000000098 28 6 0.000000677 -0.000000440 0.000000194 29 6 0.000000557 -0.000000345 0.000000225 30 6 0.000000422 -0.000000281 0.000000160 31 6 0.000000780 -0.000000489 0.000000319 32 1 -0.000000666 0.000000451 -0.000000313 33 1 -0.000000291 0.000000240 -0.000000410 34 1 -0.000000356 0.000000187 0.000000034 35 1 -0.000000597 0.000000236 0.000000404 36 1 -0.000000070 0.000000034 0.000000050 37 1 0.000000390 -0.000000195 -0.000000114 38 1 0.000000576 -0.000000324 -0.000000030 39 1 0.000000785 -0.000000464 0.000000085 40 1 0.000000533 -0.000000363 0.000000313 41 1 0.000000330 -0.000000225 0.000000199 42 1 -0.000000231 0.000000179 -0.000000189 43 1 -0.000000112 0.000000149 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000899 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000018 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 34 DE= 4.09D-12 DEPred=-3.30D-12 R=-1.24D+00 Trust test=-1.24D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00373 0.00408 0.00496 0.00883 Eigenvalues --- 0.01245 0.01472 0.01481 0.01625 0.01737 Eigenvalues --- 0.01760 0.01792 0.01953 0.02001 0.02015 Eigenvalues --- 0.02019 0.02068 0.02083 0.02089 0.02127 Eigenvalues --- 0.02132 0.02141 0.02160 0.02169 0.02209 Eigenvalues --- 0.02251 0.02305 0.02331 0.02420 0.02445 Eigenvalues --- 0.02529 0.03747 0.04283 0.04601 0.04943 Eigenvalues --- 0.05523 0.06347 0.06373 0.07093 0.07681 Eigenvalues --- 0.07930 0.08018 0.09498 0.12764 0.13150 Eigenvalues --- 0.15455 0.15623 0.15759 0.15968 0.15992 Eigenvalues --- 0.15997 0.16003 0.16009 0.16034 0.16149 Eigenvalues --- 0.16283 0.17246 0.19091 0.19786 0.22047 Eigenvalues --- 0.22707 0.22792 0.23067 0.23545 0.23754 Eigenvalues --- 0.23994 0.24184 0.24433 0.24680 0.24912 Eigenvalues --- 0.25052 0.25093 0.25322 0.25689 0.25799 Eigenvalues --- 0.26356 0.27799 0.31322 0.32786 0.33664 Eigenvalues --- 0.34388 0.34681 0.35018 0.35072 0.35305 Eigenvalues --- 0.35377 0.35398 0.35469 0.35564 0.35653 Eigenvalues --- 0.35930 0.35967 0.36388 0.36656 0.38876 Eigenvalues --- 0.39172 0.39985 0.40390 0.41364 0.41918 Eigenvalues --- 0.42558 0.42976 0.44139 0.44344 0.44978 Eigenvalues --- 0.45366 0.45849 0.46041 0.46113 0.48512 Eigenvalues --- 0.48665 0.49762 0.50598 0.50824 0.51167 Eigenvalues --- 0.52372 0.53172 0.53868 0.54900 0.55015 Eigenvalues --- 0.58735 0.64709 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.78888458D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.86660564D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65640 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 -0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 -0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 -0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00001 0.00001 -0.97854 D32 -3.04393 0.00000 0.00000 0.00001 0.00001 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00001 0.00001 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91756 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 -0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08535 -0.00000 0.00000 -0.00005 -0.00005 -3.08539 D80 0.05606 -0.00000 0.00000 -0.00004 -0.00004 0.05601 D81 0.06657 -0.00000 0.00000 -0.00005 -0.00005 0.06652 D82 -3.07521 -0.00000 0.00000 -0.00005 -0.00005 -3.07526 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.414610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176964 5.324437 7.730523 2 9 0 -0.345256 7.440220 1.384825 3 9 0 2.915189 10.183505 4.809106 4 8 0 2.686226 5.923071 5.016028 5 1 0 1.735591 5.738092 4.988326 6 7 0 5.237215 6.058961 1.638481 7 7 0 4.965530 8.136546 2.516588 8 7 0 4.761335 7.181347 3.468193 9 7 0 1.864882 7.709846 8.758800 10 7 0 -0.067461 9.173217 15.990907 11 6 0 5.246097 7.410425 1.445886 12 6 0 4.925256 5.954694 2.919454 13 6 0 4.394424 7.546044 4.821060 14 6 0 2.881244 7.326784 5.120913 15 6 0 1.987799 8.114009 4.088870 16 6 0 1.181343 7.416915 3.179041 17 6 0 0.431722 8.130391 2.250218 18 6 0 0.407715 9.530750 2.237853 19 6 0 1.238064 10.190896 3.119456 20 6 0 2.023797 9.509803 4.007009 21 6 0 2.526961 7.837112 6.468038 22 6 0 2.183651 7.112161 7.598611 23 6 0 1.746378 5.482861 9.371890 24 6 0 1.628281 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077111 6.425034 12.171934 27 6 0 0.734136 6.899687 13.431075 28 6 0 0.574090 8.280100 13.638614 29 6 0 0.763134 9.173597 12.570401 30 6 0 1.105621 8.688939 11.315405 31 6 0 0.220105 8.773637 14.936598 32 1 0 5.471124 7.870699 0.493735 33 1 0 4.806406 5.042294 3.484513 34 1 0 1.164859 6.335401 3.135107 35 1 0 -0.299310 10.040407 1.586047 36 1 0 2.527816 8.913271 6.597167 37 1 0 1.593154 4.604661 9.982466 38 1 0 1.200765 5.356284 12.036524 39 1 0 0.590885 6.210120 14.255353 40 1 0 0.640153 10.238936 12.730630 41 1 0 1.252290 9.372730 10.488063 42 1 0 4.647676 8.595019 4.955575 43 1 0 4.965739 6.936652 5.525697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148846 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495818 4.602746 0.968861 0.000000 6 N 6.856941 5.756405 5.697063 4.234836 4.856521 7 N 6.547456 5.474504 3.694534 4.042511 4.721713 8 N 5.319262 5.521296 3.770843 2.878390 3.680885 9 N 2.616280 7.702786 4.777261 4.227944 4.256877 10 N 9.385334 14.711155 11.616780 11.772604 11.666528 11 C 7.298465 5.591766 4.943112 4.638003 5.260155 12 C 5.576444 5.686842 5.049159 3.067553 3.808033 13 C 4.279912 5.855209 3.023984 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552961 16 C 5.107417 2.355898 3.649295 2.805488 2.529654 17 C 6.399452 1.352381 4.114705 4.195802 3.862694 18 C 7.140919 2.380112 3.650323 5.091681 4.869559 19 C 6.769483 3.616913 2.380698 4.889631 4.854654 20 C 5.604044 4.095294 1.375433 3.784386 3.907921 21 C 2.833708 5.852025 2.899713 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983690 23 C 1.704285 8.485245 6.654410 4.477793 4.391001 24 C 2.575613 8.616087 6.109847 4.933609 4.885112 25 C 4.012641 9.845480 7.107090 6.396307 6.324686 26 C 4.706073 10.927737 8.468522 7.351748 7.246358 27 C 6.087648 12.106585 9.480443 8.693529 8.580922 28 C 6.797844 12.316896 9.330804 9.185079 9.090565 29 C 6.343451 11.373224 8.117202 8.445872 8.380706 30 C 5.031802 10.113394 6.916660 7.059071 7.009728 31 C 8.225193 13.628946 10.574370 10.612502 10.510916 32 H 8.349014 5.899968 5.523070 5.656858 6.221219 33 H 5.002217 6.057917 5.635894 2.759796 3.489340 34 H 4.812926 2.562139 4.546850 2.454066 2.029023 35 H 8.131845 2.608366 4.554294 6.134383 5.850320 36 H 3.779858 6.131307 2.227267 3.386206 3.646608 37 H 2.435192 9.258361 7.722366 5.253429 5.123123 38 H 4.415385 10.963195 8.858718 7.198278 7.078765 39 H 6.772997 12.963024 10.508176 9.478289 9.349382 40 H 7.177406 11.727366 8.241929 9.073487 9.022241 41 H 4.984749 9.442229 5.972700 6.625668 6.609938 42 H 4.949895 6.246053 2.355048 3.315154 4.079625 43 H 3.903558 6.753300 3.906445 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049658 6.982930 6.054690 0.000000 10 N 15.615067 14.420921 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585217 12 C 1.322529 2.219099 1.353759 6.822347 14.357891 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432560 2.507464 3.796571 11.413192 15 C 4.559204 3.367412 2.991255 4.688998 12.124541 16 C 4.546148 3.908553 3.599368 5.629098 12.991844 17 C 5.268568 4.541630 4.596706 6.677758 13.789243 18 C 5.978012 4.774429 5.097788 6.925444 13.765904 19 C 5.937961 4.298582 4.646767 6.192795 12.977454 20 C 5.276768 3.572251 3.634026 5.083761 12.169654 21 C 5.816521 4.652981 3.797568 2.387915 9.959982 22 C 6.779133 5.883466 4.869250 1.343458 8.930067 23 C 8.504319 8.024970 6.843132 2.312873 7.792312 24 C 8.910700 8.072550 7.028162 1.347992 6.880270 25 C 10.333890 9.380048 8.391957 2.446205 5.404212 26 C 11.331112 10.548686 9.481593 3.731059 4.842222 27 C 12.651080 11.771174 10.749729 4.874946 3.516282 28 C 13.064509 11.958462 11.053404 5.079755 2.596638 29 C 12.215779 10.945994 10.139273 4.229033 3.519907 30 C 10.845723 9.624096 8.787253 2.841009 4.844685 31 C 14.469996 13.310958 12.437141 6.480905 1.163583 32 H 2.155817 2.101959 3.134710 9.018988 16.508629 33 H 2.151057 3.246012 2.139590 6.602008 14.043825 34 H 4.347458 4.251093 3.709611 5.831386 13.222837 35 H 6.819661 5.675310 6.109570 7.846250 14.432802 36 H 6.330601 4.816314 4.216474 2.561322 9.749122 37 H 9.220426 8.921125 7.688461 3.348636 7.728565 38 H 11.176135 10.608133 9.456469 4.089471 5.640437 39 H 13.446066 12.674669 11.605979 5.838179 3.496500 40 H 12.713809 11.289623 10.588943 4.865356 3.502268 41 H 10.255525 8.880356 8.148259 2.476046 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014383 43 H 3.994307 3.239519 2.082060 4.545998 11.826071 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254046 3.828686 2.578862 1.575780 0.000000 16 C 4.418834 4.027700 3.610649 2.582374 1.401463 17 C 4.933914 5.037200 4.759590 3.858346 2.408793 18 C 5.341623 5.801805 5.148384 4.391793 2.816040 19 C 5.157149 5.619680 4.455705 3.861219 2.411498 20 C 4.620601 4.715935 3.184163 2.596453 1.398656 21 C 5.726934 4.678436 2.506925 1.483474 2.455159 22 C 6.879213 5.545326 3.576390 2.582961 3.655180 23 C 8.876095 7.208455 5.654991 4.770616 5.906904 24 C 9.076192 7.634030 5.697127 4.821063 5.816154 25 C 10.439636 9.060373 7.015977 6.190125 7.090580 26 C 11.549872 10.031841 8.142271 7.333822 8.307701 27 C 12.816528 11.355734 9.378051 8.593677 9.503843 28 C 13.086122 11.800024 9.637585 8.875979 9.655245 29 C 12.122730 10.992060 8.711342 7.961908 8.634750 30 C 10.778940 9.620692 7.368782 6.586352 7.302848 31 C 14.460922 13.209718 11.011632 10.272425 11.010588 32 H 1.081240 3.138974 4.471065 5.330487 5.011761 33 H 3.155530 1.079764 2.867901 3.406310 4.212509 34 H 4.545949 3.785767 3.839035 2.805753 2.179528 35 H 6.139055 6.765141 6.222403 5.474939 3.899487 36 H 6.015256 5.294004 2.916864 2.195719 2.687377 37 H 9.699974 7.925379 6.568026 5.718726 6.870644 38 H 11.521537 9.866656 8.188860 7.384616 8.449241 39 H 13.681892 12.138971 10.259507 9.483178 10.437123 40 H 12.512419 11.531523 9.160104 8.450497 9.000637 41 H 10.077802 9.080611 6.732363 5.970401 6.563156 42 H 3.752238 3.345767 1.087464 2.180834 2.838573 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542036 5.719384 6.143391 5.516845 4.321325 23 C 6.512388 7.710768 8.310951 7.843271 6.713804 24 C 6.611912 7.705105 8.076163 7.444838 6.350592 25 C 7.918780 8.923522 9.173242 8.481604 7.461713 26 C 9.048028 10.087874 10.429742 9.805864 8.779408 27 C 10.274810 11.252451 11.502924 10.835843 9.863516 28 C 10.512683 11.390270 11.470360 10.711895 9.817415 29 C 9.563392 10.378068 10.344827 9.517396 8.662217 30 C 8.235544 9.107345 9.143176 8.333486 7.411445 31 C 11.874545 12.704440 12.722678 11.945280 11.101855 32 H 5.081241 5.343055 5.606766 5.495136 5.187852 33 H 4.344333 5.495242 6.406940 6.274906 5.289098 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966820 4.889016 4.886689 3.923042 2.705329 37 H 7.373259 8.577141 9.254763 8.856242 7.742865 38 H 9.094041 10.200925 10.680311 10.143420 9.077567 39 H 11.157494 12.158784 12.469179 11.843716 10.861386 40 H 9.974444 10.692447 10.519216 9.629874 8.862712 41 H 7.566508 8.371310 8.294832 7.413904 6.528252 42 H 4.069332 5.030815 5.122389 4.188509 2.936213 43 H 4.478738 5.719360 6.189898 5.502332 4.193154 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400888 0.000000 25 C 4.826116 3.621706 2.557840 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013641 4.416901 3.789419 2.429174 28 C 7.444938 6.358962 5.234858 4.283653 2.807575 29 C 6.491234 5.566515 4.981844 3.770189 2.428846 30 C 5.122771 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660444 7.865248 9.919533 10.075922 11.420021 33 H 4.680630 5.299905 6.649743 7.247987 8.695857 34 H 3.901139 4.643723 6.321586 6.648668 8.021567 35 H 6.056084 7.133769 9.250698 8.982382 10.017950 36 H 1.083879 2.089339 4.480786 3.885764 4.940460 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238697 4.872806 2.722864 2.752467 2.168749 39 H 8.187660 6.903824 5.070728 4.664786 3.412141 40 H 6.967701 6.204573 5.926644 4.637591 3.412105 41 H 4.488152 3.785041 4.076891 2.677504 2.150975 42 H 2.712821 3.905884 6.132446 5.934987 7.127304 43 H 2.765225 3.473873 5.222163 5.384254 6.697792 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560956 13.811469 14.033402 13.027224 11.697678 33 H 9.554627 10.907217 11.467417 10.768894 9.397697 34 H 9.037698 10.320412 10.698342 9.861112 8.512340 35 H 11.270601 12.297838 12.211711 11.069607 9.922737 36 H 6.274861 7.346707 7.334843 6.233891 4.933024 37 H 2.893757 4.230598 5.283442 5.316156 4.323857 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338681 9.488100 9.596272 8.567963 7.280276 43 H 7.717230 8.966763 9.322599 8.502568 7.175775 31 32 33 34 35 31 C 0.000000 32 H 15.394310 0.000000 33 H 12.888264 4.169710 0.000000 34 H 12.087711 5.279953 3.880087 0.000000 35 H 13.420571 6.260886 7.392811 4.274395 0.000000 36 H 8.653966 6.855793 5.464893 4.526470 5.862969 37 H 6.618841 10.758330 7.262225 7.075679 10.179814 38 H 4.588075 12.561617 9.286341 8.955177 11.550052 39 H 2.678282 14.695454 11.625207 11.135754 13.265552 40 H 2.681387 13.367438 11.395325 10.372414 11.185872 41 H 4.605842 10.951769 8.968508 7.956066 9.060858 42 H 10.920445 4.594640 3.848516 4.533210 6.157560 43 H 10.698627 5.142810 2.789339 4.530244 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633236 2.222174 0.000000 39 H 8.349044 4.673286 2.454423 0.000000 40 H 6.552863 6.340794 4.963502 4.307965 0.000000 41 H 4.120332 4.806901 4.304907 4.963067 2.480752 42 H 2.699985 7.107932 8.515306 10.422627 8.900235 43 H 3.316405 6.056014 7.685276 9.791532 9.029221 41 42 43 41 H 0.000000 42 H 6.537729 0.000000 43 H 6.659524 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101344 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1879726011 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000043 -0.000025 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2142. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2335 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 946 576. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000149 -0.000000080 -0.000000123 2 9 -0.000000560 0.000000254 0.000000251 3 9 -0.000000245 0.000000113 0.000000068 4 8 -0.000000253 0.000000045 -0.000000160 5 1 -0.000000008 0.000000138 -0.000000049 6 7 -0.000000610 0.000000327 -0.000000292 7 7 -0.000000377 0.000000353 -0.000000312 8 7 -0.000000431 0.000000194 -0.000000248 9 7 0.000000208 -0.000000191 0.000000059 10 7 0.000000884 -0.000000556 0.000000376 11 6 -0.000000539 0.000000476 -0.000000370 12 6 -0.000000216 0.000000219 -0.000000458 13 6 -0.000000268 0.000000162 -0.000000217 14 6 -0.000000144 0.000000173 -0.000000051 15 6 -0.000000254 0.000000294 0.000000114 16 6 -0.000000411 0.000000214 0.000000049 17 6 -0.000000564 0.000000089 0.000000117 18 6 -0.000000528 0.000000247 0.000000246 19 6 -0.000000301 0.000000219 0.000000394 20 6 -0.000000500 0.000000147 0.000000086 21 6 -0.000000076 -0.000000012 -0.000000008 22 6 0.000000077 0.000000057 -0.000000084 23 6 0.000000307 -0.000000103 -0.000000028 24 6 0.000000259 -0.000000178 -0.000000006 25 6 0.000000440 -0.000000288 0.000000105 26 6 0.000000589 -0.000000328 -0.000000022 27 6 0.000000694 -0.000000408 0.000000160 28 6 0.000000673 -0.000000409 0.000000224 29 6 0.000000522 -0.000000342 0.000000223 30 6 0.000000431 -0.000000314 0.000000178 31 6 0.000000802 -0.000000553 0.000000187 32 1 -0.000000669 0.000000464 -0.000000333 33 1 -0.000000284 0.000000325 -0.000000414 34 1 -0.000000361 0.000000203 0.000000049 35 1 -0.000000650 0.000000239 0.000000381 36 1 -0.000000052 0.000000021 0.000000003 37 1 0.000000402 -0.000000176 -0.000000125 38 1 0.000000593 -0.000000291 -0.000000015 39 1 0.000000799 -0.000000445 0.000000077 40 1 0.000000524 -0.000000401 0.000000308 41 1 0.000000309 -0.000000237 0.000000195 42 1 -0.000000208 0.000000167 -0.000000216 43 1 -0.000000153 0.000000172 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000884 RMS 0.000000335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000035 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 DE= 1.68D-11 DEPred=-4.41D-12 R=-3.81D+00 Trust test=-3.81D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00357 0.00417 0.00490 0.00874 Eigenvalues --- 0.01249 0.01470 0.01480 0.01625 0.01737 Eigenvalues --- 0.01760 0.01795 0.01952 0.01994 0.02014 Eigenvalues --- 0.02019 0.02060 0.02083 0.02089 0.02127 Eigenvalues --- 0.02135 0.02146 0.02160 0.02168 0.02219 Eigenvalues --- 0.02257 0.02303 0.02334 0.02419 0.02445 Eigenvalues --- 0.02533 0.03772 0.04275 0.04600 0.04941 Eigenvalues --- 0.05520 0.06309 0.06353 0.07077 0.07658 Eigenvalues --- 0.07922 0.08018 0.09483 0.12756 0.13131 Eigenvalues --- 0.15413 0.15626 0.15742 0.15965 0.15992 Eigenvalues --- 0.15997 0.16003 0.16009 0.16032 0.16150 Eigenvalues --- 0.16283 0.17288 0.19104 0.19737 0.22041 Eigenvalues --- 0.22642 0.22776 0.23059 0.23550 0.23749 Eigenvalues --- 0.23990 0.24185 0.24416 0.24672 0.24915 Eigenvalues --- 0.25051 0.25097 0.25325 0.25738 0.25810 Eigenvalues --- 0.26325 0.27809 0.31271 0.32731 0.33650 Eigenvalues --- 0.34390 0.34680 0.35016 0.35061 0.35303 Eigenvalues --- 0.35379 0.35398 0.35464 0.35562 0.35645 Eigenvalues --- 0.35927 0.35973 0.36358 0.36648 0.38884 Eigenvalues --- 0.39150 0.39976 0.40405 0.41386 0.41917 Eigenvalues --- 0.42504 0.43076 0.44143 0.44272 0.44965 Eigenvalues --- 0.45371 0.45873 0.46041 0.46116 0.48510 Eigenvalues --- 0.48657 0.49693 0.50649 0.50835 0.51136 Eigenvalues --- 0.52381 0.53125 0.53934 0.54922 0.54981 Eigenvalues --- 0.58716 0.64668 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.48551272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.62243813D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 -0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 -0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00001 -0.00001 3.13372 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 -0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00001 -0.00001 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00001 -0.00001 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00001 -0.00001 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00001 -0.00001 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00001 -0.00001 1.13144 D39 -0.04791 0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00001 0.00001 0.12320 D46 -3.01229 -0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91756 0.00000 0.00000 0.00001 0.00001 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25802 0.00000 0.00000 0.00001 0.00001 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00001 0.00001 0.00490 D79 -3.08539 0.00000 0.00000 0.00006 0.00006 -3.08533 D80 0.05601 0.00000 0.00000 0.00006 0.00006 0.05607 D81 0.06652 0.00000 0.00000 0.00006 0.00006 0.06659 D82 -3.07526 0.00000 0.00000 0.00006 0.00006 -3.07519 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00001 0.00001 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00001 -0.00001 3.13561 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-9.130259D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176948 5.324439 7.730518 2 9 0 -0.345251 7.440256 1.384813 3 9 0 2.915206 10.183507 4.809109 4 8 0 2.686207 5.923075 5.016023 5 1 0 1.735570 5.738103 4.988321 6 7 0 5.237213 6.058934 1.638492 7 7 0 4.965539 8.136523 2.516591 8 7 0 4.761333 7.181329 3.468199 9 7 0 1.864876 7.709848 8.758799 10 7 0 -0.067458 9.173208 15.990912 11 6 0 5.246105 7.410396 1.445893 12 6 0 4.925249 5.954673 2.919465 13 6 0 4.394418 7.546034 4.821063 14 6 0 2.881236 7.326786 5.120911 15 6 0 1.987800 8.114020 4.088867 16 6 0 1.181341 7.416935 3.179034 17 6 0 0.431729 8.130419 2.250209 18 6 0 0.407735 9.530778 2.237846 19 6 0 1.238087 10.190915 3.119453 20 6 0 2.023811 9.509814 4.007008 21 6 0 2.526953 7.837114 6.468036 22 6 0 2.183640 7.112163 7.598608 23 6 0 1.746369 5.482863 9.371887 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077185 6.425038 12.171950 27 6 0 0.734211 6.899689 13.431092 28 6 0 0.574093 8.280095 13.638616 29 6 0 0.763064 9.173588 12.570388 30 6 0 1.105550 8.688933 11.315390 31 6 0 0.220108 8.773630 14.936602 32 1 0 5.471138 7.870666 0.493741 33 1 0 4.806390 5.042276 3.484527 34 1 0 1.164847 6.335421 3.135098 35 1 0 -0.299283 10.040443 1.586038 36 1 0 2.527813 8.913273 6.597166 37 1 0 1.593138 4.604663 9.982462 38 1 0 1.200901 5.356293 12.036552 39 1 0 0.591019 6.210124 14.255383 40 1 0 0.640027 10.238922 12.730605 41 1 0 1.252164 9.372721 10.488036 42 1 0 4.647678 8.595007 4.955576 43 1 0 4.965726 6.936640 5.525704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148857 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967622 4.271596 0.000000 5 H 2.808127 4.495822 4.602746 0.968861 0.000000 6 N 6.856929 5.756415 5.697072 4.234832 4.856520 7 N 6.547449 5.474504 3.694543 4.042508 4.721712 8 N 5.319253 5.521299 3.770848 2.878387 3.680885 9 N 2.616281 7.702792 4.777262 4.227944 4.256876 10 N 9.385333 14.711166 11.616785 11.772604 11.666527 11 C 7.298456 5.591770 4.943122 4.637999 5.260154 12 C 5.576432 5.686852 5.049165 3.067551 3.808034 13 C 4.279905 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107424 2.355898 3.649295 2.805489 2.529657 17 C 6.399461 1.352381 4.114705 4.195803 3.862697 18 C 7.140928 2.380112 3.650323 5.091681 4.869562 19 C 6.769488 3.616913 2.380698 4.889631 4.854657 20 C 5.604047 4.095294 1.375433 3.784386 3.907923 21 C 2.833708 5.852026 2.899713 2.407747 2.687320 22 C 1.792596 6.716710 4.213033 2.887256 2.983690 23 C 1.704285 8.485258 6.654410 4.477793 4.391003 24 C 2.575613 8.616098 6.109848 4.933609 4.885113 25 C 4.012640 9.845492 7.107092 6.396307 6.324686 26 C 4.706072 10.927777 8.468520 7.351748 7.246369 27 C 6.087647 12.106622 9.480443 8.693529 8.580931 28 C 6.797843 12.316908 9.330808 9.185079 9.090564 29 C 6.343450 11.373209 8.117210 8.445871 8.380696 30 C 5.031801 10.113376 6.916668 7.059070 7.009716 31 C 8.225192 13.628958 10.574375 10.612501 10.510915 32 H 8.349006 5.899970 5.523081 5.656853 6.221217 33 H 5.002202 6.057931 5.635899 2.759795 3.489342 34 H 4.812933 2.562139 4.546849 2.454067 2.029027 35 H 8.131854 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258375 7.722367 5.253430 5.123126 38 H 4.415383 10.963259 8.858711 7.198278 7.078786 39 H 6.772996 12.963079 10.508173 9.478290 9.349398 40 H 7.177405 11.727331 8.241942 9.073487 9.022225 41 H 4.984748 9.442184 5.972713 6.625667 6.609916 42 H 4.949892 6.246050 2.355046 3.315154 4.079625 43 H 3.903547 6.753302 3.906442 2.546231 3.487001 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049654 6.982930 6.054687 0.000000 10 N 15.615062 14.420925 13.568461 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822342 14.357883 13 C 3.612551 2.446517 1.448404 4.683074 12.137609 14 C 4.391505 3.432561 2.507465 3.796571 11.413193 15 C 4.559210 3.367415 2.991258 4.689001 12.124547 16 C 4.546156 3.908553 3.599371 5.629102 12.991851 17 C 5.268578 4.541632 4.596710 6.677764 13.789253 18 C 5.978024 4.774433 5.097793 6.925451 13.765917 19 C 5.937973 4.298589 4.646773 6.192801 12.977466 20 C 5.276778 3.572259 3.634031 5.083764 12.169661 21 C 5.816521 4.652984 3.797568 2.387915 9.959984 22 C 6.779128 5.883466 4.869246 1.343458 8.930067 23 C 8.504307 8.024964 6.843122 2.312873 7.792310 24 C 8.910691 8.072547 7.028155 1.347992 6.880270 25 C 10.333881 9.380046 8.391951 2.446206 5.404211 26 C 11.331089 10.548670 9.481571 3.731058 4.842222 27 C 12.651059 11.771161 10.749710 4.874945 3.516282 28 C 13.064502 11.958464 11.053400 5.079756 2.596638 29 C 12.215786 10.946010 10.139284 4.229035 3.519907 30 C 10.845731 9.624112 8.787265 2.841011 4.844685 31 C 14.469991 13.310961 12.437138 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508633 33 H 2.151057 3.246012 2.139590 6.601999 14.043812 34 H 4.347463 4.251091 3.709613 5.831389 13.222842 35 H 6.819674 5.675314 6.109574 7.846257 14.432817 36 H 6.330604 4.816320 4.216477 2.561323 9.749125 37 H 9.220413 8.921118 7.688452 3.348636 7.728560 38 H 11.176098 10.608102 9.456432 4.089468 5.640437 39 H 13.446037 12.674647 11.605951 5.838178 3.496500 40 H 12.713826 11.289651 10.588966 4.865359 3.502268 41 H 10.255546 8.880387 8.148287 2.476050 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014385 43 H 3.994307 3.239519 2.082060 4.545990 11.826062 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254051 3.828693 2.578863 1.575779 0.000000 16 C 4.418838 4.027709 3.610650 2.582374 1.401463 17 C 4.933920 5.037211 4.759590 3.858346 2.408793 18 C 5.341632 5.801815 5.148384 4.391793 2.816040 19 C 5.157160 5.619690 4.455704 3.861218 2.411498 20 C 4.620611 4.715944 3.184164 2.596453 1.398656 21 C 5.726936 4.678436 2.506925 1.483474 2.455160 22 C 6.879211 5.545321 3.576387 2.582961 3.655182 23 C 8.876087 7.208442 5.654984 4.770615 5.906909 24 C 9.076187 7.634020 5.697121 4.821062 5.816158 25 C 10.439632 9.060363 7.015972 6.190125 7.090585 26 C 11.549854 10.031815 8.142248 7.333819 8.307714 27 C 12.816513 11.355711 9.378032 8.593675 9.503855 28 C 13.086122 11.800015 9.637582 8.875979 9.655251 29 C 12.122743 10.992066 8.711355 7.961912 8.634747 30 C 10.778953 9.620699 7.368797 6.586356 7.302844 31 C 14.460922 13.209711 11.011630 10.272426 11.010594 32 H 1.081240 3.138974 4.471065 5.330488 5.011766 33 H 3.155530 1.079764 2.867901 3.406312 4.212516 34 H 4.545949 3.785774 3.839035 2.805753 2.179528 35 H 6.139065 6.765152 6.222403 5.474939 3.899488 36 H 6.015261 5.294007 2.916865 2.195718 2.687375 37 H 9.699965 7.925366 6.568019 5.718726 6.870649 38 H 11.521505 9.866616 8.188822 7.384610 8.449259 39 H 13.681868 12.138940 10.259479 9.483175 10.437139 40 H 12.512443 11.531539 9.160129 8.450503 9.000630 41 H 10.077829 9.080632 6.732394 5.970407 6.563144 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718692 5.025344 4.291219 3.017902 22 C 4.542040 5.719389 6.143395 5.516848 4.321327 23 C 6.512397 7.710779 8.310962 7.843279 6.713809 24 C 6.611920 7.705115 8.076173 7.444846 6.350596 25 C 7.918788 8.923533 9.173254 8.481613 7.461719 26 C 9.048052 10.087907 10.429774 9.805887 8.779420 27 C 10.274832 11.252482 11.502955 10.835865 9.863528 28 C 10.512690 11.390280 11.470372 10.711905 9.817422 29 C 9.563384 10.378057 10.344818 9.517393 8.662217 30 C 8.235534 9.107331 9.143164 8.333481 7.411444 31 C 11.874552 12.704450 12.722691 11.945291 11.101862 32 H 5.081243 5.343060 5.606775 5.495147 5.187862 33 H 4.344343 5.495255 6.406952 6.274915 5.289105 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373268 8.577153 9.254775 8.856250 7.742870 38 H 9.094078 10.200976 10.680359 10.143451 9.077582 39 H 11.157526 12.158828 12.469223 11.843746 10.861401 40 H 9.974424 10.692421 10.519192 9.629860 8.862708 41 H 7.566481 8.371274 8.294798 7.413883 6.528243 42 H 4.069330 5.030812 5.122386 4.188506 2.936210 43 H 4.478740 5.719362 6.189898 5.502331 4.193152 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052307 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122776 4.178870 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642640 5.716692 4.240630 32 H 6.660446 7.865247 9.919525 10.075919 11.420019 33 H 4.680628 5.299898 6.649726 7.247973 8.695843 34 H 3.901139 4.643726 6.321594 6.648674 8.021574 35 H 6.056085 7.133774 9.250711 8.982394 10.017964 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238691 4.872802 2.722866 2.752466 2.168749 39 H 8.187656 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926641 4.637591 3.412105 41 H 4.488160 3.785045 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132441 5.934984 7.127302 43 H 2.765222 3.473865 5.222150 5.384242 6.697780 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560940 13.811456 14.033404 13.027239 11.697692 33 H 9.554597 10.907190 11.467404 10.768895 9.397699 34 H 9.037721 10.320433 10.698348 9.861101 8.512327 35 H 11.270641 12.297876 12.211726 11.069596 9.922723 36 H 6.274858 7.346705 7.334845 6.233898 4.933031 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338659 9.488082 9.596273 8.567984 7.280298 43 H 7.717193 8.966730 9.322589 8.502581 7.175790 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888251 4.169710 0.000000 34 H 12.087716 5.279951 3.880098 0.000000 35 H 13.420586 6.260895 7.392823 4.274395 0.000000 36 H 8.653969 6.855800 5.464894 4.526468 5.862968 37 H 6.618836 10.758322 7.262208 7.075687 10.179828 38 H 4.588075 12.561587 9.286296 8.955215 11.550111 39 H 2.678282 14.695433 11.625170 11.135786 13.265605 40 H 2.681387 13.367464 11.395336 10.372392 11.185842 41 H 4.605842 10.951796 8.968524 7.956037 9.060817 42 H 10.920447 4.594641 3.848516 4.533208 6.157556 43 H 10.698618 5.142810 2.789338 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633229 2.222180 0.000000 39 H 8.349040 4.673286 2.454424 0.000000 40 H 6.552873 6.340787 4.963503 4.307965 0.000000 41 H 4.120345 4.806895 4.304907 4.963067 2.480752 42 H 2.699989 7.107928 8.515266 10.422599 8.900270 43 H 3.316403 6.056002 7.685216 9.791485 9.029249 41 42 43 41 H 0.000000 42 H 6.537773 0.000000 43 H 6.659562 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876108629 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000058 0.000034 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1754 551. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2502 1748. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000000053 -0.000000143 2 9 -0.000000562 0.000000250 0.000000246 3 9 -0.000000298 0.000000133 0.000000089 4 8 -0.000000189 0.000000129 -0.000000151 5 1 -0.000000130 0.000000093 -0.000000058 6 7 -0.000000418 0.000000382 -0.000000410 7 7 -0.000000517 0.000000319 -0.000000267 8 7 -0.000000288 0.000000291 -0.000000269 9 7 0.000000178 -0.000000093 -0.000000011 10 7 0.000000892 -0.000000570 0.000000338 11 6 -0.000000580 0.000000380 -0.000000317 12 6 -0.000000463 0.000000319 -0.000000417 13 6 -0.000000211 0.000000166 -0.000000224 14 6 -0.000000152 0.000000133 -0.000000115 15 6 -0.000000315 0.000000126 0.000000058 16 6 -0.000000349 0.000000203 0.000000120 17 6 -0.000000484 0.000000212 0.000000206 18 6 -0.000000537 0.000000253 0.000000320 19 6 -0.000000466 0.000000184 0.000000236 20 6 -0.000000318 0.000000151 0.000000083 21 6 -0.000000061 0.000000074 -0.000000044 22 6 0.000000077 -0.000000044 0.000000002 23 6 0.000000300 -0.000000164 -0.000000100 24 6 0.000000353 -0.000000176 0.000000048 25 6 0.000000421 -0.000000250 0.000000072 26 6 0.000000573 -0.000000342 0.000000059 27 6 0.000000663 -0.000000367 0.000000132 28 6 0.000000670 -0.000000418 0.000000230 29 6 0.000000548 -0.000000376 0.000000279 30 6 0.000000417 -0.000000270 0.000000178 31 6 0.000000812 -0.000000548 0.000000175 32 1 -0.000000666 0.000000449 -0.000000313 33 1 -0.000000290 0.000000260 -0.000000412 34 1 -0.000000359 0.000000187 0.000000038 35 1 -0.000000607 0.000000234 0.000000398 36 1 -0.000000067 0.000000021 0.000000044 37 1 0.000000389 -0.000000205 -0.000000110 38 1 0.000000574 -0.000000324 -0.000000031 39 1 0.000000790 -0.000000459 0.000000067 40 1 0.000000537 -0.000000383 0.000000302 41 1 0.000000331 -0.000000227 0.000000194 42 1 -0.000000226 0.000000168 -0.000000191 43 1 -0.000000120 0.000000153 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000892 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000017 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 DE= -4.68D-11 DEPred=-9.13D-12 R= 5.13D+00 Trust test= 5.13D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00367 0.00410 0.00487 0.00878 Eigenvalues --- 0.01248 0.01471 0.01482 0.01624 0.01737 Eigenvalues --- 0.01761 0.01796 0.01953 0.02005 0.02016 Eigenvalues --- 0.02020 0.02065 0.02083 0.02089 0.02127 Eigenvalues --- 0.02134 0.02140 0.02160 0.02169 0.02215 Eigenvalues --- 0.02252 0.02306 0.02335 0.02420 0.02445 Eigenvalues --- 0.02533 0.03772 0.04303 0.04600 0.04945 Eigenvalues --- 0.05517 0.06346 0.06358 0.07089 0.07678 Eigenvalues --- 0.07903 0.08018 0.09503 0.12748 0.13123 Eigenvalues --- 0.15439 0.15609 0.15767 0.15965 0.15992 Eigenvalues --- 0.15997 0.16003 0.16009 0.16035 0.16147 Eigenvalues --- 0.16277 0.17245 0.19090 0.19763 0.22050 Eigenvalues --- 0.22714 0.22811 0.23075 0.23517 0.23757 Eigenvalues --- 0.23983 0.24196 0.24448 0.24652 0.24911 Eigenvalues --- 0.25052 0.25106 0.25335 0.25693 0.25799 Eigenvalues --- 0.26343 0.27815 0.31300 0.32782 0.33636 Eigenvalues --- 0.34398 0.34685 0.35019 0.35079 0.35305 Eigenvalues --- 0.35382 0.35399 0.35467 0.35564 0.35653 Eigenvalues --- 0.35928 0.35967 0.36424 0.36642 0.38907 Eigenvalues --- 0.39218 0.39913 0.40474 0.41422 0.41918 Eigenvalues --- 0.42513 0.43029 0.44143 0.44285 0.44965 Eigenvalues --- 0.45350 0.45854 0.46043 0.46111 0.48550 Eigenvalues --- 0.48662 0.49741 0.50636 0.50805 0.51125 Eigenvalues --- 0.52382 0.53131 0.53874 0.54812 0.54986 Eigenvalues --- 0.58745 0.64719 1.25648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.41504489D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.37181638D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 -0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 0.00000 0.00000 -0.00000 -0.00000 2.68544 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 -0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79791 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91755 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25803 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 -0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00000 -0.00000 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08533 -0.00000 0.00000 -0.00004 -0.00004 -3.08538 D80 0.05607 -0.00000 0.00000 -0.00004 -0.00004 0.05603 D81 0.06659 -0.00000 0.00000 -0.00005 -0.00005 0.06654 D82 -3.07519 -0.00000 0.00000 -0.00004 -0.00004 -3.07524 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13561 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.285175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176959 5.324438 7.730522 2 9 0 -0.345255 7.440231 1.384823 3 9 0 2.915195 10.183505 4.809107 4 8 0 2.686221 5.923072 5.016027 5 1 0 1.735585 5.738095 4.988325 6 7 0 5.237214 6.058954 1.638483 7 7 0 4.965532 8.136540 2.516589 8 7 0 4.761335 7.181342 3.468195 9 7 0 1.864880 7.709846 8.758800 10 7 0 -0.067461 9.173215 15.990908 11 6 0 5.246099 7.410417 1.445888 12 6 0 4.925254 5.954688 2.919456 13 6 0 4.394423 7.546041 4.821060 14 6 0 2.881242 7.326785 5.120913 15 6 0 1.987799 8.114012 4.088869 16 6 0 1.181342 7.416921 3.179040 17 6 0 0.431724 8.130399 2.250216 18 6 0 0.407721 9.530758 2.237851 19 6 0 1.238071 10.190901 3.119455 20 6 0 2.023802 9.509806 4.007008 21 6 0 2.526959 7.837112 6.468037 22 6 0 2.183648 7.112161 7.598610 23 6 0 1.746376 5.482862 9.371889 24 6 0 1.628280 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077133 6.425036 12.171938 27 6 0 0.734158 6.899688 13.431080 28 6 0 0.574090 8.280098 13.638614 29 6 0 0.763113 9.173594 12.570397 30 6 0 1.105600 8.688938 11.315400 31 6 0 0.220105 8.773635 14.936599 32 1 0 5.471127 7.870691 0.493737 33 1 0 4.806401 5.042289 3.484516 34 1 0 1.164855 6.335406 3.135105 35 1 0 -0.299302 10.040418 1.586045 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593149 4.604662 9.982465 38 1 0 1.200805 5.356287 12.036532 39 1 0 0.590924 6.210121 14.255362 40 1 0 0.640115 10.238932 12.730622 41 1 0 1.252253 9.372727 10.488055 42 1 0 4.647677 8.595015 4.955575 43 1 0 4.965735 6.936648 5.525698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148849 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271596 0.000000 5 H 2.808125 4.495819 4.602746 0.968861 0.000000 6 N 6.856938 5.756407 5.697065 4.234835 4.856521 7 N 6.547454 5.474504 3.694535 4.042510 4.721713 8 N 5.319259 5.521297 3.770844 2.878389 3.680885 9 N 2.616280 7.702787 4.777261 4.227944 4.256876 10 N 9.385334 14.711157 11.616781 11.772604 11.666527 11 C 7.298462 5.591767 4.943114 4.638002 5.260155 12 C 5.576441 5.686844 5.049160 3.067553 3.808033 13 C 4.279910 5.855209 3.023983 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552962 16 C 5.107419 2.355898 3.649295 2.805488 2.529655 17 C 6.399454 1.352381 4.114705 4.195802 3.862695 18 C 7.140921 2.380112 3.650323 5.091681 4.869560 19 C 6.769484 3.616913 2.380698 4.889630 4.854655 20 C 5.604045 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687321 22 C 1.792596 6.716706 4.213033 2.887256 2.983690 23 C 1.704285 8.485248 6.654410 4.477793 4.391001 24 C 2.575613 8.616089 6.109847 4.933609 4.885112 25 C 4.012640 9.845483 7.107091 6.396307 6.324685 26 C 4.706072 10.927748 8.468522 7.351748 7.246361 27 C 6.087648 12.106595 9.480443 8.693529 8.580924 28 C 6.797844 12.316898 9.330806 9.185079 9.090564 29 C 6.343450 11.373219 8.117205 8.445872 8.380702 30 C 5.031802 10.113388 6.916663 7.059071 7.009724 31 C 8.225193 13.628949 10.574372 10.612501 10.510915 32 H 8.349012 5.899969 5.523071 5.656857 6.221219 33 H 5.002213 6.057920 5.635895 2.759795 3.489341 34 H 4.812927 2.562139 4.546849 2.454066 2.029024 35 H 8.131847 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131307 2.227267 3.386206 3.646608 37 H 2.435192 9.258364 7.722366 5.253429 5.123123 38 H 4.415384 10.963213 8.858716 7.198278 7.078770 39 H 6.772996 12.963039 10.508175 9.478289 9.349386 40 H 7.177405 11.727355 8.241933 9.073487 9.022236 41 H 4.984749 9.442215 5.972704 6.625668 6.609931 42 H 4.949894 6.246052 2.355047 3.315154 4.079625 43 H 3.903555 6.753300 3.906444 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982930 6.054689 0.000000 10 N 15.615066 14.420922 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585217 12 C 1.322529 2.219099 1.353759 6.822346 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432560 2.507464 3.796571 11.413192 15 C 4.559205 3.367412 2.991255 4.688999 12.124543 16 C 4.546150 3.908553 3.599369 5.629099 12.991845 17 C 5.268570 4.541631 4.596706 6.677759 13.789245 18 C 5.978015 4.774430 5.097789 6.925446 13.765907 19 C 5.937963 4.298583 4.646768 6.192797 12.977457 20 C 5.276770 3.572252 3.634027 5.083762 12.169656 21 C 5.816521 4.652982 3.797568 2.387915 9.959983 22 C 6.779131 5.883466 4.869249 1.343458 8.930067 23 C 8.504316 8.024968 6.843129 2.312873 7.792312 24 C 8.910698 8.072549 7.028160 1.347992 6.880270 25 C 10.333888 9.380047 8.391956 2.446205 5.404211 26 C 11.331106 10.548681 9.481587 3.731059 4.842222 27 C 12.651075 11.771170 10.749724 4.874945 3.516282 28 C 13.064507 11.958462 11.053403 5.079756 2.596638 29 C 12.215781 10.945998 10.139277 4.229034 3.519907 30 C 10.845726 9.624101 8.787257 2.841009 4.844684 31 C 14.469995 13.310959 12.437140 6.480905 1.163583 32 H 2.155818 2.101959 3.134710 9.018988 16.508630 33 H 2.151057 3.246012 2.139590 6.602006 14.043822 34 H 4.347460 4.251093 3.709612 5.831386 13.222838 35 H 6.819664 5.675310 6.109570 7.846252 14.432806 36 H 6.330601 4.816316 4.216474 2.561322 9.749123 37 H 9.220423 8.921123 7.688459 3.348636 7.728563 38 H 11.176125 10.608124 9.456458 4.089471 5.640437 39 H 13.446058 12.674663 11.605971 5.838179 3.496500 40 H 12.713814 11.289631 10.588950 4.865357 3.502268 41 H 10.255532 8.880365 8.148267 2.476047 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014383 43 H 3.994307 3.239519 2.082060 4.545996 11.826069 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254047 3.828688 2.578862 1.575780 0.000000 16 C 4.418835 4.027702 3.610649 2.582374 1.401463 17 C 4.933916 5.037203 4.759590 3.858346 2.408793 18 C 5.341624 5.801807 5.148384 4.391793 2.816040 19 C 5.157151 5.619681 4.455704 3.861218 2.411498 20 C 4.620603 4.715936 3.184163 2.596453 1.398656 21 C 5.726934 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545325 3.576389 2.582961 3.655180 23 C 8.876093 7.208452 5.654989 4.770616 5.906906 24 C 9.076191 7.634027 5.697126 4.821063 5.816155 25 C 10.439635 9.060371 7.015976 6.190125 7.090581 26 C 11.549867 10.031834 8.142265 7.333821 8.307705 27 C 12.816524 11.355728 9.378046 8.593676 9.503847 28 C 13.086122 11.800022 9.637584 8.875979 9.655247 29 C 12.122734 10.992063 8.711347 7.961909 8.634749 30 C 10.778944 9.620694 7.368787 6.586353 7.302847 31 C 14.460922 13.209717 11.011632 10.272426 11.010590 32 H 1.081240 3.138974 4.471065 5.330487 5.011762 33 H 3.155530 1.079764 2.867901 3.406311 4.212511 34 H 4.545949 3.785769 3.839035 2.805753 2.179528 35 H 6.139057 6.765143 6.222403 5.474939 3.899487 36 H 6.015257 5.294005 2.916864 2.195719 2.687376 37 H 9.699972 7.925376 6.568024 5.718726 6.870645 38 H 11.521528 9.866645 8.188849 7.384614 8.449246 39 H 13.681885 12.138963 10.259499 9.483177 10.437127 40 H 12.512426 11.531528 9.160112 8.450499 9.000635 41 H 10.077810 9.080618 6.732372 5.970402 6.563153 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291219 3.017902 22 C 4.542037 5.719385 6.143392 5.516846 4.321326 23 C 6.512390 7.710771 8.310953 7.843273 6.713806 24 C 6.611914 7.705108 8.076166 7.444841 6.350593 25 C 7.918782 8.923525 9.173245 8.481606 7.461715 26 C 9.048034 10.087883 10.429751 9.805871 8.779412 27 C 10.274816 11.252459 11.502932 10.835849 9.863520 28 C 10.512684 11.390272 11.470363 10.711898 9.817417 29 C 9.563389 10.378064 10.344824 9.517395 8.662217 30 C 8.235541 9.107340 9.143172 8.333484 7.411445 31 C 11.874546 12.704442 12.722682 11.945283 11.101857 32 H 5.081241 5.343056 5.606767 5.495138 5.187854 33 H 4.344335 5.495245 6.406942 6.274907 5.289099 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886688 3.923042 2.705329 37 H 7.373261 8.577144 9.254766 8.856244 7.742867 38 H 9.094051 10.200940 10.680325 10.143429 9.077571 39 H 11.157503 12.158797 12.469192 11.843725 10.861390 40 H 9.974437 10.692439 10.519209 9.629870 8.862711 41 H 7.566499 8.371299 8.294822 7.413898 6.528250 42 H 4.069332 5.030815 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052309 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234857 4.283653 2.807575 29 C 6.491235 5.566515 4.981844 3.770189 2.428846 30 C 5.122773 4.178868 3.803518 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660444 7.865247 9.919531 10.075921 11.420020 33 H 4.680630 5.299904 6.649739 7.247984 8.695854 34 H 3.901139 4.643724 6.321588 6.648669 8.021568 35 H 6.056084 7.133770 9.250702 8.982385 10.017954 36 H 1.083879 2.089339 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238695 4.872805 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664785 3.412141 40 H 6.967703 6.204573 5.926643 4.637591 3.412105 41 H 4.488155 3.785042 4.076890 2.677504 2.150975 42 H 2.712821 3.905884 6.132444 5.934986 7.127303 43 H 2.765225 3.473871 5.222160 5.384251 6.697789 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560951 13.811465 14.033403 13.027229 11.697682 33 H 9.554619 10.907210 11.467414 10.768895 9.397698 34 H 9.037704 10.320417 10.698343 9.861108 8.512335 35 H 11.270612 12.297849 12.211715 11.069603 9.922732 36 H 6.274861 7.346706 7.334844 6.233893 4.933026 37 H 2.893757 4.230598 5.283441 5.316154 4.323856 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338674 9.488095 9.596272 8.567970 7.280282 43 H 7.717220 8.966754 9.322597 8.502573 7.175780 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888261 4.169710 0.000000 34 H 12.087712 5.279953 3.880090 0.000000 35 H 13.420575 6.260887 7.392814 4.274395 0.000000 36 H 8.653967 6.855795 5.464894 4.526470 5.862969 37 H 6.618839 10.758328 7.262221 7.075680 10.179818 38 H 4.588075 12.561608 9.286329 8.955187 11.550069 39 H 2.678282 14.695448 11.625197 11.135762 13.265567 40 H 2.681387 13.367446 11.395329 10.372406 11.185862 41 H 4.605842 10.951777 8.968513 7.956056 9.060846 42 H 10.920445 4.594640 3.848516 4.533210 6.157559 43 H 10.698625 5.142810 2.789339 4.530245 7.271511 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633234 2.222176 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552866 6.340792 4.963502 4.307965 0.000000 41 H 4.120336 4.806899 4.304907 4.963067 2.480752 42 H 2.699986 7.107931 8.515294 10.422619 8.900245 43 H 3.316405 6.056011 7.685259 9.791519 9.029230 41 42 43 41 H 0.000000 42 H 6.537742 0.000000 43 H 6.659536 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101344 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1879234657 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000041 -0.000024 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1779. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2165 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2850 1271. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000150 -0.000000068 -0.000000128 2 9 -0.000000545 0.000000270 0.000000270 3 9 -0.000000197 0.000000167 0.000000109 4 8 -0.000000209 0.000000089 -0.000000147 5 1 -0.000000066 0.000000117 -0.000000056 6 7 -0.000000578 0.000000367 -0.000000395 7 7 -0.000000399 0.000000270 -0.000000264 8 7 -0.000000419 0.000000258 -0.000000251 9 7 0.000000216 -0.000000140 0.000000028 10 7 0.000000889 -0.000000565 0.000000356 11 6 -0.000000539 0.000000455 -0.000000371 12 6 -0.000000252 0.000000292 -0.000000381 13 6 -0.000000255 0.000000148 -0.000000258 14 6 -0.000000143 0.000000192 -0.000000064 15 6 -0.000000289 0.000000164 0.000000077 16 6 -0.000000408 0.000000241 0.000000046 17 6 -0.000000515 0.000000189 0.000000173 18 6 -0.000000512 0.000000209 0.000000276 19 6 -0.000000422 0.000000183 0.000000261 20 6 -0.000000504 0.000000129 0.000000095 21 6 -0.000000061 -0.000000025 -0.000000036 22 6 0.000000071 0.000000028 -0.000000059 23 6 0.000000313 -0.000000150 -0.000000050 24 6 0.000000254 -0.000000173 0.000000006 25 6 0.000000442 -0.000000273 0.000000103 26 6 0.000000575 -0.000000344 0.000000025 27 6 0.000000691 -0.000000376 0.000000154 28 6 0.000000669 -0.000000418 0.000000241 29 6 0.000000519 -0.000000360 0.000000253 30 6 0.000000434 -0.000000283 0.000000168 31 6 0.000000803 -0.000000548 0.000000186 32 1 -0.000000668 0.000000457 -0.000000330 33 1 -0.000000288 0.000000278 -0.000000400 34 1 -0.000000361 0.000000216 0.000000044 35 1 -0.000000619 0.000000226 0.000000407 36 1 -0.000000056 0.000000030 0.000000016 37 1 0.000000399 -0.000000196 -0.000000109 38 1 0.000000593 -0.000000310 -0.000000027 39 1 0.000000797 -0.000000452 0.000000071 40 1 0.000000528 -0.000000391 0.000000303 41 1 0.000000315 -0.000000234 0.000000187 42 1 -0.000000209 0.000000165 -0.000000210 43 1 -0.000000144 0.000000165 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000889 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000023 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 DE= 2.32D-11 DEPred=-4.29D-12 R=-5.41D+00 Trust test=-5.41D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00360 0.00417 0.00485 0.00871 Eigenvalues --- 0.01251 0.01470 0.01481 0.01625 0.01737 Eigenvalues --- 0.01760 0.01797 0.01953 0.02000 0.02015 Eigenvalues --- 0.02019 0.02061 0.02083 0.02089 0.02127 Eigenvalues --- 0.02135 0.02145 0.02160 0.02169 0.02223 Eigenvalues --- 0.02257 0.02305 0.02337 0.02419 0.02446 Eigenvalues --- 0.02534 0.03795 0.04296 0.04601 0.04942 Eigenvalues --- 0.05518 0.06315 0.06349 0.07080 0.07668 Eigenvalues --- 0.07914 0.08018 0.09490 0.12744 0.13131 Eigenvalues --- 0.15415 0.15614 0.15751 0.15965 0.15992 Eigenvalues --- 0.15996 0.16004 0.16009 0.16034 0.16147 Eigenvalues --- 0.16278 0.17299 0.19119 0.19740 0.22045 Eigenvalues --- 0.22658 0.22785 0.23063 0.23511 0.23748 Eigenvalues --- 0.23986 0.24204 0.24426 0.24656 0.24915 Eigenvalues --- 0.25052 0.25102 0.25340 0.25744 0.25815 Eigenvalues --- 0.26327 0.27837 0.31252 0.32751 0.33652 Eigenvalues --- 0.34395 0.34689 0.35020 0.35083 0.35303 Eigenvalues --- 0.35384 0.35400 0.35470 0.35564 0.35655 Eigenvalues --- 0.35930 0.35969 0.36354 0.36642 0.38911 Eigenvalues --- 0.39193 0.39892 0.40494 0.41437 0.41918 Eigenvalues --- 0.42476 0.42979 0.44143 0.44270 0.44965 Eigenvalues --- 0.45359 0.45866 0.46043 0.46112 0.48539 Eigenvalues --- 0.48704 0.49719 0.50633 0.50794 0.51110 Eigenvalues --- 0.52396 0.53161 0.53901 0.54784 0.54996 Eigenvalues --- 0.58728 0.64687 1.25650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.11866201D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.64952719D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 -0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 -0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 -0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09034 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 -0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25803 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00000 0.00000 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08538 0.00000 0.00000 0.00004 0.00004 -3.08534 D80 0.05603 0.00000 0.00000 0.00004 0.00004 0.05607 D81 0.06654 0.00000 0.00000 0.00004 0.00004 0.06658 D82 -3.07524 0.00000 0.00000 0.00004 0.00004 -3.07520 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.674389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176950 5.324439 7.730519 2 9 0 -0.345252 7.440254 1.384815 3 9 0 2.915206 10.183507 4.809109 4 8 0 2.686209 5.923074 5.016024 5 1 0 1.735573 5.738102 4.988322 6 7 0 5.237213 6.058937 1.638490 7 7 0 4.965537 8.136525 2.516590 8 7 0 4.761333 7.181331 3.468198 9 7 0 1.864877 7.709847 8.758799 10 7 0 -0.067459 9.173209 15.990910 11 6 0 5.246104 7.410399 1.445891 12 6 0 4.925250 5.954675 2.919463 13 6 0 4.394420 7.546034 4.821062 14 6 0 2.881237 7.326786 5.120911 15 6 0 1.987800 8.114019 4.088867 16 6 0 1.181341 7.416934 3.179035 17 6 0 0.431728 8.130416 2.250211 18 6 0 0.407733 9.530776 2.237848 19 6 0 1.238085 10.190914 3.119455 20 6 0 2.023810 9.509813 4.007009 21 6 0 2.526955 7.837113 6.468036 22 6 0 2.183642 7.112162 7.598608 23 6 0 1.746369 5.482863 9.371887 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077178 6.425038 12.171948 27 6 0 0.734204 6.899689 13.431091 28 6 0 0.574092 8.280096 13.638616 29 6 0 0.763069 9.173589 12.570389 30 6 0 1.105556 8.688934 11.315391 31 6 0 0.220107 8.773631 14.936601 32 1 0 5.471136 7.870669 0.493740 33 1 0 4.806393 5.042277 3.484525 34 1 0 1.164848 6.335419 3.135099 35 1 0 -0.299287 10.040440 1.586041 36 1 0 2.527815 8.913273 6.597166 37 1 0 1.593139 4.604663 9.982462 38 1 0 1.200889 5.356292 12.036550 39 1 0 0.591007 6.210125 14.255380 40 1 0 0.640037 10.238924 12.730606 41 1 0 1.252175 9.372722 10.488038 42 1 0 4.647679 8.595008 4.955575 43 1 0 4.965728 6.936640 5.525703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148855 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967622 4.271596 0.000000 5 H 2.808127 4.495822 4.602746 0.968861 0.000000 6 N 6.856931 5.756414 5.697071 4.234833 4.856520 7 N 6.547450 5.474504 3.694541 4.042508 4.721712 8 N 5.319254 5.521299 3.770847 2.878387 3.680885 9 N 2.616281 7.702791 4.777262 4.227944 4.256876 10 N 9.385333 14.711163 11.616784 11.772604 11.666527 11 C 7.298457 5.591769 4.943121 4.637999 5.260154 12 C 5.576434 5.686852 5.049164 3.067551 3.808034 13 C 4.279906 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107423 2.355898 3.649295 2.805489 2.529657 17 C 6.399459 1.352381 4.114705 4.195803 3.862697 18 C 7.140926 2.380112 3.650323 5.091681 4.869562 19 C 6.769487 3.616913 2.380698 4.889631 4.854656 20 C 5.604047 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852026 2.899713 2.407747 2.687320 22 C 1.792596 6.716709 4.213033 2.887256 2.983690 23 C 1.704285 8.485256 6.654410 4.477793 4.391003 24 C 2.575613 8.616096 6.109847 4.933609 4.885113 25 C 4.012640 9.845490 7.107092 6.396307 6.324686 26 C 4.706072 10.927772 8.468520 7.351749 7.246368 27 C 6.087647 12.106617 9.480443 8.693529 8.580931 28 C 6.797843 12.316905 9.330808 9.185079 9.090564 29 C 6.343450 11.373209 8.117209 8.445871 8.380696 30 C 5.031801 10.113376 6.916667 7.059070 7.009717 31 C 8.225192 13.628955 10.574375 10.612501 10.510915 32 H 8.349007 5.899970 5.523079 5.656854 6.221217 33 H 5.002204 6.057930 5.635898 2.759795 3.489343 34 H 4.812932 2.562139 4.546849 2.454067 2.029026 35 H 8.131852 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258373 7.722367 5.253430 5.123125 38 H 4.415384 10.963252 8.858712 7.198278 7.078784 39 H 6.772996 12.963072 10.508174 9.478290 9.349396 40 H 7.177405 11.727332 8.241940 9.073487 9.022226 41 H 4.984748 9.442186 5.972711 6.625667 6.609918 42 H 4.949892 6.246050 2.355046 3.315154 4.079625 43 H 3.903548 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049655 6.982930 6.054688 0.000000 10 N 15.615063 14.420925 13.568461 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822343 14.357885 13 C 3.612551 2.446517 1.448404 4.683075 12.137610 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559210 3.367415 2.991258 4.689000 12.124545 16 C 4.546156 3.908553 3.599371 5.629101 12.991849 17 C 5.268578 4.541632 4.596709 6.677762 13.789250 18 C 5.978024 4.774433 5.097792 6.925449 13.765914 19 C 5.937972 4.298588 4.646772 6.192799 12.977463 20 C 5.276778 3.572258 3.634031 5.083763 12.169659 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779129 5.883466 4.869247 1.343458 8.930067 23 C 8.504309 8.024965 6.843124 2.312873 7.792311 24 C 8.910693 8.072547 7.028156 1.347992 6.880270 25 C 10.333883 9.380047 8.391952 2.446206 5.404211 26 C 11.331092 10.548671 9.481574 3.731058 4.842222 27 C 12.651062 11.771163 10.749713 4.874945 3.516282 28 C 13.064503 11.958464 11.053401 5.079756 2.596638 29 C 12.215786 10.946008 10.139284 4.229035 3.519907 30 C 10.845731 9.624111 8.787264 2.841011 4.844684 31 C 14.469992 13.310961 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602000 14.043814 34 H 4.347463 4.251091 3.709613 5.831388 13.222841 35 H 6.819673 5.675314 6.109574 7.846255 14.432813 36 H 6.330604 4.816319 4.216476 2.561323 9.749125 37 H 9.220415 8.921119 7.688453 3.348636 7.728561 38 H 11.176102 10.608106 9.456436 4.089468 5.640437 39 H 13.446040 12.674649 11.605954 5.838178 3.496500 40 H 12.713825 11.289648 10.588964 4.865359 3.502268 41 H 10.255544 8.880384 8.148285 2.476050 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014385 43 H 3.994307 3.239519 2.082060 4.545991 11.826064 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828693 2.578863 1.575779 0.000000 16 C 4.418838 4.027708 3.610650 2.582374 1.401463 17 C 4.933920 5.037210 4.759590 3.858346 2.408793 18 C 5.341631 5.801815 5.148384 4.391793 2.816040 19 C 5.157159 5.619689 4.455705 3.861218 2.411498 20 C 4.620610 4.715943 3.184164 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545322 3.576387 2.582961 3.655182 23 C 8.876088 7.208444 5.654985 4.770616 5.906909 24 C 9.076188 7.634022 5.697122 4.821063 5.816157 25 C 10.439633 9.060365 7.015973 6.190125 7.090584 26 C 11.549856 10.031819 8.142251 7.333819 8.307712 27 C 12.816515 11.355714 9.378035 8.593675 9.503854 28 C 13.086122 11.800017 9.637583 8.875979 9.655249 29 C 12.122742 10.992066 8.711355 7.961911 8.634747 30 C 10.778952 9.620699 7.368796 6.586355 7.302844 31 C 14.460923 13.209712 11.011630 10.272426 11.010592 32 H 1.081240 3.138974 4.471065 5.330487 5.011765 33 H 3.155530 1.079764 2.867901 3.406312 4.212516 34 H 4.545949 3.785775 3.839035 2.805753 2.179528 35 H 6.139064 6.765152 6.222403 5.474939 3.899488 36 H 6.015261 5.294007 2.916865 2.195718 2.687375 37 H 9.699966 7.925368 6.568020 5.718726 6.870648 38 H 11.521509 9.866621 8.188826 7.384611 8.449257 39 H 13.681871 12.138943 10.259482 9.483176 10.437137 40 H 12.512441 11.531538 9.160127 8.450502 9.000629 41 H 10.077827 9.080631 6.732392 5.970406 6.563144 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542039 5.719388 6.143394 5.516847 4.321327 23 C 6.512396 7.710777 8.310960 7.843278 6.713808 24 C 6.611918 7.705113 8.076171 7.444844 6.350595 25 C 7.918786 8.923531 9.173251 8.481611 7.461718 26 C 9.048049 10.087903 10.429770 9.805884 8.779418 27 C 10.274829 11.252478 11.502951 10.835861 9.863526 28 C 10.512688 11.390278 11.470369 10.711903 9.817420 29 C 9.563384 10.378057 10.344817 9.517392 8.662216 30 C 8.235534 9.107331 9.143163 8.333480 7.411443 31 C 11.874550 12.704448 12.722688 11.945288 11.101860 32 H 5.081243 5.343060 5.606774 5.495146 5.187861 33 H 4.344343 5.495254 6.406951 6.274915 5.289105 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373267 8.577151 9.254773 8.856248 7.742869 38 H 9.094074 10.200971 10.680354 10.143448 9.077580 39 H 11.157522 12.158823 12.469218 11.843742 10.861399 40 H 9.974424 10.692421 10.519192 9.629860 8.862707 41 H 7.566482 8.371275 8.294799 7.413883 6.528243 42 H 4.069330 5.030813 5.122386 4.188507 2.936211 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178870 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642640 5.716692 4.240630 32 H 6.660446 7.865247 9.919526 10.075919 11.420019 33 H 4.680629 5.299899 6.649729 7.247976 8.695845 34 H 3.901139 4.643725 6.321593 6.648673 8.021572 35 H 6.056085 7.133773 9.250709 8.982391 10.017961 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943703 38 H 6.238692 4.872803 2.722866 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926642 4.637591 3.412105 41 H 4.488159 3.785045 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132442 5.934985 7.127303 43 H 2.765223 3.473866 5.222152 5.384244 6.697782 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560942 13.811458 14.033404 13.027238 11.697691 33 H 9.554601 10.907194 11.467406 10.768896 9.397700 34 H 9.037719 10.320431 10.698346 9.861101 8.512327 35 H 11.270635 12.297871 12.211722 11.069595 9.922722 36 H 6.274859 7.346705 7.334845 6.233897 4.933031 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338662 9.488084 9.596274 8.567983 7.280296 43 H 7.717197 8.966734 9.322591 8.502581 7.175789 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888253 4.169710 0.000000 34 H 12.087715 5.279951 3.880098 0.000000 35 H 13.420582 6.260895 7.392823 4.274395 0.000000 36 H 8.653969 6.855799 5.464894 4.526468 5.862967 37 H 6.618837 10.758323 7.262210 7.075686 10.179825 38 H 4.588075 12.561591 9.286301 8.955211 11.550104 39 H 2.678282 14.695435 11.625174 11.135782 13.265598 40 H 2.681387 13.367462 11.395336 10.372392 11.185842 41 H 4.605842 10.951794 8.968523 7.956038 9.060819 42 H 10.920447 4.594641 3.848516 4.533209 6.157557 43 H 10.698619 5.142810 2.789338 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633229 2.222180 0.000000 39 H 8.349040 4.673286 2.454423 0.000000 40 H 6.552872 6.340788 4.963502 4.307965 0.000000 41 H 4.120344 4.806896 4.304907 4.963067 2.480752 42 H 2.699988 7.107929 8.515270 10.422602 8.900267 43 H 3.316404 6.056004 7.685222 9.791490 9.029248 41 42 43 41 H 0.000000 42 H 6.537769 0.000000 43 H 6.659560 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876595665 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000036 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1322. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1962 48. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1322. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1974 1867. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000145 -0.000000050 -0.000000143 2 9 -0.000000560 0.000000250 0.000000249 3 9 -0.000000255 0.000000173 0.000000123 4 8 -0.000000163 0.000000134 -0.000000156 5 1 -0.000000156 0.000000089 -0.000000058 6 7 -0.000000431 0.000000408 -0.000000441 7 7 -0.000000516 0.000000304 -0.000000232 8 7 -0.000000298 0.000000323 -0.000000296 9 7 0.000000176 -0.000000090 0.000000010 10 7 0.000000895 -0.000000580 0.000000312 11 6 -0.000000572 0.000000356 -0.000000316 12 6 -0.000000452 0.000000316 -0.000000373 13 6 -0.000000199 0.000000164 -0.000000254 14 6 -0.000000153 0.000000134 -0.000000120 15 6 -0.000000309 0.000000080 0.000000057 16 6 -0.000000360 0.000000190 0.000000111 17 6 -0.000000479 0.000000247 0.000000219 18 6 -0.000000535 0.000000248 0.000000317 19 6 -0.000000500 0.000000177 0.000000201 20 6 -0.000000351 0.000000145 0.000000064 21 6 -0.000000058 0.000000066 -0.000000042 22 6 0.000000073 -0.000000060 0.000000014 23 6 0.000000300 -0.000000163 -0.000000088 24 6 0.000000354 -0.000000182 0.000000024 25 6 0.000000423 -0.000000257 0.000000074 26 6 0.000000571 -0.000000342 0.000000053 27 6 0.000000672 -0.000000414 0.000000105 28 6 0.000000670 -0.000000427 0.000000215 29 6 0.000000558 -0.000000358 0.000000239 30 6 0.000000424 -0.000000270 0.000000162 31 6 0.000000794 -0.000000508 0.000000275 32 1 -0.000000668 0.000000450 -0.000000311 33 1 -0.000000288 0.000000248 -0.000000415 34 1 -0.000000355 0.000000190 0.000000037 35 1 -0.000000596 0.000000232 0.000000406 36 1 -0.000000069 0.000000033 0.000000048 37 1 0.000000389 -0.000000193 -0.000000114 38 1 0.000000574 -0.000000321 -0.000000032 39 1 0.000000785 -0.000000465 0.000000079 40 1 0.000000536 -0.000000367 0.000000308 41 1 0.000000332 -0.000000228 0.000000198 42 1 -0.000000230 0.000000172 -0.000000190 43 1 -0.000000120 0.000000151 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000895 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000017 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= -2.77D-11 DEPred=-3.67D-12 R= 7.55D+00 Trust test= 7.55D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00373 0.00411 0.00480 0.00878 Eigenvalues --- 0.01250 0.01471 0.01482 0.01624 0.01738 Eigenvalues --- 0.01761 0.01801 0.01954 0.02007 0.02016 Eigenvalues --- 0.02020 0.02068 0.02084 0.02090 0.02127 Eigenvalues --- 0.02134 0.02139 0.02160 0.02170 0.02220 Eigenvalues --- 0.02252 0.02307 0.02341 0.02420 0.02446 Eigenvalues --- 0.02534 0.03794 0.04320 0.04602 0.04946 Eigenvalues --- 0.05517 0.06341 0.06369 0.07094 0.07689 Eigenvalues --- 0.07908 0.08018 0.09508 0.12739 0.13133 Eigenvalues --- 0.15451 0.15588 0.15768 0.15962 0.15992 Eigenvalues --- 0.15995 0.16004 0.16009 0.16036 0.16144 Eigenvalues --- 0.16273 0.17256 0.19112 0.19790 0.22051 Eigenvalues --- 0.22715 0.22803 0.23076 0.23468 0.23753 Eigenvalues --- 0.23980 0.24211 0.24450 0.24648 0.24912 Eigenvalues --- 0.25053 0.25107 0.25348 0.25700 0.25802 Eigenvalues --- 0.26342 0.27852 0.31283 0.32784 0.33651 Eigenvalues --- 0.34401 0.34697 0.35020 0.35089 0.35305 Eigenvalues --- 0.35380 0.35399 0.35470 0.35567 0.35655 Eigenvalues --- 0.35933 0.35966 0.36429 0.36651 0.38929 Eigenvalues --- 0.39239 0.39858 0.40460 0.41438 0.41918 Eigenvalues --- 0.42479 0.42950 0.44136 0.44328 0.44975 Eigenvalues --- 0.45336 0.45857 0.46046 0.46113 0.48570 Eigenvalues --- 0.48718 0.49765 0.50612 0.50745 0.51118 Eigenvalues --- 0.52396 0.53183 0.53814 0.54695 0.54990 Eigenvalues --- 0.58750 0.64741 1.25624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.43821114D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.05417471D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65640 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03707 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 0.00001 0.00001 3.13373 D5 -2.91543 -0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00001 -0.00001 -1.91756 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 -0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08534 -0.00000 0.00000 -0.00006 -0.00006 -3.08539 D80 0.05607 -0.00000 0.00000 -0.00006 -0.00006 0.05601 D81 0.06658 -0.00000 0.00000 -0.00006 -0.00006 0.06652 D82 -3.07520 -0.00000 0.00000 -0.00006 -0.00006 -3.07526 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00001 -0.00001 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00001 0.00001 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.410391D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176964 5.324437 7.730523 2 9 0 -0.345255 7.440221 1.384825 3 9 0 2.915189 10.183506 4.809106 4 8 0 2.686226 5.923072 5.016028 5 1 0 1.735590 5.738093 4.988326 6 7 0 5.237214 6.058961 1.638481 7 7 0 4.965531 8.136545 2.516588 8 7 0 4.761335 7.181347 3.468194 9 7 0 1.864882 7.709846 8.758800 10 7 0 -0.067461 9.173217 15.990907 11 6 0 5.246098 7.410424 1.445886 12 6 0 4.925255 5.954693 2.919454 13 6 0 4.394423 7.546044 4.821060 14 6 0 2.881244 7.326784 5.120913 15 6 0 1.987798 8.114009 4.088870 16 6 0 1.181343 7.416916 3.179041 17 6 0 0.431722 8.130391 2.250217 18 6 0 0.407716 9.530750 2.237852 19 6 0 1.238064 10.190896 3.119455 20 6 0 2.023798 9.509803 4.007008 21 6 0 2.526961 7.837112 6.468038 22 6 0 2.183651 7.112161 7.598611 23 6 0 1.746379 5.482861 9.371890 24 6 0 1.628281 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077112 6.425034 12.171934 27 6 0 0.734137 6.899687 13.431075 28 6 0 0.574090 8.280100 13.638614 29 6 0 0.763133 9.173596 12.570401 30 6 0 1.105619 8.688939 11.315405 31 6 0 0.220105 8.773637 14.936598 32 1 0 5.471125 7.870698 0.493736 33 1 0 4.806404 5.042293 3.484513 34 1 0 1.164859 6.335401 3.135106 35 1 0 -0.299309 10.040408 1.586046 36 1 0 2.527815 8.913272 6.597168 37 1 0 1.593154 4.604661 9.982466 38 1 0 1.200768 5.356284 12.036525 39 1 0 0.590888 6.210120 14.255353 40 1 0 0.640151 10.238935 12.730629 41 1 0 1.252288 9.372730 10.488063 42 1 0 4.647675 8.595019 4.955575 43 1 0 4.965738 6.936652 5.525697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148847 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495818 4.602746 0.968861 0.000000 6 N 6.856941 5.756404 5.697064 4.234836 4.856520 7 N 6.547456 5.474505 3.694535 4.042512 4.721714 8 N 5.319261 5.521296 3.770843 2.878390 3.680885 9 N 2.616280 7.702786 4.777261 4.227944 4.256877 10 N 9.385334 14.711155 11.616779 11.772604 11.666528 11 C 7.298464 5.591766 4.943113 4.638003 5.260155 12 C 5.576443 5.686841 5.049159 3.067552 3.808032 13 C 4.279911 5.855208 3.023984 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552961 16 C 5.107418 2.355898 3.649295 2.805488 2.529654 17 C 6.399453 1.352381 4.114705 4.195802 3.862694 18 C 7.140920 2.380112 3.650323 5.091681 4.869559 19 C 6.769483 3.616913 2.380698 4.889630 4.854654 20 C 5.604044 4.095294 1.375433 3.784386 3.907921 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983690 23 C 1.704285 8.485246 6.654410 4.477793 4.391001 24 C 2.575613 8.616088 6.109847 4.933609 4.885112 25 C 4.012641 9.845481 7.107090 6.396307 6.324686 26 C 4.706073 10.927738 8.468522 7.351748 7.246358 27 C 6.087648 12.106586 9.480443 8.693529 8.580922 28 C 6.797844 12.316897 9.330804 9.185079 9.090565 29 C 6.343451 11.373225 8.117202 8.445872 8.380706 30 C 5.031802 10.113395 6.916661 7.059071 7.009728 31 C 8.225193 13.628947 10.574370 10.612501 10.510916 32 H 8.349014 5.899969 5.523070 5.656858 6.221219 33 H 5.002216 6.057915 5.635894 2.759795 3.489339 34 H 4.812926 2.562139 4.546850 2.454066 2.029024 35 H 8.131845 2.608366 4.554294 6.134383 5.850320 36 H 3.779858 6.131307 2.227267 3.386206 3.646608 37 H 2.435192 9.258362 7.722366 5.253429 5.123123 38 H 4.415385 10.963197 8.858718 7.198278 7.078765 39 H 6.772997 12.963025 10.508176 9.478289 9.349382 40 H 7.177406 11.727366 8.241930 9.073487 9.022241 41 H 4.984749 9.442229 5.972700 6.625668 6.609937 42 H 4.949895 6.246053 2.355048 3.315154 4.079625 43 H 3.903557 6.753300 3.906445 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049658 6.982930 6.054690 0.000000 10 N 15.615067 14.420921 13.568463 7.627501 0.000000 11 C 1.365146 1.323772 2.092175 8.062319 15.585217 12 C 1.322529 2.219099 1.353759 6.822346 14.357890 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559203 3.367413 2.991255 4.688998 12.124542 16 C 4.546148 3.908554 3.599368 5.629098 12.991845 17 C 5.268567 4.541631 4.596705 6.677758 13.789243 18 C 5.978012 4.774430 5.097788 6.925445 13.765905 19 C 5.937961 4.298583 4.646767 6.192796 12.977455 20 C 5.276768 3.572252 3.634026 5.083761 12.169654 21 C 5.816521 4.652982 3.797568 2.387915 9.959982 22 C 6.779132 5.883467 4.869250 1.343458 8.930067 23 C 8.504319 8.024970 6.843131 2.312873 7.792312 24 C 8.910700 8.072550 7.028162 1.347992 6.880270 25 C 10.333889 9.380048 8.391957 2.446205 5.404211 26 C 11.331112 10.548686 9.481593 3.731059 4.842222 27 C 12.651079 11.771174 10.749729 4.874946 3.516282 28 C 13.064508 11.958462 11.053403 5.079755 2.596638 29 C 12.215778 10.945994 10.139273 4.229033 3.519907 30 C 10.845723 9.624096 8.787253 2.841009 4.844684 31 C 14.469996 13.310958 12.437140 6.480905 1.163583 32 H 2.155817 2.101959 3.134710 9.018989 16.508629 33 H 2.151057 3.246012 2.139590 6.602007 14.043824 34 H 4.347457 4.251093 3.709611 5.831386 13.222838 35 H 6.819660 5.675310 6.109569 7.846250 14.432803 36 H 6.330601 4.816315 4.216474 2.561322 9.749122 37 H 9.220426 8.921125 7.688460 3.348636 7.728565 38 H 11.176134 10.608133 9.456468 4.089471 5.640437 39 H 13.446065 12.674669 11.605978 5.838179 3.496500 40 H 12.713809 11.289623 10.588943 4.865356 3.502268 41 H 10.255525 8.880356 8.148259 2.476046 5.662406 42 H 4.216902 2.501976 2.055162 4.794997 12.014383 43 H 3.994307 3.239518 2.082060 4.545998 11.826071 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254046 3.828686 2.578862 1.575780 0.000000 16 C 4.418835 4.027699 3.610649 2.582374 1.401463 17 C 4.933915 5.037199 4.759590 3.858346 2.408793 18 C 5.341623 5.801804 5.148384 4.391793 2.816040 19 C 5.157150 5.619679 4.455704 3.861218 2.411498 20 C 4.620602 4.715935 3.184163 2.596453 1.398656 21 C 5.726934 4.678436 2.506925 1.483474 2.455159 22 C 6.879213 5.545326 3.576390 2.582961 3.655180 23 C 8.876095 7.208454 5.654991 4.770616 5.906905 24 C 9.076192 7.634029 5.697127 4.821063 5.816154 25 C 10.439636 9.060372 7.015977 6.190125 7.090580 26 C 11.549871 10.031840 8.142270 7.333822 8.307702 27 C 12.816528 11.355733 9.378051 8.593676 9.503844 28 C 13.086122 11.800023 9.637585 8.875979 9.655246 29 C 12.122730 10.992060 8.711343 7.961908 8.634750 30 C 10.778940 9.620692 7.368782 6.586352 7.302848 31 C 14.460922 13.209718 11.011632 10.272425 11.010589 32 H 1.081240 3.138974 4.471065 5.330487 5.011762 33 H 3.155530 1.079764 2.867901 3.406310 4.212508 34 H 4.545949 3.785766 3.839034 2.805753 2.179528 35 H 6.139055 6.765140 6.222403 5.474939 3.899487 36 H 6.015256 5.294004 2.916864 2.195719 2.687377 37 H 9.699974 7.925379 6.568026 5.718726 6.870644 38 H 11.521537 9.866655 8.188859 7.384616 8.449241 39 H 13.681892 12.138970 10.259507 9.483178 10.437123 40 H 12.512420 11.531523 9.160104 8.450497 9.000637 41 H 10.077803 9.080611 6.732363 5.970401 6.563156 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291219 3.017902 22 C 4.542037 5.719385 6.143391 5.516845 4.321325 23 C 6.512389 7.710769 8.310951 7.843272 6.713805 24 C 6.611913 7.705106 8.076164 7.444839 6.350592 25 C 7.918781 8.923523 9.173243 8.481604 7.461714 26 C 9.048028 10.087875 10.429743 9.805865 8.779409 27 C 10.274810 11.252452 11.502925 10.835843 9.863517 28 C 10.512683 11.390270 11.470361 10.711895 9.817415 29 C 9.563393 10.378069 10.344827 9.517397 8.662217 30 C 8.235545 9.107345 9.143176 8.333487 7.411445 31 C 11.874545 12.704440 12.722679 11.945281 11.101855 32 H 5.081241 5.343056 5.606766 5.495137 5.187853 33 H 4.344331 5.495241 6.406939 6.274905 5.289097 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966820 4.889017 4.886689 3.923043 2.705330 37 H 7.373260 8.577142 9.254764 8.856242 7.742866 38 H 9.094042 10.200927 10.680312 10.143421 9.077567 39 H 11.157495 12.158786 12.469181 11.843717 10.861386 40 H 9.974444 10.692448 10.519217 9.629874 8.862712 41 H 7.566508 8.371310 8.294833 7.413904 6.528252 42 H 4.069332 5.030815 5.122389 4.188509 2.936212 43 H 4.478738 5.719360 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400888 0.000000 25 C 4.826116 3.621706 2.557840 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013641 4.416901 3.789419 2.429174 28 C 7.444938 6.358962 5.234858 4.283653 2.807575 29 C 6.491234 5.566515 4.981844 3.770189 2.428846 30 C 5.122771 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660444 7.865248 9.919532 10.075922 11.420021 33 H 4.680630 5.299905 6.649742 7.247986 8.695856 34 H 3.901140 4.643724 6.321587 6.648669 8.021568 35 H 6.056085 7.133769 9.250699 8.982383 10.017951 36 H 1.083879 2.089339 4.480786 3.885764 4.940460 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238697 4.872806 2.722864 2.752467 2.168749 39 H 8.187660 6.903824 5.070728 4.664786 3.412141 40 H 6.967701 6.204573 5.926644 4.637591 3.412105 41 H 4.488153 3.785042 4.076891 2.677504 2.150975 42 H 2.712821 3.905884 6.132445 5.934987 7.127304 43 H 2.765225 3.473872 5.222163 5.384254 6.697792 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431514 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560956 13.811469 14.033402 13.027225 11.697678 33 H 9.554626 10.907217 11.467416 10.768894 9.397696 34 H 9.037698 10.320413 10.698343 9.861112 8.512340 35 H 11.270603 12.297840 12.211712 11.069608 9.922737 36 H 6.274861 7.346707 7.334843 6.233891 4.933024 37 H 2.893757 4.230598 5.283442 5.316156 4.323857 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338681 9.488100 9.596272 8.567964 7.280276 43 H 7.717230 8.966762 9.322599 8.502568 7.175775 31 32 33 34 35 31 C 0.000000 32 H 15.394310 0.000000 33 H 12.888263 4.169710 0.000000 34 H 12.087712 5.279953 3.880086 0.000000 35 H 13.420572 6.260886 7.392810 4.274395 0.000000 36 H 8.653966 6.855794 5.464893 4.526471 5.862970 37 H 6.618840 10.758330 7.262224 7.075679 10.179815 38 H 4.588075 12.561616 9.286340 8.955178 11.550054 39 H 2.678282 14.695454 11.625205 11.135755 13.265554 40 H 2.681387 13.367439 11.395325 10.372414 11.185872 41 H 4.605842 10.951769 8.968508 7.956066 9.060859 42 H 10.920445 4.594640 3.848516 4.533210 6.157559 43 H 10.698627 5.142810 2.789340 4.530244 7.271511 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633236 2.222175 0.000000 39 H 8.349044 4.673286 2.454423 0.000000 40 H 6.552863 6.340794 4.963502 4.307965 0.000000 41 H 4.120332 4.806901 4.304907 4.963067 2.480752 42 H 2.699985 7.107932 8.515305 10.422627 8.900235 43 H 3.316405 6.056013 7.685275 9.791531 9.029221 41 42 43 41 H 0.000000 42 H 6.537730 0.000000 43 H 6.659524 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101344 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1879751884 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000052 -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= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2508. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 946 576. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000145 -0.000000093 -0.000000101 2 9 -0.000000541 0.000000267 0.000000271 3 9 -0.000000150 0.000000183 0.000000146 4 8 -0.000000267 0.000000046 -0.000000156 5 1 -0.000000002 0.000000131 -0.000000047 6 7 -0.000000569 0.000000371 -0.000000348 7 7 -0.000000399 0.000000283 -0.000000288 8 7 -0.000000424 0.000000262 -0.000000208 9 7 0.000000211 -0.000000180 0.000000063 10 7 0.000000890 -0.000000560 0.000000364 11 6 -0.000000540 0.000000456 -0.000000398 12 6 -0.000000251 0.000000246 -0.000000442 13 6 -0.000000256 0.000000133 -0.000000254 14 6 -0.000000125 0.000000221 -0.000000081 15 6 -0.000000253 0.000000172 0.000000132 16 6 -0.000000422 0.000000249 0.000000023 17 6 -0.000000543 0.000000131 0.000000129 18 6 -0.000000527 0.000000217 0.000000258 19 6 -0.000000363 0.000000233 0.000000318 20 6 -0.000000585 0.000000103 0.000000029 21 6 -0.000000071 -0.000000033 -0.000000032 22 6 0.000000068 0.000000058 -0.000000061 23 6 0.000000308 -0.000000107 -0.000000034 24 6 0.000000257 -0.000000193 -0.000000020 25 6 0.000000437 -0.000000294 0.000000116 26 6 0.000000590 -0.000000339 -0.000000037 27 6 0.000000694 -0.000000441 0.000000160 28 6 0.000000676 -0.000000424 0.000000229 29 6 0.000000529 -0.000000311 0.000000199 30 6 0.000000440 -0.000000321 0.000000154 31 6 0.000000779 -0.000000529 0.000000247 32 1 -0.000000670 0.000000461 -0.000000324 33 1 -0.000000289 0.000000300 -0.000000396 34 1 -0.000000361 0.000000219 0.000000058 35 1 -0.000000632 0.000000224 0.000000403 36 1 -0.000000053 0.000000039 0.000000002 37 1 0.000000403 -0.000000166 -0.000000133 38 1 0.000000589 -0.000000284 -0.000000014 39 1 0.000000793 -0.000000444 0.000000079 40 1 0.000000527 -0.000000390 0.000000313 41 1 0.000000313 -0.000000235 0.000000196 42 1 -0.000000203 0.000000166 -0.000000211 43 1 -0.000000154 0.000000173 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000890 RMS 0.000000335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000030 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= 3.68D-11 DEPred=-6.41D-12 R=-5.75D+00 Trust test=-5.75D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00366 0.00419 0.00478 0.00870 Eigenvalues --- 0.01252 0.01471 0.01481 0.01625 0.01737 Eigenvalues --- 0.01761 0.01802 0.01954 0.02001 0.02015 Eigenvalues --- 0.02019 0.02064 0.02083 0.02089 0.02127 Eigenvalues --- 0.02136 0.02144 0.02160 0.02169 0.02228 Eigenvalues --- 0.02258 0.02307 0.02345 0.02419 0.02446 Eigenvalues --- 0.02535 0.03815 0.04315 0.04603 0.04944 Eigenvalues --- 0.05518 0.06307 0.06364 0.07084 0.07677 Eigenvalues --- 0.07921 0.08018 0.09492 0.12740 0.13170 Eigenvalues --- 0.15424 0.15612 0.15750 0.15960 0.15992 Eigenvalues --- 0.15996 0.16003 0.16009 0.16034 0.16144 Eigenvalues --- 0.16276 0.17311 0.19139 0.19788 0.22045 Eigenvalues --- 0.22652 0.22782 0.23066 0.23478 0.23747 Eigenvalues --- 0.23987 0.24214 0.24432 0.24654 0.24915 Eigenvalues --- 0.25052 0.25104 0.25354 0.25753 0.25828 Eigenvalues --- 0.26314 0.27873 0.31233 0.32738 0.33670 Eigenvalues --- 0.34399 0.34698 0.35020 0.35080 0.35303 Eigenvalues --- 0.35379 0.35399 0.35468 0.35566 0.35648 Eigenvalues --- 0.35936 0.35974 0.36378 0.36662 0.38937 Eigenvalues --- 0.39210 0.39862 0.40431 0.41431 0.41917 Eigenvalues --- 0.42481 0.42984 0.44132 0.44329 0.44980 Eigenvalues --- 0.45341 0.45880 0.46050 0.46118 0.48557 Eigenvalues --- 0.48730 0.49748 0.50619 0.50733 0.51080 Eigenvalues --- 0.52392 0.53183 0.53906 0.54699 0.55020 Eigenvalues --- 0.58727 0.64700 1.25622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-9.90355421D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.97050140D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03707 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 -0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91756 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23014 D49 2.25802 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 -0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00000 0.00000 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08539 0.00000 0.00000 0.00004 0.00004 -3.08535 D80 0.05601 0.00000 0.00000 0.00004 0.00004 0.05606 D81 0.06652 0.00000 0.00000 0.00004 0.00004 0.06656 D82 -3.07526 0.00000 0.00000 0.00004 0.00004 -3.07521 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.191018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176954 5.324438 7.730520 2 9 0 -0.345255 7.440246 1.384820 3 9 0 2.915203 10.183507 4.809108 4 8 0 2.686214 5.923074 5.016024 5 1 0 1.735578 5.738100 4.988323 6 7 0 5.237215 6.058941 1.638488 7 7 0 4.965535 8.136529 2.516588 8 7 0 4.761334 7.181334 3.468197 9 7 0 1.864878 7.709847 8.758799 10 7 0 -0.067460 9.173211 15.990909 11 6 0 5.246102 7.410404 1.445889 12 6 0 4.925254 5.954679 2.919461 13 6 0 4.394421 7.546037 4.821061 14 6 0 2.881240 7.326786 5.120911 15 6 0 1.987800 8.114017 4.088868 16 6 0 1.181341 7.416930 3.179038 17 6 0 0.431726 8.130411 2.250214 18 6 0 0.407727 9.530770 2.237851 19 6 0 1.238079 10.190910 3.119456 20 6 0 2.023807 9.509811 4.007009 21 6 0 2.526957 7.837113 6.468036 22 6 0 2.183645 7.112162 7.598609 23 6 0 1.746372 5.482862 9.371887 24 6 0 1.628278 6.826752 9.749378 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077161 6.425037 12.171944 27 6 0 0.734186 6.899688 13.431086 28 6 0 0.574091 8.280096 13.638615 29 6 0 0.763085 9.173591 12.570391 30 6 0 1.105572 8.688935 11.315394 31 6 0 0.220106 8.773632 14.936600 32 1 0 5.471132 7.870675 0.493738 33 1 0 4.806399 5.042281 3.484523 34 1 0 1.164850 6.335415 3.135102 35 1 0 -0.299294 10.040433 1.586045 36 1 0 2.527816 8.913273 6.597166 37 1 0 1.593143 4.604662 9.982463 38 1 0 1.200858 5.356290 12.036543 39 1 0 0.590976 6.210123 14.255373 40 1 0 0.640065 10.238927 12.730611 41 1 0 1.252204 9.372723 10.488044 42 1 0 4.647678 8.595011 4.955574 43 1 0 4.965731 6.936644 5.525701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148852 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825986 4.967622 4.271596 0.000000 5 H 2.808126 4.495821 4.602746 0.968861 0.000000 6 N 6.856933 5.756415 5.697070 4.234833 4.856520 7 N 6.547451 5.474505 3.694540 4.042508 4.721711 8 N 5.319256 5.521300 3.770847 2.878387 3.680885 9 N 2.616281 7.702788 4.777262 4.227944 4.256876 10 N 9.385334 14.711159 11.616783 11.772604 11.666526 11 C 7.298459 5.591770 4.943120 4.637999 5.260154 12 C 5.576436 5.686853 5.049164 3.067552 3.808034 13 C 4.279908 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591204 3.634418 2.379413 2.479442 2.552963 16 C 5.107422 2.355898 3.649295 2.805489 2.529657 17 C 6.399457 1.352381 4.114705 4.195803 3.862697 18 C 7.140924 2.380112 3.650323 5.091681 4.869562 19 C 6.769486 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899714 2.407747 2.687320 22 C 1.792596 6.716707 4.213033 2.887256 2.983689 23 C 1.704285 8.485252 6.654410 4.477793 4.391002 24 C 2.575613 8.616092 6.109847 4.933609 4.885112 25 C 4.012640 9.845486 7.107092 6.396307 6.324685 26 C 4.706072 10.927762 8.468521 7.351749 7.246365 27 C 6.087647 12.106607 9.480443 8.693530 8.580928 28 C 6.797843 12.316901 9.330807 9.185080 9.090563 29 C 6.343450 11.373210 8.117207 8.445872 8.380698 30 C 5.031801 10.113379 6.916666 7.059071 7.009719 31 C 8.225192 13.628951 10.574374 10.612502 10.510914 32 H 8.349009 5.899971 5.523078 5.656854 6.221217 33 H 5.002207 6.057931 5.635898 2.759796 3.489343 34 H 4.812930 2.562139 4.546849 2.454067 2.029026 35 H 8.131850 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646607 37 H 2.435192 9.258369 7.722366 5.253430 5.123124 38 H 4.415384 10.963236 8.858714 7.198278 7.078779 39 H 6.772996 12.963058 10.508174 9.478290 9.349392 40 H 7.177405 11.727338 8.241938 9.073487 9.022229 41 H 4.984749 9.442194 5.972709 6.625667 6.609922 42 H 4.949894 6.246051 2.355046 3.315153 4.079625 43 H 3.903551 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982931 6.054689 0.000000 10 N 15.615064 14.420925 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585219 12 C 1.322529 2.219099 1.353759 6.822344 14.357886 13 C 3.612551 2.446517 1.448404 4.683076 12.137611 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559210 3.367414 2.991258 4.688999 12.124544 16 C 4.546156 3.908553 3.599371 5.629099 12.991847 17 C 5.268579 4.541632 4.596710 6.677760 13.789247 18 C 5.978024 4.774433 5.097793 6.925446 13.765909 19 C 5.937972 4.298588 4.646773 6.192797 12.977459 20 C 5.276778 3.572257 3.634031 5.083762 12.169657 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779130 5.883466 4.869248 1.343458 8.930067 23 C 8.504311 8.024966 6.843126 2.312873 7.792311 24 C 8.910695 8.072548 7.028158 1.347992 6.880270 25 C 10.333885 9.380048 8.391954 2.446206 5.404211 26 C 11.331097 10.548676 9.481579 3.731058 4.842222 27 C 12.651067 11.771166 10.749717 4.874945 3.516282 28 C 13.064505 11.958464 11.053402 5.079756 2.596638 29 C 12.215784 10.946006 10.139282 4.229034 3.519907 30 C 10.845729 9.624108 8.787262 2.841010 4.844685 31 C 14.469993 13.310961 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602002 14.043816 34 H 4.347464 4.251091 3.709614 5.831386 13.222838 35 H 6.819674 5.675314 6.109575 7.846252 14.432808 36 H 6.330603 4.816319 4.216476 2.561323 9.749124 37 H 9.220417 8.921121 7.688455 3.348636 7.728562 38 H 11.176110 10.608113 9.456444 4.089469 5.640437 39 H 13.446047 12.674655 11.605960 5.838178 3.496500 40 H 12.713821 11.289643 10.588959 4.865358 3.502268 41 H 10.255540 8.880378 8.148279 2.476049 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014386 43 H 3.994307 3.239519 2.082060 4.545993 11.826066 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302583 1.558108 0.000000 15 C 4.254050 3.828693 2.578863 1.575779 0.000000 16 C 4.418838 4.027709 3.610650 2.582374 1.401463 17 C 4.933920 5.037211 4.759590 3.858346 2.408793 18 C 5.341631 5.801816 5.148384 4.391793 2.816040 19 C 5.157159 5.619690 4.455705 3.861218 2.411498 20 C 4.620609 4.715943 3.184164 2.596453 1.398656 21 C 5.726935 4.678437 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576388 2.582961 3.655181 23 C 8.876090 7.208447 5.654987 4.770616 5.906907 24 C 9.076189 7.634024 5.697124 4.821063 5.816156 25 C 10.439634 9.060367 7.015975 6.190126 7.090582 26 C 11.549860 10.031824 8.142257 7.333820 8.307709 27 C 12.816519 11.355719 9.378039 8.593676 9.503850 28 C 13.086123 11.800019 9.637584 8.875979 9.655248 29 C 12.122740 10.992065 8.711352 7.961911 8.634747 30 C 10.778950 9.620697 7.368793 6.586355 7.302844 31 C 14.460923 13.209714 11.011631 10.272426 11.010591 32 H 1.081240 3.138974 4.471065 5.330487 5.011765 33 H 3.155530 1.079764 2.867901 3.406312 4.212517 34 H 4.545950 3.785776 3.839035 2.805753 2.179528 35 H 6.139065 6.765152 6.222403 5.474939 3.899487 36 H 6.015260 5.294006 2.916865 2.195718 2.687375 37 H 9.699968 7.925371 6.568022 5.718727 6.870646 38 H 11.521516 9.866629 8.188835 7.384612 8.449252 39 H 13.681877 12.138950 10.259489 9.483176 10.437133 40 H 12.512437 11.531535 9.160122 8.450501 9.000631 41 H 10.077821 9.080626 6.732385 5.970405 6.563146 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542038 5.719386 6.143392 5.516846 4.321326 23 C 6.512393 7.710774 8.310956 7.843275 6.713807 24 C 6.611916 7.705110 8.076168 7.444842 6.350594 25 C 7.918784 8.923527 9.173247 8.481608 7.461716 26 C 9.048043 10.087895 10.429761 9.805878 8.779415 27 C 10.274823 11.252469 11.502942 10.835855 9.863523 28 C 10.512686 11.390274 11.470365 10.711899 9.817418 29 C 9.563384 10.378058 10.344817 9.517391 8.662216 30 C 8.235535 9.107333 9.143165 8.333480 7.411443 31 C 11.874548 12.704444 12.722683 11.945285 11.101858 32 H 5.081243 5.343060 5.606774 5.495146 5.187861 33 H 4.344344 5.495255 6.406952 6.274915 5.289105 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407737 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889014 4.886687 3.923041 2.705328 37 H 7.373264 8.577148 9.254769 8.856246 7.742868 38 H 9.094065 10.200958 10.680342 10.143440 9.077576 39 H 11.157514 12.158812 12.469206 11.843735 10.861395 40 H 9.974428 10.692426 10.519196 9.629862 8.862708 41 H 7.566487 8.371282 8.294806 7.413887 6.528245 42 H 4.069331 5.030813 5.122387 4.188507 2.936211 43 H 4.478740 5.719362 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358963 5.234857 4.283653 2.807575 29 C 6.491237 5.566516 4.981843 3.770189 2.428846 30 C 5.122774 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642641 5.716692 4.240630 32 H 6.660446 7.865247 9.919528 10.075920 11.420020 33 H 4.680629 5.299901 6.649732 7.247978 8.695848 34 H 3.901139 4.643724 6.321590 6.648671 8.021570 35 H 6.056084 7.133770 9.250705 8.982387 10.017956 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238693 4.872804 2.722865 2.752467 2.168749 39 H 8.187658 6.903823 5.070728 4.664785 3.412141 40 H 6.967705 6.204574 5.926642 4.637591 3.412105 41 H 4.488158 3.785044 4.076889 2.677504 2.150975 42 H 2.712823 3.905885 6.132444 5.934987 7.127304 43 H 2.765223 3.473868 5.222155 5.384247 6.697785 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560946 13.811461 14.033404 13.027235 11.697689 33 H 9.554607 10.907199 11.467408 10.768895 9.397699 34 H 9.037712 10.320425 10.698344 9.861102 8.512329 35 H 11.270625 12.297860 12.211717 11.069595 9.922723 36 H 6.274860 7.346706 7.334845 6.233896 4.933029 37 H 2.893757 4.230597 5.283439 5.316152 4.323854 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338668 9.488090 9.596274 8.567979 7.280292 43 H 7.717206 8.966742 9.322593 8.502578 7.175786 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888255 4.169710 0.000000 34 H 12.087712 5.279952 3.880099 0.000000 35 H 13.420576 6.260895 7.392824 4.274395 0.000000 36 H 8.653969 6.855798 5.464894 4.526468 5.862967 37 H 6.618838 10.758324 7.262213 7.075683 10.179821 38 H 4.588075 12.561597 9.286311 8.955202 11.550089 39 H 2.678282 14.695440 11.625182 11.135774 13.265584 40 H 2.681387 13.367457 11.395333 10.372396 11.185846 41 H 4.605842 10.951788 8.968519 7.956044 9.060826 42 H 10.920448 4.594641 3.848515 4.533209 6.157557 43 H 10.698622 5.142810 2.789337 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633231 2.222178 0.000000 39 H 8.349041 4.673286 2.454423 0.000000 40 H 6.552870 6.340789 4.963502 4.307965 0.000000 41 H 4.120341 4.806897 4.304907 4.963067 2.480752 42 H 2.699988 7.107931 8.515281 10.422609 8.900260 43 H 3.316403 6.056007 7.685236 9.791501 9.029241 41 42 43 41 H 0.000000 42 H 6.537760 0.000000 43 H 6.659551 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101341 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876744817 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000040 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 974 566. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1969 1852. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000142 -0.000000039 -0.000000134 2 9 -0.000000570 0.000000243 0.000000236 3 9 -0.000000328 0.000000122 0.000000057 4 8 -0.000000130 0.000000142 -0.000000151 5 1 -0.000000183 0.000000093 -0.000000065 6 7 -0.000000446 0.000000388 -0.000000407 7 7 -0.000000503 0.000000353 -0.000000255 8 7 -0.000000292 0.000000273 -0.000000317 9 7 0.000000170 -0.000000104 0.000000030 10 7 0.000000898 -0.000000583 0.000000307 11 6 -0.000000576 0.000000365 -0.000000302 12 6 -0.000000444 0.000000302 -0.000000381 13 6 -0.000000205 0.000000184 -0.000000220 14 6 -0.000000182 0.000000088 -0.000000098 15 6 -0.000000311 0.000000148 0.000000042 16 6 -0.000000362 0.000000177 0.000000111 17 6 -0.000000486 0.000000229 0.000000226 18 6 -0.000000538 0.000000230 0.000000302 19 6 -0.000000470 0.000000198 0.000000242 20 6 -0.000000268 0.000000180 0.000000130 21 6 -0.000000051 0.000000064 -0.000000034 22 6 0.000000079 -0.000000064 -0.000000001 23 6 0.000000305 -0.000000142 -0.000000098 24 6 0.000000348 -0.000000180 0.000000032 25 6 0.000000430 -0.000000254 0.000000062 26 6 0.000000571 -0.000000321 0.000000040 27 6 0.000000680 -0.000000420 0.000000094 28 6 0.000000680 -0.000000434 0.000000183 29 6 0.000000555 -0.000000358 0.000000233 30 6 0.000000424 -0.000000294 0.000000169 31 6 0.000000782 -0.000000496 0.000000304 32 1 -0.000000665 0.000000452 -0.000000321 33 1 -0.000000287 0.000000259 -0.000000422 34 1 -0.000000356 0.000000176 0.000000029 35 1 -0.000000611 0.000000247 0.000000388 36 1 -0.000000069 0.000000029 0.000000050 37 1 0.000000390 -0.000000195 -0.000000115 38 1 0.000000576 -0.000000325 -0.000000029 39 1 0.000000786 -0.000000465 0.000000088 40 1 0.000000532 -0.000000366 0.000000313 41 1 0.000000328 -0.000000225 0.000000200 42 1 -0.000000233 0.000000181 -0.000000193 43 1 -0.000000112 0.000000145 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000898 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000013 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 DE= -2.91D-11 DEPred=-4.19D-12 R= 6.94D+00 Trust test= 6.94D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00372 0.00415 0.00473 0.00876 Eigenvalues --- 0.01251 0.01471 0.01483 0.01624 0.01738 Eigenvalues --- 0.01762 0.01805 0.01955 0.02008 0.02016 Eigenvalues --- 0.02020 0.02070 0.02084 0.02090 0.02127 Eigenvalues --- 0.02135 0.02139 0.02161 0.02170 0.02226 Eigenvalues --- 0.02253 0.02307 0.02350 0.02420 0.02447 Eigenvalues --- 0.02535 0.03814 0.04337 0.04603 0.04948 Eigenvalues --- 0.05515 0.06328 0.06377 0.07095 0.07687 Eigenvalues --- 0.07906 0.08019 0.09507 0.12735 0.13161 Eigenvalues --- 0.15453 0.15596 0.15764 0.15955 0.15992 Eigenvalues --- 0.15996 0.16003 0.16009 0.16035 0.16143 Eigenvalues --- 0.16274 0.17273 0.19122 0.19814 0.22052 Eigenvalues --- 0.22721 0.22790 0.23080 0.23453 0.23755 Eigenvalues --- 0.23978 0.24215 0.24452 0.24639 0.24912 Eigenvalues --- 0.25052 0.25114 0.25361 0.25727 0.25811 Eigenvalues --- 0.26330 0.27890 0.31271 0.32767 0.33656 Eigenvalues --- 0.34407 0.34704 0.35020 0.35080 0.35305 Eigenvalues --- 0.35376 0.35399 0.35467 0.35569 0.35649 Eigenvalues --- 0.35936 0.35971 0.36462 0.36663 0.38950 Eigenvalues --- 0.39249 0.39836 0.40406 0.41437 0.41918 Eigenvalues --- 0.42488 0.43007 0.44129 0.44332 0.44982 Eigenvalues --- 0.45323 0.45875 0.46053 0.46118 0.48596 Eigenvalues --- 0.48715 0.49746 0.50616 0.50720 0.51097 Eigenvalues --- 0.52390 0.53160 0.53885 0.54661 0.55029 Eigenvalues --- 0.58743 0.64741 1.25606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.81683383D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.81369732D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 -0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 -0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65640 R38 2.62418 -0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 -0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 -0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 -0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91756 D48 1.23014 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 -0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08535 -0.00000 0.00000 -0.00004 -0.00004 -3.08540 D80 0.05606 -0.00000 0.00000 -0.00004 -0.00004 0.05601 D81 0.06656 -0.00000 0.00000 -0.00005 -0.00005 0.06652 D82 -3.07521 -0.00000 0.00000 -0.00005 -0.00005 -3.07526 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.814325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176965 5.324437 7.730523 2 9 0 -0.345256 7.440220 1.384826 3 9 0 2.915189 10.183506 4.809106 4 8 0 2.686227 5.923072 5.016028 5 1 0 1.735591 5.738092 4.988326 6 7 0 5.237215 6.058960 1.638481 7 7 0 4.965531 8.136545 2.516587 8 7 0 4.761336 7.181347 3.468194 9 7 0 1.864882 7.709846 8.758800 10 7 0 -0.067462 9.173217 15.990907 11 6 0 5.246098 7.410423 1.445886 12 6 0 4.925257 5.954693 2.919455 13 6 0 4.394424 7.546045 4.821059 14 6 0 2.881244 7.326785 5.120913 15 6 0 1.987798 8.114010 4.088870 16 6 0 1.181342 7.416916 3.179041 17 6 0 0.431721 8.130391 2.250218 18 6 0 0.407714 9.530750 2.237853 19 6 0 1.238063 10.190896 3.119456 20 6 0 2.023797 9.509803 4.007009 21 6 0 2.526961 7.837112 6.468038 22 6 0 2.183651 7.112161 7.598611 23 6 0 1.746379 5.482862 9.371890 24 6 0 1.628282 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077110 6.425034 12.171933 27 6 0 0.734135 6.899687 13.431074 28 6 0 0.574090 8.280099 13.638614 29 6 0 0.763135 9.173596 12.570402 30 6 0 1.105622 8.688939 11.315405 31 6 0 0.220105 8.773637 14.936598 32 1 0 5.471125 7.870697 0.493735 33 1 0 4.806406 5.042294 3.484514 34 1 0 1.164859 6.335401 3.135107 35 1 0 -0.299311 10.040407 1.586047 36 1 0 2.527815 8.913272 6.597167 37 1 0 1.593156 4.604661 9.982466 38 1 0 1.200763 5.356284 12.036523 39 1 0 0.590883 6.210119 14.255352 40 1 0 0.640155 10.238936 12.730630 41 1 0 1.252292 9.372730 10.488064 42 1 0 4.647675 8.595020 4.955574 43 1 0 4.965739 6.936654 5.525697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148847 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495818 4.602746 0.968861 0.000000 6 N 6.856940 5.756406 5.697064 4.234835 4.856520 7 N 6.547456 5.474506 3.694535 4.042511 4.721713 8 N 5.319261 5.521297 3.770844 2.878389 3.680885 9 N 2.616280 7.702785 4.777261 4.227944 4.256877 10 N 9.385334 14.711155 11.616780 11.772604 11.666528 11 C 7.298464 5.591767 4.943113 4.638003 5.260155 12 C 5.576442 5.686843 5.049159 3.067552 3.808032 13 C 4.279912 5.855209 3.023984 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552961 16 C 5.107417 2.355898 3.649295 2.805488 2.529654 17 C 6.399452 1.352381 4.114705 4.195802 3.862694 18 C 7.140919 2.380112 3.650323 5.091681 4.869559 19 C 6.769483 3.616913 2.380698 4.889631 4.854654 20 C 5.604044 4.095294 1.375433 3.784386 3.907921 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983690 23 C 1.704285 8.485245 6.654410 4.477793 4.391001 24 C 2.575613 8.616087 6.109847 4.933609 4.885112 25 C 4.012641 9.845480 7.107091 6.396307 6.324686 26 C 4.706073 10.927736 8.468522 7.351748 7.246357 27 C 6.087648 12.106584 9.480443 8.693529 8.580922 28 C 6.797844 12.316896 9.330804 9.185079 9.090564 29 C 6.343451 11.373225 8.117202 8.445872 8.380706 30 C 5.031802 10.113395 6.916661 7.059071 7.009728 31 C 8.225193 13.628946 10.574371 10.612502 10.510916 32 H 8.349014 5.899969 5.523071 5.656858 6.221219 33 H 5.002215 6.057918 5.635895 2.759795 3.489339 34 H 4.812926 2.562139 4.546850 2.454066 2.029023 35 H 8.131845 2.608366 4.554294 6.134383 5.850320 36 H 3.779858 6.131307 2.227267 3.386206 3.646608 37 H 2.435192 9.258362 7.722366 5.253429 5.123123 38 H 4.415385 10.963194 8.858718 7.198278 7.078764 39 H 6.772997 12.963023 10.508176 9.478289 9.349382 40 H 7.177406 11.727366 8.241929 9.073487 9.022242 41 H 4.984749 9.442230 5.972700 6.625668 6.609938 42 H 4.949895 6.246052 2.355048 3.315154 4.079625 43 H 3.903558 6.753300 3.906444 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049658 6.982930 6.054690 0.000000 10 N 15.615067 14.420922 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092175 8.062319 15.585217 12 C 1.322529 2.219099 1.353759 6.822346 14.357890 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559204 3.367413 2.991255 4.688998 12.124541 16 C 4.546149 3.908554 3.599368 5.629098 12.991844 17 C 5.268569 4.541632 4.596706 6.677757 13.789242 18 C 5.978014 4.774431 5.097789 6.925444 13.765904 19 C 5.937962 4.298584 4.646768 6.192795 12.977454 20 C 5.276770 3.572253 3.634027 5.083761 12.169654 21 C 5.816521 4.652982 3.797568 2.387915 9.959982 22 C 6.779132 5.883467 4.869250 1.343458 8.930067 23 C 8.504318 8.024970 6.843131 2.312873 7.792312 24 C 8.910700 8.072550 7.028162 1.347992 6.880270 25 C 10.333889 9.380048 8.391957 2.446205 5.404212 26 C 11.331112 10.548687 9.481593 3.731059 4.842222 27 C 12.651079 11.771175 10.749729 4.874946 3.516282 28 C 13.064508 11.958463 11.053404 5.079755 2.596638 29 C 12.215778 10.945994 10.139273 4.229033 3.519907 30 C 10.845723 9.624096 8.787253 2.841009 4.844685 31 C 14.469996 13.310959 12.437141 6.480905 1.163583 32 H 2.155817 2.101959 3.134710 9.018989 16.508629 33 H 2.151057 3.246012 2.139590 6.602006 14.043823 34 H 4.347459 4.251093 3.709612 5.831385 13.222837 35 H 6.819663 5.675311 6.109570 7.846250 14.432802 36 H 6.330601 4.816315 4.216474 2.561322 9.749122 37 H 9.220425 8.921125 7.688460 3.348636 7.728565 38 H 11.176134 10.608134 9.456469 4.089472 5.640437 39 H 13.446066 12.674670 11.605979 5.838179 3.496500 40 H 12.713808 11.289623 10.588943 4.865356 3.502268 41 H 10.255525 8.880356 8.148259 2.476046 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014383 43 H 3.994307 3.239518 2.082060 4.545998 11.826071 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254047 3.828687 2.578862 1.575780 0.000000 16 C 4.418835 4.027701 3.610649 2.582374 1.401463 17 C 4.933916 5.037201 4.759590 3.858346 2.408793 18 C 5.341624 5.801806 5.148384 4.391793 2.816040 19 C 5.157151 5.619681 4.455705 3.861219 2.411498 20 C 4.620603 4.715936 3.184163 2.596453 1.398656 21 C 5.726934 4.678436 2.506925 1.483474 2.455159 22 C 6.879213 5.545326 3.576390 2.582961 3.655180 23 C 8.876095 7.208454 5.654991 4.770616 5.906904 24 C 9.076192 7.634029 5.697127 4.821063 5.816154 25 C 10.439636 9.060372 7.015977 6.190125 7.090580 26 C 11.549872 10.031840 8.142271 7.333822 8.307701 27 C 12.816529 11.355733 9.378052 8.593677 9.503843 28 C 13.086123 11.800023 9.637585 8.875979 9.655245 29 C 12.122730 10.992060 8.711342 7.961908 8.634750 30 C 10.778940 9.620691 7.368782 6.586352 7.302848 31 C 14.460922 13.209718 11.011632 10.272425 11.010588 32 H 1.081240 3.138974 4.471065 5.330487 5.011762 33 H 3.155530 1.079764 2.867901 3.406310 4.212509 34 H 4.545949 3.785768 3.839035 2.805753 2.179528 35 H 6.139057 6.765142 6.222403 5.474939 3.899487 36 H 6.015257 5.294004 2.916864 2.195719 2.687377 37 H 9.699974 7.925378 6.568026 5.718726 6.870644 38 H 11.521537 9.866655 8.188861 7.384616 8.449241 39 H 13.681892 12.138971 10.259508 9.483179 10.437123 40 H 12.512420 11.531522 9.160104 8.450497 9.000637 41 H 10.077803 9.080610 6.732362 5.970401 6.563157 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542036 5.719384 6.143391 5.516845 4.321325 23 C 6.512388 7.710768 8.310951 7.843271 6.713804 24 C 6.611912 7.705105 8.076163 7.444838 6.350592 25 C 7.918780 8.923522 9.173242 8.481604 7.461713 26 C 9.048027 10.087874 10.429741 9.805864 8.779408 27 C 10.274809 11.252450 11.502923 10.835842 9.863516 28 C 10.512683 11.390270 11.470360 10.711895 9.817415 29 C 9.563393 10.378068 10.344827 9.517396 8.662217 30 C 8.235544 9.107345 9.143176 8.333486 7.411445 31 C 11.874545 12.704440 12.722678 11.945280 11.101855 32 H 5.081242 5.343057 5.606768 5.495138 5.187854 33 H 4.344333 5.495243 6.406941 6.274906 5.289098 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886689 3.923042 2.705329 37 H 7.373259 8.577142 9.254764 8.856242 7.742865 38 H 9.094040 10.200925 10.680310 10.143419 9.077567 39 H 11.157493 12.158784 12.469179 11.843716 10.861386 40 H 9.974444 10.692448 10.519217 9.629874 8.862712 41 H 7.566509 8.371311 8.294833 7.413904 6.528253 42 H 4.069332 5.030815 5.122389 4.188509 2.936212 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826116 3.621706 2.557839 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013641 4.416901 3.789419 2.429174 28 C 7.444938 6.358962 5.234858 4.283653 2.807575 29 C 6.491234 5.566515 4.981844 3.770189 2.428846 30 C 5.122771 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660444 7.865248 9.919532 10.075922 11.420021 33 H 4.680629 5.299904 6.649741 7.247986 8.695855 34 H 3.901139 4.643723 6.321586 6.648668 8.021567 35 H 6.056084 7.133769 9.250698 8.982382 10.017950 36 H 1.083879 2.089339 4.480786 3.885765 4.940460 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238697 4.872806 2.722864 2.752467 2.168749 39 H 8.187660 6.903824 5.070728 4.664786 3.412141 40 H 6.967701 6.204573 5.926644 4.637591 3.412105 41 H 4.488152 3.785041 4.076891 2.677504 2.150975 42 H 2.712821 3.905884 6.132446 5.934988 7.127304 43 H 2.765225 3.473872 5.222163 5.384254 6.697792 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560956 13.811469 14.033403 13.027225 11.697678 33 H 9.554626 10.907216 11.467416 10.768893 9.397695 34 H 9.037697 10.320412 10.698342 9.861112 8.512340 35 H 11.270601 12.297838 12.211711 11.069607 9.922737 36 H 6.274862 7.346707 7.334843 6.233891 4.933024 37 H 2.893757 4.230598 5.283442 5.316156 4.323857 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338682 9.488101 9.596273 8.567964 7.280276 43 H 7.717231 8.966763 9.322599 8.502568 7.175774 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888262 4.169710 0.000000 34 H 12.087711 5.279953 3.880088 0.000000 35 H 13.420571 6.260888 7.392812 4.274395 0.000000 36 H 8.653966 6.855794 5.464893 4.526470 5.862969 37 H 6.618841 10.758330 7.262223 7.075679 10.179814 38 H 4.588075 12.561617 9.286340 8.955176 11.550052 39 H 2.678282 14.695454 11.625205 11.135753 13.265551 40 H 2.681387 13.367439 11.395323 10.372414 11.185873 41 H 4.605842 10.951769 8.968506 7.956066 9.060859 42 H 10.920446 4.594640 3.848516 4.533210 6.157559 43 H 10.698627 5.142810 2.789340 4.530245 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633236 2.222174 0.000000 39 H 8.349044 4.673286 2.454423 0.000000 40 H 6.552863 6.340794 4.963502 4.307965 0.000000 41 H 4.120332 4.806901 4.304907 4.963067 2.480752 42 H 2.699985 7.107932 8.515307 10.422629 8.900235 43 H 3.316404 6.056014 7.685276 9.791532 9.029220 41 42 43 41 H 0.000000 42 H 6.537729 0.000000 43 H 6.659522 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101344 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1879401939 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000041 -0.000024 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3015 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 946 576. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 -0.000000087 -0.000000107 2 9 -0.000000547 0.000000267 0.000000268 3 9 -0.000000225 0.000000135 0.000000091 4 8 -0.000000249 0.000000054 -0.000000157 5 1 -0.000000027 0.000000126 -0.000000049 6 7 -0.000000562 0.000000340 -0.000000315 7 7 -0.000000410 0.000000324 -0.000000309 8 7 -0.000000407 0.000000221 -0.000000213 9 7 0.000000204 -0.000000178 0.000000058 10 7 0.000000885 -0.000000560 0.000000365 11 6 -0.000000546 0.000000467 -0.000000377 12 6 -0.000000269 0.000000250 -0.000000466 13 6 -0.000000247 0.000000150 -0.000000226 14 6 -0.000000140 0.000000191 -0.000000067 15 6 -0.000000258 0.000000235 0.000000115 16 6 -0.000000413 0.000000226 0.000000042 17 6 -0.000000552 0.000000099 0.000000122 18 6 -0.000000533 0.000000224 0.000000258 19 6 -0.000000333 0.000000243 0.000000355 20 6 -0.000000500 0.000000131 0.000000072 21 6 -0.000000072 -0.000000010 -0.000000013 22 6 0.000000079 0.000000048 -0.000000069 23 6 0.000000308 -0.000000116 -0.000000050 24 6 0.000000269 -0.000000174 -0.000000015 25 6 0.000000438 -0.000000287 0.000000106 26 6 0.000000589 -0.000000333 -0.000000014 27 6 0.000000695 -0.000000419 0.000000156 28 6 0.000000674 -0.000000416 0.000000225 29 6 0.000000524 -0.000000333 0.000000216 30 6 0.000000428 -0.000000307 0.000000171 31 6 0.000000797 -0.000000542 0.000000211 32 1 -0.000000668 0.000000461 -0.000000330 33 1 -0.000000287 0.000000308 -0.000000405 34 1 -0.000000360 0.000000205 0.000000050 35 1 -0.000000641 0.000000239 0.000000386 36 1 -0.000000056 0.000000024 0.000000005 37 1 0.000000401 -0.000000175 -0.000000126 38 1 0.000000592 -0.000000293 -0.000000015 39 1 0.000000798 -0.000000445 0.000000076 40 1 0.000000525 -0.000000395 0.000000309 41 1 0.000000311 -0.000000236 0.000000195 42 1 -0.000000208 0.000000167 -0.000000210 43 1 -0.000000151 0.000000171 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000885 RMS 0.000000334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000029 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 41 DE= 3.50D-11 DEPred=-3.81D-12 R=-9.18D+00 Trust test=-9.18D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00085 0.00359 0.00420 0.00473 0.00867 Eigenvalues --- 0.01254 0.01470 0.01483 0.01624 0.01738 Eigenvalues --- 0.01761 0.01806 0.01954 0.02002 0.02015 Eigenvalues --- 0.02019 0.02062 0.02084 0.02089 0.02127 Eigenvalues --- 0.02136 0.02143 0.02160 0.02170 0.02232 Eigenvalues --- 0.02261 0.02306 0.02353 0.02419 0.02447 Eigenvalues --- 0.02537 0.03829 0.04333 0.04603 0.04945 Eigenvalues --- 0.05513 0.06299 0.06352 0.07081 0.07670 Eigenvalues --- 0.07901 0.08018 0.09492 0.12735 0.13164 Eigenvalues --- 0.15410 0.15603 0.15749 0.15952 0.15992 Eigenvalues --- 0.15996 0.16003 0.16009 0.16033 0.16146 Eigenvalues --- 0.16274 0.17308 0.19122 0.19760 0.22046 Eigenvalues --- 0.22655 0.22778 0.23070 0.23463 0.23751 Eigenvalues --- 0.23980 0.24219 0.24433 0.24633 0.24915 Eigenvalues --- 0.25051 0.25113 0.25364 0.25759 0.25835 Eigenvalues --- 0.26300 0.27905 0.31227 0.32721 0.33657 Eigenvalues --- 0.34406 0.34701 0.35019 0.35074 0.35303 Eigenvalues --- 0.35378 0.35399 0.35464 0.35567 0.35643 Eigenvalues --- 0.35935 0.35976 0.36406 0.36652 0.38953 Eigenvalues --- 0.39226 0.39829 0.40420 0.41448 0.41918 Eigenvalues --- 0.42464 0.43059 0.44134 0.44289 0.44977 Eigenvalues --- 0.45325 0.45892 0.46055 0.46120 0.48581 Eigenvalues --- 0.48698 0.49699 0.50660 0.50715 0.51076 Eigenvalues --- 0.52393 0.53117 0.53977 0.54663 0.55076 Eigenvalues --- 0.58722 0.64701 1.25608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.07535043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.50109330D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00001 -0.00001 3.13372 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 -0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91756 0.00000 0.00000 0.00001 0.00001 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25802 0.00000 0.00000 0.00001 0.00001 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00001 0.00001 0.00490 D79 -3.08540 0.00000 0.00000 0.00006 0.00006 -3.08533 D80 0.05601 0.00000 0.00000 0.00006 0.00006 0.05607 D81 0.06652 0.00000 0.00000 0.00006 0.00006 0.06658 D82 -3.07526 0.00000 0.00000 0.00006 0.00006 -3.07520 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00001 0.00001 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00001 -0.00001 3.13562 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.956583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176949 5.324439 7.730519 2 9 0 -0.345252 7.440254 1.384815 3 9 0 2.915207 10.183507 4.809109 4 8 0 2.686208 5.923074 5.016023 5 1 0 1.735572 5.738102 4.988322 6 7 0 5.237213 6.058936 1.638491 7 7 0 4.965538 8.136525 2.516590 8 7 0 4.761333 7.181330 3.468198 9 7 0 1.864877 7.709847 8.758799 10 7 0 -0.067459 9.173209 15.990911 11 6 0 5.246104 7.410399 1.445892 12 6 0 4.925249 5.954674 2.919463 13 6 0 4.394419 7.546034 4.821062 14 6 0 2.881237 7.326786 5.120911 15 6 0 1.987800 8.114019 4.088867 16 6 0 1.181341 7.416934 3.179035 17 6 0 0.431729 8.130417 2.250211 18 6 0 0.407734 9.530776 2.237848 19 6 0 1.238086 10.190914 3.119454 20 6 0 2.023810 9.509813 4.007008 21 6 0 2.526955 7.837114 6.468036 22 6 0 2.183642 7.112163 7.598608 23 6 0 1.746369 5.482863 9.371887 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077180 6.425038 12.171949 27 6 0 0.734206 6.899689 13.431091 28 6 0 0.574092 8.280095 13.638616 29 6 0 0.763067 9.173589 12.570388 30 6 0 1.105554 8.688934 11.315391 31 6 0 0.220107 8.773631 14.936601 32 1 0 5.471137 7.870669 0.493740 33 1 0 4.806391 5.042277 3.484525 34 1 0 1.164848 6.335420 3.135099 35 1 0 -0.299285 10.040441 1.586040 36 1 0 2.527814 8.913273 6.597166 37 1 0 1.593138 4.604663 9.982462 38 1 0 1.200894 5.356293 12.036551 39 1 0 0.591011 6.210125 14.255381 40 1 0 0.640033 10.238923 12.730605 41 1 0 1.252171 9.372721 10.488037 42 1 0 4.647679 8.595007 4.955576 43 1 0 4.965727 6.936640 5.525703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148855 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967622 4.271596 0.000000 5 H 2.808126 4.495822 4.602746 0.968861 0.000000 6 N 6.856931 5.756414 5.697071 4.234833 4.856520 7 N 6.547450 5.474505 3.694541 4.042508 4.721712 8 N 5.319254 5.521299 3.770847 2.878387 3.680885 9 N 2.616281 7.702791 4.777262 4.227944 4.256876 10 N 9.385333 14.711164 11.616785 11.772604 11.666526 11 C 7.298457 5.591770 4.943121 4.638000 5.260154 12 C 5.576433 5.686852 5.049164 3.067551 3.808034 13 C 4.279906 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107423 2.355898 3.649295 2.805489 2.529657 17 C 6.399460 1.352381 4.114705 4.195803 3.862697 18 C 7.140926 2.380112 3.650323 5.091681 4.869562 19 C 6.769488 3.616913 2.380698 4.889631 4.854657 20 C 5.604047 4.095294 1.375433 3.784386 3.907923 21 C 2.833708 5.852026 2.899713 2.407747 2.687320 22 C 1.792596 6.716709 4.213033 2.887256 2.983690 23 C 1.704285 8.485257 6.654410 4.477793 4.391003 24 C 2.575613 8.616096 6.109847 4.933609 4.885112 25 C 4.012640 9.845490 7.107092 6.396307 6.324686 26 C 4.706072 10.927774 8.468520 7.351748 7.246368 27 C 6.087647 12.106619 9.480443 8.693529 8.580931 28 C 6.797843 12.316906 9.330808 9.185079 9.090564 29 C 6.343450 11.373209 8.117210 8.445871 8.380696 30 C 5.031801 10.113376 6.916668 7.059070 7.009717 31 C 8.225192 13.628956 10.574375 10.612501 10.510915 32 H 8.349007 5.899971 5.523079 5.656854 6.221218 33 H 5.002204 6.057930 5.635898 2.759795 3.489343 34 H 4.812932 2.562139 4.546849 2.454067 2.029026 35 H 8.131853 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258373 7.722366 5.253430 5.123125 38 H 4.415383 10.963254 8.858712 7.198278 7.078784 39 H 6.772996 12.963074 10.508174 9.478290 9.349397 40 H 7.177405 11.727331 8.241941 9.073487 9.022225 41 H 4.984748 9.442185 5.972712 6.625667 6.609917 42 H 4.949892 6.246050 2.355046 3.315154 4.079625 43 H 3.903548 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049655 6.982930 6.054688 0.000000 10 N 15.615063 14.420925 13.568461 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822343 14.357885 13 C 3.612551 2.446517 1.448404 4.683075 12.137610 14 C 4.391505 3.432561 2.507464 3.796571 11.413193 15 C 4.559210 3.367415 2.991258 4.689000 12.124546 16 C 4.546156 3.908553 3.599371 5.629101 12.991850 17 C 5.268578 4.541632 4.596709 6.677763 13.789251 18 C 5.978024 4.774433 5.097792 6.925449 13.765915 19 C 5.937972 4.298588 4.646772 6.192800 12.977464 20 C 5.276778 3.572258 3.634031 5.083763 12.169660 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779129 5.883466 4.869247 1.343458 8.930067 23 C 8.504309 8.024965 6.843124 2.312873 7.792310 24 C 8.910693 8.072547 7.028156 1.347992 6.880270 25 C 10.333883 9.380046 8.391952 2.446206 5.404211 26 C 11.331092 10.548671 9.481573 3.731058 4.842222 27 C 12.651062 11.771162 10.749712 4.874945 3.516282 28 C 13.064503 11.958464 11.053401 5.079756 2.596638 29 C 12.215786 10.946009 10.139284 4.229035 3.519907 30 C 10.845731 9.624111 8.787265 2.841011 4.844685 31 C 14.469992 13.310961 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602000 14.043814 34 H 4.347463 4.251091 3.709613 5.831388 13.222841 35 H 6.819673 5.675314 6.109574 7.846256 14.432814 36 H 6.330604 4.816319 4.216476 2.561323 9.749125 37 H 9.220415 8.921119 7.688453 3.348636 7.728561 38 H 11.176101 10.608104 9.456435 4.089468 5.640437 39 H 13.446040 12.674648 11.605953 5.838178 3.496500 40 H 12.713826 11.289649 10.588965 4.865359 3.502268 41 H 10.255545 8.880385 8.148285 2.476050 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014385 43 H 3.994307 3.239519 2.082060 4.545991 11.826064 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254051 3.828693 2.578863 1.575779 0.000000 16 C 4.418838 4.027708 3.610650 2.582374 1.401463 17 C 4.933920 5.037210 4.759590 3.858346 2.408793 18 C 5.341631 5.801814 5.148384 4.391793 2.816040 19 C 5.157159 5.619689 4.455704 3.861218 2.411498 20 C 4.620610 4.715943 3.184164 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545322 3.576387 2.582961 3.655182 23 C 8.876088 7.208444 5.654985 4.770616 5.906909 24 C 9.076188 7.634021 5.697122 4.821063 5.816158 25 C 10.439633 9.060365 7.015973 6.190125 7.090584 26 C 11.549855 10.031818 8.142250 7.333819 8.307713 27 C 12.816515 11.355713 9.378034 8.593675 9.503854 28 C 13.086122 11.800017 9.637583 8.875979 9.655250 29 C 12.122742 10.992067 8.711355 7.961912 8.634747 30 C 10.778953 9.620699 7.368796 6.586355 7.302844 31 C 14.460923 13.209712 11.011630 10.272426 11.010593 32 H 1.081240 3.138974 4.471065 5.330488 5.011765 33 H 3.155530 1.079764 2.867901 3.406312 4.212516 34 H 4.545949 3.785774 3.839035 2.805753 2.179528 35 H 6.139064 6.765151 6.222403 5.474939 3.899488 36 H 6.015261 5.294006 2.916865 2.195718 2.687375 37 H 9.699966 7.925368 6.568020 5.718726 6.870648 38 H 11.521508 9.866619 8.188825 7.384610 8.449257 39 H 13.681870 12.138942 10.259481 9.483175 10.437138 40 H 12.512442 11.531539 9.160128 8.450502 9.000630 41 H 10.077828 9.080632 6.732393 5.970407 6.563144 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542039 5.719388 6.143394 5.516848 4.321327 23 C 6.512396 7.710778 8.310960 7.843278 6.713808 24 C 6.611919 7.705113 8.076172 7.444845 6.350595 25 C 7.918787 8.923531 9.173252 8.481612 7.461718 26 C 9.048050 10.087904 10.429771 9.805884 8.779419 27 C 10.274830 11.252479 11.502952 10.835863 9.863527 28 C 10.512689 11.390278 11.470370 10.711903 9.817421 29 C 9.563383 10.378057 10.344817 9.517392 8.662217 30 C 8.235533 9.107331 9.143163 8.333480 7.411443 31 C 11.874551 12.704448 12.722689 11.945289 11.101861 32 H 5.081243 5.343060 5.606774 5.495146 5.187861 33 H 4.344343 5.495254 6.406951 6.274914 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373267 8.577151 9.254773 8.856249 7.742869 38 H 9.094075 10.200972 10.680356 10.143449 9.077581 39 H 11.157523 12.158825 12.469219 11.843744 10.861400 40 H 9.974424 10.692421 10.519192 9.629860 8.862708 41 H 7.566481 8.371275 8.294799 7.413883 6.528243 42 H 4.069330 5.030813 5.122386 4.188506 2.936211 43 H 4.478740 5.719362 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052307 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178870 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642640 5.716692 4.240630 32 H 6.660446 7.865247 9.919526 10.075919 11.420019 33 H 4.680628 5.299899 6.649728 7.247975 8.695845 34 H 3.901139 4.643725 6.321593 6.648673 8.021572 35 H 6.056085 7.133773 9.250709 8.982392 10.017962 36 H 1.083879 2.089340 4.480786 3.885765 4.940462 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238691 4.872802 2.722866 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926642 4.637591 3.412105 41 H 4.488160 3.785045 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132442 5.934985 7.127302 43 H 2.765223 3.473866 5.222152 5.384243 6.697782 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560942 13.811457 14.033404 13.027238 11.697692 33 H 9.554600 10.907193 11.467406 10.768896 9.397700 34 H 9.037719 10.320431 10.698346 9.861101 8.512327 35 H 11.270637 12.297872 12.211723 11.069595 9.922722 36 H 6.274859 7.346705 7.334845 6.233897 4.933031 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338661 9.488084 9.596273 8.567983 7.280297 43 H 7.717196 8.966733 9.322590 8.502581 7.175790 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888253 4.169710 0.000000 34 H 12.087715 5.279952 3.880098 0.000000 35 H 13.420583 6.260895 7.392822 4.274395 0.000000 36 H 8.653969 6.855799 5.464894 4.526468 5.862967 37 H 6.618836 10.758323 7.262210 7.075686 10.179825 38 H 4.588075 12.561590 9.286300 8.955212 11.550106 39 H 2.678282 14.695435 11.625173 11.135783 13.265600 40 H 2.681387 13.367463 11.395336 10.372392 11.185842 41 H 4.605842 10.951795 8.968524 7.956037 9.060818 42 H 10.920447 4.594641 3.848516 4.533209 6.157556 43 H 10.698619 5.142810 2.789338 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633229 2.222180 0.000000 39 H 8.349040 4.673286 2.454423 0.000000 40 H 6.552873 6.340788 4.963503 4.307965 0.000000 41 H 4.120344 4.806896 4.304907 4.963067 2.480752 42 H 2.699988 7.107929 8.515269 10.422600 8.900268 43 H 3.316403 6.056003 7.685220 9.791489 9.029248 41 42 43 41 H 0.000000 42 H 6.537770 0.000000 43 H 6.659561 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876428010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000055 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3231 1123. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2186. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1969 1852. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000148 -0.000000040 -0.000000151 2 9 -0.000000569 0.000000245 0.000000238 3 9 -0.000000324 0.000000114 0.000000060 4 8 -0.000000170 0.000000134 -0.000000149 5 1 -0.000000142 0.000000096 -0.000000063 6 7 -0.000000453 0.000000375 -0.000000408 7 7 -0.000000496 0.000000331 -0.000000263 8 7 -0.000000303 0.000000273 -0.000000298 9 7 0.000000183 -0.000000096 -0.000000013 10 7 0.000000894 -0.000000573 0.000000331 11 6 -0.000000575 0.000000389 -0.000000309 12 6 -0.000000426 0.000000314 -0.000000389 13 6 -0.000000219 0.000000176 -0.000000224 14 6 -0.000000170 0.000000124 -0.000000091 15 6 -0.000000319 0.000000156 0.000000040 16 6 -0.000000347 0.000000196 0.000000128 17 6 -0.000000486 0.000000216 0.000000212 18 6 -0.000000533 0.000000248 0.000000311 19 6 -0.000000464 0.000000180 0.000000244 20 6 -0.000000288 0.000000162 0.000000122 21 6 -0.000000057 0.000000065 -0.000000041 22 6 0.000000080 -0.000000045 -0.000000015 23 6 0.000000305 -0.000000168 -0.000000097 24 6 0.000000339 -0.000000168 0.000000055 25 6 0.000000426 -0.000000246 0.000000069 26 6 0.000000569 -0.000000337 0.000000060 27 6 0.000000668 -0.000000370 0.000000126 28 6 0.000000673 -0.000000420 0.000000217 29 6 0.000000546 -0.000000379 0.000000275 30 6 0.000000421 -0.000000274 0.000000178 31 6 0.000000805 -0.000000537 0.000000202 32 1 -0.000000666 0.000000450 -0.000000318 33 1 -0.000000287 0.000000261 -0.000000416 34 1 -0.000000360 0.000000185 0.000000032 35 1 -0.000000610 0.000000238 0.000000394 36 1 -0.000000067 0.000000015 0.000000046 37 1 0.000000389 -0.000000212 -0.000000104 38 1 0.000000576 -0.000000329 -0.000000033 39 1 0.000000790 -0.000000461 0.000000072 40 1 0.000000536 -0.000000381 0.000000303 41 1 0.000000329 -0.000000227 0.000000193 42 1 -0.000000227 0.000000168 -0.000000194 43 1 -0.000000119 0.000000150 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000894 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000014 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= -2.55D-11 DEPred=-7.96D-12 R= 3.20D+00 Trust test= 3.20D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00084 0.00367 0.00414 0.00468 0.00873 Eigenvalues --- 0.01253 0.01471 0.01484 0.01623 0.01738 Eigenvalues --- 0.01762 0.01807 0.01955 0.02009 0.02017 Eigenvalues --- 0.02021 0.02067 0.02084 0.02090 0.02127 Eigenvalues --- 0.02136 0.02138 0.02161 0.02170 0.02229 Eigenvalues --- 0.02255 0.02307 0.02354 0.02420 0.02447 Eigenvalues --- 0.02537 0.03828 0.04351 0.04603 0.04948 Eigenvalues --- 0.05511 0.06333 0.06360 0.07092 0.07682 Eigenvalues --- 0.07884 0.08018 0.09509 0.12729 0.13138 Eigenvalues --- 0.15434 0.15581 0.15772 0.15951 0.15993 Eigenvalues --- 0.15996 0.16003 0.16009 0.16036 0.16143 Eigenvalues --- 0.16272 0.17267 0.19110 0.19776 0.22053 Eigenvalues --- 0.22725 0.22806 0.23086 0.23435 0.23757 Eigenvalues --- 0.23970 0.24223 0.24460 0.24615 0.24912 Eigenvalues --- 0.25052 0.25123 0.25369 0.25736 0.25814 Eigenvalues --- 0.26332 0.27915 0.31263 0.32791 0.33638 Eigenvalues --- 0.34412 0.34707 0.35021 0.35092 0.35306 Eigenvalues --- 0.35380 0.35399 0.35467 0.35569 0.35655 Eigenvalues --- 0.35934 0.35970 0.36478 0.36645 0.38972 Eigenvalues --- 0.39283 0.39803 0.40462 0.41482 0.41920 Eigenvalues --- 0.42472 0.43031 0.44143 0.44288 0.44977 Eigenvalues --- 0.45303 0.45874 0.46055 0.46114 0.48602 Eigenvalues --- 0.48714 0.49698 0.50656 0.50715 0.51090 Eigenvalues --- 0.52390 0.53127 0.53938 0.54650 0.55095 Eigenvalues --- 0.58749 0.64755 1.25606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.46784988D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.38020493D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 -0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68544 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79791 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91755 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25803 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05728 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00000 -0.00000 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08533 -0.00000 0.00000 -0.00004 -0.00004 -3.08537 D80 0.05607 -0.00000 0.00000 -0.00004 -0.00004 0.05603 D81 0.06658 -0.00000 0.00000 -0.00004 -0.00004 0.06654 D82 -3.07520 -0.00000 0.00000 -0.00004 -0.00004 -3.07524 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.221014D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176959 5.324438 7.730521 2 9 0 -0.345255 7.440232 1.384823 3 9 0 2.915196 10.183506 4.809107 4 8 0 2.686220 5.923073 5.016027 5 1 0 1.735585 5.738096 4.988325 6 7 0 5.237214 6.058952 1.638484 7 7 0 4.965533 8.136538 2.516588 8 7 0 4.761335 7.181341 3.468195 9 7 0 1.864880 7.709846 8.758800 10 7 0 -0.067461 9.173214 15.990908 11 6 0 5.246099 7.410415 1.445888 12 6 0 4.925254 5.954687 2.919457 13 6 0 4.394422 7.546041 4.821060 14 6 0 2.881242 7.326785 5.120912 15 6 0 1.987799 8.114013 4.088869 16 6 0 1.181342 7.416922 3.179040 17 6 0 0.431724 8.130400 2.250216 18 6 0 0.407721 9.530759 2.237852 19 6 0 1.238072 10.190902 3.119455 20 6 0 2.023802 9.509806 4.007008 21 6 0 2.526959 7.837113 6.468037 22 6 0 2.183648 7.112161 7.598610 23 6 0 1.746376 5.482862 9.371889 24 6 0 1.628280 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077135 6.425036 12.171939 27 6 0 0.734160 6.899688 13.431080 28 6 0 0.574090 8.280098 13.638614 29 6 0 0.763111 9.173594 12.570397 30 6 0 1.105598 8.688937 11.315400 31 6 0 0.220105 8.773635 14.936599 32 1 0 5.471128 7.870688 0.493737 33 1 0 4.806401 5.042288 3.484517 34 1 0 1.164854 6.335407 3.135105 35 1 0 -0.299302 10.040419 1.586045 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593149 4.604662 9.982465 38 1 0 1.200809 5.356287 12.036533 39 1 0 0.590928 6.210121 14.255362 40 1 0 0.640112 10.238931 12.730621 41 1 0 1.252250 9.372727 10.488054 42 1 0 4.647677 8.595015 4.955575 43 1 0 4.965735 6.936648 5.525699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148849 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271596 0.000000 5 H 2.808125 4.495819 4.602746 0.968861 0.000000 6 N 6.856937 5.756408 5.697066 4.234835 4.856520 7 N 6.547454 5.474505 3.694536 4.042510 4.721713 8 N 5.319259 5.521297 3.770844 2.878389 3.680885 9 N 2.616280 7.702787 4.777261 4.227944 4.256876 10 N 9.385334 14.711157 11.616782 11.772604 11.666527 11 C 7.298462 5.591768 4.943115 4.638002 5.260155 12 C 5.576440 5.686846 5.049160 3.067552 3.808033 13 C 4.279910 5.855209 3.023983 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591203 3.634418 2.379413 2.479442 2.552962 16 C 5.107419 2.355898 3.649295 2.805489 2.529655 17 C 6.399454 1.352381 4.114705 4.195802 3.862695 18 C 7.140922 2.380112 3.650323 5.091681 4.869560 19 C 6.769484 3.616913 2.380698 4.889631 4.854655 20 C 5.604045 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687321 22 C 1.792596 6.716706 4.213033 2.887256 2.983690 23 C 1.704285 8.485248 6.654410 4.477793 4.391001 24 C 2.575613 8.616089 6.109847 4.933609 4.885112 25 C 4.012640 9.845483 7.107091 6.396307 6.324685 26 C 4.706072 10.927749 8.468522 7.351748 7.246361 27 C 6.087648 12.106595 9.480443 8.693529 8.580924 28 C 6.797844 12.316898 9.330806 9.185079 9.090564 29 C 6.343450 11.373218 8.117205 8.445872 8.380702 30 C 5.031802 10.113387 6.916663 7.059071 7.009724 31 C 8.225193 13.628948 10.574372 10.612501 10.510915 32 H 8.349012 5.899970 5.523073 5.656856 6.221218 33 H 5.002212 6.057921 5.635895 2.759795 3.489341 34 H 4.812927 2.562139 4.546849 2.454066 2.029024 35 H 8.131847 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131306 2.227267 3.386206 3.646608 37 H 2.435192 9.258365 7.722366 5.253429 5.123123 38 H 4.415384 10.963215 8.858716 7.198278 7.078771 39 H 6.772996 12.963040 10.508175 9.478290 9.349387 40 H 7.177405 11.727353 8.241934 9.073487 9.022235 41 H 4.984749 9.442213 5.972704 6.625668 6.609930 42 H 4.949894 6.246052 2.355047 3.315154 4.079625 43 H 3.903555 6.753301 3.906443 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982930 6.054689 0.000000 10 N 15.615066 14.420923 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822345 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559206 3.367413 2.991256 4.688999 12.124543 16 C 4.546151 3.908553 3.599369 5.629098 12.991845 17 C 5.268571 4.541631 4.596707 6.677759 13.789245 18 C 5.978016 4.774431 5.097789 6.925446 13.765907 19 C 5.937965 4.298584 4.646769 6.192797 12.977457 20 C 5.276771 3.572253 3.634027 5.083762 12.169656 21 C 5.816521 4.652982 3.797568 2.387915 9.959983 22 C 6.779131 5.883466 4.869249 1.343458 8.930067 23 C 8.504316 8.024968 6.843129 2.312873 7.792312 24 C 8.910698 8.072549 7.028160 1.347992 6.880270 25 C 10.333887 9.380047 8.391956 2.446205 5.404211 26 C 11.331105 10.548681 9.481587 3.731059 4.842222 27 C 12.651074 11.771170 10.749723 4.874945 3.516282 28 C 13.064507 11.958463 11.053403 5.079756 2.596638 29 C 12.215781 10.945999 10.139277 4.229034 3.519907 30 C 10.845726 9.624101 8.787257 2.841009 4.844684 31 C 14.469995 13.310959 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508630 33 H 2.151057 3.246012 2.139590 6.602005 14.043821 34 H 4.347460 4.251093 3.709612 5.831386 13.222837 35 H 6.819665 5.675311 6.109571 7.846251 14.432805 36 H 6.330602 4.816316 4.216475 2.561322 9.749123 37 H 9.220422 8.921123 7.688458 3.348636 7.728563 38 H 11.176123 10.608124 9.456457 4.089470 5.640437 39 H 13.446057 12.674662 11.605970 5.838179 3.496500 40 H 12.713815 11.289632 10.588951 4.865357 3.502268 41 H 10.255532 8.880366 8.148268 2.476047 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014384 43 H 3.994307 3.239519 2.082060 4.545996 11.826069 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254048 3.828688 2.578862 1.575780 0.000000 16 C 4.418836 4.027703 3.610650 2.582374 1.401463 17 C 4.933917 5.037204 4.759590 3.858346 2.408793 18 C 5.341626 5.801808 5.148384 4.391793 2.816040 19 C 5.157153 5.619683 4.455704 3.861218 2.411498 20 C 4.620604 4.715937 3.184163 2.596453 1.398656 21 C 5.726934 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545325 3.576389 2.582961 3.655180 23 C 8.876093 7.208451 5.654989 4.770616 5.906906 24 C 9.076191 7.634027 5.697126 4.821063 5.816155 25 C 10.439635 9.060370 7.015976 6.190125 7.090581 26 C 11.549866 10.031833 8.142264 7.333821 8.307705 27 C 12.816524 11.355727 9.378046 8.593676 9.503847 28 C 13.086122 11.800021 9.637585 8.875979 9.655247 29 C 12.122734 10.992063 8.711347 7.961909 8.634749 30 C 10.778945 9.620694 7.368787 6.586353 7.302846 31 C 14.460922 13.209716 11.011632 10.272426 11.010590 32 H 1.081240 3.138974 4.471065 5.330487 5.011763 33 H 3.155530 1.079764 2.867901 3.406311 4.212511 34 H 4.545950 3.785770 3.839035 2.805753 2.179528 35 H 6.139059 6.765144 6.222403 5.474939 3.899487 36 H 6.015258 5.294005 2.916864 2.195718 2.687376 37 H 9.699971 7.925375 6.568024 5.718726 6.870645 38 H 11.521527 9.866643 8.188848 7.384614 8.449246 39 H 13.681885 12.138961 10.259498 9.483177 10.437128 40 H 12.512427 11.531528 9.160113 8.450499 9.000634 41 H 10.077811 9.080618 6.732373 5.970403 6.563152 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542037 5.719385 6.143392 5.516846 4.321326 23 C 6.512391 7.710771 8.310954 7.843273 6.713806 24 C 6.611914 7.705108 8.076166 7.444840 6.350593 25 C 7.918782 8.923524 9.173245 8.481606 7.461715 26 C 9.048035 10.087884 10.429752 9.805871 8.779412 27 C 10.274816 11.252460 11.502933 10.835849 9.863520 28 C 10.512684 11.390272 11.470363 10.711897 9.817417 29 C 9.563389 10.378064 10.344823 9.517395 8.662217 30 C 8.235540 9.107339 9.143171 8.333484 7.411445 31 C 11.874546 12.704442 12.722681 11.945283 11.101857 32 H 5.081242 5.343058 5.606769 5.495139 5.187855 33 H 4.344336 5.495246 6.406944 6.274908 5.289100 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886688 3.923042 2.705329 37 H 7.373261 8.577144 9.254766 8.856244 7.742867 38 H 9.094052 10.200941 10.680326 10.143430 9.077572 39 H 11.157503 12.158797 12.469193 11.843726 10.861391 40 H 9.974436 10.692438 10.519208 9.629869 8.862711 41 H 7.566498 8.371297 8.294821 7.413897 6.528249 42 H 4.069332 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052309 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234857 4.283653 2.807575 29 C 6.491235 5.566515 4.981843 3.770189 2.428846 30 C 5.122773 4.178868 3.803518 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660445 7.865247 9.919530 10.075921 11.420020 33 H 4.680629 5.299903 6.649737 7.247983 8.695853 34 H 3.901139 4.643723 6.321588 6.648669 8.021568 35 H 6.056084 7.133770 9.250702 8.982385 10.017954 36 H 1.083879 2.089339 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238695 4.872805 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664785 3.412141 40 H 6.967703 6.204574 5.926643 4.637591 3.412105 41 H 4.488155 3.785043 4.076890 2.677504 2.150975 42 H 2.712822 3.905884 6.132444 5.934987 7.127304 43 H 2.765224 3.473871 5.222159 5.384251 6.697789 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560951 13.811465 14.033403 13.027229 11.697683 33 H 9.554618 10.907209 11.467413 10.768895 9.397698 34 H 9.037704 10.320418 10.698343 9.861107 8.512335 35 H 11.270613 12.297849 12.211714 11.069602 9.922731 36 H 6.274861 7.346706 7.334844 6.233893 4.933027 37 H 2.893757 4.230598 5.283440 5.316154 4.323856 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338674 9.488095 9.596273 8.567971 7.280283 43 H 7.717219 8.966753 9.322596 8.502573 7.175780 31 32 33 34 35 31 C 0.000000 32 H 15.394312 0.000000 33 H 12.888260 4.169710 0.000000 34 H 12.087711 5.279953 3.880091 0.000000 35 H 13.420574 6.260889 7.392815 4.274395 0.000000 36 H 8.653967 6.855795 5.464893 4.526469 5.862968 37 H 6.618839 10.758327 7.262219 7.075680 10.179818 38 H 4.588075 12.561608 9.286327 8.955188 11.550070 39 H 2.678282 14.695448 11.625195 11.135763 13.265568 40 H 2.681387 13.367447 11.395329 10.372405 11.185861 41 H 4.605842 10.951778 8.968513 7.956055 9.060844 42 H 10.920446 4.594640 3.848516 4.533210 6.157558 43 H 10.698625 5.142810 2.789339 4.530245 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633234 2.222176 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552867 6.340792 4.963502 4.307965 0.000000 41 H 4.120336 4.806899 4.304907 4.963067 2.480752 42 H 2.699986 7.107931 8.515294 10.422619 8.900247 43 H 3.316404 6.056010 7.685257 9.791517 9.029231 41 42 43 41 H 0.000000 42 H 6.537744 0.000000 43 H 6.659537 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878890339 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000036 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3390 2684. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3224 1000. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000000069 -0.000000127 2 9 -0.000000547 0.000000268 0.000000268 3 9 -0.000000207 0.000000168 0.000000109 4 8 -0.000000202 0.000000093 -0.000000148 5 1 -0.000000082 0.000000111 -0.000000056 6 7 -0.000000542 0.000000370 -0.000000399 7 7 -0.000000424 0.000000273 -0.000000269 8 7 -0.000000392 0.000000267 -0.000000244 9 7 0.000000207 -0.000000133 0.000000031 10 7 0.000000891 -0.000000568 0.000000346 11 6 -0.000000547 0.000000444 -0.000000364 12 6 -0.000000297 0.000000299 -0.000000391 13 6 -0.000000241 0.000000150 -0.000000249 14 6 -0.000000152 0.000000186 -0.000000078 15 6 -0.000000293 0.000000143 0.000000073 16 6 -0.000000400 0.000000234 0.000000053 17 6 -0.000000505 0.000000204 0.000000182 18 6 -0.000000516 0.000000212 0.000000286 19 6 -0.000000440 0.000000182 0.000000244 20 6 -0.000000475 0.000000135 0.000000094 21 6 -0.000000057 -0.000000013 -0.000000036 22 6 0.000000075 0.000000014 -0.000000045 23 6 0.000000310 -0.000000151 -0.000000058 24 6 0.000000270 -0.000000171 0.000000008 25 6 0.000000440 -0.000000272 0.000000097 26 6 0.000000577 -0.000000343 0.000000025 27 6 0.000000691 -0.000000390 0.000000144 28 6 0.000000672 -0.000000422 0.000000231 29 6 0.000000524 -0.000000354 0.000000244 30 6 0.000000430 -0.000000284 0.000000165 31 6 0.000000797 -0.000000536 0.000000215 32 1 -0.000000667 0.000000454 -0.000000327 33 1 -0.000000289 0.000000274 -0.000000401 34 1 -0.000000360 0.000000211 0.000000042 35 1 -0.000000613 0.000000227 0.000000407 36 1 -0.000000060 0.000000033 0.000000022 37 1 0.000000397 -0.000000195 -0.000000111 38 1 0.000000591 -0.000000311 -0.000000027 39 1 0.000000796 -0.000000454 0.000000074 40 1 0.000000528 -0.000000385 0.000000305 41 1 0.000000316 -0.000000232 0.000000189 42 1 -0.000000211 0.000000169 -0.000000205 43 1 -0.000000140 0.000000162 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000891 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000018 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 DE= 4.09D-12 DEPred=-3.22D-12 R=-1.27D+00 Trust test=-1.27D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00086 0.00360 0.00419 0.00470 0.00866 Eigenvalues --- 0.01254 0.01470 0.01483 0.01624 0.01738 Eigenvalues --- 0.01761 0.01807 0.01954 0.02006 0.02016 Eigenvalues --- 0.02020 0.02062 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02143 0.02161 0.02170 0.02233 Eigenvalues --- 0.02261 0.02307 0.02356 0.02419 0.02447 Eigenvalues --- 0.02536 0.03841 0.04347 0.04603 0.04945 Eigenvalues --- 0.05512 0.06309 0.06349 0.07083 0.07675 Eigenvalues --- 0.07894 0.08018 0.09498 0.12729 0.13148 Eigenvalues --- 0.15408 0.15589 0.15759 0.15950 0.15992 Eigenvalues --- 0.15995 0.16004 0.16009 0.16034 0.16146 Eigenvalues --- 0.16274 0.17306 0.19129 0.19759 0.22049 Eigenvalues --- 0.22672 0.22787 0.23073 0.23430 0.23750 Eigenvalues --- 0.23976 0.24232 0.24441 0.24619 0.24915 Eigenvalues --- 0.25052 0.25116 0.25376 0.25762 0.25843 Eigenvalues --- 0.26321 0.27934 0.31227 0.32767 0.33655 Eigenvalues --- 0.34409 0.34708 0.35022 0.35095 0.35304 Eigenvalues --- 0.35382 0.35400 0.35470 0.35568 0.35655 Eigenvalues --- 0.35936 0.35972 0.36405 0.36647 0.38978 Eigenvalues --- 0.39262 0.39799 0.40475 0.41495 0.41920 Eigenvalues --- 0.42446 0.42982 0.44142 0.44292 0.44979 Eigenvalues --- 0.45305 0.45880 0.46056 0.46114 0.48590 Eigenvalues --- 0.48751 0.49691 0.50649 0.50704 0.51077 Eigenvalues --- 0.52398 0.53156 0.53965 0.54661 0.55118 Eigenvalues --- 0.58735 0.64724 1.25610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.39733042D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.62255242D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 -0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09034 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 -0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25803 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05728 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 -0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00000 0.00000 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08537 0.00000 0.00000 0.00004 0.00004 -3.08534 D80 0.05603 0.00000 0.00000 0.00003 0.00003 0.05607 D81 0.06654 0.00000 0.00000 0.00004 0.00004 0.06658 D82 -3.07524 0.00000 0.00000 0.00004 0.00004 -3.07520 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.776346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176950 5.324438 7.730519 2 9 0 -0.345253 7.440252 1.384816 3 9 0 2.915206 10.183506 4.809109 4 8 0 2.686210 5.923074 5.016024 5 1 0 1.735574 5.738102 4.988322 6 7 0 5.237213 6.058938 1.638489 7 7 0 4.965537 8.136526 2.516590 8 7 0 4.761334 7.181331 3.468198 9 7 0 1.864877 7.709847 8.758799 10 7 0 -0.067459 9.173210 15.990910 11 6 0 5.246103 7.410401 1.445891 12 6 0 4.925250 5.954676 2.919462 13 6 0 4.394420 7.546035 4.821062 14 6 0 2.881238 7.326786 5.120911 15 6 0 1.987800 8.114019 4.088868 16 6 0 1.181341 7.416933 3.179036 17 6 0 0.431728 8.130415 2.250212 18 6 0 0.407732 9.530774 2.237849 19 6 0 1.238084 10.190913 3.119455 20 6 0 2.023810 9.509812 4.007009 21 6 0 2.526956 7.837113 6.468036 22 6 0 2.183643 7.112162 7.598609 23 6 0 1.746369 5.482863 9.371887 24 6 0 1.628278 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077175 6.425038 12.171948 27 6 0 0.734201 6.899689 13.431090 28 6 0 0.574091 8.280096 13.638615 29 6 0 0.763072 9.173589 12.570389 30 6 0 1.105558 8.688934 11.315391 31 6 0 0.220106 8.773631 14.936600 32 1 0 5.471135 7.870671 0.493739 33 1 0 4.806393 5.042278 3.484523 34 1 0 1.164848 6.335418 3.135100 35 1 0 -0.299288 10.040439 1.586042 36 1 0 2.527815 8.913273 6.597167 37 1 0 1.593139 4.604663 9.982462 38 1 0 1.200884 5.356292 12.036549 39 1 0 0.591002 6.210125 14.255379 40 1 0 0.640041 10.238924 12.730607 41 1 0 1.252180 9.372722 10.488039 42 1 0 4.647679 8.595008 4.955576 43 1 0 4.965728 6.936640 5.525702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148854 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967622 4.271596 0.000000 5 H 2.808126 4.495821 4.602746 0.968861 0.000000 6 N 6.856932 5.756414 5.697070 4.234833 4.856520 7 N 6.547451 5.474504 3.694540 4.042508 4.721712 8 N 5.319255 5.521299 3.770847 2.878387 3.680885 9 N 2.616281 7.702790 4.777262 4.227944 4.256876 10 N 9.385333 14.711162 11.616784 11.772604 11.666526 11 C 7.298458 5.591769 4.943120 4.638000 5.260154 12 C 5.576435 5.686851 5.049164 3.067551 3.808034 13 C 4.279907 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107423 2.355898 3.649295 2.805489 2.529657 17 C 6.399459 1.352381 4.114705 4.195803 3.862697 18 C 7.140926 2.380112 3.650323 5.091681 4.869562 19 C 6.769487 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716708 4.213033 2.887256 2.983690 23 C 1.704285 8.485255 6.654410 4.477793 4.391003 24 C 2.575613 8.616095 6.109847 4.933609 4.885112 25 C 4.012640 9.845489 7.107092 6.396307 6.324686 26 C 4.706072 10.927770 8.468520 7.351749 7.246368 27 C 6.087647 12.106615 9.480443 8.693529 8.580930 28 C 6.797843 12.316904 9.330808 9.185079 9.090564 29 C 6.343450 11.373208 8.117209 8.445871 8.380696 30 C 5.031801 10.113376 6.916667 7.059070 7.009717 31 C 8.225192 13.628954 10.574374 10.612501 10.510914 32 H 8.349008 5.899970 5.523078 5.656854 6.221217 33 H 5.002206 6.057929 5.635898 2.759796 3.489343 34 H 4.812931 2.562139 4.546849 2.454067 2.029026 35 H 8.131852 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258372 7.722366 5.253430 5.123125 38 H 4.415384 10.963249 8.858712 7.198278 7.078783 39 H 6.772996 12.963070 10.508174 9.478290 9.349396 40 H 7.177405 11.727332 8.241940 9.073487 9.022226 41 H 4.984748 9.442187 5.972711 6.625667 6.609918 42 H 4.949892 6.246051 2.355046 3.315154 4.079625 43 H 3.903549 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982930 6.054688 0.000000 10 N 15.615064 14.420925 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822343 14.357885 13 C 3.612551 2.446517 1.448404 4.683075 12.137610 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559210 3.367414 2.991258 4.689000 12.124545 16 C 4.546155 3.908553 3.599371 5.629101 12.991849 17 C 5.268577 4.541632 4.596709 6.677761 13.789249 18 C 5.978023 4.774433 5.097792 6.925448 13.765913 19 C 5.937971 4.298587 4.646772 6.192799 12.977462 20 C 5.276777 3.572257 3.634030 5.083763 12.169659 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779129 5.883466 4.869247 1.343458 8.930067 23 C 8.504310 8.024965 6.843125 2.312873 7.792311 24 C 8.910694 8.072548 7.028157 1.347992 6.880270 25 C 10.333884 9.380047 8.391953 2.446206 5.404211 26 C 11.331094 10.548672 9.481575 3.731058 4.842222 27 C 12.651063 11.771163 10.749714 4.874945 3.516282 28 C 13.064504 11.958464 11.053401 5.079756 2.596638 29 C 12.215786 10.946008 10.139284 4.229035 3.519907 30 C 10.845731 9.624110 8.787264 2.841011 4.844684 31 C 14.469992 13.310961 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602001 14.043815 34 H 4.347463 4.251091 3.709613 5.831388 13.222840 35 H 6.819673 5.675313 6.109574 7.846254 14.432812 36 H 6.330603 4.816319 4.216476 2.561323 9.749125 37 H 9.220416 8.921120 7.688454 3.348636 7.728561 38 H 11.176104 10.608107 9.456438 4.089469 5.640437 39 H 13.446042 12.674650 11.605955 5.838178 3.496500 40 H 12.713825 11.289647 10.588963 4.865358 3.502268 41 H 10.255544 8.880383 8.148284 2.476050 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014385 43 H 3.994307 3.239519 2.082060 4.545992 11.826065 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418838 4.027708 3.610650 2.582374 1.401463 17 C 4.933919 5.037210 4.759590 3.858346 2.408793 18 C 5.341630 5.801814 5.148384 4.391793 2.816040 19 C 5.157158 5.619688 4.455705 3.861218 2.411498 20 C 4.620609 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576388 2.582961 3.655181 23 C 8.876089 7.208445 5.654985 4.770616 5.906908 24 C 9.076189 7.634022 5.697123 4.821063 5.816157 25 C 10.439633 9.060366 7.015973 6.190125 7.090584 26 C 11.549857 10.031820 8.142252 7.333819 8.307712 27 C 12.816516 11.355715 9.378036 8.593675 9.503853 28 C 13.086122 11.800018 9.637583 8.875979 9.655249 29 C 12.122741 10.992067 8.711354 7.961911 8.634747 30 C 10.778952 9.620699 7.368796 6.586355 7.302843 31 C 14.460923 13.209713 11.011631 10.272426 11.010592 32 H 1.081240 3.138974 4.471065 5.330487 5.011765 33 H 3.155530 1.079764 2.867901 3.406312 4.212516 34 H 4.545949 3.785774 3.839035 2.805753 2.179528 35 H 6.139064 6.765151 6.222403 5.474939 3.899487 36 H 6.015260 5.294006 2.916865 2.195718 2.687375 37 H 9.699967 7.925369 6.568021 5.718726 6.870647 38 H 11.521510 9.866623 8.188828 7.384611 8.449256 39 H 13.681872 12.138945 10.259483 9.483176 10.437136 40 H 12.512440 11.531538 9.160126 8.450502 9.000629 41 H 10.077826 9.080630 6.732391 5.970406 6.563144 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542039 5.719387 6.143394 5.516847 4.321326 23 C 6.512395 7.710777 8.310959 7.843277 6.713808 24 C 6.611918 7.705112 8.076170 7.444844 6.350595 25 C 7.918786 8.923530 9.173250 8.481610 7.461717 26 C 9.048048 10.087901 10.429768 9.805882 8.779418 27 C 10.274828 11.252476 11.502949 10.835860 9.863526 28 C 10.512688 11.390277 11.470368 10.711902 9.817420 29 C 9.563383 10.378056 10.344816 9.517391 8.662216 30 C 8.235533 9.107331 9.143163 8.333479 7.411443 31 C 11.874549 12.704447 12.722687 11.945287 11.101859 32 H 5.081243 5.343060 5.606773 5.495145 5.187860 33 H 4.344342 5.495254 6.406950 6.274914 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373266 8.577150 9.254772 8.856248 7.742869 38 H 9.094073 10.200968 10.680352 10.143446 9.077580 39 H 11.157521 12.158821 12.469216 11.843741 10.861398 40 H 9.974425 10.692422 10.519192 9.629860 8.862707 41 H 7.566482 8.371276 8.294800 7.413883 6.528243 42 H 4.069331 5.030813 5.122387 4.188507 2.936211 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642641 5.716692 4.240630 32 H 6.660446 7.865247 9.919527 10.075920 11.420019 33 H 4.680629 5.299900 6.649730 7.247977 8.695846 34 H 3.901139 4.643725 6.321592 6.648672 8.021571 35 H 6.056085 7.133772 9.250708 8.982390 10.017959 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943703 38 H 6.238692 4.872803 2.722866 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926642 4.637591 3.412105 41 H 4.488159 3.785044 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132442 5.934985 7.127303 43 H 2.765223 3.473867 5.222153 5.384245 6.697783 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560943 13.811459 14.033404 13.027237 11.697691 33 H 9.554603 10.907195 11.467407 10.768897 9.397701 34 H 9.037717 10.320429 10.698346 9.861101 8.512327 35 H 11.270633 12.297868 12.211721 11.069594 9.922721 36 H 6.274859 7.346705 7.334845 6.233897 4.933030 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338663 9.488085 9.596274 8.567982 7.280295 43 H 7.717199 8.966736 9.322592 8.502581 7.175789 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888254 4.169710 0.000000 34 H 12.087714 5.279952 3.880098 0.000000 35 H 13.420581 6.260894 7.392822 4.274395 0.000000 36 H 8.653969 6.855798 5.464894 4.526468 5.862967 37 H 6.618837 10.758324 7.262212 7.075685 10.179824 38 H 4.588075 12.561592 9.286304 8.955210 11.550101 39 H 2.678282 14.695436 11.625176 11.135780 13.265596 40 H 2.681387 13.367461 11.395336 10.372393 11.185842 41 H 4.605842 10.951793 8.968523 7.956039 9.060819 42 H 10.920447 4.594641 3.848516 4.533209 6.157557 43 H 10.698620 5.142810 2.789338 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633230 2.222180 0.000000 39 H 8.349041 4.673286 2.454423 0.000000 40 H 6.552872 6.340788 4.963502 4.307965 0.000000 41 H 4.120343 4.806896 4.304907 4.963067 2.480752 42 H 2.699988 7.107929 8.515272 10.422603 8.900266 43 H 3.316404 6.056005 7.685225 9.791492 9.029247 41 42 43 41 H 0.000000 42 H 6.537768 0.000000 43 H 6.659559 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876849467 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000032 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3055. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3427 2718. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3055. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2502 1748. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000000044 -0.000000145 2 9 -0.000000564 0.000000248 0.000000246 3 9 -0.000000268 0.000000161 0.000000106 4 8 -0.000000155 0.000000136 -0.000000153 5 1 -0.000000159 0.000000091 -0.000000061 6 7 -0.000000460 0.000000400 -0.000000433 7 7 -0.000000498 0.000000312 -0.000000234 8 7 -0.000000312 0.000000306 -0.000000308 9 7 0.000000181 -0.000000092 0.000000013 10 7 0.000000894 -0.000000580 0.000000313 11 6 -0.000000567 0.000000365 -0.000000314 12 6 -0.000000420 0.000000312 -0.000000364 13 6 -0.000000206 0.000000171 -0.000000250 14 6 -0.000000163 0.000000127 -0.000000110 15 6 -0.000000310 0.000000104 0.000000048 16 6 -0.000000362 0.000000186 0.000000112 17 6 -0.000000480 0.000000248 0.000000221 18 6 -0.000000532 0.000000244 0.000000310 19 6 -0.000000494 0.000000174 0.000000209 20 6 -0.000000340 0.000000151 0.000000089 21 6 -0.000000055 0.000000060 -0.000000037 22 6 0.000000075 -0.000000060 0.000000001 23 6 0.000000303 -0.000000165 -0.000000084 24 6 0.000000341 -0.000000181 0.000000023 25 6 0.000000427 -0.000000256 0.000000073 26 6 0.000000568 -0.000000339 0.000000056 27 6 0.000000674 -0.000000406 0.000000106 28 6 0.000000671 -0.000000426 0.000000212 29 6 0.000000553 -0.000000364 0.000000245 30 6 0.000000426 -0.000000270 0.000000167 31 6 0.000000796 -0.000000511 0.000000266 32 1 -0.000000668 0.000000451 -0.000000315 33 1 -0.000000287 0.000000251 -0.000000417 34 1 -0.000000356 0.000000190 0.000000034 35 1 -0.000000599 0.000000234 0.000000403 36 1 -0.000000069 0.000000030 0.000000047 37 1 0.000000390 -0.000000194 -0.000000112 38 1 0.000000576 -0.000000322 -0.000000033 39 1 0.000000786 -0.000000464 0.000000079 40 1 0.000000535 -0.000000369 0.000000308 41 1 0.000000330 -0.000000228 0.000000197 42 1 -0.000000230 0.000000172 -0.000000192 43 1 -0.000000121 0.000000149 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000894 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000014 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 DE= 8.19D-12 DEPred=-2.78D-12 R=-2.95D+00 Trust test=-2.95D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00081 0.00372 0.00414 0.00465 0.00873 Eigenvalues --- 0.01253 0.01471 0.01484 0.01623 0.01738 Eigenvalues --- 0.01762 0.01810 0.01955 0.02010 0.02017 Eigenvalues --- 0.02022 0.02068 0.02084 0.02090 0.02127 Eigenvalues --- 0.02136 0.02138 0.02161 0.02171 0.02232 Eigenvalues --- 0.02254 0.02308 0.02360 0.02420 0.02448 Eigenvalues --- 0.02536 0.03838 0.04364 0.04604 0.04947 Eigenvalues --- 0.05512 0.06331 0.06371 0.07096 0.07690 Eigenvalues --- 0.07891 0.08018 0.09513 0.12725 0.13139 Eigenvalues --- 0.15441 0.15561 0.15775 0.15947 0.15992 Eigenvalues --- 0.15995 0.16004 0.16009 0.16035 0.16144 Eigenvalues --- 0.16273 0.17269 0.19124 0.19803 0.22054 Eigenvalues --- 0.22721 0.22802 0.23087 0.23392 0.23754 Eigenvalues --- 0.23970 0.24235 0.24461 0.24613 0.24913 Eigenvalues --- 0.25052 0.25121 0.25380 0.25744 0.25821 Eigenvalues --- 0.26343 0.27947 0.31259 0.32806 0.33654 Eigenvalues --- 0.34413 0.34716 0.35023 0.35101 0.35307 Eigenvalues --- 0.35379 0.35400 0.35471 0.35570 0.35658 Eigenvalues --- 0.35939 0.35969 0.36481 0.36659 0.38993 Eigenvalues --- 0.39296 0.39788 0.40453 0.41501 0.41921 Eigenvalues --- 0.42437 0.42961 0.44140 0.44334 0.44985 Eigenvalues --- 0.45287 0.45872 0.46058 0.46116 0.48621 Eigenvalues --- 0.48761 0.49709 0.50630 0.50672 0.51092 Eigenvalues --- 0.52395 0.53176 0.53902 0.54642 0.55110 Eigenvalues --- 0.58754 0.64774 1.25593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.30256554D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.10115485D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65640 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91756 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 -0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08534 -0.00000 0.00000 -0.00005 -0.00005 -3.08539 D80 0.05607 -0.00000 0.00000 -0.00005 -0.00005 0.05602 D81 0.06658 -0.00000 0.00000 -0.00005 -0.00005 0.06653 D82 -3.07520 -0.00000 0.00000 -0.00005 -0.00005 -3.07525 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00001 -0.00001 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.878472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176963 5.324437 7.730522 2 9 0 -0.345256 7.440224 1.384824 3 9 0 2.915191 10.183506 4.809106 4 8 0 2.686225 5.923072 5.016028 5 1 0 1.735589 5.738094 4.988326 6 7 0 5.237214 6.058958 1.638482 7 7 0 4.965532 8.136543 2.516588 8 7 0 4.761335 7.181345 3.468194 9 7 0 1.864881 7.709846 8.758800 10 7 0 -0.067461 9.173216 15.990907 11 6 0 5.246098 7.410421 1.445887 12 6 0 4.925255 5.954691 2.919455 13 6 0 4.394423 7.546044 4.821060 14 6 0 2.881244 7.326785 5.120913 15 6 0 1.987799 8.114011 4.088870 16 6 0 1.181342 7.416917 3.179041 17 6 0 0.431722 8.130394 2.250217 18 6 0 0.407717 9.530752 2.237853 19 6 0 1.238066 10.190898 3.119456 20 6 0 2.023798 9.509804 4.007009 21 6 0 2.526960 7.837112 6.468037 22 6 0 2.183650 7.112161 7.598611 23 6 0 1.746378 5.482862 9.371890 24 6 0 1.628281 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077118 6.425035 12.171935 27 6 0 0.734142 6.899687 13.431076 28 6 0 0.574090 8.280099 13.638614 29 6 0 0.763128 9.173596 12.570400 30 6 0 1.105614 8.688939 11.315403 31 6 0 0.220105 8.773636 14.936598 32 1 0 5.471126 7.870695 0.493736 33 1 0 4.806404 5.042292 3.484515 34 1 0 1.164858 6.335403 3.135106 35 1 0 -0.299308 10.040411 1.586046 36 1 0 2.527815 8.913272 6.597167 37 1 0 1.593154 4.604661 9.982466 38 1 0 1.200778 5.356285 12.036526 39 1 0 0.590897 6.210120 14.255355 40 1 0 0.640141 10.238934 12.730627 41 1 0 1.252279 9.372729 10.488061 42 1 0 4.647676 8.595018 4.955574 43 1 0 4.965738 6.936652 5.525697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148848 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495819 4.602746 0.968861 0.000000 6 N 6.856939 5.756406 5.697065 4.234835 4.856520 7 N 6.547455 5.474505 3.694536 4.042511 4.721713 8 N 5.319260 5.521297 3.770844 2.878389 3.680885 9 N 2.616280 7.702786 4.777261 4.227944 4.256877 10 N 9.385334 14.711155 11.616780 11.772604 11.666527 11 C 7.298463 5.591767 4.943114 4.638003 5.260155 12 C 5.576442 5.686843 5.049160 3.067552 3.808032 13 C 4.279911 5.855209 3.023984 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552961 16 C 5.107418 2.355898 3.649295 2.805488 2.529655 17 C 6.399453 1.352381 4.114705 4.195802 3.862694 18 C 7.140920 2.380112 3.650323 5.091681 4.869560 19 C 6.769483 3.616913 2.380698 4.889630 4.854655 20 C 5.604044 4.095294 1.375433 3.784386 3.907921 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983690 23 C 1.704285 8.485246 6.654410 4.477793 4.391001 24 C 2.575613 8.616088 6.109847 4.933609 4.885112 25 C 4.012641 9.845481 7.107091 6.396307 6.324686 26 C 4.706073 10.927740 8.468522 7.351748 7.246359 27 C 6.087648 12.106588 9.480443 8.693529 8.580923 28 C 6.797844 12.316897 9.330805 9.185079 9.090564 29 C 6.343451 11.373223 8.117203 8.445872 8.380705 30 C 5.031802 10.113393 6.916661 7.059071 7.009727 31 C 8.225193 13.628947 10.574371 10.612501 10.510915 32 H 8.349013 5.899969 5.523072 5.656857 6.221219 33 H 5.002214 6.057918 5.635895 2.759795 3.489339 34 H 4.812927 2.562139 4.546849 2.454066 2.029024 35 H 8.131846 2.608366 4.554294 6.134383 5.850320 36 H 3.779858 6.131307 2.227267 3.386206 3.646608 37 H 2.435192 9.258363 7.722366 5.253429 5.123123 38 H 4.415385 10.963201 8.858718 7.198278 7.078766 39 H 6.772997 12.963028 10.508176 9.478289 9.349383 40 H 7.177406 11.727362 8.241931 9.073487 9.022240 41 H 4.984749 9.442224 5.972701 6.625668 6.609936 42 H 4.949895 6.246052 2.355048 3.315154 4.079625 43 H 3.903557 6.753300 3.906444 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049658 6.982930 6.054690 0.000000 10 N 15.615067 14.420922 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585217 12 C 1.322529 2.219099 1.353759 6.822346 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559204 3.367413 2.991255 4.688998 12.124542 16 C 4.546149 3.908554 3.599368 5.629098 12.991844 17 C 5.268569 4.541632 4.596706 6.677758 13.789243 18 C 5.978014 4.774431 5.097789 6.925445 13.765905 19 C 5.937963 4.298584 4.646768 6.192796 12.977455 20 C 5.276770 3.572253 3.634027 5.083761 12.169654 21 C 5.816521 4.652982 3.797568 2.387915 9.959982 22 C 6.779132 5.883467 4.869249 1.343458 8.930067 23 C 8.504318 8.024969 6.843130 2.312873 7.792312 24 C 8.910699 8.072550 7.028161 1.347992 6.880270 25 C 10.333888 9.380048 8.391957 2.446205 5.404211 26 C 11.331110 10.548685 9.481591 3.731059 4.842222 27 C 12.651078 11.771174 10.749727 4.874946 3.516282 28 C 13.064508 11.958463 11.053403 5.079756 2.596638 29 C 12.215779 10.945996 10.139274 4.229033 3.519907 30 C 10.845724 9.624098 8.787254 2.841009 4.844684 31 C 14.469995 13.310959 12.437141 6.480905 1.163583 32 H 2.155817 2.101959 3.134710 9.018989 16.508629 33 H 2.151057 3.246012 2.139590 6.602006 14.043823 34 H 4.347459 4.251093 3.709612 5.831386 13.222837 35 H 6.819663 5.675311 6.109570 7.846250 14.432803 36 H 6.330601 4.816316 4.216474 2.561322 9.749122 37 H 9.220424 8.921124 7.688460 3.348636 7.728564 38 H 11.176131 10.608131 9.456465 4.089471 5.640437 39 H 13.446063 12.674667 11.605976 5.838179 3.496500 40 H 12.713810 11.289626 10.588945 4.865356 3.502268 41 H 10.255527 8.880359 8.148262 2.476046 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014383 43 H 3.994307 3.239518 2.082060 4.545997 11.826070 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254047 3.828687 2.578862 1.575780 0.000000 16 C 4.418835 4.027701 3.610649 2.582374 1.401463 17 C 4.933916 5.037201 4.759590 3.858346 2.408793 18 C 5.341624 5.801806 5.148384 4.391793 2.816040 19 C 5.157151 5.619681 4.455705 3.861218 2.411498 20 C 4.620603 4.715936 3.184163 2.596453 1.398656 21 C 5.726934 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545325 3.576390 2.582961 3.655180 23 C 8.876094 7.208453 5.654990 4.770616 5.906905 24 C 9.076192 7.634028 5.697127 4.821063 5.816154 25 C 10.439635 9.060372 7.015977 6.190125 7.090580 26 C 11.549870 10.031838 8.142269 7.333822 8.307703 27 C 12.816527 11.355731 9.378050 8.593676 9.503844 28 C 13.086123 11.800022 9.637585 8.875979 9.655246 29 C 12.122731 10.992061 8.711344 7.961909 8.634749 30 C 10.778942 9.620692 7.368784 6.586352 7.302847 31 C 14.460922 13.209717 11.011632 10.272425 11.010589 32 H 1.081240 3.138974 4.471065 5.330487 5.011762 33 H 3.155530 1.079764 2.867901 3.406310 4.212509 34 H 4.545949 3.785768 3.839035 2.805753 2.179528 35 H 6.139057 6.765142 6.222403 5.474939 3.899487 36 H 6.015257 5.294005 2.916864 2.195719 2.687377 37 H 9.699973 7.925377 6.568025 5.718726 6.870644 38 H 11.521534 9.866652 8.188857 7.384616 8.449243 39 H 13.681890 12.138968 10.259505 9.483178 10.437124 40 H 12.512422 11.531524 9.160107 8.450498 9.000636 41 H 10.077805 9.080613 6.732366 5.970401 6.563155 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542037 5.719385 6.143391 5.516845 4.321325 23 C 6.512389 7.710769 8.310952 7.843272 6.713805 24 C 6.611913 7.705106 8.076164 7.444839 6.350592 25 C 7.918781 8.923523 9.173243 8.481605 7.461714 26 C 9.048030 10.087877 10.429745 9.805866 8.779409 27 C 10.274811 11.252453 11.502927 10.835844 9.863517 28 C 10.512683 11.390270 11.470361 10.711896 9.817416 29 C 9.563391 10.378067 10.344826 9.517396 8.662217 30 C 8.235543 9.107343 9.143175 8.333486 7.411445 31 C 11.874545 12.704440 12.722679 11.945281 11.101855 32 H 5.081242 5.343057 5.606768 5.495138 5.187854 33 H 4.344333 5.495243 6.406941 6.274906 5.289098 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886689 3.923042 2.705329 37 H 7.373260 8.577143 9.254765 8.856243 7.742866 38 H 9.094044 10.200930 10.680315 10.143423 9.077568 39 H 11.157497 12.158788 12.469183 11.843719 10.861387 40 H 9.974441 10.692445 10.519214 9.629872 8.862712 41 H 7.566505 8.371307 8.294829 7.413902 6.528251 42 H 4.069332 5.030815 5.122388 4.188509 2.936212 43 H 4.478739 5.719360 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400888 0.000000 25 C 4.826117 3.621706 2.557840 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013641 4.416901 3.789419 2.429174 28 C 7.444938 6.358962 5.234858 4.283653 2.807575 29 C 6.491234 5.566515 4.981844 3.770189 2.428846 30 C 5.122772 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660444 7.865248 9.919532 10.075922 11.420021 33 H 4.680629 5.299904 6.649740 7.247985 8.695855 34 H 3.901139 4.643723 6.321587 6.648669 8.021568 35 H 6.056084 7.133769 9.250700 8.982383 10.017951 36 H 1.083879 2.089339 4.480786 3.885765 4.940460 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238697 4.872806 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664786 3.412141 40 H 6.967702 6.204573 5.926644 4.637591 3.412105 41 H 4.488153 3.785042 4.076891 2.677504 2.150975 42 H 2.712821 3.905884 6.132446 5.934987 7.127304 43 H 2.765225 3.473872 5.222162 5.384253 6.697791 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431514 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560955 13.811468 14.033403 13.027226 11.697680 33 H 9.554623 10.907214 11.467415 10.768894 9.397696 34 H 9.037700 10.320414 10.698342 9.861111 8.512339 35 H 11.270605 12.297842 12.211712 11.069606 9.922735 36 H 6.274861 7.346707 7.334843 6.233891 4.933025 37 H 2.893757 4.230598 5.283441 5.316155 4.323857 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338680 9.488099 9.596273 8.567966 7.280278 43 H 7.717227 8.966760 9.322598 8.502569 7.175776 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888262 4.169710 0.000000 34 H 12.087711 5.279953 3.880088 0.000000 35 H 13.420572 6.260888 7.392812 4.274395 0.000000 36 H 8.653967 6.855795 5.464893 4.526470 5.862969 37 H 6.618840 10.758329 7.262222 7.075680 10.179816 38 H 4.588075 12.561614 9.286336 8.955180 11.550058 39 H 2.678282 14.695452 11.625202 11.135757 13.265557 40 H 2.681387 13.367441 11.395325 10.372411 11.185869 41 H 4.605842 10.951772 8.968509 7.956063 9.060855 42 H 10.920446 4.594640 3.848516 4.533210 6.157559 43 H 10.698626 5.142810 2.789339 4.530245 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633236 2.222175 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552864 6.340793 4.963502 4.307965 0.000000 41 H 4.120333 4.806900 4.304907 4.963067 2.480752 42 H 2.699985 7.107932 8.515303 10.422625 8.900238 43 H 3.316404 6.056013 7.685270 9.791527 9.029223 41 42 43 41 H 0.000000 42 H 6.537733 0.000000 43 H 6.659527 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101344 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1879321799 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000046 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3231 1123. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1968 1861. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000111 -0.000000096 0.000000012 2 9 -0.000000589 0.000000223 0.000000214 3 9 -0.000000281 0.000000095 0.000000048 4 8 -0.000000229 0.000000021 -0.000000159 5 1 -0.000000035 0.000000138 -0.000000051 6 7 -0.000000568 0.000000404 -0.000000233 7 7 -0.000000399 0.000000447 -0.000000386 8 7 -0.000000405 0.000000175 -0.000000160 9 7 0.000000165 -0.000000251 0.000000223 10 7 0.000000894 -0.000000567 0.000000345 11 6 -0.000000546 0.000000372 -0.000000390 12 6 -0.000000259 0.000000154 -0.000000582 13 6 -0.000000263 0.000000174 -0.000000167 14 6 -0.000000168 0.000000142 -0.000000109 15 6 -0.000000198 0.000000300 0.000000174 16 6 -0.000000402 0.000000166 0.000000058 17 6 -0.000000602 0.000000014 0.000000089 18 6 -0.000000575 0.000000215 0.000000195 19 6 -0.000000244 0.000000452 0.000000461 20 6 -0.000000417 0.000000118 0.000000124 21 6 -0.000000066 0.000000009 -0.000000002 22 6 0.000000078 0.000000003 -0.000000065 23 6 0.000000304 0.000000021 -0.000000058 24 6 0.000000283 -0.000000257 -0.000000056 25 6 0.000000447 -0.000000325 0.000000081 26 6 0.000000626 -0.000000295 -0.000000166 27 6 0.000000731 -0.000000622 0.000000090 28 6 0.000000690 -0.000000439 0.000000163 29 6 0.000000553 -0.000000220 0.000000048 30 6 0.000000447 -0.000000425 0.000000120 31 6 0.000000716 -0.000000436 0.000000491 32 1 -0.000000671 0.000000468 -0.000000312 33 1 -0.000000289 0.000000331 -0.000000403 34 1 -0.000000365 0.000000180 0.000000045 35 1 -0.000000680 0.000000267 0.000000345 36 1 -0.000000056 0.000000049 0.000000004 37 1 0.000000419 -0.000000077 -0.000000201 38 1 0.000000598 -0.000000237 0.000000014 39 1 0.000000804 -0.000000449 0.000000125 40 1 0.000000498 -0.000000359 0.000000334 41 1 0.000000288 -0.000000234 0.000000220 42 1 -0.000000205 0.000000193 -0.000000213 43 1 -0.000000141 0.000000159 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000894 RMS 0.000000342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000065 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= -2.23D-11 DEPred=-4.88D-12 R= 4.57D+00 Trust test= 4.57D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00108 0.00330 0.00423 0.00475 0.00860 Eigenvalues --- 0.01255 0.01468 0.01484 0.01623 0.01738 Eigenvalues --- 0.01761 0.01813 0.01954 0.01999 0.02015 Eigenvalues --- 0.02019 0.02052 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02143 0.02161 0.02170 0.02237 Eigenvalues --- 0.02274 0.02304 0.02365 0.02419 0.02448 Eigenvalues --- 0.02544 0.03847 0.04356 0.04600 0.04944 Eigenvalues --- 0.05503 0.06281 0.06319 0.07064 0.07648 Eigenvalues --- 0.07877 0.08017 0.09495 0.12727 0.13183 Eigenvalues --- 0.15331 0.15545 0.15754 0.15938 0.15993 Eigenvalues --- 0.15996 0.16007 0.16009 0.16031 0.16147 Eigenvalues --- 0.16266 0.17302 0.19066 0.19672 0.22046 Eigenvalues --- 0.22632 0.22780 0.23073 0.23410 0.23753 Eigenvalues --- 0.23970 0.24234 0.24423 0.24595 0.24916 Eigenvalues --- 0.25052 0.25118 0.25373 0.25766 0.25852 Eigenvalues --- 0.26293 0.27956 0.31216 0.32643 0.33645 Eigenvalues --- 0.34404 0.34708 0.35017 0.35042 0.35298 Eigenvalues --- 0.35366 0.35398 0.35452 0.35567 0.35625 Eigenvalues --- 0.35945 0.35979 0.36423 0.36647 0.38988 Eigenvalues --- 0.39255 0.39777 0.40301 0.41454 0.41919 Eigenvalues --- 0.42450 0.43311 0.44124 0.44400 0.44989 Eigenvalues --- 0.45275 0.45882 0.46075 0.46129 0.48548 Eigenvalues --- 0.48665 0.49605 0.50653 0.50748 0.51028 Eigenvalues --- 0.52395 0.53000 0.54063 0.54659 0.55265 Eigenvalues --- 0.58719 0.64721 1.25571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.48874272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07640225D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 -0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68543 R7 2.57975 0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 -0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54733 R15 2.19885 0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 -0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 -0.00000 0.00000 -0.00000 -0.00000 2.78974 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 -0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 -0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 -0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 -0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 -0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 -0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12059 A40 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 -0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 -0.00000 0.00000 0.00000 0.00000 2.03707 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23377 A52 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00001 -0.00001 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00001 -0.00001 3.13372 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 0.00001 0.00001 1.79791 D21 -0.31734 -0.00000 0.00000 0.00001 0.00001 -0.31733 D22 -2.39209 -0.00000 0.00000 0.00001 0.00001 -2.39208 D23 -1.31320 0.00000 0.00000 0.00000 0.00000 -1.31319 D24 2.85474 -0.00000 0.00000 0.00001 0.00001 2.85475 D25 0.77999 -0.00000 0.00000 0.00001 0.00001 0.78000 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00001 0.00001 -3.08720 D28 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 -0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 -0.00000 0.00000 -0.00001 -0.00001 -0.95197 D36 -0.98294 0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18729 D44 1.01036 0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00001 0.00001 0.12321 D46 -3.01229 0.00000 0.00000 0.00001 0.00001 -3.01228 D47 -1.91756 0.00000 0.00000 0.00001 0.00001 -1.91754 D48 1.23014 0.00000 0.00000 0.00001 0.00001 1.23015 D49 2.25802 0.00000 0.00000 0.00001 0.00001 2.25804 D50 -0.87746 0.00000 0.00000 0.00001 0.00001 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05727 0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 -0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 -0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00001 -0.00001 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00001 0.00001 0.00490 D79 -3.08539 0.00000 0.00000 0.00010 0.00010 -3.08529 D80 0.05602 0.00000 0.00000 0.00010 0.00010 0.05612 D81 0.06653 0.00000 0.00000 0.00011 0.00011 0.06663 D82 -3.07525 0.00000 0.00000 0.00010 0.00010 -3.07515 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00001 0.00001 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00250 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13394 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00001 -0.00001 3.13561 D94 -0.00415 -0.00000 0.00000 -0.00001 -0.00001 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000420 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.881493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176931 5.324440 7.730516 2 9 0 -0.345237 7.440276 1.384792 3 9 0 2.915212 10.183507 4.809112 4 8 0 2.686188 5.923076 5.016022 5 1 0 1.735550 5.738110 4.988315 6 7 0 5.237204 6.058924 1.638498 7 7 0 4.965551 8.136514 2.516602 8 7 0 4.761328 7.181320 3.468206 9 7 0 1.864870 7.709849 8.758799 10 7 0 -0.067447 9.173202 15.990919 11 6 0 5.246115 7.410387 1.445903 12 6 0 4.925232 5.954663 2.919469 13 6 0 4.394411 7.546025 4.821069 14 6 0 2.881225 7.326786 5.120911 15 6 0 1.987800 8.114025 4.088862 16 6 0 1.181344 7.416945 3.179023 17 6 0 0.431742 8.130433 2.250194 18 6 0 0.407756 9.530793 2.237831 19 6 0 1.238105 10.190925 3.119444 20 6 0 2.023819 9.509819 4.007004 21 6 0 2.526943 7.837114 6.468035 22 6 0 2.183629 7.112163 7.598607 23 6 0 1.746358 5.482864 9.371886 24 6 0 1.628272 6.826754 9.749378 25 6 0 1.266299 7.309691 11.096642 26 6 0 1.077239 6.425041 12.171963 27 6 0 0.734268 6.899690 13.431107 28 6 0 0.574099 8.280092 13.638621 29 6 0 0.763017 9.173583 12.570381 30 6 0 1.105501 8.688929 11.315382 31 6 0 0.220117 8.773626 14.936608 32 1 0 5.471159 7.870657 0.493755 33 1 0 4.806359 5.042265 3.484527 34 1 0 1.164845 6.335431 3.135085 35 1 0 -0.299253 10.040462 1.586016 36 1 0 2.527805 8.913274 6.597167 37 1 0 1.593122 4.604665 9.982461 38 1 0 1.201000 5.356300 12.036574 39 1 0 0.591119 6.210128 14.255407 40 1 0 0.639941 10.238914 12.730590 41 1 0 1.252075 9.372715 10.488019 42 1 0 4.647675 8.594996 4.955584 43 1 0 4.965712 6.936626 5.525712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148868 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825984 4.967622 4.271597 0.000000 5 H 2.808132 4.495823 4.602746 0.968861 0.000000 6 N 6.856925 5.756400 5.697072 4.234832 4.856519 7 N 6.547447 5.474506 3.694547 4.042512 4.721717 8 N 5.319248 5.521294 3.770850 2.878388 3.680886 9 N 2.616281 7.702807 4.777262 4.227943 4.256880 10 N 9.385332 14.711191 11.616788 11.772603 11.666531 11 C 7.298453 5.591765 4.943124 4.638002 5.260157 12 C 5.576425 5.686837 5.049164 3.067548 3.808030 13 C 4.279899 5.855206 3.023985 2.364317 3.219638 14 C 3.363846 4.937765 2.873888 1.421071 1.963172 15 C 4.591210 3.634418 2.379413 2.479442 2.552963 16 C 5.107432 2.355898 3.649295 2.805489 2.529658 17 C 6.399470 1.352381 4.114705 4.195803 3.862697 18 C 7.140937 2.380112 3.650323 5.091681 4.869562 19 C 6.769494 3.616913 2.380698 4.889631 4.854656 20 C 5.604051 4.095294 1.375432 3.784386 3.907922 21 C 2.833708 5.852030 2.899713 2.407747 2.687320 22 C 1.792596 6.716720 4.213033 2.887255 2.983693 23 C 1.704285 8.485276 6.654410 4.477792 4.391009 24 C 2.575612 8.616116 6.109847 4.933608 4.885118 25 C 4.012639 9.845513 7.107092 6.396306 6.324691 26 C 4.706070 10.927818 8.468517 7.351747 7.246382 27 C 6.087646 12.106663 9.480441 8.693528 8.580942 28 C 6.797842 12.316931 9.330810 9.185078 9.090568 29 C 6.343449 11.373213 8.117215 8.445870 8.380693 30 C 5.031800 10.113377 6.916672 7.059069 7.009712 31 C 8.225191 13.628982 10.574378 10.612500 10.510919 32 H 8.349005 5.899969 5.523084 5.656858 6.221222 33 H 5.002193 6.057910 5.635897 2.759787 3.489333 34 H 4.812941 2.562139 4.546850 2.454067 2.029029 35 H 8.131865 2.608366 4.554294 6.134384 5.850324 36 H 3.779857 6.131309 2.227266 3.386206 3.646606 37 H 2.435193 9.258393 7.722366 5.253429 5.123131 38 H 4.415381 10.963315 8.858705 7.198276 7.078805 39 H 6.772994 12.963131 10.508170 9.478289 9.349413 40 H 7.177404 11.727322 8.241949 9.073486 9.022217 41 H 4.984748 9.442165 5.972720 6.625666 6.609905 42 H 4.949886 6.246047 2.355048 3.315154 4.079625 43 H 3.903538 6.753300 3.906444 2.546232 3.487002 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049651 6.982929 6.054683 0.000000 10 N 15.615057 14.420922 13.568456 7.627503 0.000000 11 C 1.365146 1.323772 2.092175 8.062316 15.585215 12 C 1.322529 2.219099 1.353759 6.822337 14.357877 13 C 3.612551 2.446517 1.448405 4.683069 12.137604 14 C 4.391504 3.432564 2.507465 3.796571 11.413194 15 C 4.559205 3.367418 2.991256 4.689007 12.124556 16 C 4.546146 3.908556 3.599366 5.629112 12.991866 17 C 5.268566 4.541634 4.596704 6.677776 13.789274 18 C 5.978013 4.774434 5.097788 6.925464 13.765940 19 C 5.937965 4.298590 4.646769 6.192810 12.977483 20 C 5.276773 3.572261 3.634029 5.083770 12.169671 21 C 5.816520 4.652985 3.797568 2.387915 9.959985 22 C 6.779125 5.883465 4.869243 1.343458 8.930068 23 C 8.504301 8.024960 6.843116 2.312873 7.792309 24 C 8.910686 8.072543 7.028149 1.347991 6.880269 25 C 10.333875 9.380042 8.391945 2.446205 5.404211 26 C 11.331074 10.548654 9.481553 3.731056 4.842222 27 C 12.651045 11.771147 10.749694 4.874944 3.516282 28 C 13.064497 11.958460 11.053394 5.079756 2.596639 29 C 12.215789 10.946016 10.139289 4.229036 3.519908 30 C 10.845735 9.624119 8.787271 2.841013 4.844685 31 C 14.469985 13.310958 12.437133 6.480907 1.163583 32 H 2.155817 2.101959 3.134710 9.018988 16.508630 33 H 2.151057 3.246012 2.139590 6.601993 14.043805 34 H 4.347452 4.251093 3.709608 5.831400 13.222857 35 H 6.819660 5.675313 6.109568 7.846273 14.432847 36 H 6.330604 4.816323 4.216478 2.561322 9.749126 37 H 9.220407 8.921114 7.688445 3.348636 7.728557 38 H 11.176073 10.608077 9.456403 4.089465 5.640438 39 H 13.446017 12.674627 11.605928 5.838176 3.496501 40 H 12.713836 11.289665 10.588978 4.865361 3.502268 41 H 10.255558 8.880404 8.148303 2.476054 5.662406 42 H 4.216902 2.501976 2.055162 4.794991 12.014379 43 H 3.994308 3.239517 2.082060 4.545982 11.826052 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370969 3.302579 1.558108 0.000000 15 C 4.254051 3.828685 2.578862 1.575780 0.000000 16 C 4.418836 4.027696 3.610648 2.582374 1.401463 17 C 4.933917 5.037198 4.759588 3.858346 2.408793 18 C 5.341627 5.801803 5.148382 4.391793 2.816040 19 C 5.157157 5.619681 4.455703 3.861218 2.411498 20 C 4.620610 4.715937 3.184163 2.596453 1.398656 21 C 5.726936 4.678433 2.506924 1.483474 2.455162 22 C 6.879209 5.545316 3.576383 2.582960 3.655187 23 C 8.876083 7.208434 5.654976 4.770614 5.906916 24 C 9.076183 7.634013 5.697114 4.821062 5.816165 25 C 10.439627 9.060356 7.015964 6.190124 7.090593 26 C 11.549839 10.031797 8.142228 7.333816 8.307727 27 C 12.816500 11.355694 9.378014 8.593672 9.503868 28 C 13.086117 11.800008 9.637575 8.875979 9.655259 29 C 12.122748 10.992069 8.711360 7.961914 8.634751 30 C 10.778959 9.620702 7.368803 6.586357 7.302846 31 C 14.460919 13.209704 11.011624 10.272427 11.010603 32 H 1.081240 3.138974 4.471065 5.330490 5.011767 33 H 3.155530 1.079764 2.867901 3.406306 4.212506 34 H 4.545946 3.785761 3.839033 2.805753 2.179528 35 H 6.139058 6.765139 6.222400 5.474940 3.899488 36 H 6.015263 5.294006 2.916866 2.195719 2.687378 37 H 9.699961 7.925358 6.568012 5.718725 6.870655 38 H 11.521481 9.866588 8.188790 7.384604 8.449274 39 H 13.681849 12.138917 10.259454 9.483172 10.437155 40 H 12.512455 11.531549 9.160143 8.450507 9.000630 41 H 10.077844 9.080645 6.732414 5.970411 6.563140 42 H 3.752237 3.345768 1.087464 2.180834 2.838570 43 H 4.116784 2.785389 1.092828 2.158975 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439802 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396263 1.367119 0.000000 21 C 3.578377 4.718695 5.025348 4.291222 3.017904 22 C 4.542048 5.719398 6.143404 5.516855 4.321331 23 C 6.512408 7.710793 8.310976 7.843289 6.713815 24 C 6.611932 7.705130 8.076189 7.444857 6.350603 25 C 7.918801 8.923550 9.173272 8.481626 7.461726 26 C 9.048077 10.087940 10.429808 9.805909 8.779432 27 C 10.274856 11.252514 11.502989 10.835888 9.863540 28 C 10.512704 11.390300 11.470394 10.711921 9.817431 29 C 9.563387 10.378062 10.344825 9.517400 8.662222 30 C 8.235535 9.107332 9.143168 8.333485 7.411447 31 C 11.874567 12.704471 12.722714 11.945308 11.101872 32 H 5.081244 5.343060 5.606773 5.495147 5.187864 33 H 4.344326 5.495237 6.406936 6.274904 5.289097 34 H 1.082532 2.131316 3.404201 3.856222 3.402179 35 H 3.407738 2.150278 1.088342 2.176582 3.396974 36 H 3.966821 4.889018 4.886691 3.923044 2.705330 37 H 7.373279 8.577167 9.254789 8.856260 7.742875 38 H 9.094111 10.201020 10.680402 10.143479 9.077596 39 H 11.157557 12.158870 12.469266 11.843775 10.861416 40 H 9.974420 10.692415 10.519189 9.629861 8.862711 41 H 7.566470 8.371259 8.294786 7.413876 6.528242 42 H 4.069328 5.030810 5.122383 4.188504 2.936209 43 H 4.478739 5.719360 6.189897 5.502330 4.193152 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549035 2.239575 1.400887 0.000000 25 C 4.826116 3.621706 2.557838 1.476269 0.000000 26 C 6.052304 4.755189 3.029167 2.516730 1.405228 27 C 7.250987 6.013638 4.416899 3.789418 2.429174 28 C 7.444940 6.358962 5.234854 4.283653 2.807575 29 C 6.491241 5.566517 4.981840 3.770189 2.428846 30 C 5.122778 4.178871 3.803515 2.488645 1.405704 31 C 8.826960 7.775737 6.642639 5.716691 4.240630 32 H 6.660448 7.865246 9.919522 10.075916 11.420015 33 H 4.680624 5.299891 6.649716 7.247965 8.695834 34 H 3.901143 4.643734 6.321607 6.648687 8.021587 35 H 6.056090 7.133785 9.250729 8.982414 10.017987 36 H 1.083879 2.089339 4.480785 3.885764 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943702 38 H 6.238685 4.872798 2.722866 2.752465 2.168749 39 H 8.187653 6.903821 5.070727 4.664784 3.412141 40 H 6.967712 6.204577 5.926640 4.637591 3.412105 41 H 4.488165 3.785048 4.076887 2.677505 2.150975 42 H 2.712822 3.905879 6.132433 5.934976 7.127293 43 H 2.765221 3.473859 5.222138 5.384230 6.697768 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560927 13.811445 14.033401 13.027245 11.697699 33 H 9.554578 10.907172 11.467396 10.768897 9.397702 34 H 9.037747 10.320458 10.698362 9.861104 8.512328 35 H 11.270682 12.297918 12.211753 11.069605 9.922728 36 H 6.274854 7.346702 7.334846 6.233901 4.933035 37 H 2.893757 4.230595 5.283435 5.316147 4.323849 38 H 1.084368 2.131810 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338636 9.488062 9.596266 8.567991 7.280306 43 H 7.717163 8.966703 9.322578 8.502587 7.175798 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888243 4.169710 0.000000 34 H 12.087731 5.279951 3.880078 0.000000 35 H 13.420615 6.260891 7.392807 4.274396 0.000000 36 H 8.653970 6.855802 5.464891 4.526472 5.862972 37 H 6.618833 10.758319 7.262198 7.075700 10.179846 38 H 4.588076 12.561566 9.286266 8.955250 11.550164 39 H 2.678282 14.695416 11.625146 11.135818 13.265658 40 H 2.681387 13.367477 11.395344 10.372387 11.185838 41 H 4.605843 10.951811 8.968536 7.956026 9.060803 42 H 10.920440 4.594640 3.848518 4.533206 6.157553 43 H 10.698608 5.142809 2.789343 4.530245 7.271510 36 37 38 39 40 36 H 0.000000 37 H 5.558593 0.000000 38 H 6.633221 2.222183 0.000000 39 H 8.349036 4.673286 2.454424 0.000000 40 H 6.552879 6.340783 4.963503 4.307965 0.000000 41 H 4.120353 4.806892 4.304907 4.963067 2.480752 42 H 2.699990 7.107920 8.515230 10.422570 8.900287 43 H 3.316405 6.055991 7.685169 9.791448 9.029267 41 42 43 41 H 0.000000 42 H 6.537797 0.000000 43 H 6.659589 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101347 0.0577629 0.0546149 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1875611286 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000091 0.000053 -0.000030 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2851 1271. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000176 -0.000000170 -0.000000186 2 9 -0.000000427 0.000000356 0.000000399 3 9 0.000000121 0.000000374 0.000000449 4 8 -0.000000486 0.000000033 -0.000000175 5 1 0.000000178 0.000000129 -0.000000020 6 7 -0.000000406 0.000000335 -0.000000437 7 7 -0.000000521 0.000000092 -0.000000190 8 7 -0.000000362 0.000000453 -0.000000142 9 7 0.000000218 -0.000000089 -0.000000135 10 7 0.000000894 -0.000000548 0.000000387 11 6 -0.000000570 0.000000503 -0.000000428 12 6 -0.000000407 0.000000354 -0.000000447 13 6 -0.000000232 0.000000009 -0.000000421 14 6 0.000000073 0.000000384 -0.000000214 15 6 -0.000000272 -0.000000165 0.000000217 16 6 -0.000000461 0.000000384 -0.000000036 17 6 -0.000000491 0.000000213 0.000000081 18 6 -0.000000518 0.000000245 0.000000394 19 6 -0.000000556 0.000000061 0.000000082 20 6 -0.000000865 -0.000000004 -0.000000313 21 6 -0.000000123 0.000000042 -0.000000107 22 6 0.000000022 0.000000088 0.000000072 23 6 0.000000283 -0.000000208 -0.000000036 24 6 0.000000354 -0.000000190 0.000000006 25 6 0.000000379 -0.000000286 0.000000169 26 6 0.000000588 -0.000000409 0.000000038 27 6 0.000000616 -0.000000364 0.000000276 28 6 0.000000664 -0.000000421 0.000000319 29 6 0.000000549 -0.000000307 0.000000298 30 6 0.000000431 -0.000000236 0.000000156 31 6 0.000000815 -0.000000612 0.000000066 32 1 -0.000000674 0.000000457 -0.000000305 33 1 -0.000000291 0.000000269 -0.000000367 34 1 -0.000000353 0.000000273 0.000000123 35 1 -0.000000543 0.000000136 0.000000513 36 1 -0.000000057 0.000000070 -0.000000003 37 1 0.000000387 -0.000000221 -0.000000106 38 1 0.000000547 -0.000000287 -0.000000017 39 1 0.000000776 -0.000000414 0.000000023 40 1 0.000000563 -0.000000423 0.000000304 41 1 0.000000355 -0.000000234 0.000000184 42 1 -0.000000184 0.000000122 -0.000000181 43 1 -0.000000190 0.000000203 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000894 RMS 0.000000355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000595 RMS 0.000000081 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 46 DE= 5.78D-11 DEPred=-2.88D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00379 0.00410 0.00453 0.00879 Eigenvalues --- 0.01256 0.01472 0.01484 0.01622 0.01738 Eigenvalues --- 0.01762 0.01825 0.01957 0.02011 0.02018 Eigenvalues --- 0.02028 0.02070 0.02084 0.02090 0.02127 Eigenvalues --- 0.02130 0.02137 0.02161 0.02171 0.02238 Eigenvalues --- 0.02251 0.02314 0.02368 0.02422 0.02449 Eigenvalues --- 0.02547 0.03841 0.04376 0.04604 0.04946 Eigenvalues --- 0.05507 0.06363 0.06385 0.07110 0.07703 Eigenvalues --- 0.07889 0.08018 0.09530 0.12723 0.13096 Eigenvalues --- 0.15415 0.15484 0.15806 0.15931 0.15994 Eigenvalues --- 0.15998 0.16006 0.16009 0.16041 0.16144 Eigenvalues --- 0.16268 0.17209 0.19086 0.19806 0.22058 Eigenvalues --- 0.22742 0.22858 0.23107 0.23285 0.23752 Eigenvalues --- 0.23972 0.24247 0.24486 0.24599 0.24910 Eigenvalues --- 0.25054 0.25116 0.25384 0.25720 0.25813 Eigenvalues --- 0.26349 0.27966 0.31253 0.32875 0.33676 Eigenvalues --- 0.34414 0.34717 0.35021 0.35151 0.35317 Eigenvalues --- 0.35360 0.35399 0.35472 0.35569 0.35663 Eigenvalues --- 0.35946 0.35975 0.36412 0.36680 0.39003 Eigenvalues --- 0.39378 0.39811 0.40201 0.41561 0.41916 Eigenvalues --- 0.42188 0.42901 0.44124 0.44403 0.45004 Eigenvalues --- 0.45230 0.45876 0.46063 0.46115 0.48610 Eigenvalues --- 0.48791 0.49872 0.50636 0.50664 0.51226 Eigenvalues --- 0.52386 0.53192 0.53803 0.54641 0.55100 Eigenvalues --- 0.58781 0.64830 1.25512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.28064860D-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: 0.51265 0.48735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 -0.00000 0.00000 3.22063 R3 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 -0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 -0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 0.00000 -0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 -0.00000 -0.00000 0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 -0.00000 -0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 -0.00000 -0.00000 -0.00000 -0.00000 2.53877 R14 2.54733 0.00000 0.00000 0.00000 0.00000 2.54733 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 -0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 -0.00000 0.00000 2.04046 R18 2.94440 -0.00000 -0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 -0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 -0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 -0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 0.00000 -0.00000 0.00000 0.00000 2.80336 R23 2.64838 -0.00000 -0.00000 0.00000 0.00000 2.64838 R24 2.64308 0.00000 -0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 -0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 -0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 -0.00000 -0.00000 0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 -0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 -0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78974 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 0.00000 0.00000 -0.00000 0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 -0.00000 0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 -0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 -0.00000 0.00000 -0.00000 2.70808 R44 2.62339 0.00000 -0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 -0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 -0.00000 0.00000 -0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 -0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 -0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 -0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 -0.00000 -0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 -0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 -0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 -0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 0.00000 0.00000 -0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 -0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 -0.00000 -0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 -0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 -0.00000 -0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93295 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 -0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 -0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 -0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 0.00000 -0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12059 -0.00000 -0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03707 -0.00000 -0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 -0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 -0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 -0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 -0.00000 -0.00000 -0.00000 2.09959 A51 2.23377 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 -0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 0.00000 -0.00000 0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 -0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 -0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 -0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 -0.00000 0.00000 2.09194 A62 2.09972 0.00000 -0.00000 0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 0.00000 -0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 -0.00000 -0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 -0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 -0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 -0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 -0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 -0.00000 0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 0.00000 0.00000 -0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 -0.00000 -0.00000 0.00000 -0.00000 -0.02073 D20 1.79791 -0.00000 -0.00000 -0.00001 -0.00001 1.79790 D21 -0.31733 -0.00000 -0.00000 -0.00001 -0.00001 -0.31734 D22 -2.39208 -0.00000 -0.00000 -0.00001 -0.00001 -2.39209 D23 -1.31319 -0.00000 -0.00000 -0.00001 -0.00001 -1.31320 D24 2.85475 -0.00000 -0.00000 -0.00001 -0.00001 2.85474 D25 0.78000 -0.00000 -0.00000 -0.00001 -0.00001 0.77999 D26 0.01039 -0.00000 -0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 -0.00000 -0.00000 -0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 -0.00000 0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 -0.00000 0.00000 -3.04393 D33 -3.06636 0.00000 0.00000 -0.00000 0.00000 -3.06636 D34 1.11342 0.00000 0.00000 -0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13144 -0.00000 0.00000 -0.00000 0.00000 1.13144 D39 -0.04791 -0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18729 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12321 -0.00000 -0.00001 -0.00000 -0.00001 0.12320 D46 -3.01228 -0.00000 -0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91754 -0.00000 -0.00001 -0.00000 -0.00001 -1.91755 D48 1.23015 -0.00000 -0.00000 -0.00000 -0.00001 1.23014 D49 2.25804 -0.00000 -0.00001 -0.00000 -0.00001 2.25803 D50 -0.87746 -0.00000 -0.00000 -0.00000 -0.00001 -0.87746 D51 -3.10786 -0.00000 -0.00000 0.00000 -0.00000 -3.10786 D52 -0.03006 0.00000 -0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 0.00000 -0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 -0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 -0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 -0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 -0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 -0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 0.00000 -0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 -0.00000 -0.00000 0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 0.00000 0.00000 0.00000 0.00001 -3.12473 D73 -3.08065 -0.00000 -0.00000 0.00000 0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 -0.00000 0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 -0.00001 -0.00000 -0.00001 -3.12686 D78 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00490 D79 -3.08529 -0.00000 -0.00005 -0.00000 -0.00005 -3.08534 D80 0.05612 -0.00000 -0.00005 -0.00000 -0.00005 0.05607 D81 0.06663 -0.00000 -0.00005 -0.00000 -0.00005 0.06658 D82 -3.07515 -0.00000 -0.00005 -0.00000 -0.00005 -3.07520 D83 -3.13928 0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D84 0.00746 -0.00000 -0.00001 -0.00000 -0.00001 0.00746 D85 0.00250 0.00000 -0.00000 0.00000 -0.00000 0.00249 D86 -3.13394 -0.00000 -0.00001 -0.00000 -0.00001 -3.13395 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 -0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 -0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D93 3.13561 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13889 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 -0.00000 0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 -0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.740379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176950 5.324438 7.730519 2 9 0 -0.345255 7.440253 1.384819 3 9 0 2.915208 10.183506 4.809109 4 8 0 2.686211 5.923074 5.016024 5 1 0 1.735575 5.738102 4.988322 6 7 0 5.237213 6.058938 1.638489 7 7 0 4.965536 8.136526 2.516589 8 7 0 4.761334 7.181331 3.468197 9 7 0 1.864878 7.709847 8.758799 10 7 0 -0.067460 9.173210 15.990910 11 6 0 5.246102 7.410400 1.445890 12 6 0 4.925251 5.954675 2.919461 13 6 0 4.394421 7.546034 4.821061 14 6 0 2.881239 7.326785 5.120911 15 6 0 1.987801 8.114019 4.088868 16 6 0 1.181341 7.416933 3.179037 17 6 0 0.431727 8.130416 2.250214 18 6 0 0.407732 9.530775 2.237851 19 6 0 1.238084 10.190913 3.119456 20 6 0 2.023811 9.509812 4.007009 21 6 0 2.526957 7.837113 6.468036 22 6 0 2.183643 7.112162 7.598609 23 6 0 1.746368 5.482863 9.371887 24 6 0 1.628277 6.826753 9.749377 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077176 6.425038 12.171947 27 6 0 0.734201 6.899689 13.431090 28 6 0 0.574091 8.280096 13.638615 29 6 0 0.763070 9.173589 12.570388 30 6 0 1.105557 8.688934 11.315391 31 6 0 0.220105 8.773631 14.936600 32 1 0 5.471133 7.870671 0.493738 33 1 0 4.806396 5.042278 3.484523 34 1 0 1.164848 6.335419 3.135101 35 1 0 -0.299289 10.040439 1.586045 36 1 0 2.527817 8.913273 6.597167 37 1 0 1.593137 4.604663 9.982462 38 1 0 1.200886 5.356293 12.036549 39 1 0 0.591003 6.210125 14.255379 40 1 0 0.640039 10.238924 12.730606 41 1 0 1.252177 9.372722 10.488038 42 1 0 4.647680 8.595007 4.955575 43 1 0 4.965730 6.936640 5.525701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148852 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825986 4.967622 4.271596 0.000000 5 H 2.808126 4.495821 4.602746 0.968861 0.000000 6 N 6.856933 5.756416 5.697070 4.234833 4.856520 7 N 6.547451 5.474504 3.694539 4.042507 4.721711 8 N 5.319256 5.521300 3.770846 2.878387 3.680885 9 N 2.616281 7.702788 4.777262 4.227944 4.256876 10 N 9.385333 14.711159 11.616784 11.772604 11.666526 11 C 7.298458 5.591770 4.943119 4.637999 5.260153 12 C 5.576436 5.686853 5.049164 3.067552 3.808034 13 C 4.279908 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591204 3.634418 2.379413 2.479442 2.552962 16 C 5.107422 2.355898 3.649295 2.805489 2.529657 17 C 6.399457 1.352381 4.114705 4.195803 3.862696 18 C 7.140924 2.380112 3.650323 5.091681 4.869562 19 C 6.769486 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716707 4.213033 2.887256 2.983690 23 C 1.704285 8.485253 6.654410 4.477793 4.391002 24 C 2.575613 8.616092 6.109847 4.933609 4.885112 25 C 4.012640 9.845486 7.107092 6.396307 6.324686 26 C 4.706072 10.927768 8.468520 7.351748 7.246367 27 C 6.087647 12.106613 9.480443 8.693529 8.580930 28 C 6.797843 12.316901 9.330808 9.185079 9.090563 29 C 6.343450 11.373205 8.117209 8.445871 8.380696 30 C 5.031801 10.113373 6.916667 7.059070 7.009717 31 C 8.225192 13.628951 10.574375 10.612502 10.510915 32 H 8.349008 5.899970 5.523078 5.656853 6.221216 33 H 5.002207 6.057932 5.635898 2.759797 3.489344 34 H 4.812930 2.562139 4.546849 2.454067 2.029026 35 H 8.131850 2.608366 4.554295 6.134384 5.850322 36 H 3.779858 6.131305 2.227266 3.386206 3.646607 37 H 2.435192 9.258369 7.722366 5.253430 5.123124 38 H 4.415384 10.963247 8.858712 7.198278 7.078783 39 H 6.772996 12.963067 10.508174 9.478290 9.349395 40 H 7.177405 11.727329 8.241940 9.073487 9.022226 41 H 4.984748 9.442183 5.972711 6.625667 6.609918 42 H 4.949893 6.246051 2.355046 3.315154 4.079625 43 H 3.903551 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982931 6.054689 0.000000 10 N 15.615065 14.420926 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585219 12 C 1.322529 2.219099 1.353759 6.822344 14.357887 13 C 3.612551 2.446517 1.448404 4.683076 12.137611 14 C 4.391505 3.432560 2.507464 3.796571 11.413194 15 C 4.559210 3.367414 2.991258 4.688999 12.124544 16 C 4.546157 3.908552 3.599371 5.629100 12.991847 17 C 5.268579 4.541631 4.596710 6.677760 13.789247 18 C 5.978025 4.774432 5.097793 6.925447 13.765910 19 C 5.937973 4.298587 4.646772 6.192798 12.977460 20 C 5.276777 3.572256 3.634031 5.083762 12.169659 21 C 5.816522 4.652983 3.797568 2.387915 9.959984 22 C 6.779130 5.883466 4.869248 1.343458 8.930067 23 C 8.504311 8.024966 6.843125 2.312873 7.792311 24 C 8.910694 8.072548 7.028157 1.347992 6.880270 25 C 10.333884 9.380047 8.391954 2.446205 5.404212 26 C 11.331094 10.548672 9.481575 3.731058 4.842222 27 C 12.651064 11.771163 10.749714 4.874945 3.516282 28 C 13.064505 11.958464 11.053402 5.079756 2.596639 29 C 12.215786 10.946008 10.139285 4.229035 3.519908 30 C 10.845732 9.624111 8.787265 2.841011 4.844685 31 C 14.469993 13.310962 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508633 33 H 2.151057 3.246012 2.139590 6.602002 14.043816 34 H 4.347464 4.251091 3.709614 5.831387 13.222839 35 H 6.819675 5.675313 6.109575 7.846252 14.432809 36 H 6.330604 4.816318 4.216476 2.561323 9.749125 37 H 9.220417 8.921120 7.688455 3.348636 7.728561 38 H 11.176104 10.608107 9.456438 4.089468 5.640437 39 H 13.446042 12.674650 11.605956 5.838178 3.496500 40 H 12.713826 11.289648 10.588965 4.865359 3.502268 41 H 10.255545 8.880384 8.148285 2.476050 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014387 43 H 3.994307 3.239519 2.082060 4.545993 11.826066 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302583 1.558108 0.000000 15 C 4.254050 3.828693 2.578863 1.575779 0.000000 16 C 4.418837 4.027709 3.610650 2.582374 1.401463 17 C 4.933920 5.037211 4.759590 3.858346 2.408793 18 C 5.341631 5.801816 5.148384 4.391793 2.816040 19 C 5.157159 5.619690 4.455705 3.861219 2.411499 20 C 4.620609 4.715943 3.184164 2.596453 1.398656 21 C 5.726935 4.678437 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576388 2.582961 3.655181 23 C 8.876089 7.208446 5.654986 4.770616 5.906907 24 C 9.076189 7.634023 5.697124 4.821063 5.816156 25 C 10.439634 9.060367 7.015974 6.190125 7.090583 26 C 11.549857 10.031821 8.142253 7.333819 8.307711 27 C 12.816516 11.355716 9.378036 8.593675 9.503852 28 C 13.086123 11.800019 9.637584 8.875980 9.655248 29 C 12.122742 10.992068 8.711355 7.961911 8.634746 30 C 10.778952 9.620700 7.368797 6.586355 7.302842 31 C 14.460924 13.209714 11.011632 10.272427 11.010591 32 H 1.081240 3.138974 4.471065 5.330487 5.011764 33 H 3.155530 1.079764 2.867900 3.406313 4.212517 34 H 4.545949 3.785776 3.839036 2.805753 2.179528 35 H 6.139064 6.765153 6.222403 5.474939 3.899488 36 H 6.015260 5.294007 2.916865 2.195718 2.687375 37 H 9.699968 7.925370 6.568022 5.718726 6.870646 38 H 11.521510 9.866623 8.188828 7.384611 8.449255 39 H 13.681872 12.138946 10.259484 9.483176 10.437136 40 H 12.512441 11.531539 9.160128 8.450502 9.000628 41 H 10.077827 9.080632 6.732393 5.970406 6.563143 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542038 5.719386 6.143392 5.516846 4.321326 23 C 6.512393 7.710774 8.310957 7.843276 6.713807 24 C 6.611916 7.705110 8.076168 7.444842 6.350594 25 C 7.918784 8.923527 9.173248 8.481609 7.461717 26 C 9.048046 10.087899 10.429766 9.805881 8.779417 27 C 10.274826 11.252474 11.502947 10.835859 9.863525 28 C 10.512686 11.390275 11.470366 10.711900 9.817419 29 C 9.563382 10.378054 10.344814 9.517389 8.662215 30 C 8.235532 9.107328 9.143160 8.333477 7.411442 31 C 11.874548 12.704445 12.722684 11.945286 11.101859 32 H 5.081242 5.343059 5.606773 5.495145 5.187860 33 H 4.344345 5.495256 6.406953 6.274916 5.289105 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407737 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889014 4.886687 3.923040 2.705328 37 H 7.373264 8.577148 9.254769 8.856246 7.742868 38 H 9.094071 10.200967 10.680350 10.143445 9.077579 39 H 11.157519 12.158819 12.469214 11.843740 10.861398 40 H 9.974423 10.692419 10.519189 9.629858 8.862706 41 H 7.566480 8.371273 8.294797 7.413881 6.528242 42 H 4.069331 5.030814 5.122387 4.188507 2.936211 43 H 4.478740 5.719362 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919527 10.075920 11.420020 33 H 4.680630 5.299901 6.649731 7.247978 8.695847 34 H 3.901139 4.643724 6.321591 6.648671 8.021570 35 H 6.056084 7.133770 9.250705 8.982388 10.017957 36 H 1.083880 2.089340 4.480786 3.885765 4.940462 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238692 4.872803 2.722866 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926642 4.637591 3.412105 41 H 4.488159 3.785044 4.076889 2.677504 2.150975 42 H 2.712823 3.905885 6.132443 5.934986 7.127304 43 H 2.765223 3.473868 5.222154 5.384246 6.697784 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560943 13.811459 14.033404 13.027238 11.697691 33 H 9.554603 10.907196 11.467408 10.768898 9.397702 34 H 9.037716 10.320428 10.698344 9.861099 8.512326 35 H 11.270631 12.297866 12.211717 11.069590 9.922718 36 H 6.274859 7.346705 7.334845 6.233897 4.933031 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338663 9.488086 9.596275 8.567983 7.280297 43 H 7.717200 8.966737 9.322593 8.502582 7.175791 31 32 33 34 35 31 C 0.000000 32 H 15.394314 0.000000 33 H 12.888255 4.169710 0.000000 34 H 12.087713 5.279951 3.880100 0.000000 35 H 13.420577 6.260894 7.392825 4.274395 0.000000 36 H 8.653969 6.855798 5.464894 4.526468 5.862967 37 H 6.618837 10.758324 7.262213 7.075683 10.179821 38 H 4.588075 12.561592 9.286304 8.955208 11.550099 39 H 2.678282 14.695436 11.625177 11.135779 13.265593 40 H 2.681387 13.367462 11.395337 10.372391 11.185838 41 H 4.605843 10.951793 8.968525 7.956037 9.060816 42 H 10.920448 4.594641 3.848515 4.533209 6.157557 43 H 10.698622 5.142810 2.789337 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633230 2.222180 0.000000 39 H 8.349041 4.673286 2.454423 0.000000 40 H 6.552872 6.340788 4.963503 4.307965 0.000000 41 H 4.120344 4.806896 4.304907 4.963067 2.480752 42 H 2.699988 7.107930 8.515272 10.422603 8.900267 43 H 3.316404 6.056006 7.685225 9.791493 9.029249 41 42 43 41 H 0.000000 42 H 6.537769 0.000000 43 H 6.659561 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101341 0.0577630 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876864055 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000044 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1380. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2926 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1969 1852. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000152 -0.000000035 -0.000000175 2 9 -0.000000591 0.000000229 0.000000216 3 9 -0.000000407 0.000000049 -0.000000024 4 8 -0.000000164 0.000000113 -0.000000151 5 1 -0.000000130 0.000000116 -0.000000062 6 7 -0.000000503 0.000000349 -0.000000371 7 7 -0.000000455 0.000000370 -0.000000290 8 7 -0.000000322 0.000000227 -0.000000327 9 7 0.000000191 -0.000000152 0.000000015 10 7 0.000000887 -0.000000573 0.000000338 11 6 -0.000000569 0.000000432 -0.000000294 12 6 -0.000000389 0.000000266 -0.000000367 13 6 -0.000000196 0.000000202 -0.000000196 14 6 -0.000000230 0.000000043 -0.000000043 15 6 -0.000000320 0.000000296 -0.000000001 16 6 -0.000000363 0.000000175 0.000000113 17 6 -0.000000501 0.000000167 0.000000227 18 6 -0.000000549 0.000000216 0.000000257 19 6 -0.000000374 0.000000218 0.000000348 20 6 -0.000000218 0.000000196 0.000000212 21 6 -0.000000061 0.000000056 0.000000035 22 6 0.000000105 0.000000003 -0.000000084 23 6 0.000000303 -0.000000136 -0.000000061 24 6 0.000000313 -0.000000136 0.000000034 25 6 0.000000439 -0.000000251 0.000000068 26 6 0.000000575 -0.000000302 0.000000052 27 6 0.000000693 -0.000000394 0.000000109 28 6 0.000000678 -0.000000412 0.000000181 29 6 0.000000535 -0.000000383 0.000000242 30 6 0.000000408 -0.000000290 0.000000201 31 6 0.000000811 -0.000000532 0.000000213 32 1 -0.000000664 0.000000454 -0.000000329 33 1 -0.000000286 0.000000281 -0.000000433 34 1 -0.000000354 0.000000177 0.000000025 35 1 -0.000000635 0.000000265 0.000000361 36 1 -0.000000066 -0.000000006 0.000000036 37 1 0.000000390 -0.000000216 -0.000000097 38 1 0.000000588 -0.000000332 -0.000000029 39 1 0.000000795 -0.000000460 0.000000083 40 1 0.000000528 -0.000000392 0.000000307 41 1 0.000000317 -0.000000232 0.000000202 42 1 -0.000000235 0.000000177 -0.000000202 43 1 -0.000000125 0.000000155 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000887 RMS 0.000000334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000024 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= -5.46D-11 DEPred=-2.74D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00091 0.00350 0.00419 0.00473 0.00861 Eigenvalues --- 0.01253 0.01468 0.01483 0.01623 0.01738 Eigenvalues --- 0.01761 0.01817 0.01955 0.02000 0.02015 Eigenvalues --- 0.02019 0.02057 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02143 0.02161 0.02170 0.02242 Eigenvalues --- 0.02279 0.02306 0.02369 0.02420 0.02448 Eigenvalues --- 0.02541 0.03848 0.04375 0.04604 0.04944 Eigenvalues --- 0.05509 0.06280 0.06331 0.07078 0.07673 Eigenvalues --- 0.07867 0.08018 0.09491 0.12724 0.13213 Eigenvalues --- 0.15336 0.15609 0.15756 0.15934 0.15993 Eigenvalues --- 0.15996 0.16006 0.16008 0.16029 0.16152 Eigenvalues --- 0.16274 0.17333 0.19122 0.19758 0.22044 Eigenvalues --- 0.22620 0.22786 0.23069 0.23420 0.23751 Eigenvalues --- 0.23965 0.24240 0.24447 0.24593 0.24917 Eigenvalues --- 0.25053 0.25139 0.25397 0.25770 0.25862 Eigenvalues --- 0.26304 0.27984 0.31153 0.32738 0.33652 Eigenvalues --- 0.34412 0.34706 0.35030 0.35084 0.35303 Eigenvalues --- 0.35380 0.35400 0.35463 0.35569 0.35645 Eigenvalues --- 0.35942 0.35975 0.36400 0.36668 0.39020 Eigenvalues --- 0.39291 0.39776 0.40417 0.41538 0.41923 Eigenvalues --- 0.42477 0.43207 0.44143 0.44234 0.44980 Eigenvalues --- 0.45263 0.45906 0.46079 0.46118 0.48552 Eigenvalues --- 0.48760 0.49651 0.50634 0.50783 0.51076 Eigenvalues --- 0.52382 0.53100 0.54143 0.54658 0.55393 Eigenvalues --- 0.58723 0.64739 1.25599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.87544122D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82711 0.17289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 -0.00000 0.00000 -0.00000 3.38752 R2 3.22063 0.00000 -0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 -0.00000 0.00000 2.55563 R4 2.59919 -0.00000 -0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 -0.00000 -0.00000 0.00000 -0.00000 2.68544 R7 2.57975 0.00000 -0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 0.00000 2.53877 R14 2.54733 -0.00000 -0.00000 0.00000 -0.00000 2.54733 R15 2.19885 0.00000 -0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 -0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 0.00000 2.97779 R22 2.80336 -0.00000 -0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 0.00000 -0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 -0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 -0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 -0.00000 0.00000 2.04569 R27 2.64679 0.00000 -0.00000 0.00000 -0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 -0.00000 -0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 -0.00000 0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 -0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 -0.00000 -0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 -0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 -0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 -0.00000 0.00000 1.54990 A2 1.90218 -0.00000 -0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 -0.00000 -0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 -0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 -0.00000 0.00000 -0.00000 1.96579 A9 2.01256 0.00000 0.00000 -0.00000 0.00000 2.01256 A10 2.14959 -0.00000 -0.00000 0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 -0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 0.00000 -0.00000 0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97179 -0.00000 -0.00000 0.00000 -0.00000 1.97179 A16 1.87488 0.00000 -0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 -0.00000 -0.00000 0.00000 0.00000 1.90648 A18 1.91570 0.00000 -0.00000 0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 -0.00000 0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 -0.00000 0.00000 1.83183 A22 1.94693 0.00000 -0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 -0.00000 -0.00000 0.00000 -0.00000 1.95417 A24 1.93296 -0.00000 -0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 -0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 -0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 -0.00000 -0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 -0.00000 0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 -0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 -0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 -0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 -0.00000 -0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 -0.00000 0.00000 2.07673 A38 2.15286 0.00000 -0.00000 0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 A41 2.10255 0.00000 -0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 -0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 -0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 0.00000 -0.00000 0.00000 0.00000 2.00675 A46 1.95977 0.00000 0.00000 -0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 -0.00000 0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 -0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 0.00000 0.00000 -0.00000 0.00000 2.09959 A51 2.23378 0.00000 -0.00000 0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 -0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 -0.00000 -0.00000 0.00000 -0.00000 2.12399 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A58 2.10820 -0.00000 -0.00000 0.00000 -0.00000 2.10820 A59 2.10548 0.00000 -0.00000 0.00000 -0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 0.00000 2.06949 A61 2.09194 -0.00000 -0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 -0.00000 -0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 -0.00000 0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 0.00000 2.09100 A69 2.09968 0.00000 -0.00000 0.00000 -0.00000 2.09968 A70 2.10765 0.00000 -0.00000 0.00000 -0.00000 2.10765 A71 2.07715 0.00000 0.00000 -0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 -0.00000 -0.00000 -0.00000 -0.00536 D2 3.09034 -0.00000 -0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 0.00000 -0.00090 D4 3.13373 0.00000 -0.00000 -0.00000 -0.00000 3.13372 D5 -2.91543 0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 -0.00000 -0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 -0.00000 0.00000 0.00000 0.00270 D9 3.13726 -0.00000 -0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 -0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 -0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 -0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 -0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79790 0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08720 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 -0.00000 -0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 -0.00000 -0.00000 0.00000 0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 -0.00000 -0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 -0.00000 0.00000 0.00000 -3.06636 D34 1.11342 -0.00000 -0.00000 0.00000 0.00000 1.11342 D35 -0.95197 -0.00000 -0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 0.00000 -0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 -0.00000 0.00000 0.00000 1.13145 D39 -0.04791 0.00000 -0.00000 0.00000 -0.00000 -0.04791 D40 -3.13345 0.00000 -0.00000 0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 -0.00000 0.00000 -0.00000 1.98557 D42 -1.09997 0.00000 -0.00000 0.00000 -0.00000 -1.09997 D43 -2.18728 -0.00000 -0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 -0.00000 0.00000 -0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25803 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 -0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 -0.00000 0.00000 0.00000 -0.02052 D54 3.05728 -0.00000 -0.00000 0.00000 0.00000 3.05728 D55 0.05675 -0.00000 -0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 -0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 -0.00000 -0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 -0.00000 -0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 0.00000 0.00000 -0.00000 0.00000 -3.13525 D63 -3.11830 -0.00000 -0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 -0.00000 -0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 -0.00000 -0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 -0.00000 -0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 -0.00000 -0.00000 -0.00000 0.06696 D72 -3.12473 -0.00000 -0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 -0.00000 0.00000 -0.00000 -3.08065 D74 0.01085 0.00000 -0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13885 D77 -3.12686 0.00000 0.00000 0.00000 0.00000 -3.12686 D78 0.00490 0.00000 0.00000 -0.00000 0.00000 0.00490 D79 -3.08534 0.00000 0.00001 -0.00000 0.00001 -3.08533 D80 0.05607 0.00000 0.00001 -0.00000 0.00001 0.05608 D81 0.06658 0.00000 0.00001 -0.00000 0.00001 0.06659 D82 -3.07520 0.00000 0.00001 -0.00000 0.00001 -3.07519 D83 -3.13928 -0.00000 0.00000 -0.00000 0.00000 -3.13928 D84 0.00746 0.00000 0.00000 -0.00000 0.00000 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13395 0.00000 0.00000 -0.00000 0.00000 -3.13395 D87 3.13950 -0.00000 -0.00000 0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 -0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D93 3.13562 0.00000 -0.00000 0.00000 -0.00000 3.13561 D94 -0.00416 -0.00000 -0.00000 0.00000 -0.00000 -0.00416 D95 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 D97 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 -0.00000 0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D104 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.405060D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176947 5.324439 7.730518 2 9 0 -0.345251 7.440256 1.384813 3 9 0 2.915208 10.183506 4.809109 4 8 0 2.686206 5.923074 5.016024 5 1 0 1.735570 5.738103 4.988322 6 7 0 5.237211 6.058937 1.638490 7 7 0 4.965539 8.136525 2.516592 8 7 0 4.761333 7.181329 3.468199 9 7 0 1.864876 7.709848 8.758799 10 7 0 -0.067457 9.173209 15.990912 11 6 0 5.246105 7.410399 1.445893 12 6 0 4.925246 5.954674 2.919462 13 6 0 4.394419 7.546032 4.821063 14 6 0 2.881236 7.326785 5.120911 15 6 0 1.987801 8.114020 4.088867 16 6 0 1.181341 7.416935 3.179034 17 6 0 0.431730 8.130418 2.250209 18 6 0 0.407737 9.530777 2.237846 19 6 0 1.238089 10.190915 3.119453 20 6 0 2.023813 9.509813 4.007008 21 6 0 2.526954 7.837113 6.468036 22 6 0 2.183640 7.112163 7.598608 23 6 0 1.746367 5.482863 9.371887 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309691 11.096640 26 6 0 1.077187 6.425039 12.171951 27 6 0 0.734213 6.899689 13.431093 28 6 0 0.574092 8.280095 13.638616 29 6 0 0.763061 9.173588 12.570387 30 6 0 1.105547 8.688933 11.315390 31 6 0 0.220108 8.773630 14.936602 32 1 0 5.471139 7.870671 0.493742 33 1 0 4.806386 5.042276 3.484522 34 1 0 1.164847 6.335420 3.135099 35 1 0 -0.299281 10.040443 1.586038 36 1 0 2.527814 8.913273 6.597166 37 1 0 1.593135 4.604663 9.982462 38 1 0 1.200906 5.356294 12.036554 39 1 0 0.591024 6.210125 14.255385 40 1 0 0.640022 10.238922 12.730603 41 1 0 1.252160 9.372721 10.488035 42 1 0 4.647679 8.595005 4.955578 43 1 0 4.965726 6.936636 5.525703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148856 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967622 4.271596 0.000000 5 H 2.808127 4.495822 4.602746 0.968861 0.000000 6 N 6.856932 5.756411 5.697069 4.234834 4.856521 7 N 6.547450 5.474505 3.694540 4.042509 4.721713 8 N 5.319254 5.521298 3.770846 2.878388 3.680885 9 N 2.616281 7.702792 4.777262 4.227944 4.256876 10 N 9.385333 14.711166 11.616785 11.772604 11.666527 11 C 7.298458 5.591769 4.943119 4.638001 5.260155 12 C 5.576434 5.686848 5.049163 3.067551 3.808034 13 C 4.279905 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107424 2.355898 3.649295 2.805489 2.529657 17 C 6.399460 1.352381 4.114705 4.195803 3.862697 18 C 7.140927 2.380112 3.650323 5.091681 4.869562 19 C 6.769488 3.616913 2.380698 4.889631 4.854656 20 C 5.604047 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852026 2.899713 2.407747 2.687320 22 C 1.792596 6.716710 4.213033 2.887256 2.983690 23 C 1.704285 8.485258 6.654410 4.477793 4.391003 24 C 2.575613 8.616098 6.109847 4.933608 4.885113 25 C 4.012640 9.845492 7.107092 6.396307 6.324686 26 C 4.706072 10.927778 8.468520 7.351748 7.246370 27 C 6.087647 12.106623 9.480443 8.693529 8.580932 28 C 6.797843 12.316908 9.330809 9.185079 9.090564 29 C 6.343450 11.373208 8.117210 8.445871 8.380695 30 C 5.031801 10.113375 6.916669 7.059070 7.009716 31 C 8.225192 13.628958 10.574376 10.612501 10.510915 32 H 8.349008 5.899970 5.523077 5.656855 6.221219 33 H 5.002205 6.057925 5.635897 2.759795 3.489341 34 H 4.812932 2.562139 4.546849 2.454066 2.029026 35 H 8.131853 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258374 7.722366 5.253429 5.123125 38 H 4.415383 10.963260 8.858711 7.198277 7.078787 39 H 6.772996 12.963080 10.508173 9.478290 9.349398 40 H 7.177405 11.727329 8.241942 9.073487 9.022224 41 H 4.984748 9.442181 5.972713 6.625667 6.609915 42 H 4.949891 6.246051 2.355047 3.315154 4.079625 43 H 3.903547 6.753301 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049655 6.982930 6.054688 0.000000 10 N 15.615063 14.420924 13.568461 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822343 14.357885 13 C 3.612551 2.446517 1.448404 4.683074 12.137609 14 C 4.391505 3.432561 2.507464 3.796571 11.413193 15 C 4.559208 3.367414 2.991257 4.689001 12.124547 16 C 4.546153 3.908554 3.599370 5.629102 12.991851 17 C 5.268575 4.541632 4.596708 6.677764 13.789253 18 C 5.978020 4.774432 5.097791 6.925451 13.765917 19 C 5.937969 4.298586 4.646770 6.192801 12.977466 20 C 5.276775 3.572256 3.634029 5.083764 12.169662 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779129 5.883466 4.869247 1.343458 8.930068 23 C 8.504309 8.024964 6.843123 2.312873 7.792310 24 C 8.910693 8.072547 7.028156 1.347992 6.880270 25 C 10.333883 9.380046 8.391952 2.446206 5.404211 26 C 11.331091 10.548669 9.481571 3.731058 4.842222 27 C 12.651061 11.771160 10.749710 4.874945 3.516282 28 C 13.064503 11.958463 11.053400 5.079756 2.596639 29 C 12.215787 10.946009 10.139285 4.229035 3.519908 30 C 10.845733 9.624112 8.787266 2.841011 4.844685 31 C 14.469992 13.310960 12.437138 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602001 14.043815 34 H 4.347462 4.251092 3.709612 5.831389 13.222842 35 H 6.819669 5.675312 6.109572 7.846257 14.432818 36 H 6.330603 4.816319 4.216476 2.561323 9.749126 37 H 9.220416 8.921119 7.688453 3.348636 7.728560 38 H 11.176099 10.608101 9.456431 4.089468 5.640437 39 H 13.446038 12.674646 11.605951 5.838178 3.496500 40 H 12.713827 11.289650 10.588967 4.865359 3.502268 41 H 10.255547 8.880387 8.148288 2.476051 5.662406 42 H 4.216902 2.501977 2.055162 4.794996 12.014384 43 H 3.994307 3.239519 2.082060 4.545991 11.826064 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828690 2.578862 1.575779 0.000000 16 C 4.418837 4.027705 3.610650 2.582374 1.401463 17 C 4.933918 5.037207 4.759590 3.858346 2.408793 18 C 5.341628 5.801811 5.148384 4.391793 2.816040 19 C 5.157156 5.619686 4.455704 3.861218 2.411498 20 C 4.620608 4.715940 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545322 3.576387 2.582961 3.655182 23 C 8.876088 7.208444 5.654984 4.770615 5.906909 24 C 9.076188 7.634022 5.697121 4.821062 5.816158 25 C 10.439632 9.060365 7.015972 6.190125 7.090585 26 C 11.549854 10.031817 8.142248 7.333819 8.307714 27 C 12.816513 11.355712 9.378032 8.593674 9.503856 28 C 13.086121 11.800017 9.637582 8.875979 9.655251 29 C 12.122743 10.992068 8.711356 7.961912 8.634747 30 C 10.778953 9.620701 7.368798 6.586356 7.302844 31 C 14.460922 13.209712 11.011630 10.272427 11.010594 32 H 1.081240 3.138974 4.471065 5.330488 5.011765 33 H 3.155530 1.079764 2.867901 3.406311 4.212513 34 H 4.545950 3.785772 3.839035 2.805753 2.179528 35 H 6.139061 6.765147 6.222402 5.474939 3.899488 36 H 6.015260 5.294006 2.916865 2.195719 2.687376 37 H 9.699967 7.925368 6.568019 5.718726 6.870648 38 H 11.521505 9.866617 8.188821 7.384609 8.449259 39 H 13.681868 12.138941 10.259478 9.483175 10.437140 40 H 12.512443 11.531541 9.160130 8.450503 9.000629 41 H 10.077829 9.080634 6.732396 5.970407 6.563143 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718692 5.025344 4.291219 3.017902 22 C 4.542040 5.719389 6.143395 5.516848 4.321327 23 C 6.512397 7.710779 8.310961 7.843279 6.713809 24 C 6.611920 7.705115 8.076173 7.444846 6.350596 25 C 7.918788 8.923533 9.173254 8.481613 7.461719 26 C 9.048052 10.087908 10.429775 9.805887 8.779420 27 C 10.274832 11.252482 11.502956 10.835865 9.863529 28 C 10.512690 11.390280 11.470372 10.711905 9.817422 29 C 9.563383 10.378057 10.344817 9.517393 8.662217 30 C 8.235533 9.107330 9.143163 8.333480 7.411444 31 C 11.874552 12.704451 12.722691 11.945291 11.101862 32 H 5.081243 5.343059 5.606772 5.495144 5.187859 33 H 4.344339 5.495250 6.406947 6.274911 5.289102 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373267 8.577152 9.254774 8.856249 7.742870 38 H 9.094079 10.200977 10.680361 10.143452 9.077583 39 H 11.157527 12.158829 12.469224 11.843747 10.861402 40 H 9.974423 10.692420 10.519191 9.629860 8.862708 41 H 7.566479 8.371272 8.294797 7.413882 6.528243 42 H 4.069331 5.030813 5.122387 4.188507 2.936211 43 H 4.478739 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052307 4.755190 3.029167 2.516731 1.405228 27 C 7.250989 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122776 4.178870 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642640 5.716692 4.240630 32 H 6.660446 7.865247 9.919526 10.075919 11.420019 33 H 4.680629 5.299899 6.649729 7.247976 8.695845 34 H 3.901139 4.643726 6.321594 6.648674 8.021573 35 H 6.056085 7.133774 9.250711 8.982394 10.017964 36 H 1.083879 2.089340 4.480786 3.885765 4.940462 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238690 4.872802 2.722866 2.752466 2.168749 39 H 8.187656 6.903823 5.070728 4.664785 3.412141 40 H 6.967708 6.204575 5.926641 4.637591 3.412105 41 H 4.488160 3.785045 4.076889 2.677504 2.150975 42 H 2.712822 3.905883 6.132440 5.934983 7.127301 43 H 2.765223 3.473866 5.222150 5.384243 6.697781 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560940 13.811456 14.033403 13.027239 11.697692 33 H 9.554599 10.907192 11.467406 10.768898 9.397702 34 H 9.037721 10.320434 10.698347 9.861100 8.512326 35 H 11.270642 12.297877 12.211726 11.069595 9.922722 36 H 6.274858 7.346705 7.334845 6.233898 4.933032 37 H 2.893757 4.230597 5.283438 5.316150 4.323852 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338657 9.488080 9.596272 8.567983 7.280297 43 H 7.717193 8.966730 9.322590 8.502583 7.175792 31 32 33 34 35 31 C 0.000000 32 H 15.394312 0.000000 33 H 12.888254 4.169710 0.000000 34 H 12.087716 5.279953 3.880094 0.000000 35 H 13.420586 6.260892 7.392818 4.274395 0.000000 36 H 8.653970 6.855798 5.464894 4.526468 5.862968 37 H 6.618836 10.758323 7.262211 7.075686 10.179827 38 H 4.588075 12.561587 9.286298 8.955216 11.550112 39 H 2.678282 14.695432 11.625172 11.135786 13.265607 40 H 2.681387 13.367463 11.395339 10.372390 11.185840 41 H 4.605843 10.951796 8.968527 7.956035 9.060815 42 H 10.920446 4.594641 3.848516 4.533209 6.157557 43 H 10.698619 5.142810 2.789339 4.530246 7.271511 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633228 2.222180 0.000000 39 H 8.349040 4.673286 2.454424 0.000000 40 H 6.552874 6.340787 4.963503 4.307965 0.000000 41 H 4.120345 4.806895 4.304907 4.963067 2.480752 42 H 2.699988 7.107927 8.515264 10.422596 8.900270 43 H 3.316405 6.056002 7.685215 9.791485 9.029252 41 42 43 41 H 0.000000 42 H 6.537773 0.000000 43 H 6.659566 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877069118 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000007 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1969 1852. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 -0.000000053 -0.000000154 2 9 -0.000000547 0.000000271 0.000000271 3 9 -0.000000238 0.000000171 0.000000101 4 8 -0.000000145 0.000000144 -0.000000147 5 1 -0.000000162 0.000000082 -0.000000062 6 7 -0.000000504 0.000000382 -0.000000441 7 7 -0.000000470 0.000000272 -0.000000224 8 7 -0.000000355 0.000000291 -0.000000279 9 7 0.000000200 -0.000000064 -0.000000022 10 7 0.000000891 -0.000000576 0.000000326 11 6 -0.000000551 0.000000394 -0.000000340 12 6 -0.000000352 0.000000347 -0.000000363 13 6 -0.000000232 0.000000160 -0.000000256 14 6 -0.000000139 0.000000183 -0.000000088 15 6 -0.000000327 0.000000103 0.000000043 16 6 -0.000000372 0.000000215 0.000000096 17 6 -0.000000477 0.000000258 0.000000209 18 6 -0.000000503 0.000000246 0.000000332 19 6 -0.000000505 0.000000103 0.000000182 20 6 -0.000000415 0.000000155 0.000000083 21 6 -0.000000051 0.000000024 -0.000000059 22 6 0.000000076 -0.000000037 -0.000000009 23 6 0.000000312 -0.000000209 -0.000000084 24 6 0.000000302 -0.000000169 0.000000032 25 6 0.000000435 -0.000000251 0.000000088 26 6 0.000000556 -0.000000355 0.000000097 27 6 0.000000671 -0.000000331 0.000000135 28 6 0.000000664 -0.000000421 0.000000241 29 6 0.000000531 -0.000000399 0.000000304 30 6 0.000000426 -0.000000236 0.000000180 31 6 0.000000823 -0.000000551 0.000000164 32 1 -0.000000669 0.000000450 -0.000000324 33 1 -0.000000284 0.000000253 -0.000000410 34 1 -0.000000357 0.000000203 0.000000031 35 1 -0.000000596 0.000000225 0.000000417 36 1 -0.000000065 0.000000023 0.000000039 37 1 0.000000388 -0.000000220 -0.000000091 38 1 0.000000581 -0.000000337 -0.000000041 39 1 0.000000787 -0.000000462 0.000000062 40 1 0.000000540 -0.000000380 0.000000299 41 1 0.000000332 -0.000000226 0.000000182 42 1 -0.000000224 0.000000165 -0.000000198 43 1 -0.000000125 0.000000155 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000891 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000021 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 48 DE= -5.00D-12 DEPred=-1.41D-12 R= 3.56D+00 Trust test= 3.56D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00363 0.00418 0.00457 0.00872 Eigenvalues --- 0.01249 0.01471 0.01484 0.01623 0.01738 Eigenvalues --- 0.01762 0.01820 0.01957 0.02011 0.02018 Eigenvalues --- 0.02027 0.02068 0.02084 0.02090 0.02127 Eigenvalues --- 0.02137 0.02137 0.02161 0.02171 0.02243 Eigenvalues --- 0.02262 0.02312 0.02370 0.02421 0.02449 Eigenvalues --- 0.02538 0.03847 0.04380 0.04605 0.04944 Eigenvalues --- 0.05511 0.06344 0.06354 0.07098 0.07690 Eigenvalues --- 0.07874 0.08018 0.09518 0.12717 0.13129 Eigenvalues --- 0.15423 0.15550 0.15789 0.15934 0.15994 Eigenvalues --- 0.15997 0.16005 0.16009 0.16036 0.16149 Eigenvalues --- 0.16275 0.17287 0.19118 0.19796 0.22055 Eigenvalues --- 0.22719 0.22822 0.23086 0.23355 0.23747 Eigenvalues --- 0.23969 0.24252 0.24478 0.24597 0.24911 Eigenvalues --- 0.25053 0.25125 0.25401 0.25764 0.25853 Eigenvalues --- 0.26358 0.27994 0.31223 0.32862 0.33662 Eigenvalues --- 0.34416 0.34719 0.35032 0.35137 0.35310 Eigenvalues --- 0.35379 0.35400 0.35471 0.35568 0.35670 Eigenvalues --- 0.35944 0.35973 0.36443 0.36673 0.39028 Eigenvalues --- 0.39347 0.39754 0.40427 0.41622 0.41923 Eigenvalues --- 0.42343 0.42986 0.44147 0.44346 0.44988 Eigenvalues --- 0.45234 0.45880 0.46070 0.46114 0.48580 Eigenvalues --- 0.48860 0.49761 0.50644 0.50752 0.51109 Eigenvalues --- 0.52388 0.53189 0.53919 0.54656 0.55202 Eigenvalues --- 0.58769 0.64793 1.25570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.09648512D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.39932236D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54733 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65640 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 -0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 -0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 -0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79791 -0.00000 0.00000 -0.00000 -0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 -0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06636 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00001 -0.00001 -1.91755 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00001 -0.00001 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 -0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08533 -0.00000 0.00000 -0.00004 -0.00004 -3.08537 D80 0.05608 -0.00000 0.00000 -0.00004 -0.00004 0.05603 D81 0.06659 -0.00000 0.00000 -0.00005 -0.00005 0.06654 D82 -3.07519 -0.00000 0.00000 -0.00005 -0.00005 -3.07524 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13561 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.304438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176960 5.324438 7.730521 2 9 0 -0.345256 7.440233 1.384824 3 9 0 2.915196 10.183506 4.809107 4 8 0 2.686221 5.923073 5.016027 5 1 0 1.735586 5.738096 4.988325 6 7 0 5.237214 6.058951 1.638484 7 7 0 4.965532 8.136538 2.516587 8 7 0 4.761335 7.181341 3.468194 9 7 0 1.864881 7.709846 8.758799 10 7 0 -0.067462 9.173214 15.990908 11 6 0 5.246099 7.410414 1.445887 12 6 0 4.925255 5.954686 2.919457 13 6 0 4.394423 7.546041 4.821060 14 6 0 2.881243 7.326785 5.120912 15 6 0 1.987800 8.114013 4.088870 16 6 0 1.181342 7.416922 3.179040 17 6 0 0.431723 8.130400 2.250217 18 6 0 0.407720 9.530759 2.237853 19 6 0 1.238071 10.190902 3.119457 20 6 0 2.023802 9.509807 4.007009 21 6 0 2.526960 7.837113 6.468037 22 6 0 2.183649 7.112161 7.598610 23 6 0 1.746376 5.482862 9.371889 24 6 0 1.628280 6.826752 9.749378 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077134 6.425036 12.171938 27 6 0 0.734159 6.899688 13.431080 28 6 0 0.574090 8.280098 13.638614 29 6 0 0.763111 9.173594 12.570396 30 6 0 1.105598 8.688937 11.315400 31 6 0 0.220104 8.773635 14.936598 32 1 0 5.471127 7.870687 0.493735 33 1 0 4.806402 5.042288 3.484518 34 1 0 1.164855 6.335408 3.135105 35 1 0 -0.299304 10.040419 1.586047 36 1 0 2.527817 8.913272 6.597167 37 1 0 1.593149 4.604662 9.982464 38 1 0 1.200808 5.356287 12.036533 39 1 0 0.590927 6.210122 14.255362 40 1 0 0.640111 10.238931 12.730621 41 1 0 1.252250 9.372727 10.488054 42 1 0 4.647678 8.595016 4.955574 43 1 0 4.965736 6.936649 5.525698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148848 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495819 4.602746 0.968861 0.000000 6 N 6.856937 5.756410 5.697067 4.234834 4.856520 7 N 6.547454 5.474505 3.694537 4.042509 4.721712 8 N 5.319259 5.521298 3.770845 2.878388 3.680885 9 N 2.616280 7.702786 4.777262 4.227944 4.256876 10 N 9.385334 14.711154 11.616781 11.772604 11.666527 11 C 7.298462 5.591768 4.943116 4.638001 5.260154 12 C 5.576440 5.686847 5.049161 3.067552 3.808033 13 C 4.279910 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552962 16 C 5.107419 2.355898 3.649295 2.805489 2.529655 17 C 6.399454 1.352381 4.114705 4.195802 3.862695 18 C 7.140921 2.380112 3.650323 5.091681 4.869560 19 C 6.769484 3.616913 2.380698 4.889631 4.854655 20 C 5.604045 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983690 23 C 1.704285 8.485247 6.654410 4.477793 4.391001 24 C 2.575613 8.616088 6.109847 4.933609 4.885112 25 C 4.012640 9.845481 7.107091 6.396307 6.324685 26 C 4.706073 10.927747 8.468522 7.351748 7.246361 27 C 6.087648 12.106593 9.480443 8.693529 8.580924 28 C 6.797844 12.316896 9.330806 9.185079 9.090564 29 C 6.343450 11.373216 8.117205 8.445872 8.380702 30 C 5.031802 10.113385 6.916663 7.059071 7.009723 31 C 8.225193 13.628946 10.574372 10.612501 10.510915 32 H 8.349011 5.899970 5.523074 5.656856 6.221217 33 H 5.002212 6.057924 5.635896 2.759795 3.489341 34 H 4.812927 2.562139 4.546849 2.454066 2.029024 35 H 8.131846 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131306 2.227267 3.386206 3.646608 37 H 2.435192 9.258363 7.722366 5.253429 5.123123 38 H 4.415385 10.963213 8.858716 7.198278 7.078771 39 H 6.772997 12.963038 10.508175 9.478290 9.349387 40 H 7.177405 11.727351 8.241934 9.073487 9.022235 41 H 4.984749 9.442211 5.972704 6.625668 6.609930 42 H 4.949895 6.246052 2.355047 3.315154 4.079625 43 H 3.903555 6.753301 3.906443 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982931 6.054690 0.000000 10 N 15.615066 14.420924 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822345 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137612 14 C 4.391504 3.432560 2.507464 3.796571 11.413192 15 C 4.559206 3.367413 2.991256 4.688998 12.124542 16 C 4.546152 3.908553 3.599370 5.629098 12.991844 17 C 5.268573 4.541632 4.596708 6.677758 13.789243 18 C 5.978018 4.774432 5.097790 6.925444 13.765905 19 C 5.937966 4.298585 4.646770 6.192796 12.977456 20 C 5.276773 3.572254 3.634028 5.083761 12.169655 21 C 5.816521 4.652982 3.797568 2.387915 9.959983 22 C 6.779131 5.883467 4.869249 1.343458 8.930067 23 C 8.504315 8.024969 6.843129 2.312873 7.792312 24 C 8.910697 8.072550 7.028160 1.347992 6.880270 25 C 10.333887 9.380048 8.391956 2.446205 5.404211 26 C 11.331105 10.548682 9.481587 3.731059 4.842222 27 C 12.651074 11.771171 10.749724 4.874946 3.516282 28 C 13.064507 11.958464 11.053403 5.079756 2.596638 29 C 12.215781 10.946000 10.139278 4.229034 3.519907 30 C 10.845726 9.624102 8.787257 2.841009 4.844685 31 C 14.469995 13.310960 12.437141 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508631 33 H 2.151057 3.246012 2.139590 6.602005 14.043821 34 H 4.347461 4.251092 3.709612 5.831385 13.222837 35 H 6.819667 5.675312 6.109572 7.846250 14.432803 36 H 6.330602 4.816317 4.216475 2.561322 9.749123 37 H 9.220422 8.921123 7.688458 3.348636 7.728563 38 H 11.176123 10.608124 9.456458 4.089471 5.640437 39 H 13.446057 12.674663 11.605971 5.838179 3.496500 40 H 12.713815 11.289633 10.588951 4.865357 3.502268 41 H 10.255532 8.880367 8.148269 2.476047 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014385 43 H 3.994307 3.239519 2.082060 4.545996 11.826070 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254048 3.828689 2.578863 1.575780 0.000000 16 C 4.418836 4.027704 3.610650 2.582374 1.401463 17 C 4.933917 5.037205 4.759590 3.858346 2.408793 18 C 5.341627 5.801810 5.148384 4.391793 2.816040 19 C 5.157154 5.619684 4.455705 3.861219 2.411498 20 C 4.620605 4.715939 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545325 3.576389 2.582961 3.655180 23 C 8.876093 7.208451 5.654990 4.770616 5.906905 24 C 9.076191 7.634027 5.697126 4.821063 5.816155 25 C 10.439635 9.060370 7.015977 6.190125 7.090581 26 C 11.549867 10.031833 8.142265 7.333821 8.307705 27 C 12.816524 11.355727 9.378047 8.593676 9.503846 28 C 13.086123 11.800021 9.637585 8.875979 9.655246 29 C 12.122735 10.992063 8.711348 7.961909 8.634748 30 C 10.778945 9.620695 7.368788 6.586353 7.302846 31 C 14.460923 13.209716 11.011633 10.272426 11.010589 32 H 1.081240 3.138974 4.471065 5.330487 5.011763 33 H 3.155530 1.079764 2.867901 3.406311 4.212512 34 H 4.545949 3.785771 3.839035 2.805753 2.179528 35 H 6.139060 6.765146 6.222403 5.474939 3.899487 36 H 6.015258 5.294005 2.916864 2.195719 2.687376 37 H 9.699971 7.925375 6.568025 5.718726 6.870644 38 H 11.521527 9.866644 8.188849 7.384614 8.449246 39 H 13.681885 12.138962 10.259499 9.483178 10.437127 40 H 12.512428 11.531528 9.160113 8.450499 9.000633 41 H 10.077812 9.080618 6.732374 5.970403 6.563151 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718690 5.025343 4.291218 3.017902 22 C 4.542036 5.719385 6.143391 5.516845 4.321325 23 C 6.512390 7.710770 8.310953 7.843273 6.713805 24 C 6.611913 7.705106 8.076164 7.444840 6.350593 25 C 7.918781 8.923523 9.173243 8.481605 7.461714 26 C 9.048034 10.087882 10.429750 9.805870 8.779411 27 C 10.274815 11.252458 11.502931 10.835848 9.863519 28 C 10.512683 11.390270 11.470361 10.711896 9.817416 29 C 9.563388 10.378062 10.344821 9.517393 8.662216 30 C 8.235539 9.107338 9.143169 8.333483 7.411444 31 C 11.874545 12.704440 12.722679 11.945281 11.101856 32 H 5.081242 5.343058 5.606770 5.495141 5.187856 33 H 4.344338 5.495248 6.406946 6.274910 5.289101 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889015 4.886688 3.923042 2.705329 37 H 7.373261 8.577143 9.254765 8.856243 7.742866 38 H 9.094051 10.200940 10.680324 10.143429 9.077571 39 H 11.157502 12.158796 12.469191 11.843724 10.861390 40 H 9.974435 10.692436 10.519206 9.629867 8.862710 41 H 7.566497 8.371296 8.294819 7.413895 6.528248 42 H 4.069331 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052309 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234857 4.283653 2.807575 29 C 6.491235 5.566515 4.981844 3.770189 2.428846 30 C 5.122773 4.178868 3.803518 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660445 7.865247 9.919530 10.075922 11.420021 33 H 4.680629 5.299903 6.649737 7.247983 8.695852 34 H 3.901139 4.643723 6.321587 6.648668 8.021567 35 H 6.056084 7.133769 9.250700 8.982383 10.017952 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238695 4.872805 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664786 3.412141 40 H 6.967703 6.204574 5.926643 4.637591 3.412105 41 H 4.488155 3.785042 4.076890 2.677504 2.150975 42 H 2.712822 3.905885 6.132446 5.934988 7.127305 43 H 2.765224 3.473871 5.222160 5.384251 6.697790 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560952 13.811466 14.033404 13.027230 11.697683 33 H 9.554617 10.907209 11.467413 10.768895 9.397698 34 H 9.037703 10.320417 10.698342 9.861106 8.512334 35 H 11.270611 12.297847 12.211712 11.069600 9.922729 36 H 6.274861 7.346706 7.334844 6.233893 4.933027 37 H 2.893757 4.230598 5.283441 5.316154 4.323856 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338676 9.488096 9.596274 8.567972 7.280284 43 H 7.717220 8.966754 9.322597 8.502574 7.175781 31 32 33 34 35 31 C 0.000000 32 H 15.394312 0.000000 33 H 12.888260 4.169710 0.000000 34 H 12.087711 5.279952 3.880093 0.000000 35 H 13.420572 6.260890 7.392817 4.274395 0.000000 36 H 8.653967 6.855796 5.464893 4.526469 5.862968 37 H 6.618839 10.758327 7.262219 7.075680 10.179816 38 H 4.588075 12.561608 9.286327 8.955187 11.550068 39 H 2.678282 14.695448 11.625195 11.135762 13.265566 40 H 2.681387 13.367448 11.395329 10.372404 11.185858 41 H 4.605842 10.951779 8.968513 7.956054 9.060842 42 H 10.920447 4.594641 3.848516 4.533210 6.157558 43 H 10.698626 5.142810 2.789339 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633234 2.222177 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552866 6.340792 4.963502 4.307965 0.000000 41 H 4.120336 4.806899 4.304907 4.963067 2.480752 42 H 2.699986 7.107932 8.515295 10.422620 8.900248 43 H 3.316404 6.056011 7.685258 9.791518 9.029231 41 42 43 41 H 0.000000 42 H 6.537745 0.000000 43 H 6.659537 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878587176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000040 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3201 528. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2695 594. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000000059 -0.000000131 2 9 -0.000000551 0.000000257 0.000000256 3 9 -0.000000217 0.000000157 0.000000110 4 8 -0.000000213 0.000000074 -0.000000155 5 1 -0.000000075 0.000000119 -0.000000053 6 7 -0.000000500 0.000000360 -0.000000377 7 7 -0.000000449 0.000000296 -0.000000279 8 7 -0.000000351 0.000000261 -0.000000270 9 7 0.000000207 -0.000000159 0.000000034 10 7 0.000000895 -0.000000569 0.000000343 11 6 -0.000000563 0.000000458 -0.000000354 12 6 -0.000000355 0.000000278 -0.000000394 13 6 -0.000000221 0.000000154 -0.000000232 14 6 -0.000000176 0.000000181 -0.000000066 15 6 -0.000000264 0.000000147 0.000000094 16 6 -0.000000405 0.000000224 0.000000043 17 6 -0.000000523 0.000000169 0.000000177 18 6 -0.000000526 0.000000219 0.000000264 19 6 -0.000000400 0.000000206 0.000000298 20 6 -0.000000466 0.000000154 0.000000076 21 6 -0.000000063 -0.000000019 -0.000000025 22 6 0.000000074 0.000000030 -0.000000052 23 6 0.000000310 -0.000000139 -0.000000062 24 6 0.000000289 -0.000000154 0.000000010 25 6 0.000000431 -0.000000272 0.000000093 26 6 0.000000581 -0.000000345 0.000000011 27 6 0.000000687 -0.000000397 0.000000140 28 6 0.000000677 -0.000000424 0.000000213 29 6 0.000000534 -0.000000348 0.000000233 30 6 0.000000427 -0.000000291 0.000000162 31 6 0.000000783 -0.000000526 0.000000244 32 1 -0.000000664 0.000000455 -0.000000327 33 1 -0.000000290 0.000000284 -0.000000408 34 1 -0.000000360 0.000000202 0.000000048 35 1 -0.000000628 0.000000235 0.000000394 36 1 -0.000000059 0.000000030 0.000000022 37 1 0.000000395 -0.000000192 -0.000000113 38 1 0.000000594 -0.000000310 -0.000000027 39 1 0.000000797 -0.000000458 0.000000079 40 1 0.000000528 -0.000000385 0.000000306 41 1 0.000000316 -0.000000235 0.000000193 42 1 -0.000000214 0.000000171 -0.000000204 43 1 -0.000000138 0.000000163 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000895 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000016 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= 4.55D-11 DEPred=-4.30D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00361 0.00418 0.00462 0.00865 Eigenvalues --- 0.01251 0.01469 0.01484 0.01623 0.01738 Eigenvalues --- 0.01762 0.01820 0.01956 0.02008 0.02017 Eigenvalues --- 0.02021 0.02062 0.02084 0.02090 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02171 0.02245 Eigenvalues --- 0.02272 0.02309 0.02374 0.02420 0.02449 Eigenvalues --- 0.02537 0.03849 0.04385 0.04606 0.04944 Eigenvalues --- 0.05511 0.06307 0.06350 0.07086 0.07685 Eigenvalues --- 0.07884 0.08018 0.09505 0.12722 0.13169 Eigenvalues --- 0.15387 0.15572 0.15767 0.15930 0.15993 Eigenvalues --- 0.15995 0.16005 0.16008 0.16032 0.16154 Eigenvalues --- 0.16275 0.17307 0.19134 0.19786 0.22050 Eigenvalues --- 0.22662 0.22795 0.23071 0.23363 0.23743 Eigenvalues --- 0.23968 0.24256 0.24455 0.24605 0.24916 Eigenvalues --- 0.25053 0.25122 0.25404 0.25770 0.25877 Eigenvalues --- 0.26330 0.28016 0.31202 0.32815 0.33681 Eigenvalues --- 0.34417 0.34721 0.35033 0.35128 0.35307 Eigenvalues --- 0.35380 0.35401 0.35471 0.35570 0.35663 Eigenvalues --- 0.35945 0.35977 0.36418 0.36694 0.39028 Eigenvalues --- 0.39293 0.39775 0.40450 0.41622 0.41923 Eigenvalues --- 0.42386 0.43005 0.44151 0.44328 0.44987 Eigenvalues --- 0.45243 0.45904 0.46075 0.46119 0.48601 Eigenvalues --- 0.48860 0.49715 0.50642 0.50725 0.51096 Eigenvalues --- 0.52393 0.53206 0.53975 0.54649 0.55199 Eigenvalues --- 0.58739 0.64757 1.25574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.31988429D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.57593624D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 -0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 -0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 -0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 -0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 -0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09034 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06636 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25802 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 -0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00000 0.00000 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08537 0.00000 0.00000 0.00003 0.00003 -3.08534 D80 0.05603 0.00000 0.00000 0.00003 0.00003 0.05607 D81 0.06654 0.00000 0.00000 0.00003 0.00003 0.06658 D82 -3.07524 0.00000 0.00000 0.00003 0.00003 -3.07520 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.426782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176950 5.324438 7.730519 2 9 0 -0.345253 7.440251 1.384817 3 9 0 2.915206 10.183506 4.809109 4 8 0 2.686211 5.923074 5.016024 5 1 0 1.735575 5.738101 4.988322 6 7 0 5.237213 6.058940 1.638488 7 7 0 4.965537 8.136527 2.516590 8 7 0 4.761334 7.181332 3.468197 9 7 0 1.864878 7.709847 8.758799 10 7 0 -0.067459 9.173210 15.990910 11 6 0 5.246103 7.410402 1.445891 12 6 0 4.925250 5.954676 2.919461 13 6 0 4.394420 7.546035 4.821062 14 6 0 2.881239 7.326785 5.120911 15 6 0 1.987800 8.114018 4.088868 16 6 0 1.181341 7.416932 3.179036 17 6 0 0.431728 8.130414 2.250212 18 6 0 0.407732 9.530773 2.237849 19 6 0 1.238083 10.190912 3.119455 20 6 0 2.023810 9.509812 4.007009 21 6 0 2.526956 7.837113 6.468036 22 6 0 2.183643 7.112162 7.598609 23 6 0 1.746369 5.482863 9.371887 24 6 0 1.628278 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077173 6.425038 12.171947 27 6 0 0.734199 6.899689 13.431089 28 6 0 0.574091 8.280096 13.638615 29 6 0 0.763074 9.173590 12.570389 30 6 0 1.105560 8.688934 11.315392 31 6 0 0.220106 8.773632 14.936600 32 1 0 5.471134 7.870673 0.493739 33 1 0 4.806393 5.042279 3.484522 34 1 0 1.164849 6.335418 3.135101 35 1 0 -0.299289 10.040437 1.586043 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593139 4.604663 9.982462 38 1 0 1.200881 5.356292 12.036548 39 1 0 0.590998 6.210125 14.255378 40 1 0 0.640045 10.238925 12.730607 41 1 0 1.252183 9.372722 10.488040 42 1 0 4.647679 8.595008 4.955576 43 1 0 4.965729 6.936640 5.525702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148853 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967622 4.271596 0.000000 5 H 2.808126 4.495821 4.602746 0.968861 0.000000 6 N 6.856933 5.756413 5.697069 4.234834 4.856521 7 N 6.547451 5.474505 3.694539 4.042508 4.721712 8 N 5.319255 5.521299 3.770846 2.878388 3.680885 9 N 2.616281 7.702789 4.777262 4.227944 4.256876 10 N 9.385333 14.711161 11.616784 11.772604 11.666527 11 C 7.298459 5.591769 4.943119 4.638000 5.260154 12 C 5.576436 5.686851 5.049163 3.067552 3.808034 13 C 4.279907 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591204 3.634418 2.379413 2.479442 2.552963 16 C 5.107422 2.355898 3.649295 2.805489 2.529657 17 C 6.399458 1.352381 4.114705 4.195803 3.862697 18 C 7.140925 2.380112 3.650323 5.091681 4.869562 19 C 6.769487 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716708 4.213033 2.887256 2.983690 23 C 1.704285 8.485254 6.654410 4.477793 4.391002 24 C 2.575613 8.616094 6.109847 4.933609 4.885112 25 C 4.012640 9.845488 7.107092 6.396307 6.324686 26 C 4.706072 10.927769 8.468520 7.351749 7.246367 27 C 6.087647 12.106614 9.480443 8.693529 8.580930 28 C 6.797843 12.316903 9.330808 9.185079 9.090564 29 C 6.343450 11.373208 8.117209 8.445871 8.380697 30 C 5.031801 10.113376 6.916667 7.059070 7.009718 31 C 8.225192 13.628953 10.574374 10.612501 10.510915 32 H 8.349009 5.899970 5.523077 5.656855 6.221218 33 H 5.002207 6.057928 5.635897 2.759796 3.489343 34 H 4.812930 2.562139 4.546849 2.454067 2.029026 35 H 8.131851 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646607 37 H 2.435192 9.258371 7.722366 5.253430 5.123124 38 H 4.415384 10.963247 8.858712 7.198278 7.078782 39 H 6.772996 12.963068 10.508174 9.478290 9.349395 40 H 7.177405 11.727333 8.241940 9.073487 9.022227 41 H 4.984749 9.442187 5.972711 6.625667 6.609919 42 H 4.949893 6.246051 2.355046 3.315154 4.079625 43 H 3.903550 6.753301 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982930 6.054688 0.000000 10 N 15.615064 14.420924 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822344 14.357886 13 C 3.612551 2.446517 1.448404 4.683075 12.137610 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559209 3.367414 2.991258 4.689000 12.124545 16 C 4.546155 3.908553 3.599371 5.629100 12.991848 17 C 5.268577 4.541632 4.596709 6.677761 13.789249 18 C 5.978022 4.774432 5.097792 6.925448 13.765912 19 C 5.937970 4.298587 4.646771 6.192798 12.977462 20 C 5.276776 3.572256 3.634030 5.083762 12.169659 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779130 5.883466 4.869248 1.343458 8.930067 23 C 8.504311 8.024966 6.843125 2.312873 7.792311 24 C 8.910694 8.072548 7.028157 1.347992 6.880270 25 C 10.333884 9.380047 8.391953 2.446206 5.404211 26 C 11.331095 10.548672 9.481576 3.731058 4.842222 27 C 12.651064 11.771163 10.749714 4.874945 3.516282 28 C 13.064505 11.958464 11.053401 5.079756 2.596638 29 C 12.215786 10.946007 10.139284 4.229035 3.519907 30 C 10.845731 9.624110 8.787264 2.841011 4.844685 31 C 14.469993 13.310961 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602002 14.043816 34 H 4.347463 4.251092 3.709613 5.831387 13.222840 35 H 6.819672 5.675313 6.109574 7.846254 14.432811 36 H 6.330603 4.816318 4.216476 2.561323 9.749125 37 H 9.220417 8.921120 7.688455 3.348636 7.728561 38 H 11.176106 10.608108 9.456439 4.089469 5.640437 39 H 13.446043 12.674651 11.605956 5.838178 3.496500 40 H 12.713824 11.289646 10.588963 4.865358 3.502268 41 H 10.255544 8.880382 8.148283 2.476050 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014385 43 H 3.994307 3.239519 2.082060 4.545992 11.826065 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418837 4.027707 3.610650 2.582374 1.401463 17 C 4.933919 5.037209 4.759590 3.858346 2.408793 18 C 5.341630 5.801813 5.148384 4.391793 2.816040 19 C 5.157157 5.619688 4.455705 3.861218 2.411498 20 C 4.620608 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576388 2.582961 3.655181 23 C 8.876090 7.208446 5.654986 4.770616 5.906908 24 C 9.076189 7.634023 5.697123 4.821063 5.816157 25 C 10.439633 9.060367 7.015974 6.190125 7.090583 26 C 11.549858 10.031821 8.142253 7.333819 8.307711 27 C 12.816517 11.355716 9.378036 8.593675 9.503853 28 C 13.086122 11.800018 9.637583 8.875979 9.655249 29 C 12.122741 10.992067 8.711354 7.961911 8.634747 30 C 10.778951 9.620699 7.368795 6.586355 7.302843 31 C 14.460923 13.209714 11.011631 10.272426 11.010592 32 H 1.081240 3.138974 4.471065 5.330487 5.011764 33 H 3.155530 1.079764 2.867901 3.406312 4.212515 34 H 4.545950 3.785774 3.839035 2.805753 2.179528 35 H 6.139063 6.765150 6.222403 5.474939 3.899487 36 H 6.015260 5.294006 2.916865 2.195718 2.687375 37 H 9.699968 7.925370 6.568021 5.718726 6.870647 38 H 11.521511 9.866624 8.188829 7.384611 8.449255 39 H 13.681873 12.138947 10.259484 9.483176 10.437136 40 H 12.512440 11.531538 9.160126 8.450502 9.000630 41 H 10.077825 9.080630 6.732391 5.970406 6.563145 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542038 5.719387 6.143393 5.516847 4.321326 23 C 6.512394 7.710776 8.310958 7.843277 6.713808 24 C 6.611917 7.705112 8.076170 7.444843 6.350595 25 C 7.918785 8.923529 9.173250 8.481610 7.461717 26 C 9.048047 10.087900 10.429767 9.805881 8.779417 27 C 10.274827 11.252475 11.502948 10.835859 9.863525 28 C 10.512687 11.390276 11.470367 10.711901 9.817420 29 C 9.563383 10.378056 10.344816 9.517391 8.662216 30 C 8.235534 9.107331 9.143163 8.333479 7.411443 31 C 11.874549 12.704446 12.722686 11.945287 11.101859 32 H 5.081243 5.343059 5.606773 5.495144 5.187859 33 H 4.344342 5.495253 6.406950 6.274913 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407737 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373265 8.577149 9.254771 8.856247 7.742868 38 H 9.094071 10.200967 10.680350 10.143445 9.077579 39 H 11.157520 12.158820 12.469214 11.843740 10.861398 40 H 9.974425 10.692422 10.519193 9.629860 8.862707 41 H 7.566483 8.371277 8.294800 7.413884 6.528243 42 H 4.069331 5.030814 5.122387 4.188507 2.936211 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919527 10.075920 11.420019 33 H 4.680629 5.299901 6.649731 7.247978 8.695847 34 H 3.901139 4.643725 6.321592 6.648672 8.021571 35 H 6.056084 7.133772 9.250707 8.982389 10.017959 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238692 4.872803 2.722866 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926642 4.637591 3.412105 41 H 4.488159 3.785044 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132443 5.934985 7.127303 43 H 2.765223 3.473868 5.222154 5.384245 6.697784 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560943 13.811459 14.033404 13.027237 11.697690 33 H 9.554604 10.907197 11.467408 10.768897 9.397701 34 H 9.037716 10.320429 10.698345 9.861101 8.512328 35 H 11.270632 12.297867 12.211720 11.069594 9.922721 36 H 6.274859 7.346705 7.334845 6.233897 4.933030 37 H 2.893757 4.230597 5.283438 5.316152 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338663 9.488085 9.596273 8.567981 7.280295 43 H 7.717201 8.966737 9.322592 8.502581 7.175789 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888255 4.169710 0.000000 34 H 12.087714 5.279952 3.880097 0.000000 35 H 13.420580 6.260893 7.392821 4.274395 0.000000 36 H 8.653969 6.855798 5.464894 4.526468 5.862967 37 H 6.618837 10.758324 7.262213 7.075684 10.179823 38 H 4.588075 12.561593 9.286306 8.955208 11.550099 39 H 2.678282 14.695437 11.625178 11.135779 13.265594 40 H 2.681387 13.367460 11.395336 10.372393 11.185842 41 H 4.605842 10.951792 8.968523 7.956039 9.060820 42 H 10.920447 4.594641 3.848516 4.533209 6.157557 43 H 10.698621 5.142810 2.789338 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633230 2.222179 0.000000 39 H 8.349041 4.673286 2.454423 0.000000 40 H 6.552872 6.340788 4.963503 4.307965 0.000000 41 H 4.120343 4.806896 4.304907 4.963067 2.480752 42 H 2.699988 7.107929 8.515273 10.422603 8.900265 43 H 3.316404 6.056005 7.685227 9.791494 9.029247 41 42 43 41 H 0.000000 42 H 6.537767 0.000000 43 H 6.659559 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877016185 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000030 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1798 1297. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3211 1095. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 -0.000000045 -0.000000136 2 9 -0.000000583 0.000000233 0.000000225 3 9 -0.000000293 0.000000140 0.000000079 4 8 -0.000000145 0.000000139 -0.000000151 5 1 -0.000000161 0.000000091 -0.000000063 6 7 -0.000000489 0.000000406 -0.000000416 7 7 -0.000000477 0.000000328 -0.000000253 8 7 -0.000000334 0.000000291 -0.000000291 9 7 0.000000173 -0.000000106 0.000000038 10 7 0.000000891 -0.000000575 0.000000325 11 6 -0.000000560 0.000000356 -0.000000314 12 6 -0.000000379 0.000000298 -0.000000392 13 6 -0.000000227 0.000000183 -0.000000232 14 6 -0.000000172 0.000000134 -0.000000099 15 6 -0.000000320 0.000000159 0.000000038 16 6 -0.000000336 0.000000184 0.000000145 17 6 -0.000000483 0.000000231 0.000000216 18 6 -0.000000535 0.000000261 0.000000305 19 6 -0.000000461 0.000000185 0.000000242 20 6 -0.000000333 0.000000130 0.000000105 21 6 -0.000000048 0.000000054 -0.000000046 22 6 0.000000082 -0.000000058 -0.000000012 23 6 0.000000304 -0.000000151 -0.000000078 24 6 0.000000329 -0.000000182 0.000000026 25 6 0.000000433 -0.000000256 0.000000075 26 6 0.000000571 -0.000000328 0.000000033 27 6 0.000000679 -0.000000418 0.000000101 28 6 0.000000670 -0.000000422 0.000000218 29 6 0.000000553 -0.000000360 0.000000232 30 6 0.000000432 -0.000000294 0.000000163 31 6 0.000000798 -0.000000514 0.000000260 32 1 -0.000000670 0.000000451 -0.000000315 33 1 -0.000000287 0.000000256 -0.000000415 34 1 -0.000000358 0.000000187 0.000000027 35 1 -0.000000609 0.000000238 0.000000393 36 1 -0.000000067 0.000000021 0.000000044 37 1 0.000000393 -0.000000187 -0.000000118 38 1 0.000000575 -0.000000316 -0.000000029 39 1 0.000000785 -0.000000464 0.000000084 40 1 0.000000534 -0.000000367 0.000000311 41 1 0.000000327 -0.000000229 0.000000200 42 1 -0.000000229 0.000000169 -0.000000197 43 1 -0.000000118 0.000000146 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000891 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000012 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 50 DE= -4.32D-11 DEPred=-2.43D-12 R= 1.78D+01 Trust test= 1.78D+01 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00371 0.00416 0.00455 0.00872 Eigenvalues --- 0.01250 0.01470 0.01486 0.01623 0.01738 Eigenvalues --- 0.01762 0.01822 0.01957 0.02011 0.02018 Eigenvalues --- 0.02026 0.02068 0.02084 0.02090 0.02127 Eigenvalues --- 0.02136 0.02138 0.02161 0.02171 0.02245 Eigenvalues --- 0.02263 0.02311 0.02379 0.02422 0.02450 Eigenvalues --- 0.02538 0.03846 0.04393 0.04608 0.04946 Eigenvalues --- 0.05511 0.06327 0.06374 0.07099 0.07695 Eigenvalues --- 0.07881 0.08018 0.09518 0.12718 0.13152 Eigenvalues --- 0.15425 0.15543 0.15781 0.15930 0.15994 Eigenvalues --- 0.15996 0.16005 0.16008 0.16034 0.16152 Eigenvalues --- 0.16277 0.17281 0.19132 0.19824 0.22054 Eigenvalues --- 0.22719 0.22807 0.23087 0.23337 0.23749 Eigenvalues --- 0.23966 0.24258 0.24473 0.24596 0.24913 Eigenvalues --- 0.25053 0.25126 0.25406 0.25766 0.25862 Eigenvalues --- 0.26353 0.28026 0.31236 0.32854 0.33671 Eigenvalues --- 0.34421 0.34730 0.35033 0.35128 0.35310 Eigenvalues --- 0.35377 0.35400 0.35471 0.35572 0.35668 Eigenvalues --- 0.35948 0.35973 0.36514 0.36706 0.39043 Eigenvalues --- 0.39317 0.39779 0.40447 0.41617 0.41924 Eigenvalues --- 0.42413 0.43029 0.44154 0.44345 0.44991 Eigenvalues --- 0.45229 0.45883 0.46076 0.46118 0.48627 Eigenvalues --- 0.48872 0.49731 0.50635 0.50720 0.51082 Eigenvalues --- 0.52389 0.53190 0.53928 0.54649 0.55250 Eigenvalues --- 0.58759 0.64794 1.25574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.15872422D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.11011720D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 -0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 -0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 -0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 -0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 -0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91756 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 -0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08534 -0.00000 0.00000 -0.00005 -0.00005 -3.08539 D80 0.05607 -0.00000 0.00000 -0.00005 -0.00005 0.05602 D81 0.06658 -0.00000 0.00000 -0.00005 -0.00005 0.06653 D82 -3.07520 -0.00000 0.00000 -0.00005 -0.00005 -3.07525 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.169267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176963 5.324438 7.730522 2 9 0 -0.345256 7.440225 1.384824 3 9 0 2.915191 10.183506 4.809106 4 8 0 2.686224 5.923072 5.016027 5 1 0 1.735589 5.738094 4.988326 6 7 0 5.237215 6.058956 1.638483 7 7 0 4.965532 8.136542 2.516587 8 7 0 4.761335 7.181345 3.468194 9 7 0 1.864881 7.709846 8.758800 10 7 0 -0.067462 9.173216 15.990907 11 6 0 5.246099 7.410419 1.445887 12 6 0 4.925256 5.954690 2.919456 13 6 0 4.394423 7.546044 4.821060 14 6 0 2.881243 7.326785 5.120913 15 6 0 1.987798 8.114011 4.088870 16 6 0 1.181342 7.416918 3.179041 17 6 0 0.431722 8.130395 2.250217 18 6 0 0.407717 9.530754 2.237853 19 6 0 1.238066 10.190899 3.119456 20 6 0 2.023799 9.509805 4.007009 21 6 0 2.526960 7.837113 6.468037 22 6 0 2.183650 7.112161 7.598611 23 6 0 1.746378 5.482862 9.371889 24 6 0 1.628281 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077120 6.425035 12.171935 27 6 0 0.734145 6.899687 13.431077 28 6 0 0.574090 8.280099 13.638614 29 6 0 0.763126 9.173595 12.570400 30 6 0 1.105612 8.688938 11.315403 31 6 0 0.220105 8.773636 14.936598 32 1 0 5.471126 7.870693 0.493735 33 1 0 4.806404 5.042291 3.484516 34 1 0 1.164857 6.335404 3.135106 35 1 0 -0.299308 10.040412 1.586046 36 1 0 2.527815 8.913272 6.597167 37 1 0 1.593154 4.604661 9.982466 38 1 0 1.200781 5.356285 12.036527 39 1 0 0.590901 6.210120 14.255356 40 1 0 0.640137 10.238934 12.730627 41 1 0 1.252275 9.372729 10.488060 42 1 0 4.647676 8.595019 4.955574 43 1 0 4.965737 6.936652 5.525698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148848 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495819 4.602746 0.968861 0.000000 6 N 6.856938 5.756407 5.697066 4.234835 4.856520 7 N 6.547455 5.474505 3.694537 4.042510 4.721713 8 N 5.319260 5.521297 3.770844 2.878389 3.680885 9 N 2.616280 7.702786 4.777261 4.227944 4.256876 10 N 9.385334 14.711155 11.616780 11.772604 11.666527 11 C 7.298463 5.591767 4.943115 4.638002 5.260154 12 C 5.576441 5.686844 5.049160 3.067552 3.808032 13 C 4.279911 5.855209 3.023984 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552962 16 C 5.107418 2.355898 3.649295 2.805489 2.529655 17 C 6.399453 1.352381 4.114705 4.195802 3.862694 18 C 7.140920 2.380112 3.650323 5.091681 4.869560 19 C 6.769483 3.616913 2.380698 4.889631 4.854655 20 C 5.604044 4.095294 1.375433 3.784386 3.907921 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983690 23 C 1.704285 8.485247 6.654410 4.477793 4.391001 24 C 2.575613 8.616088 6.109847 4.933609 4.885112 25 C 4.012641 9.845481 7.107091 6.396307 6.324686 26 C 4.706073 10.927741 8.468522 7.351748 7.246359 27 C 6.087648 12.106588 9.480443 8.693529 8.580923 28 C 6.797844 12.316897 9.330805 9.185079 9.090564 29 C 6.343451 11.373222 8.117203 8.445872 8.380704 30 C 5.031802 10.113392 6.916661 7.059071 7.009726 31 C 8.225193 13.628947 10.574371 10.612501 10.510915 32 H 8.349012 5.899970 5.523073 5.656857 6.221218 33 H 5.002213 6.057920 5.635895 2.759794 3.489340 34 H 4.812927 2.562139 4.546849 2.454066 2.029024 35 H 8.131846 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131307 2.227267 3.386206 3.646608 37 H 2.435192 9.258363 7.722366 5.253429 5.123123 38 H 4.415385 10.963202 8.858718 7.198278 7.078767 39 H 6.772997 12.963030 10.508176 9.478290 9.349384 40 H 7.177405 11.727361 8.241931 9.073487 9.022239 41 H 4.984749 9.442223 5.972702 6.625668 6.609935 42 H 4.949895 6.246052 2.355047 3.315154 4.079625 43 H 3.903556 6.753301 3.906444 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982930 6.054690 0.000000 10 N 15.615066 14.420923 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822346 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559205 3.367414 2.991256 4.688998 12.124542 16 C 4.546150 3.908554 3.599369 5.629098 12.991845 17 C 5.268570 4.541632 4.596707 6.677758 13.789243 18 C 5.978016 4.774432 5.097789 6.925445 13.765905 19 C 5.937964 4.298585 4.646769 6.192796 12.977455 20 C 5.276771 3.572254 3.634027 5.083761 12.169655 21 C 5.816521 4.652982 3.797568 2.387915 9.959983 22 C 6.779131 5.883467 4.869249 1.343458 8.930067 23 C 8.504317 8.024969 6.843130 2.312873 7.792312 24 C 8.910698 8.072550 7.028161 1.347992 6.880270 25 C 10.333888 9.380048 8.391956 2.446205 5.404212 26 C 11.331109 10.548685 9.481591 3.731059 4.842222 27 C 12.651077 11.771173 10.749727 4.874946 3.516282 28 C 13.064507 11.958463 11.053403 5.079756 2.596638 29 C 12.215779 10.945996 10.139275 4.229033 3.519907 30 C 10.845724 9.624099 8.787254 2.841009 4.844685 31 C 14.469995 13.310959 12.437141 6.480905 1.163583 32 H 2.155817 2.101959 3.134710 9.018989 16.508630 33 H 2.151057 3.246012 2.139590 6.602005 14.043822 34 H 4.347459 4.251093 3.709612 5.831386 13.222837 35 H 6.819665 5.675312 6.109571 7.846250 14.432803 36 H 6.330601 4.816316 4.216474 2.561322 9.749122 37 H 9.220423 8.921124 7.688459 3.348636 7.728564 38 H 11.176129 10.608130 9.456464 4.089471 5.640437 39 H 13.446062 12.674667 11.605975 5.838179 3.496500 40 H 12.713811 11.289627 10.588946 4.865356 3.502268 41 H 10.255527 8.880361 8.148262 2.476046 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014384 43 H 3.994307 3.239518 2.082060 4.545997 11.826070 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254048 3.828688 2.578862 1.575780 0.000000 16 C 4.418836 4.027702 3.610649 2.582374 1.401463 17 C 4.933917 5.037203 4.759590 3.858346 2.408793 18 C 5.341626 5.801807 5.148384 4.391793 2.816040 19 C 5.157153 5.619682 4.455705 3.861218 2.411498 20 C 4.620604 4.715937 3.184163 2.596453 1.398656 21 C 5.726934 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545325 3.576390 2.582961 3.655180 23 C 8.876094 7.208452 5.654990 4.770616 5.906905 24 C 9.076192 7.634028 5.697127 4.821063 5.816154 25 C 10.439635 9.060371 7.015977 6.190125 7.090580 26 C 11.549870 10.031837 8.142269 7.333821 8.307703 27 C 12.816527 11.355730 9.378049 8.593676 9.503845 28 C 13.086123 11.800022 9.637585 8.875979 9.655246 29 C 12.122732 10.992060 8.711344 7.961909 8.634749 30 C 10.778942 9.620692 7.368784 6.586352 7.302847 31 C 14.460923 13.209717 11.011632 10.272425 11.010589 32 H 1.081240 3.138974 4.471065 5.330487 5.011763 33 H 3.155530 1.079764 2.867901 3.406310 4.212510 34 H 4.545949 3.785769 3.839035 2.805753 2.179528 35 H 6.139059 6.765144 6.222403 5.474939 3.899487 36 H 6.015257 5.294005 2.916864 2.195719 2.687377 37 H 9.699972 7.925376 6.568025 5.718726 6.870644 38 H 11.521533 9.866650 8.188856 7.384615 8.449243 39 H 13.681889 12.138967 10.259504 9.483178 10.437125 40 H 12.512423 11.531524 9.160107 8.450498 9.000636 41 H 10.077806 9.080613 6.732367 5.970401 6.563155 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542037 5.719385 6.143391 5.516845 4.321325 23 C 6.512389 7.710769 8.310952 7.843272 6.713805 24 C 6.611913 7.705106 8.076164 7.444839 6.350592 25 C 7.918781 8.923523 9.173243 8.481605 7.461714 26 C 9.048030 10.087878 10.429745 9.805867 8.779410 27 C 10.274812 11.252454 11.502927 10.835845 9.863518 28 C 10.512683 11.390270 11.470361 10.711896 9.817416 29 C 9.563391 10.378066 10.344825 9.517395 8.662217 30 C 8.235543 9.107343 9.143174 8.333485 7.411445 31 C 11.874545 12.704441 12.722679 11.945281 11.101855 32 H 5.081242 5.343058 5.606769 5.495140 5.187856 33 H 4.344335 5.495245 6.406943 6.274908 5.289099 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886689 3.923042 2.705329 37 H 7.373260 8.577143 9.254765 8.856243 7.742866 38 H 9.094045 10.200931 10.680316 10.143423 9.077568 39 H 11.157497 12.158789 12.469184 11.843720 10.861388 40 H 9.974441 10.692444 10.519213 9.629872 8.862712 41 H 7.566504 8.371305 8.294828 7.413901 6.528251 42 H 4.069331 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013641 4.416901 3.789419 2.429174 28 C 7.444938 6.358962 5.234858 4.283653 2.807575 29 C 6.491235 5.566515 4.981844 3.770189 2.428846 30 C 5.122772 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660445 7.865248 9.919531 10.075922 11.420021 33 H 4.680629 5.299903 6.649739 7.247984 8.695854 34 H 3.901139 4.643723 6.321587 6.648669 8.021568 35 H 6.056084 7.133769 9.250700 8.982383 10.017951 36 H 1.083879 2.089339 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238696 4.872806 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664786 3.412141 40 H 6.967702 6.204573 5.926644 4.637591 3.412105 41 H 4.488153 3.785042 4.076891 2.677504 2.150975 42 H 2.712822 3.905884 6.132446 5.934988 7.127304 43 H 2.765225 3.473871 5.222161 5.384252 6.697790 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560954 13.811468 14.033403 13.027227 11.697680 33 H 9.554622 10.907213 11.467414 10.768893 9.397696 34 H 9.037700 10.320414 10.698342 9.861110 8.512338 35 H 11.270606 12.297842 12.211712 11.069605 9.922735 36 H 6.274861 7.346707 7.334843 6.233892 4.933025 37 H 2.893757 4.230598 5.283441 5.316155 4.323857 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338679 9.488099 9.596273 8.567967 7.280279 43 H 7.717226 8.966759 9.322598 8.502569 7.175776 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888261 4.169710 0.000000 34 H 12.087711 5.279953 3.880089 0.000000 35 H 13.420572 6.260890 7.392814 4.274395 0.000000 36 H 8.653967 6.855795 5.464893 4.526470 5.862969 37 H 6.618840 10.758328 7.262220 7.075680 10.179816 38 H 4.588075 12.561613 9.286334 8.955181 11.550059 39 H 2.678282 14.695452 11.625201 11.135757 13.265558 40 H 2.681387 13.367443 11.395325 10.372410 11.185868 41 H 4.605842 10.951773 8.968509 7.956062 9.060853 42 H 10.920446 4.594640 3.848516 4.533210 6.157558 43 H 10.698626 5.142810 2.789339 4.530245 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633235 2.222175 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552864 6.340793 4.963502 4.307965 0.000000 41 H 4.120334 4.806900 4.304907 4.963067 2.480752 42 H 2.699986 7.107932 8.515302 10.422625 8.900240 43 H 3.316404 6.056012 7.685269 9.791526 9.029224 41 42 43 41 H 0.000000 42 H 6.537735 0.000000 43 H 6.659527 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878962056 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000042 -0.000024 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 4.54D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2610 1225. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000000081 -0.000000123 2 9 -0.000000540 0.000000271 0.000000274 3 9 -0.000000228 0.000000140 0.000000096 4 8 -0.000000247 0.000000051 -0.000000157 5 1 -0.000000036 0.000000127 -0.000000049 6 7 -0.000000519 0.000000345 -0.000000335 7 7 -0.000000439 0.000000311 -0.000000296 8 7 -0.000000374 0.000000241 -0.000000233 9 7 0.000000204 -0.000000167 0.000000044 10 7 0.000000891 -0.000000565 0.000000353 11 6 -0.000000557 0.000000468 -0.000000373 12 6 -0.000000327 0.000000258 -0.000000437 13 6 -0.000000221 0.000000149 -0.000000230 14 6 -0.000000151 0.000000174 -0.000000071 15 6 -0.000000264 0.000000205 0.000000104 16 6 -0.000000425 0.000000226 0.000000023 17 6 -0.000000537 0.000000116 0.000000147 18 6 -0.000000531 0.000000221 0.000000265 19 6 -0.000000356 0.000000213 0.000000338 20 6 -0.000000479 0.000000162 0.000000068 21 6 -0.000000069 -0.000000008 -0.000000012 22 6 0.000000079 0.000000044 -0.000000061 23 6 0.000000306 -0.000000123 -0.000000052 24 6 0.000000283 -0.000000169 -0.000000005 25 6 0.000000435 -0.000000283 0.000000099 26 6 0.000000587 -0.000000337 -0.000000000 27 6 0.000000693 -0.000000421 0.000000150 28 6 0.000000678 -0.000000422 0.000000209 29 6 0.000000529 -0.000000332 0.000000215 30 6 0.000000423 -0.000000297 0.000000173 31 6 0.000000786 -0.000000529 0.000000242 32 1 -0.000000666 0.000000459 -0.000000330 33 1 -0.000000289 0.000000301 -0.000000408 34 1 -0.000000359 0.000000205 0.000000051 35 1 -0.000000636 0.000000237 0.000000388 36 1 -0.000000058 0.000000031 0.000000011 37 1 0.000000397 -0.000000185 -0.000000120 38 1 0.000000593 -0.000000301 -0.000000018 39 1 0.000000797 -0.000000449 0.000000077 40 1 0.000000526 -0.000000392 0.000000309 41 1 0.000000313 -0.000000233 0.000000195 42 1 -0.000000210 0.000000171 -0.000000205 43 1 -0.000000149 0.000000170 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000891 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000023 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 51 DE= 4.09D-11 DEPred=-4.17D-12 R=-9.82D+00 Trust test=-9.82D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00359 0.00420 0.00460 0.00865 Eigenvalues --- 0.01250 0.01470 0.01485 0.01623 0.01738 Eigenvalues --- 0.01762 0.01822 0.01957 0.02008 0.02016 Eigenvalues --- 0.02021 0.02060 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02171 0.02245 Eigenvalues --- 0.02277 0.02310 0.02382 0.02421 0.02450 Eigenvalues --- 0.02540 0.03854 0.04393 0.04607 0.04945 Eigenvalues --- 0.05510 0.06299 0.06353 0.07085 0.07682 Eigenvalues --- 0.07876 0.08018 0.09506 0.12718 0.13158 Eigenvalues --- 0.15386 0.15564 0.15765 0.15926 0.15994 Eigenvalues --- 0.15995 0.16005 0.16008 0.16031 0.16154 Eigenvalues --- 0.16278 0.17306 0.19131 0.19792 0.22050 Eigenvalues --- 0.22664 0.22793 0.23077 0.23350 0.23747 Eigenvalues --- 0.23967 0.24260 0.24455 0.24596 0.24916 Eigenvalues --- 0.25053 0.25125 0.25412 0.25773 0.25897 Eigenvalues --- 0.26326 0.28039 0.31215 0.32816 0.33678 Eigenvalues --- 0.34421 0.34728 0.35035 0.35123 0.35308 Eigenvalues --- 0.35378 0.35400 0.35471 0.35571 0.35661 Eigenvalues --- 0.35948 0.35979 0.36454 0.36696 0.39051 Eigenvalues --- 0.39281 0.39789 0.40443 0.41615 0.41925 Eigenvalues --- 0.42413 0.43060 0.44151 0.44332 0.44990 Eigenvalues --- 0.45227 0.45905 0.46080 0.46123 0.48602 Eigenvalues --- 0.48873 0.49701 0.50632 0.50743 0.51075 Eigenvalues --- 0.52381 0.53172 0.54024 0.54659 0.55316 Eigenvalues --- 0.58737 0.64754 1.25576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.98508412D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.59949369D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 -0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00001 -0.00001 3.13372 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91756 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25802 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08539 0.00000 0.00000 0.00005 0.00005 -3.08533 D80 0.05602 0.00000 0.00000 0.00005 0.00005 0.05607 D81 0.06653 0.00000 0.00000 0.00005 0.00005 0.06658 D82 -3.07525 0.00000 0.00000 0.00005 0.00005 -3.07520 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00001 0.00001 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.737109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176949 5.324438 7.730519 2 9 0 -0.345253 7.440254 1.384816 3 9 0 2.915207 10.183506 4.809109 4 8 0 2.686209 5.923074 5.016024 5 1 0 1.735572 5.738102 4.988322 6 7 0 5.237212 6.058937 1.638489 7 7 0 4.965538 8.136526 2.516591 8 7 0 4.761333 7.181331 3.468198 9 7 0 1.864877 7.709847 8.758799 10 7 0 -0.067459 9.173210 15.990911 11 6 0 5.246104 7.410400 1.445891 12 6 0 4.925249 5.954675 2.919462 13 6 0 4.394420 7.546034 4.821062 14 6 0 2.881238 7.326785 5.120911 15 6 0 1.987800 8.114019 4.088868 16 6 0 1.181341 7.416934 3.179035 17 6 0 0.431729 8.130417 2.250211 18 6 0 0.407734 9.530776 2.237848 19 6 0 1.238086 10.190914 3.119455 20 6 0 2.023811 9.509813 4.007009 21 6 0 2.526955 7.837113 6.468036 22 6 0 2.183642 7.112162 7.598609 23 6 0 1.746368 5.482863 9.371887 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077180 6.425038 12.171949 27 6 0 0.734206 6.899689 13.431091 28 6 0 0.574092 8.280096 13.638616 29 6 0 0.763068 9.173589 12.570388 30 6 0 1.105554 8.688934 11.315391 31 6 0 0.220107 8.773631 14.936601 32 1 0 5.471136 7.870671 0.493740 33 1 0 4.806391 5.042277 3.484523 34 1 0 1.164848 6.335419 3.135100 35 1 0 -0.299286 10.040440 1.586041 36 1 0 2.527815 8.913273 6.597167 37 1 0 1.593137 4.604663 9.982462 38 1 0 1.200893 5.356293 12.036551 39 1 0 0.591010 6.210125 14.255381 40 1 0 0.640034 10.238924 12.730605 41 1 0 1.252172 9.372721 10.488037 42 1 0 4.647679 8.595007 4.955576 43 1 0 4.965728 6.936639 5.525702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148855 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967622 4.271596 0.000000 5 H 2.808126 4.495822 4.602746 0.968861 0.000000 6 N 6.856932 5.756414 5.697070 4.234833 4.856521 7 N 6.547451 5.474505 3.694540 4.042508 4.721712 8 N 5.319255 5.521299 3.770847 2.878388 3.680885 9 N 2.616281 7.702790 4.777262 4.227944 4.256876 10 N 9.385333 14.711163 11.616785 11.772604 11.666526 11 C 7.298458 5.591770 4.943119 4.638000 5.260154 12 C 5.576434 5.686851 5.049163 3.067551 3.808034 13 C 4.279907 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107423 2.355898 3.649295 2.805489 2.529657 17 C 6.399459 1.352381 4.114705 4.195803 3.862697 18 C 7.140926 2.380112 3.650323 5.091681 4.869562 19 C 6.769487 3.616913 2.380698 4.889631 4.854656 20 C 5.604047 4.095294 1.375433 3.784386 3.907923 21 C 2.833708 5.852026 2.899713 2.407747 2.687320 22 C 1.792596 6.716709 4.213033 2.887256 2.983690 23 C 1.704285 8.485256 6.654410 4.477793 4.391003 24 C 2.575613 8.616095 6.109847 4.933609 4.885112 25 C 4.012640 9.845490 7.107092 6.396307 6.324686 26 C 4.706072 10.927773 8.468520 7.351749 7.246368 27 C 6.087647 12.106618 9.480443 8.693529 8.580930 28 C 6.797843 12.316905 9.330808 9.185079 9.090564 29 C 6.343450 11.373208 8.117210 8.445871 8.380696 30 C 5.031801 10.113375 6.916668 7.059070 7.009717 31 C 8.225192 13.628955 10.574375 10.612501 10.510914 32 H 8.349008 5.899971 5.523078 5.656854 6.221218 33 H 5.002206 6.057929 5.635898 2.759795 3.489343 34 H 4.812931 2.562139 4.546849 2.454067 2.029026 35 H 8.131852 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258372 7.722367 5.253430 5.123125 38 H 4.415384 10.963253 8.858712 7.198278 7.078784 39 H 6.772996 12.963073 10.508174 9.478290 9.349396 40 H 7.177405 11.727331 8.241941 9.073487 9.022225 41 H 4.984748 9.442184 5.972712 6.625667 6.609917 42 H 4.949892 6.246051 2.355046 3.315154 4.079625 43 H 3.903549 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049655 6.982930 6.054688 0.000000 10 N 15.615064 14.420925 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822343 14.357885 13 C 3.612551 2.446517 1.448404 4.683075 12.137610 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559209 3.367414 2.991258 4.689000 12.124546 16 C 4.546155 3.908553 3.599371 5.629101 12.991849 17 C 5.268577 4.541632 4.596709 6.677762 13.789250 18 C 5.978023 4.774432 5.097792 6.925449 13.765914 19 C 5.937971 4.298587 4.646772 6.192799 12.977463 20 C 5.276777 3.572257 3.634030 5.083763 12.169660 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779129 5.883466 4.869247 1.343458 8.930067 23 C 8.504310 8.024965 6.843124 2.312873 7.792311 24 C 8.910694 8.072547 7.028157 1.347992 6.880270 25 C 10.333883 9.380046 8.391953 2.446206 5.404211 26 C 11.331093 10.548671 9.481574 3.731058 4.842222 27 C 12.651063 11.771162 10.749712 4.874945 3.516282 28 C 13.064504 11.958464 11.053401 5.079756 2.596638 29 C 12.215786 10.946008 10.139284 4.229035 3.519907 30 C 10.845732 9.624111 8.787265 2.841011 4.844685 31 C 14.469992 13.310961 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602001 14.043815 34 H 4.347463 4.251092 3.709613 5.831388 13.222840 35 H 6.819672 5.675313 6.109574 7.846255 14.432813 36 H 6.330603 4.816319 4.216476 2.561323 9.749125 37 H 9.220416 8.921120 7.688454 3.348636 7.728561 38 H 11.176102 10.608105 9.456435 4.089468 5.640437 39 H 13.446041 12.674649 11.605954 5.838178 3.496500 40 H 12.713826 11.289648 10.588965 4.865359 3.502268 41 H 10.255545 8.880385 8.148285 2.476050 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014385 43 H 3.994307 3.239519 2.082060 4.545991 11.826064 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418838 4.027708 3.610650 2.582374 1.401463 17 C 4.933920 5.037209 4.759590 3.858346 2.408793 18 C 5.341630 5.801814 5.148384 4.391793 2.816040 19 C 5.157158 5.619688 4.455704 3.861218 2.411498 20 C 4.620609 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576387 2.582961 3.655182 23 C 8.876089 7.208445 5.654985 4.770616 5.906908 24 C 9.076188 7.634022 5.697122 4.821063 5.816157 25 C 10.439633 9.060366 7.015973 6.190125 7.090584 26 C 11.549856 10.031819 8.142251 7.333819 8.307713 27 C 12.816515 11.355714 9.378034 8.593675 9.503854 28 C 13.086122 11.800017 9.637583 8.875979 9.655249 29 C 12.122742 10.992067 8.711355 7.961912 8.634747 30 C 10.778952 9.620700 7.368796 6.586355 7.302843 31 C 14.460923 13.209713 11.011631 10.272426 11.010593 32 H 1.081240 3.138974 4.471065 5.330487 5.011765 33 H 3.155530 1.079764 2.867901 3.406312 4.212515 34 H 4.545950 3.785774 3.839035 2.805753 2.179528 35 H 6.139063 6.765150 6.222403 5.474939 3.899488 36 H 6.015260 5.294006 2.916865 2.195718 2.687375 37 H 9.699967 7.925369 6.568021 5.718726 6.870647 38 H 11.521508 9.866621 8.188825 7.384610 8.449257 39 H 13.681871 12.138944 10.259481 9.483175 10.437137 40 H 12.512442 11.531539 9.160128 8.450502 9.000629 41 H 10.077827 9.080632 6.732393 5.970406 6.563144 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542039 5.719388 6.143394 5.516847 4.321327 23 C 6.512395 7.710777 8.310960 7.843278 6.713808 24 C 6.611918 7.705113 8.076171 7.444844 6.350595 25 C 7.918786 8.923530 9.173251 8.481611 7.461718 26 C 9.048049 10.087903 10.429771 9.805884 8.779419 27 C 10.274829 11.252478 11.502951 10.835862 9.863527 28 C 10.512688 11.390278 11.470369 10.711903 9.817420 29 C 9.563383 10.378056 10.344816 9.517391 8.662216 30 C 8.235533 9.107330 9.143163 8.333479 7.411443 31 C 11.874550 12.704448 12.722688 11.945289 11.101860 32 H 5.081243 5.343060 5.606773 5.495145 5.187860 33 H 4.344342 5.495253 6.406950 6.274913 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373266 8.577151 9.254772 8.856248 7.742869 38 H 9.094075 10.200971 10.680355 10.143448 9.077581 39 H 11.157523 12.158824 12.469218 11.843743 10.861400 40 H 9.974424 10.692420 10.519191 9.629859 8.862707 41 H 7.566481 8.371274 8.294798 7.413882 6.528243 42 H 4.069331 5.030813 5.122387 4.188507 2.936211 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178870 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642640 5.716692 4.240630 32 H 6.660446 7.865247 9.919527 10.075920 11.420019 33 H 4.680629 5.299900 6.649730 7.247977 8.695846 34 H 3.901139 4.643725 6.321593 6.648673 8.021572 35 H 6.056085 7.133773 9.250709 8.982391 10.017961 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238691 4.872803 2.722866 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926642 4.637591 3.412105 41 H 4.488160 3.785045 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132442 5.934985 7.127302 43 H 2.765223 3.473867 5.222152 5.384244 6.697782 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560942 13.811458 14.033404 13.027238 11.697691 33 H 9.554602 10.907194 11.467407 10.768897 9.397701 34 H 9.037719 10.320431 10.698346 9.861101 8.512327 35 H 11.270636 12.297871 12.211722 11.069594 9.922721 36 H 6.274859 7.346705 7.334845 6.233897 4.933031 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338661 9.488084 9.596273 8.567983 7.280296 43 H 7.717197 8.966734 9.322591 8.502582 7.175790 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888254 4.169710 0.000000 34 H 12.087715 5.279952 3.880097 0.000000 35 H 13.420582 6.260894 7.392821 4.274395 0.000000 36 H 8.653969 6.855798 5.464894 4.526468 5.862967 37 H 6.618837 10.758324 7.262212 7.075685 10.179825 38 H 4.588075 12.561590 9.286302 8.955212 11.550105 39 H 2.678282 14.695435 11.625175 11.135782 13.265599 40 H 2.681387 13.367462 11.395337 10.372391 11.185841 41 H 4.605842 10.951794 8.968525 7.956037 9.060817 42 H 10.920447 4.594641 3.848516 4.533209 6.157557 43 H 10.698620 5.142810 2.789338 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633229 2.222180 0.000000 39 H 8.349040 4.673286 2.454424 0.000000 40 H 6.552873 6.340788 4.963503 4.307965 0.000000 41 H 4.120344 4.806896 4.304907 4.963067 2.480752 42 H 2.699988 7.107929 8.515269 10.422601 8.900268 43 H 3.316404 6.056004 7.685221 9.791490 9.029249 41 42 43 41 H 0.000000 42 H 6.537770 0.000000 43 H 6.659562 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876729551 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000047 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1801 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2826 1234. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000145 -0.000000039 -0.000000135 2 9 -0.000000570 0.000000244 0.000000237 3 9 -0.000000315 0.000000119 0.000000064 4 8 -0.000000160 0.000000134 -0.000000149 5 1 -0.000000145 0.000000099 -0.000000063 6 7 -0.000000478 0.000000378 -0.000000404 7 7 -0.000000482 0.000000339 -0.000000260 8 7 -0.000000321 0.000000268 -0.000000299 9 7 0.000000179 -0.000000105 0.000000015 10 7 0.000000891 -0.000000572 0.000000334 11 6 -0.000000567 0.000000381 -0.000000313 12 6 -0.000000395 0.000000306 -0.000000390 13 6 -0.000000221 0.000000179 -0.000000228 14 6 -0.000000171 0.000000115 -0.000000090 15 6 -0.000000309 0.000000162 0.000000050 16 6 -0.000000355 0.000000186 0.000000120 17 6 -0.000000496 0.000000211 0.000000204 18 6 -0.000000539 0.000000238 0.000000298 19 6 -0.000000456 0.000000207 0.000000252 20 6 -0.000000298 0.000000158 0.000000126 21 6 -0.000000058 0.000000059 -0.000000033 22 6 0.000000079 -0.000000053 -0.000000017 23 6 0.000000306 -0.000000155 -0.000000093 24 6 0.000000333 -0.000000179 0.000000034 25 6 0.000000431 -0.000000253 0.000000069 26 6 0.000000568 -0.000000333 0.000000054 27 6 0.000000671 -0.000000371 0.000000121 28 6 0.000000671 -0.000000419 0.000000221 29 6 0.000000544 -0.000000382 0.000000273 30 6 0.000000425 -0.000000278 0.000000179 31 6 0.000000811 -0.000000540 0.000000194 32 1 -0.000000667 0.000000452 -0.000000319 33 1 -0.000000286 0.000000263 -0.000000417 34 1 -0.000000358 0.000000184 0.000000032 35 1 -0.000000613 0.000000241 0.000000391 36 1 -0.000000066 0.000000020 0.000000042 37 1 0.000000393 -0.000000196 -0.000000114 38 1 0.000000576 -0.000000321 -0.000000031 39 1 0.000000790 -0.000000460 0.000000072 40 1 0.000000535 -0.000000381 0.000000304 41 1 0.000000328 -0.000000228 0.000000194 42 1 -0.000000227 0.000000172 -0.000000196 43 1 -0.000000122 0.000000149 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000891 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000012 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= -3.14D-11 DEPred=-5.74D-12 R= 5.47D+00 Trust test= 5.47D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00366 0.00415 0.00454 0.00871 Eigenvalues --- 0.01249 0.01470 0.01487 0.01623 0.01739 Eigenvalues --- 0.01762 0.01823 0.01957 0.02011 0.02018 Eigenvalues --- 0.02026 0.02066 0.02084 0.02090 0.02127 Eigenvalues --- 0.02137 0.02138 0.02161 0.02171 0.02246 Eigenvalues --- 0.02267 0.02311 0.02384 0.02422 0.02450 Eigenvalues --- 0.02539 0.03850 0.04404 0.04608 0.04946 Eigenvalues --- 0.05509 0.06326 0.06363 0.07095 0.07689 Eigenvalues --- 0.07865 0.08018 0.09520 0.12715 0.13145 Eigenvalues --- 0.15408 0.15544 0.15784 0.15925 0.15994 Eigenvalues --- 0.15996 0.16005 0.16008 0.16033 0.16153 Eigenvalues --- 0.16278 0.17278 0.19121 0.19806 0.22055 Eigenvalues --- 0.22724 0.22811 0.23095 0.23333 0.23754 Eigenvalues --- 0.23960 0.24261 0.24474 0.24585 0.24914 Eigenvalues --- 0.25053 0.25135 0.25413 0.25769 0.25871 Eigenvalues --- 0.26354 0.28044 0.31255 0.32861 0.33665 Eigenvalues --- 0.34425 0.34732 0.35036 0.35129 0.35311 Eigenvalues --- 0.35380 0.35401 0.35473 0.35572 0.35668 Eigenvalues --- 0.35949 0.35975 0.36536 0.36698 0.39065 Eigenvalues --- 0.39319 0.39793 0.40479 0.41644 0.41926 Eigenvalues --- 0.42398 0.43067 0.44153 0.44328 0.44988 Eigenvalues --- 0.45220 0.45895 0.46080 0.46120 0.48590 Eigenvalues --- 0.48881 0.49695 0.50640 0.50759 0.51077 Eigenvalues --- 0.52378 0.53168 0.54018 0.54662 0.55352 Eigenvalues --- 0.58761 0.64799 1.25583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.41356006D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.41852751D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 -0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 -0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68544 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 -0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 -0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79791 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06636 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91755 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25803 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05728 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00000 -0.00000 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08533 -0.00000 0.00000 -0.00004 -0.00004 -3.08537 D80 0.05607 -0.00000 0.00000 -0.00004 -0.00004 0.05603 D81 0.06658 -0.00000 0.00000 -0.00004 -0.00004 0.06654 D82 -3.07520 -0.00000 0.00000 -0.00004 -0.00004 -3.07524 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.682682D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176959 5.324438 7.730521 2 9 0 -0.345255 7.440234 1.384822 3 9 0 2.915197 10.183506 4.809107 4 8 0 2.686220 5.923073 5.016026 5 1 0 1.735584 5.738096 4.988325 6 7 0 5.237214 6.058951 1.638484 7 7 0 4.965533 8.136537 2.516588 8 7 0 4.761335 7.181340 3.468195 9 7 0 1.864880 7.709846 8.758799 10 7 0 -0.067461 9.173214 15.990908 11 6 0 5.246100 7.410414 1.445888 12 6 0 4.925254 5.954686 2.919457 13 6 0 4.394422 7.546041 4.821060 14 6 0 2.881242 7.326785 5.120912 15 6 0 1.987799 8.114013 4.088869 16 6 0 1.181342 7.416923 3.179039 17 6 0 0.431724 8.130401 2.250216 18 6 0 0.407722 9.530760 2.237852 19 6 0 1.238072 10.190903 3.119456 20 6 0 2.023803 9.509807 4.007009 21 6 0 2.526959 7.837113 6.468037 22 6 0 2.183648 7.112162 7.598610 23 6 0 1.746375 5.482862 9.371889 24 6 0 1.628280 6.826752 9.749378 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077138 6.425036 12.171939 27 6 0 0.734163 6.899688 13.431081 28 6 0 0.574090 8.280098 13.638614 29 6 0 0.763108 9.173593 12.570396 30 6 0 1.105595 8.688937 11.315399 31 6 0 0.220105 8.773634 14.936599 32 1 0 5.471128 7.870686 0.493737 33 1 0 4.806401 5.042287 3.484518 34 1 0 1.164854 6.335408 3.135105 35 1 0 -0.299301 10.040421 1.586045 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593149 4.604662 9.982464 38 1 0 1.200815 5.356287 12.036534 39 1 0 0.590933 6.210122 14.255364 40 1 0 0.640106 10.238931 12.730620 41 1 0 1.252244 9.372727 10.488053 42 1 0 4.647677 8.595015 4.955574 43 1 0 4.965735 6.936648 5.525699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148849 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271596 0.000000 5 H 2.808125 4.495820 4.602746 0.968861 0.000000 6 N 6.856937 5.756409 5.697066 4.234834 4.856520 7 N 6.547453 5.474505 3.694537 4.042510 4.721713 8 N 5.319258 5.521298 3.770845 2.878389 3.680885 9 N 2.616280 7.702787 4.777262 4.227944 4.256876 10 N 9.385334 14.711157 11.616782 11.772604 11.666527 11 C 7.298461 5.591768 4.943116 4.638001 5.260154 12 C 5.576439 5.686847 5.049161 3.067552 3.808033 13 C 4.279910 5.855209 3.023983 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591203 3.634418 2.379413 2.479442 2.552962 16 C 5.107419 2.355898 3.649295 2.805489 2.529655 17 C 6.399455 1.352381 4.114705 4.195802 3.862695 18 C 7.140922 2.380112 3.650323 5.091681 4.869560 19 C 6.769484 3.616913 2.380698 4.889631 4.854655 20 C 5.604045 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687321 22 C 1.792596 6.716706 4.213033 2.887256 2.983690 23 C 1.704285 8.485249 6.654410 4.477793 4.391001 24 C 2.575613 8.616090 6.109847 4.933609 4.885112 25 C 4.012640 9.845483 7.107091 6.396307 6.324685 26 C 4.706072 10.927750 8.468522 7.351748 7.246361 27 C 6.087648 12.106596 9.480443 8.693529 8.580925 28 C 6.797844 12.316898 9.330806 9.185079 9.090564 29 C 6.343450 11.373217 8.117205 8.445872 8.380701 30 C 5.031802 10.113386 6.916664 7.059071 7.009723 31 C 8.225193 13.628948 10.574372 10.612501 10.510915 32 H 8.349011 5.899970 5.523074 5.656856 6.221218 33 H 5.002211 6.057923 5.635896 2.759795 3.489341 34 H 4.812928 2.562139 4.546849 2.454066 2.029024 35 H 8.131847 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131306 2.227267 3.386206 3.646607 37 H 2.435192 9.258365 7.722366 5.253429 5.123123 38 H 4.415384 10.963217 8.858716 7.198278 7.078772 39 H 6.772996 12.963042 10.508175 9.478290 9.349387 40 H 7.177405 11.727351 8.241934 9.073487 9.022235 41 H 4.984749 9.442211 5.972705 6.625668 6.609929 42 H 4.949894 6.246052 2.355047 3.315154 4.079625 43 H 3.903554 6.753301 3.906443 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982930 6.054689 0.000000 10 N 15.615066 14.420923 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822345 14.357888 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559206 3.367413 2.991256 4.688999 12.124543 16 C 4.546152 3.908554 3.599369 5.629098 12.991845 17 C 5.268572 4.541632 4.596707 6.677759 13.789245 18 C 5.978017 4.774431 5.097790 6.925446 13.765907 19 C 5.937966 4.298585 4.646769 6.192797 12.977457 20 C 5.276772 3.572254 3.634028 5.083762 12.169656 21 C 5.816521 4.652982 3.797568 2.387915 9.959983 22 C 6.779131 5.883466 4.869249 1.343458 8.930067 23 C 8.504315 8.024968 6.843128 2.312873 7.792312 24 C 8.910697 8.072549 7.028160 1.347992 6.880270 25 C 10.333887 9.380048 8.391955 2.446205 5.404211 26 C 11.331104 10.548681 9.481586 3.731059 4.842222 27 C 12.651073 11.771170 10.749723 4.874945 3.516282 28 C 13.064507 11.958463 11.053403 5.079756 2.596638 29 C 12.215781 10.946000 10.139278 4.229034 3.519907 30 C 10.845727 9.624102 8.787258 2.841010 4.844685 31 C 14.469994 13.310960 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508631 33 H 2.151057 3.246012 2.139590 6.602004 14.043820 34 H 4.347461 4.251093 3.709612 5.831386 13.222837 35 H 6.819667 5.675312 6.109572 7.846251 14.432806 36 H 6.330602 4.816317 4.216475 2.561322 9.749123 37 H 9.220421 8.921123 7.688458 3.348636 7.728563 38 H 11.176121 10.608123 9.456456 4.089470 5.640437 39 H 13.446056 12.674662 11.605969 5.838179 3.496500 40 H 12.713816 11.289634 10.588952 4.865357 3.502268 41 H 10.255533 8.880368 8.148269 2.476047 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014385 43 H 3.994307 3.239519 2.082060 4.545996 11.826069 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254048 3.828689 2.578862 1.575780 0.000000 16 C 4.418836 4.027704 3.610650 2.582374 1.401463 17 C 4.933917 5.037205 4.759590 3.858346 2.408793 18 C 5.341627 5.801809 5.148384 4.391793 2.816040 19 C 5.157154 5.619684 4.455704 3.861218 2.411498 20 C 4.620605 4.715938 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545325 3.576389 2.582961 3.655180 23 C 8.876092 7.208450 5.654989 4.770616 5.906906 24 C 9.076191 7.634026 5.697125 4.821063 5.816155 25 C 10.439635 9.060370 7.015976 6.190125 7.090581 26 C 11.549866 10.031832 8.142263 7.333821 8.307706 27 C 12.816523 11.355726 9.378045 8.593676 9.503847 28 C 13.086123 11.800021 9.637585 8.875979 9.655247 29 C 12.122735 10.992063 8.711348 7.961910 8.634748 30 C 10.778945 9.620695 7.368788 6.586353 7.302846 31 C 14.460923 13.209716 11.011632 10.272426 11.010590 32 H 1.081240 3.138974 4.471065 5.330487 5.011763 33 H 3.155530 1.079764 2.867901 3.406311 4.212512 34 H 4.545950 3.785771 3.839035 2.805753 2.179528 35 H 6.139060 6.765146 6.222403 5.474939 3.899487 36 H 6.015258 5.294005 2.916864 2.195718 2.687376 37 H 9.699971 7.925374 6.568024 5.718726 6.870645 38 H 11.521526 9.866642 8.188847 7.384614 8.449247 39 H 13.681884 12.138960 10.259497 9.483177 10.437128 40 H 12.512429 11.531529 9.160114 8.450499 9.000634 41 H 10.077813 9.080619 6.732375 5.970403 6.563151 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542037 5.719385 6.143392 5.516846 4.321326 23 C 6.512391 7.710771 8.310954 7.843274 6.713806 24 C 6.611914 7.705108 8.076166 7.444841 6.350593 25 C 7.918782 8.923525 9.173245 8.481606 7.461715 26 C 9.048035 10.087885 10.429753 9.805872 8.779412 27 C 10.274817 11.252461 11.502934 10.835850 9.863520 28 C 10.512684 11.390272 11.470363 10.711898 9.817417 29 C 9.563388 10.378063 10.344822 9.517394 8.662217 30 C 8.235539 9.107338 9.143170 8.333483 7.411444 31 C 11.874546 12.704442 12.722681 11.945283 11.101857 32 H 5.081242 5.343058 5.606770 5.495141 5.187856 33 H 4.344337 5.495248 6.406945 6.274909 5.289100 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889015 4.886688 3.923042 2.705329 37 H 7.373262 8.577145 9.254767 8.856244 7.742867 38 H 9.094053 10.200943 10.680328 10.143431 9.077572 39 H 11.157504 12.158799 12.469194 11.843726 10.861391 40 H 9.974435 10.692436 10.519206 9.629868 8.862710 41 H 7.566497 8.371296 8.294819 7.413895 6.528249 42 H 4.069331 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052309 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234857 4.283653 2.807575 29 C 6.491236 5.566515 4.981843 3.770189 2.428846 30 C 5.122773 4.178868 3.803518 2.488645 1.405704 31 C 8.826958 7.775736 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919530 10.075921 11.420020 33 H 4.680629 5.299903 6.649736 7.247982 8.695852 34 H 3.901139 4.643723 6.321588 6.648669 8.021568 35 H 6.056084 7.133770 9.250702 8.982385 10.017954 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238695 4.872805 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664785 3.412141 40 H 6.967703 6.204574 5.926643 4.637591 3.412105 41 H 4.488155 3.785043 4.076890 2.677504 2.150975 42 H 2.712822 3.905884 6.132445 5.934987 7.127304 43 H 2.765224 3.473870 5.222159 5.384250 6.697788 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560951 13.811465 14.033403 13.027230 11.697684 33 H 9.554616 10.907208 11.467412 10.768895 9.397698 34 H 9.037705 10.320418 10.698343 9.861107 8.512334 35 H 11.270614 12.297850 12.211715 11.069601 9.922730 36 H 6.274860 7.346706 7.334844 6.233893 4.933027 37 H 2.893757 4.230598 5.283440 5.316154 4.323856 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338674 9.488095 9.596273 8.567972 7.280284 43 H 7.717218 8.966752 9.322596 8.502574 7.175781 31 32 33 34 35 31 C 0.000000 32 H 15.394312 0.000000 33 H 12.888259 4.169710 0.000000 34 H 12.087711 5.279953 3.880092 0.000000 35 H 13.420574 6.260890 7.392816 4.274395 0.000000 36 H 8.653968 6.855796 5.464893 4.526469 5.862968 37 H 6.618839 10.758327 7.262218 7.075681 10.179818 38 H 4.588075 12.561606 9.286325 8.955190 11.550072 39 H 2.678282 14.695447 11.625193 11.135764 13.265570 40 H 2.681387 13.367448 11.395329 10.372404 11.185859 41 H 4.605842 10.951779 8.968514 7.956054 9.060842 42 H 10.920446 4.594640 3.848516 4.533210 6.157558 43 H 10.698624 5.142810 2.789339 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633234 2.222177 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552867 6.340791 4.963502 4.307965 0.000000 41 H 4.120337 4.806899 4.304907 4.963067 2.480752 42 H 2.699986 7.107931 8.515292 10.422618 8.900248 43 H 3.316404 6.056010 7.685255 9.791515 9.029232 41 42 43 41 H 0.000000 42 H 6.537746 0.000000 43 H 6.659538 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878613569 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000033 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 929 578. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3224 1000. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000145 -0.000000066 -0.000000128 2 9 -0.000000549 0.000000265 0.000000266 3 9 -0.000000216 0.000000167 0.000000108 4 8 -0.000000197 0.000000096 -0.000000148 5 1 -0.000000095 0.000000106 -0.000000056 6 7 -0.000000519 0.000000376 -0.000000401 7 7 -0.000000442 0.000000276 -0.000000269 8 7 -0.000000375 0.000000273 -0.000000244 9 7 0.000000205 -0.000000126 0.000000020 10 7 0.000000891 -0.000000569 0.000000343 11 6 -0.000000552 0.000000435 -0.000000359 12 6 -0.000000328 0.000000300 -0.000000393 13 6 -0.000000231 0.000000152 -0.000000244 14 6 -0.000000157 0.000000186 -0.000000085 15 6 -0.000000296 0.000000134 0.000000068 16 6 -0.000000391 0.000000231 0.000000065 17 6 -0.000000500 0.000000214 0.000000188 18 6 -0.000000517 0.000000217 0.000000293 19 6 -0.000000450 0.000000178 0.000000236 20 6 -0.000000459 0.000000133 0.000000088 21 6 -0.000000055 -0.000000007 -0.000000036 22 6 0.000000079 0.000000012 -0.000000042 23 6 0.000000310 -0.000000158 -0.000000067 24 6 0.000000282 -0.000000171 0.000000011 25 6 0.000000438 -0.000000268 0.000000096 26 6 0.000000575 -0.000000344 0.000000036 27 6 0.000000688 -0.000000382 0.000000142 28 6 0.000000670 -0.000000421 0.000000234 29 6 0.000000526 -0.000000360 0.000000251 30 6 0.000000426 -0.000000276 0.000000168 31 6 0.000000801 -0.000000539 0.000000204 32 1 -0.000000667 0.000000454 -0.000000326 33 1 -0.000000289 0.000000271 -0.000000403 34 1 -0.000000359 0.000000209 0.000000041 35 1 -0.000000609 0.000000227 0.000000407 36 1 -0.000000062 0.000000030 0.000000025 37 1 0.000000394 -0.000000198 -0.000000108 38 1 0.000000591 -0.000000315 -0.000000028 39 1 0.000000796 -0.000000456 0.000000073 40 1 0.000000529 -0.000000384 0.000000304 41 1 0.000000318 -0.000000231 0.000000189 42 1 -0.000000214 0.000000169 -0.000000202 43 1 -0.000000137 0.000000161 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000891 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000015 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 DE= 1.86D-11 DEPred=-2.68D-12 R=-6.95D+00 Trust test=-6.95D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00361 0.00419 0.00458 0.00865 Eigenvalues --- 0.01249 0.01470 0.01486 0.01623 0.01739 Eigenvalues --- 0.01762 0.01823 0.01957 0.02010 0.02017 Eigenvalues --- 0.02022 0.02062 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02171 0.02246 Eigenvalues --- 0.02277 0.02311 0.02385 0.02421 0.02450 Eigenvalues --- 0.02539 0.03857 0.04403 0.04608 0.04944 Eigenvalues --- 0.05511 0.06308 0.06353 0.07088 0.07684 Eigenvalues --- 0.07874 0.08018 0.09510 0.12717 0.13158 Eigenvalues --- 0.15390 0.15553 0.15772 0.15924 0.15994 Eigenvalues --- 0.15996 0.16005 0.16008 0.16031 0.16156 Eigenvalues --- 0.16279 0.17305 0.19134 0.19795 0.22051 Eigenvalues --- 0.22676 0.22799 0.23082 0.23331 0.23748 Eigenvalues --- 0.23966 0.24266 0.24459 0.24590 0.24916 Eigenvalues --- 0.25053 0.25127 0.25421 0.25774 0.25907 Eigenvalues --- 0.26345 0.28059 0.31225 0.32849 0.33681 Eigenvalues --- 0.34423 0.34729 0.35037 0.35136 0.35311 Eigenvalues --- 0.35381 0.35401 0.35477 0.35571 0.35671 Eigenvalues --- 0.35950 0.35977 0.36469 0.36695 0.39070 Eigenvalues --- 0.39292 0.39807 0.40500 0.41657 0.41926 Eigenvalues --- 0.42384 0.43019 0.44150 0.44325 0.44989 Eigenvalues --- 0.45225 0.45894 0.46079 0.46120 0.48583 Eigenvalues --- 0.48902 0.49697 0.50637 0.50746 0.51071 Eigenvalues --- 0.52378 0.53208 0.54041 0.54673 0.55391 Eigenvalues --- 0.58747 0.64765 1.25591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.77635521D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.56385491D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 -0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 -0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09034 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06636 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25803 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05728 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00000 0.00000 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08537 0.00000 0.00000 0.00003 0.00003 -3.08534 D80 0.05603 0.00000 0.00000 0.00003 0.00003 0.05606 D81 0.06654 0.00000 0.00000 0.00003 0.00003 0.06657 D82 -3.07524 0.00000 0.00000 0.00003 0.00003 -3.07521 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.839964D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176951 5.324438 7.730519 2 9 0 -0.345254 7.440250 1.384818 3 9 0 2.915205 10.183506 4.809109 4 8 0 2.686211 5.923074 5.016024 5 1 0 1.735575 5.738101 4.988323 6 7 0 5.237213 6.058940 1.638488 7 7 0 4.965536 8.136528 2.516590 8 7 0 4.761334 7.181332 3.468197 9 7 0 1.864878 7.709847 8.758799 10 7 0 -0.067460 9.173211 15.990910 11 6 0 5.246102 7.410403 1.445890 12 6 0 4.925251 5.954677 2.919461 13 6 0 4.394421 7.546035 4.821061 14 6 0 2.881239 7.326785 5.120911 15 6 0 1.987800 8.114018 4.088868 16 6 0 1.181341 7.416932 3.179037 17 6 0 0.431727 8.130414 2.250213 18 6 0 0.407731 9.530773 2.237850 19 6 0 1.238083 10.190912 3.119455 20 6 0 2.023809 9.509812 4.007009 21 6 0 2.526956 7.837113 6.468036 22 6 0 2.183643 7.112162 7.598609 23 6 0 1.746370 5.482862 9.371887 24 6 0 1.628278 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077171 6.425038 12.171947 27 6 0 0.734197 6.899689 13.431089 28 6 0 0.574091 8.280096 13.638615 29 6 0 0.763076 9.173590 12.570390 30 6 0 1.105562 8.688934 11.315392 31 6 0 0.220106 8.773632 14.936600 32 1 0 5.471134 7.870674 0.493739 33 1 0 4.806394 5.042279 3.484522 34 1 0 1.164849 6.335417 3.135101 35 1 0 -0.299290 10.040437 1.586043 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593140 4.604663 9.982463 38 1 0 1.200877 5.356292 12.036547 39 1 0 0.590994 6.210124 14.255377 40 1 0 0.640048 10.238925 12.730608 41 1 0 1.252187 9.372722 10.488040 42 1 0 4.647679 8.595008 4.955575 43 1 0 4.965729 6.936641 5.525701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148853 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825986 4.967622 4.271596 0.000000 5 H 2.808126 4.495821 4.602746 0.968861 0.000000 6 N 6.856933 5.756414 5.697069 4.234834 4.856521 7 N 6.547451 5.474504 3.694539 4.042508 4.721712 8 N 5.319256 5.521299 3.770846 2.878388 3.680885 9 N 2.616281 7.702789 4.777262 4.227944 4.256876 10 N 9.385333 14.711160 11.616784 11.772604 11.666526 11 C 7.298459 5.591769 4.943119 4.638000 5.260154 12 C 5.576436 5.686851 5.049163 3.067552 3.808034 13 C 4.279907 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591204 3.634418 2.379413 2.479442 2.552963 16 C 5.107422 2.355898 3.649295 2.805489 2.529657 17 C 6.399458 1.352381 4.114705 4.195803 3.862697 18 C 7.140925 2.380112 3.650323 5.091681 4.869562 19 C 6.769486 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716708 4.213033 2.887256 2.983689 23 C 1.704285 8.485254 6.654410 4.477793 4.391002 24 C 2.575613 8.616094 6.109847 4.933609 4.885112 25 C 4.012640 9.845488 7.107092 6.396307 6.324686 26 C 4.706072 10.927767 8.468521 7.351749 7.246367 27 C 6.087647 12.106613 9.480443 8.693529 8.580929 28 C 6.797843 12.316902 9.330808 9.185079 9.090563 29 C 6.343450 11.373209 8.117209 8.445871 8.380697 30 C 5.031801 10.113377 6.916667 7.059070 7.009718 31 C 8.225192 13.628952 10.574374 10.612501 10.510914 32 H 8.349009 5.899970 5.523077 5.656854 6.221218 33 H 5.002207 6.057929 5.635897 2.759796 3.489343 34 H 4.812930 2.562139 4.546849 2.454067 2.029026 35 H 8.131851 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646607 37 H 2.435192 9.258370 7.722366 5.253430 5.123124 38 H 4.415384 10.963245 8.858713 7.198278 7.078782 39 H 6.772996 12.963066 10.508174 9.478290 9.349394 40 H 7.177405 11.727334 8.241939 9.073487 9.022227 41 H 4.984749 9.442189 5.972710 6.625667 6.609919 42 H 4.949893 6.246051 2.355046 3.315153 4.079625 43 H 3.903550 6.753301 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982930 6.054688 0.000000 10 N 15.615064 14.420925 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822344 14.357886 13 C 3.612551 2.446517 1.448404 4.683076 12.137610 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559209 3.367414 2.991258 4.689000 12.124544 16 C 4.546155 3.908553 3.599371 5.629100 12.991848 17 C 5.268577 4.541631 4.596709 6.677761 13.789248 18 C 5.978022 4.774432 5.097792 6.925448 13.765911 19 C 5.937971 4.298587 4.646771 6.192798 12.977461 20 C 5.276776 3.572256 3.634030 5.083762 12.169658 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779130 5.883466 4.869248 1.343458 8.930067 23 C 8.504311 8.024966 6.843125 2.312873 7.792311 24 C 8.910694 8.072548 7.028157 1.347992 6.880270 25 C 10.333884 9.380047 8.391953 2.446206 5.404211 26 C 11.331095 10.548673 9.481577 3.731058 4.842222 27 C 12.651065 11.771164 10.749715 4.874945 3.516282 28 C 13.064505 11.958464 11.053402 5.079756 2.596638 29 C 12.215785 10.946007 10.139283 4.229035 3.519907 30 C 10.845731 9.624109 8.787264 2.841011 4.844684 31 C 14.469993 13.310961 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602002 14.043816 34 H 4.347463 4.251092 3.709613 5.831387 13.222839 35 H 6.819672 5.675313 6.109574 7.846253 14.432810 36 H 6.330603 4.816318 4.216476 2.561323 9.749125 37 H 9.220417 8.921120 7.688455 3.348636 7.728561 38 H 11.176107 10.608109 9.456440 4.089469 5.640437 39 H 13.446044 12.674652 11.605957 5.838178 3.496500 40 H 12.713824 11.289645 10.588962 4.865358 3.502268 41 H 10.255543 8.880381 8.148282 2.476050 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014385 43 H 3.994307 3.239519 2.082060 4.545993 11.826066 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418837 4.027708 3.610650 2.582374 1.401463 17 C 4.933919 5.037209 4.759590 3.858346 2.408793 18 C 5.341630 5.801814 5.148384 4.391793 2.816040 19 C 5.157157 5.619688 4.455705 3.861218 2.411498 20 C 4.620608 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576388 2.582961 3.655181 23 C 8.876090 7.208446 5.654986 4.770616 5.906908 24 C 9.076189 7.634023 5.697123 4.821063 5.816157 25 C 10.439633 9.060367 7.015974 6.190125 7.090583 26 C 11.549858 10.031822 8.142254 7.333820 8.307711 27 C 12.816517 11.355717 9.378037 8.593675 9.503852 28 C 13.086122 11.800018 9.637584 8.875979 9.655248 29 C 12.122741 10.992067 8.711354 7.961911 8.634747 30 C 10.778951 9.620699 7.368795 6.586355 7.302843 31 C 14.460923 13.209714 11.011631 10.272426 11.010591 32 H 1.081240 3.138974 4.471065 5.330487 5.011764 33 H 3.155530 1.079764 2.867901 3.406312 4.212515 34 H 4.545950 3.785774 3.839035 2.805753 2.179528 35 H 6.139063 6.765150 6.222403 5.474939 3.899487 36 H 6.015260 5.294006 2.916865 2.195718 2.687375 37 H 9.699968 7.925370 6.568022 5.718726 6.870647 38 H 11.521512 9.866625 8.188830 7.384611 8.449255 39 H 13.681874 12.138947 10.259485 9.483176 10.437135 40 H 12.512439 11.531537 9.160125 8.450502 9.000630 41 H 10.077824 9.080629 6.732390 5.970406 6.563145 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542038 5.719387 6.143393 5.516847 4.321326 23 C 6.512394 7.710775 8.310958 7.843276 6.713807 24 C 6.611917 7.705111 8.076169 7.444843 6.350594 25 C 7.918785 8.923528 9.173249 8.481609 7.461717 26 C 9.048046 10.087899 10.429766 9.805881 8.779417 27 C 10.274826 11.252474 11.502947 10.835859 9.863525 28 C 10.512687 11.390276 11.470367 10.711901 9.817419 29 C 9.563383 10.378056 10.344816 9.517391 8.662216 30 C 8.235534 9.107331 9.143163 8.333479 7.411443 31 C 11.874549 12.704445 12.722685 11.945286 11.101859 32 H 5.081243 5.343059 5.606773 5.495144 5.187859 33 H 4.344342 5.495253 6.406950 6.274913 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407737 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373265 8.577149 9.254771 8.856247 7.742868 38 H 9.094070 10.200965 10.680349 10.143444 9.077579 39 H 11.157518 12.158818 12.469213 11.843739 10.861397 40 H 9.974425 10.692423 10.519193 9.629860 8.862707 41 H 7.566483 8.371277 8.294801 7.413884 6.528243 42 H 4.069331 5.030814 5.122387 4.188507 2.936211 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491237 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775736 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919527 10.075920 11.420020 33 H 4.680629 5.299901 6.649732 7.247978 8.695848 34 H 3.901139 4.643724 6.321591 6.648672 8.021571 35 H 6.056084 7.133771 9.250707 8.982389 10.017958 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238692 4.872803 2.722866 2.752467 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967706 6.204575 5.926642 4.637591 3.412105 41 H 4.488159 3.785044 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132443 5.934985 7.127303 43 H 2.765223 3.473868 5.222154 5.384246 6.697784 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560944 13.811459 14.033404 13.027237 11.697690 33 H 9.554605 10.907197 11.467408 10.768897 9.397701 34 H 9.037715 10.320428 10.698345 9.861101 8.512328 35 H 11.270630 12.297866 12.211719 11.069594 9.922721 36 H 6.274859 7.346706 7.334845 6.233896 4.933030 37 H 2.893757 4.230597 5.283439 5.316152 4.323854 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338664 9.488086 9.596274 8.567981 7.280294 43 H 7.717202 8.966738 9.322593 8.502580 7.175789 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888255 4.169710 0.000000 34 H 12.087713 5.279952 3.880097 0.000000 35 H 13.420579 6.260893 7.392822 4.274395 0.000000 36 H 8.653969 6.855798 5.464894 4.526468 5.862967 37 H 6.618837 10.758324 7.262213 7.075684 10.179823 38 H 4.588075 12.561594 9.286307 8.955207 11.550097 39 H 2.678282 14.695438 11.625179 11.135778 13.265592 40 H 2.681387 13.367459 11.395336 10.372393 11.185843 41 H 4.605842 10.951791 8.968523 7.956040 9.060821 42 H 10.920447 4.594641 3.848516 4.533209 6.157557 43 H 10.698621 5.142810 2.789338 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633230 2.222179 0.000000 39 H 8.349041 4.673286 2.454423 0.000000 40 H 6.552871 6.340789 4.963502 4.307965 0.000000 41 H 4.120343 4.806896 4.304907 4.963067 2.480752 42 H 2.699988 7.107930 8.515274 10.422604 8.900264 43 H 3.316404 6.056006 7.685228 9.791495 9.029246 41 42 43 41 H 0.000000 42 H 6.537765 0.000000 43 H 6.659557 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877116304 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000026 0.000015 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 781. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3218 1094. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2361 1477. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000145 -0.000000043 -0.000000140 2 9 -0.000000564 0.000000249 0.000000246 3 9 -0.000000274 0.000000156 0.000000094 4 8 -0.000000145 0.000000135 -0.000000152 5 1 -0.000000162 0.000000095 -0.000000062 6 7 -0.000000479 0.000000395 -0.000000422 7 7 -0.000000485 0.000000324 -0.000000240 8 7 -0.000000323 0.000000291 -0.000000313 9 7 0.000000180 -0.000000098 0.000000031 10 7 0.000000894 -0.000000580 0.000000313 11 6 -0.000000563 0.000000369 -0.000000313 12 6 -0.000000397 0.000000305 -0.000000366 13 6 -0.000000211 0.000000176 -0.000000245 14 6 -0.000000170 0.000000117 -0.000000104 15 6 -0.000000307 0.000000118 0.000000046 16 6 -0.000000370 0.000000184 0.000000103 17 6 -0.000000483 0.000000244 0.000000221 18 6 -0.000000532 0.000000233 0.000000302 19 6 -0.000000488 0.000000182 0.000000216 20 6 -0.000000335 0.000000158 0.000000106 21 6 -0.000000053 0.000000054 -0.000000036 22 6 0.000000075 -0.000000063 -0.000000006 23 6 0.000000305 -0.000000155 -0.000000080 24 6 0.000000331 -0.000000184 0.000000022 25 6 0.000000431 -0.000000261 0.000000072 26 6 0.000000570 -0.000000334 0.000000046 27 6 0.000000681 -0.000000423 0.000000097 28 6 0.000000672 -0.000000428 0.000000206 29 6 0.000000553 -0.000000356 0.000000231 30 6 0.000000429 -0.000000279 0.000000163 31 6 0.000000790 -0.000000501 0.000000291 32 1 -0.000000668 0.000000452 -0.000000318 33 1 -0.000000286 0.000000255 -0.000000418 34 1 -0.000000356 0.000000189 0.000000032 35 1 -0.000000602 0.000000237 0.000000400 36 1 -0.000000068 0.000000033 0.000000047 37 1 0.000000392 -0.000000190 -0.000000114 38 1 0.000000577 -0.000000319 -0.000000031 39 1 0.000000786 -0.000000465 0.000000084 40 1 0.000000533 -0.000000366 0.000000310 41 1 0.000000328 -0.000000228 0.000000198 42 1 -0.000000230 0.000000175 -0.000000194 43 1 -0.000000120 0.000000148 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000894 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000011 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= -3.18D-12 DEPred=-1.84D-12 R= 1.73D+00 Trust test= 1.73D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00371 0.00415 0.00453 0.00872 Eigenvalues --- 0.01247 0.01470 0.01487 0.01623 0.01739 Eigenvalues --- 0.01762 0.01825 0.01958 0.02011 0.02018 Eigenvalues --- 0.02026 0.02067 0.02084 0.02090 0.02127 Eigenvalues --- 0.02136 0.02138 0.02161 0.02171 0.02247 Eigenvalues --- 0.02267 0.02312 0.02389 0.02423 0.02451 Eigenvalues --- 0.02539 0.03852 0.04413 0.04609 0.04946 Eigenvalues --- 0.05511 0.06324 0.06375 0.07098 0.07693 Eigenvalues --- 0.07874 0.08018 0.09522 0.12715 0.13147 Eigenvalues --- 0.15410 0.15535 0.15784 0.15921 0.15994 Eigenvalues --- 0.15996 0.16005 0.16008 0.16033 0.16156 Eigenvalues --- 0.16280 0.17276 0.19133 0.19831 0.22054 Eigenvalues --- 0.22717 0.22808 0.23095 0.23303 0.23753 Eigenvalues --- 0.23963 0.24267 0.24473 0.24587 0.24915 Eigenvalues --- 0.25052 0.25133 0.25421 0.25771 0.25886 Eigenvalues --- 0.26366 0.28066 0.31260 0.32879 0.33678 Eigenvalues --- 0.34425 0.34734 0.35036 0.35136 0.35313 Eigenvalues --- 0.35378 0.35401 0.35476 0.35573 0.35672 Eigenvalues --- 0.35952 0.35975 0.36533 0.36707 0.39082 Eigenvalues --- 0.39311 0.39814 0.40459 0.41650 0.41926 Eigenvalues --- 0.42368 0.43013 0.44146 0.44368 0.44997 Eigenvalues --- 0.45211 0.45891 0.46082 0.46122 0.48604 Eigenvalues --- 0.48897 0.49715 0.50632 0.50727 0.51088 Eigenvalues --- 0.52376 0.53217 0.54021 0.54678 0.55388 Eigenvalues --- 0.58763 0.64803 1.25580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.75326180D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.12269878D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65640 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91756 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 -0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08534 -0.00000 0.00000 -0.00004 -0.00004 -3.08538 D80 0.05606 -0.00000 0.00000 -0.00004 -0.00004 0.05602 D81 0.06657 -0.00000 0.00000 -0.00004 -0.00004 0.06653 D82 -3.07521 -0.00000 0.00000 -0.00004 -0.00004 -3.07525 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.434928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176962 5.324438 7.730522 2 9 0 -0.345256 7.440227 1.384824 3 9 0 2.915192 10.183506 4.809106 4 8 0 2.686223 5.923072 5.016027 5 1 0 1.735588 5.738094 4.988326 6 7 0 5.237215 6.058956 1.638483 7 7 0 4.965532 8.136541 2.516588 8 7 0 4.761335 7.181344 3.468194 9 7 0 1.864881 7.709846 8.758800 10 7 0 -0.067462 9.173215 15.990908 11 6 0 5.246099 7.410419 1.445887 12 6 0 4.925256 5.954690 2.919456 13 6 0 4.394423 7.546043 4.821060 14 6 0 2.881243 7.326785 5.120913 15 6 0 1.987799 8.114011 4.088870 16 6 0 1.181342 7.416919 3.179040 17 6 0 0.431722 8.130396 2.250217 18 6 0 0.407718 9.530755 2.237853 19 6 0 1.238067 10.190899 3.119456 20 6 0 2.023799 9.509805 4.007009 21 6 0 2.526960 7.837112 6.468037 22 6 0 2.183649 7.112161 7.598610 23 6 0 1.746378 5.482862 9.371889 24 6 0 1.628281 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077123 6.425035 12.171936 27 6 0 0.734147 6.899687 13.431077 28 6 0 0.574090 8.280099 13.638614 29 6 0 0.763123 9.173595 12.570399 30 6 0 1.105609 8.688938 11.315402 31 6 0 0.220105 8.773636 14.936598 32 1 0 5.471126 7.870692 0.493736 33 1 0 4.806404 5.042291 3.484516 34 1 0 1.164856 6.335405 3.135106 35 1 0 -0.299307 10.040414 1.586046 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593153 4.604661 9.982465 38 1 0 1.200787 5.356285 12.036528 39 1 0 0.590906 6.210121 14.255357 40 1 0 0.640132 10.238933 12.730625 41 1 0 1.252270 9.372728 10.488059 42 1 0 4.647676 8.595018 4.955574 43 1 0 4.965737 6.936651 5.525698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148848 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495819 4.602746 0.968861 0.000000 6 N 6.856938 5.756408 5.697066 4.234835 4.856520 7 N 6.547454 5.474505 3.694536 4.042510 4.721713 8 N 5.319260 5.521297 3.770844 2.878389 3.680885 9 N 2.616280 7.702786 4.777261 4.227944 4.256876 10 N 9.385334 14.711155 11.616780 11.772604 11.666527 11 C 7.298463 5.591767 4.943115 4.638002 5.260154 12 C 5.576441 5.686845 5.049160 3.067552 3.808033 13 C 4.279911 5.855209 3.023984 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552962 16 C 5.107418 2.355898 3.649295 2.805489 2.529655 17 C 6.399453 1.352381 4.114705 4.195802 3.862695 18 C 7.140921 2.380112 3.650323 5.091681 4.869560 19 C 6.769483 3.616913 2.380698 4.889631 4.854655 20 C 5.604044 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983690 23 C 1.704285 8.485247 6.654410 4.477793 4.391001 24 C 2.575613 8.616088 6.109847 4.933609 4.885112 25 C 4.012641 9.845481 7.107091 6.396307 6.324686 26 C 4.706073 10.927742 8.468522 7.351748 7.246359 27 C 6.087648 12.106590 9.480443 8.693529 8.580923 28 C 6.797844 12.316897 9.330805 9.185079 9.090564 29 C 6.343451 11.373221 8.117203 8.445872 8.380704 30 C 5.031802 10.113391 6.916662 7.059071 7.009726 31 C 8.225193 13.628947 10.574371 10.612501 10.510915 32 H 8.349012 5.899970 5.523073 5.656857 6.221218 33 H 5.002213 6.057920 5.635895 2.759795 3.489340 34 H 4.812927 2.562139 4.546849 2.454066 2.029024 35 H 8.131846 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131307 2.227267 3.386206 3.646608 37 H 2.435192 9.258363 7.722366 5.253429 5.123123 38 H 4.415385 10.963205 8.858717 7.198278 7.078768 39 H 6.772997 12.963031 10.508176 9.478290 9.349384 40 H 7.177405 11.727359 8.241931 9.073487 9.022238 41 H 4.984749 9.442221 5.972702 6.625668 6.609934 42 H 4.949895 6.246052 2.355047 3.315154 4.079625 43 H 3.903556 6.753301 3.906444 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982930 6.054690 0.000000 10 N 15.615066 14.420923 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822346 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559205 3.367413 2.991256 4.688998 12.124542 16 C 4.546151 3.908554 3.599369 5.629098 12.991845 17 C 5.268571 4.541632 4.596707 6.677758 13.789243 18 C 5.978016 4.774431 5.097789 6.925445 13.765905 19 C 5.937964 4.298585 4.646769 6.192796 12.977455 20 C 5.276771 3.572254 3.634027 5.083761 12.169655 21 C 5.816521 4.652982 3.797568 2.387915 9.959983 22 C 6.779131 5.883467 4.869249 1.343458 8.930067 23 C 8.504317 8.024969 6.843130 2.312873 7.792312 24 C 8.910698 8.072550 7.028161 1.347992 6.880270 25 C 10.333888 9.380048 8.391956 2.446205 5.404211 26 C 11.331108 10.548684 9.481590 3.731059 4.842222 27 C 12.651076 11.771173 10.749726 4.874946 3.516282 28 C 13.064507 11.958463 11.053403 5.079756 2.596638 29 C 12.215780 10.945997 10.139275 4.229033 3.519907 30 C 10.845725 9.624099 8.787255 2.841009 4.844685 31 C 14.469995 13.310959 12.437141 6.480905 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508630 33 H 2.151057 3.246012 2.139590 6.602005 14.043822 34 H 4.347460 4.251093 3.709612 5.831386 13.222837 35 H 6.819665 5.675312 6.109571 7.846250 14.432803 36 H 6.330602 4.816316 4.216474 2.561322 9.749123 37 H 9.220423 8.921124 7.688459 3.348636 7.728564 38 H 11.176128 10.608129 9.456463 4.089471 5.640437 39 H 13.446061 12.674666 11.605974 5.838179 3.496500 40 H 12.713812 11.289628 10.588947 4.865356 3.502268 41 H 10.255528 8.880362 8.148264 2.476046 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014384 43 H 3.994307 3.239518 2.082060 4.545997 11.826070 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254048 3.828688 2.578862 1.575780 0.000000 16 C 4.418836 4.027702 3.610650 2.582374 1.401463 17 C 4.933917 5.037203 4.759590 3.858346 2.408793 18 C 5.341626 5.801808 5.148384 4.391793 2.816040 19 C 5.157153 5.619683 4.455705 3.861218 2.411498 20 C 4.620604 4.715937 3.184163 2.596453 1.398656 21 C 5.726934 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545325 3.576390 2.582961 3.655180 23 C 8.876094 7.208452 5.654990 4.770616 5.906905 24 C 9.076191 7.634028 5.697127 4.821063 5.816154 25 C 10.439635 9.060371 7.015977 6.190125 7.090581 26 C 11.549869 10.031836 8.142268 7.333821 8.307703 27 C 12.816526 11.355730 9.378049 8.593676 9.503845 28 C 13.086123 11.800022 9.637585 8.875979 9.655246 29 C 12.122732 10.992061 8.711345 7.961909 8.634749 30 C 10.778943 9.620693 7.368785 6.586353 7.302847 31 C 14.460923 13.209717 11.011632 10.272425 11.010589 32 H 1.081240 3.138974 4.471065 5.330487 5.011763 33 H 3.155530 1.079764 2.867901 3.406310 4.212511 34 H 4.545949 3.785769 3.839035 2.805753 2.179528 35 H 6.139059 6.765144 6.222403 5.474939 3.899487 36 H 6.015257 5.294005 2.916864 2.195719 2.687376 37 H 9.699972 7.925376 6.568025 5.718726 6.870644 38 H 11.521532 9.866649 8.188855 7.384615 8.449244 39 H 13.681888 12.138966 10.259503 9.483178 10.437125 40 H 12.512424 11.531525 9.160108 8.450498 9.000635 41 H 10.077807 9.080614 6.732368 5.970402 6.563154 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542037 5.719385 6.143391 5.516845 4.321325 23 C 6.512390 7.710770 8.310952 7.843272 6.713805 24 C 6.611913 7.705106 8.076164 7.444839 6.350592 25 C 7.918781 8.923523 9.173243 8.481605 7.461714 26 C 9.048031 10.087879 10.429746 9.805867 8.779410 27 C 10.274813 11.252455 11.502928 10.835846 9.863518 28 C 10.512683 11.390271 11.470361 10.711896 9.817416 29 C 9.563390 10.378066 10.344824 9.517395 8.662217 30 C 8.235542 9.107342 9.143173 8.333485 7.411445 31 C 11.874545 12.704441 12.722680 11.945281 11.101855 32 H 5.081242 5.343058 5.606769 5.495140 5.187855 33 H 4.344335 5.495246 6.406943 6.274908 5.289099 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886688 3.923042 2.705329 37 H 7.373261 8.577143 9.254765 8.856243 7.742866 38 H 9.094046 10.200933 10.680318 10.143425 9.077569 39 H 11.157499 12.158791 12.469186 11.843721 10.861388 40 H 9.974440 10.692442 10.519212 9.629871 8.862711 41 H 7.566503 8.371304 8.294826 7.413900 6.528251 42 H 4.069332 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400888 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013641 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234858 4.283653 2.807575 29 C 6.491235 5.566515 4.981844 3.770189 2.428846 30 C 5.122772 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660445 7.865248 9.919531 10.075922 11.420021 33 H 4.680629 5.299903 6.649739 7.247984 8.695854 34 H 3.901139 4.643723 6.321587 6.648669 8.021568 35 H 6.056084 7.133769 9.250700 8.982383 10.017952 36 H 1.083879 2.089339 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238696 4.872805 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664786 3.412141 40 H 6.967702 6.204573 5.926644 4.637591 3.412105 41 H 4.488154 3.785042 4.076891 2.677504 2.150975 42 H 2.712822 3.905884 6.132446 5.934987 7.127304 43 H 2.765225 3.473871 5.222161 5.384252 6.697790 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431514 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560954 13.811467 14.033403 13.027228 11.697681 33 H 9.554621 10.907212 11.467414 10.768894 9.397696 34 H 9.037701 10.320415 10.698342 9.861109 8.512337 35 H 11.270607 12.297843 12.211712 11.069604 9.922734 36 H 6.274861 7.346707 7.334843 6.233892 4.933025 37 H 2.893757 4.230598 5.283441 5.316155 4.323857 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338679 9.488098 9.596273 8.567968 7.280280 43 H 7.717225 8.966758 9.322597 8.502570 7.175777 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888261 4.169710 0.000000 34 H 12.087711 5.279953 3.880090 0.000000 35 H 13.420572 6.260889 7.392814 4.274395 0.000000 36 H 8.653967 6.855795 5.464893 4.526470 5.862969 37 H 6.618840 10.758328 7.262220 7.075680 10.179816 38 H 4.588075 12.561612 9.286333 8.955182 11.550061 39 H 2.678282 14.695451 11.625200 11.135758 13.265559 40 H 2.681387 13.367443 11.395326 10.372409 11.185866 41 H 4.605842 10.951774 8.968510 7.956060 9.060851 42 H 10.920446 4.594640 3.848516 4.533210 6.157559 43 H 10.698626 5.142810 2.789339 4.530245 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633235 2.222175 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552865 6.340793 4.963502 4.307965 0.000000 41 H 4.120334 4.806900 4.304907 4.963067 2.480752 42 H 2.699986 7.107932 8.515301 10.422624 8.900241 43 H 3.316404 6.056012 7.685266 9.791524 9.029225 41 42 43 41 H 0.000000 42 H 6.537737 0.000000 43 H 6.659529 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878933630 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000038 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 974 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1969 1852. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000111 -0.000000072 -0.000000002 2 9 -0.000000608 0.000000206 0.000000192 3 9 -0.000000330 0.000000067 0.000000016 4 8 -0.000000230 0.000000034 -0.000000156 5 1 -0.000000047 0.000000130 -0.000000054 6 7 -0.000000548 0.000000395 -0.000000247 7 7 -0.000000417 0.000000439 -0.000000370 8 7 -0.000000386 0.000000172 -0.000000175 9 7 0.000000175 -0.000000241 0.000000160 10 7 0.000000892 -0.000000568 0.000000344 11 6 -0.000000550 0.000000374 -0.000000381 12 6 -0.000000292 0.000000181 -0.000000558 13 6 -0.000000245 0.000000185 -0.000000157 14 6 -0.000000193 0.000000147 -0.000000070 15 6 -0.000000215 0.000000328 0.000000144 16 6 -0.000000366 0.000000163 0.000000103 17 6 -0.000000595 -0.000000006 0.000000105 18 6 -0.000000594 0.000000204 0.000000179 19 6 -0.000000222 0.000000520 0.000000490 20 6 -0.000000349 0.000000080 0.000000158 21 6 -0.000000071 0.000000016 0.000000021 22 6 0.000000095 0.000000016 -0.000000088 23 6 0.000000310 -0.000000019 -0.000000083 24 6 0.000000295 -0.000000230 -0.000000049 25 6 0.000000445 -0.000000304 0.000000077 26 6 0.000000611 -0.000000305 -0.000000099 27 6 0.000000715 -0.000000527 0.000000107 28 6 0.000000685 -0.000000427 0.000000176 29 6 0.000000544 -0.000000283 0.000000123 30 6 0.000000433 -0.000000377 0.000000152 31 6 0.000000754 -0.000000481 0.000000368 32 1 -0.000000670 0.000000466 -0.000000315 33 1 -0.000000288 0.000000327 -0.000000410 34 1 -0.000000366 0.000000176 0.000000037 35 1 -0.000000689 0.000000281 0.000000330 36 1 -0.000000057 0.000000011 0.000000006 37 1 0.000000413 -0.000000098 -0.000000182 38 1 0.000000596 -0.000000257 0.000000002 39 1 0.000000803 -0.000000449 0.000000103 40 1 0.000000509 -0.000000377 0.000000322 41 1 0.000000296 -0.000000237 0.000000217 42 1 -0.000000211 0.000000180 -0.000000213 43 1 -0.000000140 0.000000163 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000892 RMS 0.000000340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000057 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 55 DE= -1.05D-11 DEPred=-3.43D-12 R= 3.04D+00 Trust test= 3.04D+00 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00336 0.00423 0.00460 0.00860 Eigenvalues --- 0.01248 0.01468 0.01487 0.01622 0.01738 Eigenvalues --- 0.01761 0.01824 0.01956 0.02005 0.02016 Eigenvalues --- 0.02020 0.02055 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02171 0.02245 Eigenvalues --- 0.02289 0.02307 0.02390 0.02421 0.02450 Eigenvalues --- 0.02547 0.03856 0.04408 0.04606 0.04944 Eigenvalues --- 0.05503 0.06290 0.06325 0.07072 0.07658 Eigenvalues --- 0.07857 0.08017 0.09507 0.12714 0.13234 Eigenvalues --- 0.15326 0.15514 0.15766 0.15918 0.15994 Eigenvalues --- 0.15996 0.16006 0.16008 0.16029 0.16158 Eigenvalues --- 0.16273 0.17300 0.19067 0.19710 0.22049 Eigenvalues --- 0.22643 0.22794 0.23081 0.23358 0.23753 Eigenvalues --- 0.23960 0.24267 0.24434 0.24581 0.24917 Eigenvalues --- 0.25053 0.25130 0.25413 0.25777 0.25919 Eigenvalues --- 0.26326 0.28074 0.31214 0.32759 0.33667 Eigenvalues --- 0.34422 0.34728 0.35041 0.35091 0.35306 Eigenvalues --- 0.35373 0.35400 0.35459 0.35571 0.35642 Eigenvalues --- 0.35955 0.35980 0.36507 0.36682 0.39079 Eigenvalues --- 0.39264 0.39802 0.40421 0.41593 0.41925 Eigenvalues --- 0.42427 0.43379 0.44136 0.44358 0.44989 Eigenvalues --- 0.45211 0.45901 0.46100 0.46134 0.48468 Eigenvalues --- 0.48834 0.49597 0.50641 0.50857 0.51022 Eigenvalues --- 0.52384 0.53058 0.54170 0.54668 0.55688 Eigenvalues --- 0.58734 0.64756 1.25570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.06100568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01722207D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 -0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54733 R15 2.19885 0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 -0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 -0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 -0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 -0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 -0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 -0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 -0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 -0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 -0.00000 0.00000 0.00000 0.00000 2.03707 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23377 A52 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00001 -0.00001 3.13372 D5 -2.91543 0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 -0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31733 D22 -2.39209 0.00000 0.00000 0.00000 0.00000 -2.39208 D23 -1.31320 0.00000 0.00000 0.00000 0.00000 -1.31319 D24 2.85474 -0.00000 0.00000 0.00000 0.00000 2.85475 D25 0.77999 -0.00000 0.00000 0.00000 0.00000 0.78000 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00001 0.00001 -3.08720 D28 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 -0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 -0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18729 D44 1.01036 0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00001 0.00001 0.12321 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01228 D47 -1.91756 0.00000 0.00000 0.00001 0.00001 -1.91754 D48 1.23014 0.00000 0.00000 0.00001 0.00001 1.23015 D49 2.25802 0.00000 0.00000 0.00001 0.00001 2.25804 D50 -0.87746 0.00000 0.00000 0.00001 0.00001 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 -0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 -0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00001 -0.00001 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00001 0.00001 0.00490 D79 -3.08538 0.00000 0.00000 0.00009 0.00009 -3.08530 D80 0.05602 0.00000 0.00000 0.00009 0.00009 0.05611 D81 0.06653 0.00000 0.00000 0.00009 0.00009 0.06662 D82 -3.07525 0.00000 0.00000 0.00009 0.00009 -3.07516 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00001 0.00001 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00250 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00001 -0.00001 3.13561 D94 -0.00415 -0.00000 0.00000 -0.00001 -0.00001 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.988190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176935 5.324439 7.730516 2 9 0 -0.345242 7.440272 1.384799 3 9 0 2.915212 10.183507 4.809112 4 8 0 2.686193 5.923075 5.016022 5 1 0 1.735555 5.738109 4.988317 6 7 0 5.237206 6.058927 1.638496 7 7 0 4.965547 8.136516 2.516599 8 7 0 4.761330 7.181322 3.468204 9 7 0 1.864872 7.709848 8.758799 10 7 0 -0.067450 9.173204 15.990916 11 6 0 5.246112 7.410389 1.445900 12 6 0 4.925237 5.954665 2.919467 13 6 0 4.394413 7.546026 4.821067 14 6 0 2.881229 7.326785 5.120911 15 6 0 1.987800 8.114024 4.088863 16 6 0 1.181343 7.416943 3.179026 17 6 0 0.431738 8.130430 2.250199 18 6 0 0.407751 9.530789 2.237836 19 6 0 1.238101 10.190923 3.119447 20 6 0 2.023818 9.509818 4.007006 21 6 0 2.526946 7.837114 6.468035 22 6 0 2.183632 7.112163 7.598608 23 6 0 1.746360 5.482864 9.371886 24 6 0 1.628274 6.826754 9.749378 25 6 0 1.266299 7.309691 11.096641 26 6 0 1.077227 6.425041 12.171960 27 6 0 0.734255 6.899690 13.431103 28 6 0 0.574097 8.280093 13.638619 29 6 0 0.763027 9.173584 12.570382 30 6 0 1.105512 8.688930 11.315383 31 6 0 0.220114 8.773627 14.936606 32 1 0 5.471153 7.870659 0.493751 33 1 0 4.806367 5.042268 3.484526 34 1 0 1.164845 6.335429 3.135089 35 1 0 -0.299261 10.040458 1.586023 36 1 0 2.527809 8.913273 6.597167 37 1 0 1.593125 4.604664 9.982461 38 1 0 1.200977 5.356299 12.036569 39 1 0 0.591096 6.210128 14.255402 40 1 0 0.639960 10.238916 12.730592 41 1 0 1.252095 9.372716 10.488023 42 1 0 4.647677 8.594998 4.955582 43 1 0 4.965716 6.936629 5.525709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148864 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825984 4.967622 4.271597 0.000000 5 H 2.808131 4.495822 4.602746 0.968861 0.000000 6 N 6.856927 5.756405 5.697071 4.234832 4.856519 7 N 6.547448 5.474505 3.694545 4.042511 4.721715 8 N 5.319249 5.521296 3.770849 2.878388 3.680885 9 N 2.616281 7.702802 4.777262 4.227944 4.256879 10 N 9.385332 14.711183 11.616787 11.772603 11.666529 11 C 7.298454 5.591767 4.943123 4.638001 5.260156 12 C 5.576427 5.686842 5.049164 3.067549 3.808031 13 C 4.279901 5.855207 3.023984 2.364317 3.219637 14 C 3.363846 4.937765 2.873888 1.421071 1.963172 15 C 4.591208 3.634418 2.379413 2.479442 2.552963 16 C 5.107429 2.355899 3.649295 2.805489 2.529658 17 C 6.399467 1.352381 4.114705 4.195803 3.862697 18 C 7.140934 2.380112 3.650323 5.091681 4.869562 19 C 6.769492 3.616913 2.380698 4.889631 4.854656 20 C 5.604049 4.095294 1.375432 3.784386 3.907922 21 C 2.833708 5.852029 2.899713 2.407747 2.687320 22 C 1.792596 6.716717 4.213033 2.887256 2.983692 23 C 1.704285 8.485270 6.654410 4.477792 4.391007 24 C 2.575613 8.616110 6.109847 4.933608 4.885116 25 C 4.012639 9.845507 7.107092 6.396306 6.324690 26 C 4.706071 10.927807 8.468518 7.351747 7.246379 27 C 6.087646 12.106651 9.480441 8.693528 8.580939 28 C 6.797842 12.316923 9.330810 9.185078 9.090567 29 C 6.343449 11.373210 8.117214 8.445870 8.380693 30 C 5.031801 10.113375 6.916671 7.059069 7.009713 31 C 8.225191 13.628974 10.574377 10.612501 10.510917 32 H 8.349005 5.899970 5.523082 5.656856 6.221221 33 H 5.002196 6.057917 5.635897 2.759790 3.489336 34 H 4.812938 2.562139 4.546850 2.454067 2.029028 35 H 8.131862 2.608366 4.554294 6.134384 5.850324 36 H 3.779858 6.131308 2.227266 3.386206 3.646606 37 H 2.435193 9.258387 7.722366 5.253429 5.123129 38 H 4.415382 10.963300 8.858706 7.198276 7.078800 39 H 6.772995 12.963117 10.508171 9.478289 9.349409 40 H 7.177404 11.727321 8.241948 9.073486 9.022219 41 H 4.984748 9.442167 5.972719 6.625666 6.609907 42 H 4.949887 6.246048 2.355047 3.315154 4.079625 43 H 3.903541 6.753301 3.906443 2.546232 3.487002 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049652 6.982929 6.054685 0.000000 10 N 15.615059 14.420923 13.568457 7.627503 0.000000 11 C 1.365146 1.323772 2.092176 8.062317 15.585216 12 C 1.322529 2.219099 1.353759 6.822338 14.357879 13 C 3.612551 2.446517 1.448405 4.683071 12.137605 14 C 4.391504 3.432563 2.507465 3.796571 11.413194 15 C 4.559206 3.367417 2.991257 4.689005 12.124553 16 C 4.546149 3.908555 3.599368 5.629109 12.991861 17 C 5.268570 4.541633 4.596706 6.677772 13.789267 18 C 5.978016 4.774434 5.097789 6.925460 13.765933 19 C 5.937967 4.298589 4.646770 6.192807 12.977478 20 C 5.276775 3.572260 3.634030 5.083768 12.169668 21 C 5.816520 4.652985 3.797568 2.387915 9.959985 22 C 6.779126 5.883465 4.869244 1.343458 8.930068 23 C 8.504303 8.024961 6.843118 2.312873 7.792309 24 C 8.910688 8.072544 7.028151 1.347991 6.880269 25 C 10.333877 9.380043 8.391947 2.446205 5.404211 26 C 11.331078 10.548658 9.481558 3.731057 4.842222 27 C 12.651049 11.771151 10.749698 4.874944 3.516282 28 C 13.064498 11.958461 11.053396 5.079756 2.596639 29 C 12.215789 10.946015 10.139289 4.229036 3.519907 30 C 10.845735 9.624118 8.787270 2.841012 4.844685 31 C 14.469987 13.310959 12.437134 6.480906 1.163583 32 H 2.155817 2.101959 3.134710 9.018988 16.508631 33 H 2.151057 3.246012 2.139590 6.601995 14.043807 34 H 4.347456 4.251093 3.709610 5.831396 13.222852 35 H 6.819664 5.675313 6.109570 7.846268 14.432838 36 H 6.330604 4.816322 4.216477 2.561322 9.749126 37 H 9.220409 8.921116 7.688447 3.348636 7.728558 38 H 11.176079 10.608083 9.456410 4.089465 5.640438 39 H 13.446022 12.674632 11.605934 5.838177 3.496500 40 H 12.713834 11.289662 10.588976 4.865361 3.502268 41 H 10.255556 8.880401 8.148300 2.476053 5.662406 42 H 4.216902 2.501976 2.055162 4.794993 12.014381 43 H 3.994308 3.239517 2.082060 4.545984 11.826056 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370968 3.302580 1.558108 0.000000 15 C 4.254051 3.828688 2.578862 1.575779 0.000000 16 C 4.418837 4.027700 3.610648 2.582374 1.401463 17 C 4.933918 5.037202 4.759589 3.858346 2.408793 18 C 5.341628 5.801807 5.148383 4.391793 2.816040 19 C 5.157158 5.619683 4.455704 3.861218 2.411498 20 C 4.620610 4.715939 3.184163 2.596453 1.398656 21 C 5.726936 4.678434 2.506924 1.483474 2.455161 22 C 6.879210 5.545318 3.576384 2.582960 3.655185 23 C 8.876084 7.208437 5.654978 4.770615 5.906913 24 C 9.076184 7.634015 5.697116 4.821062 5.816163 25 C 10.439629 9.060358 7.015966 6.190125 7.090590 26 C 11.549843 10.031802 8.142233 7.333816 8.307723 27 C 12.816504 11.355699 9.378019 8.593673 9.503864 28 C 13.086119 11.800011 9.637577 8.875979 9.655256 29 C 12.122747 10.992069 8.711360 7.961913 8.634749 30 C 10.778958 9.620702 7.368802 6.586357 7.302845 31 C 14.460920 13.209706 11.011626 10.272427 11.010600 32 H 1.081240 3.138974 4.471065 5.330489 5.011767 33 H 3.155530 1.079764 2.867901 3.406308 4.212509 34 H 4.545948 3.785765 3.839034 2.805753 2.179528 35 H 6.139060 6.765143 6.222401 5.474940 3.899488 36 H 6.015262 5.294006 2.916866 2.195719 2.687377 37 H 9.699962 7.925361 6.568014 5.718726 6.870652 38 H 11.521487 9.866595 8.188798 7.384605 8.449270 39 H 13.681854 12.138923 10.259460 9.483172 10.437150 40 H 12.512453 11.531547 9.160140 8.450506 9.000629 41 H 10.077841 9.080643 6.732410 5.970410 6.563140 42 H 3.752238 3.345768 1.087464 2.180834 2.838570 43 H 4.116784 2.785389 1.092828 2.158975 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578375 4.718694 5.025347 4.291221 3.017904 22 C 4.542045 5.719395 6.143401 5.516853 4.321330 23 C 6.512405 7.710789 8.310972 7.843286 6.713813 24 C 6.611928 7.705125 8.076184 7.444854 6.350600 25 C 7.918797 8.923544 9.173266 8.481622 7.461724 26 C 9.048070 10.087931 10.429798 9.805903 8.779428 27 C 10.274849 11.252505 11.502979 10.835881 9.863537 28 C 10.512700 11.390293 11.470387 10.711916 9.817428 29 C 9.563385 10.378059 10.344821 9.517397 8.662220 30 C 8.235533 9.107330 9.143165 8.333482 7.411446 31 C 11.874562 12.704464 12.722707 11.945303 11.101869 32 H 5.081244 5.343060 5.606773 5.495147 5.187863 33 H 4.344332 5.495243 6.406941 6.274907 5.289099 34 H 1.082532 2.131316 3.404201 3.856222 3.402179 35 H 3.407738 2.150278 1.088342 2.176582 3.396974 36 H 3.966820 4.889017 4.886690 3.923043 2.705329 37 H 7.373275 8.577162 9.254784 8.856256 7.742873 38 H 9.094102 10.201008 10.680391 10.143472 9.077592 39 H 11.157548 12.158859 12.469254 11.843767 10.861412 40 H 9.974419 10.692414 10.519188 9.629859 8.862709 41 H 7.566471 8.371261 8.294787 7.413876 6.528241 42 H 4.069329 5.030811 5.122384 4.188505 2.936210 43 H 4.478739 5.719361 6.189897 5.502330 4.193152 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549035 2.239575 1.400887 0.000000 25 C 4.826116 3.621706 2.557838 1.476269 0.000000 26 C 6.052305 4.755189 3.029167 2.516730 1.405228 27 C 7.250988 6.013639 4.416899 3.789418 2.429174 28 C 7.444940 6.358962 5.234855 4.283653 2.807575 29 C 6.491240 5.566517 4.981841 3.770189 2.428846 30 C 5.122778 4.178871 3.803516 2.488645 1.405704 31 C 8.826960 7.775737 6.642639 5.716691 4.240630 32 H 6.660447 7.865246 9.919523 10.075917 11.420016 33 H 4.680625 5.299894 6.649720 7.247968 8.695837 34 H 3.901142 4.643731 6.321603 6.648683 8.021583 35 H 6.056089 7.133782 9.250724 8.982407 10.017980 36 H 1.083879 2.089339 4.480785 3.885764 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943702 38 H 6.238686 4.872799 2.722866 2.752465 2.168749 39 H 8.187654 6.903821 5.070727 4.664785 3.412141 40 H 6.967711 6.204577 5.926640 4.637591 3.412105 41 H 4.488164 3.785047 4.076888 2.677505 2.150975 42 H 2.712822 3.905880 6.132435 5.934978 7.127296 43 H 2.765222 3.473861 5.222142 5.384234 6.697772 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560930 13.811448 14.033402 13.027244 11.697697 33 H 9.554583 10.907177 11.467398 10.768897 9.397702 34 H 9.037740 10.320451 10.698357 9.861102 8.512327 35 H 11.270671 12.297906 12.211745 11.069601 9.922724 36 H 6.274855 7.346703 7.334846 6.233900 4.933034 37 H 2.893757 4.230595 5.283435 5.316148 4.323850 38 H 1.084368 2.131810 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338642 9.488067 9.596268 8.567990 7.280304 43 H 7.717171 8.966710 9.322581 8.502586 7.175797 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888246 4.169710 0.000000 34 H 12.087726 5.279952 3.880085 0.000000 35 H 13.420606 6.260892 7.392812 4.274395 0.000000 36 H 8.653970 6.855801 5.464892 4.526470 5.862971 37 H 6.618834 10.758320 7.262202 7.075695 10.179840 38 H 4.588075 12.561571 9.286274 8.955241 11.550150 39 H 2.678282 14.695420 11.625152 11.135809 13.265644 40 H 2.681387 13.367474 11.395343 10.372386 11.185837 41 H 4.605843 10.951808 8.968534 7.956027 9.060804 42 H 10.920442 4.594640 3.848517 4.533207 6.157554 43 H 10.698611 5.142809 2.789341 4.530246 7.271511 36 37 38 39 40 36 H 0.000000 37 H 5.558593 0.000000 38 H 6.633223 2.222182 0.000000 39 H 8.349037 4.673286 2.454424 0.000000 40 H 6.552878 6.340784 4.963503 4.307965 0.000000 41 H 4.120351 4.806892 4.304907 4.963067 2.480752 42 H 2.699989 7.107923 8.515239 10.422577 8.900284 43 H 3.316404 6.055994 7.685180 9.791457 9.029264 41 42 43 41 H 0.000000 42 H 6.537792 0.000000 43 H 6.659584 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101346 0.0577629 0.0546149 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876028025 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000078 0.000045 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2378 1534. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000168 -0.000000144 -0.000000167 2 9 -0.000000444 0.000000349 0.000000384 3 9 0.000000038 0.000000347 0.000000372 4 8 -0.000000349 0.000000078 -0.000000162 5 1 0.000000045 0.000000117 -0.000000034 6 7 -0.000000429 0.000000367 -0.000000451 7 7 -0.000000508 0.000000156 -0.000000211 8 7 -0.000000355 0.000000418 -0.000000181 9 7 0.000000193 -0.000000070 -0.000000051 10 7 0.000000897 -0.000000563 0.000000353 11 6 -0.000000568 0.000000452 -0.000000385 12 6 -0.000000399 0.000000348 -0.000000425 13 6 -0.000000234 0.000000049 -0.000000386 14 6 0.000000015 0.000000294 -0.000000219 15 6 -0.000000297 -0.000000162 0.000000162 16 6 -0.000000457 0.000000337 -0.000000021 17 6 -0.000000463 0.000000308 0.000000139 18 6 -0.000000504 0.000000219 0.000000406 19 6 -0.000000634 0.000000030 0.000000012 20 6 -0.000000717 0.000000068 -0.000000193 21 6 -0.000000087 0.000000042 -0.000000121 22 6 0.000000026 0.000000009 0.000000079 23 6 0.000000287 -0.000000183 -0.000000049 24 6 0.000000343 -0.000000210 0.000000023 25 6 0.000000400 -0.000000288 0.000000138 26 6 0.000000584 -0.000000376 0.000000013 27 6 0.000000647 -0.000000445 0.000000198 28 6 0.000000668 -0.000000437 0.000000279 29 6 0.000000557 -0.000000283 0.000000234 30 6 0.000000443 -0.000000276 0.000000132 31 6 0.000000782 -0.000000538 0.000000233 32 1 -0.000000673 0.000000454 -0.000000308 33 1 -0.000000292 0.000000247 -0.000000374 34 1 -0.000000351 0.000000252 0.000000095 35 1 -0.000000528 0.000000149 0.000000506 36 1 -0.000000064 0.000000096 0.000000021 37 1 0.000000391 -0.000000207 -0.000000113 38 1 0.000000551 -0.000000292 -0.000000017 39 1 0.000000773 -0.000000432 0.000000058 40 1 0.000000552 -0.000000384 0.000000316 41 1 0.000000348 -0.000000225 0.000000187 42 1 -0.000000194 0.000000154 -0.000000179 43 1 -0.000000163 0.000000177 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000897 RMS 0.000000346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000068 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 56 DE= 3.18D-12 DEPred=-1.99D-11 R=-1.60D-01 Trust test=-1.60D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00380 0.00410 0.00446 0.00877 Eigenvalues --- 0.01249 0.01471 0.01487 0.01621 0.01739 Eigenvalues --- 0.01763 0.01834 0.01959 0.02012 0.02018 Eigenvalues --- 0.02032 0.02069 0.02084 0.02090 0.02127 Eigenvalues --- 0.02131 0.02138 0.02161 0.02172 0.02249 Eigenvalues --- 0.02262 0.02318 0.02394 0.02425 0.02452 Eigenvalues --- 0.02551 0.03849 0.04423 0.04610 0.04946 Eigenvalues --- 0.05506 0.06354 0.06391 0.07111 0.07701 Eigenvalues --- 0.07879 0.08018 0.09538 0.12712 0.13120 Eigenvalues --- 0.15353 0.15495 0.15806 0.15915 0.15994 Eigenvalues --- 0.15999 0.16006 0.16009 0.16038 0.16157 Eigenvalues --- 0.16277 0.17230 0.19093 0.19838 0.22057 Eigenvalues --- 0.22743 0.22832 0.23110 0.23230 0.23752 Eigenvalues --- 0.23969 0.24273 0.24498 0.24581 0.24912 Eigenvalues --- 0.25053 0.25125 0.25424 0.25766 0.25874 Eigenvalues --- 0.26380 0.28081 0.31280 0.32913 0.33694 Eigenvalues --- 0.34424 0.34737 0.35034 0.35161 0.35319 Eigenvalues --- 0.35359 0.35400 0.35476 0.35572 0.35668 Eigenvalues --- 0.35960 0.35979 0.36474 0.36720 0.39092 Eigenvalues --- 0.39360 0.39813 0.40210 0.41611 0.41921 Eigenvalues --- 0.42198 0.42964 0.44133 0.44468 0.45025 Eigenvalues --- 0.45174 0.45889 0.46086 0.46123 0.48544 Eigenvalues --- 0.48896 0.49857 0.50639 0.50790 0.51296 Eigenvalues --- 0.52397 0.53219 0.54002 0.54695 0.55402 Eigenvalues --- 0.58789 0.64835 1.25514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.89604395D-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: 0.48035 0.51965 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 -0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 -0.00000 0.00000 3.22063 R3 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 -0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 0.00000 -0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 -0.00000 -0.00000 0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 -0.00000 0.00000 0.00000 2.55823 R12 2.73709 -0.00000 -0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 -0.00000 -0.00000 -0.00000 2.53877 R14 2.54733 0.00000 0.00000 -0.00000 0.00000 2.54733 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 -0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 -0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 -0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 -0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 -0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 0.00000 -0.00000 0.00000 0.00000 2.80336 R23 2.64838 -0.00000 -0.00000 0.00000 0.00000 2.64838 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 -0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 -0.00000 -0.00000 0.00000 0.00000 2.64679 R28 2.60652 -0.00000 -0.00000 0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 0.00000 -0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 0.00000 0.00000 -0.00000 0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 -0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 -0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 -0.00000 0.00000 -0.00000 2.70808 R44 2.62339 0.00000 -0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 -0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 -0.00000 0.00000 -0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 -0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 -0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 -0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 -0.00000 -0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 -0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 -0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 -0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 0.00000 0.00000 -0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 -0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 -0.00000 -0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 -0.00000 -0.00000 0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93295 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 -0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 -0.00000 0.00000 0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 -0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 -0.00000 0.00000 0.00000 2.06835 A33 2.06609 -0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 0.00000 -0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 0.00000 2.10255 A42 2.11809 -0.00000 -0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03707 -0.00000 -0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 -0.00000 -0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 -0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 -0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 -0.00000 -0.00000 -0.00000 2.09959 A51 2.23377 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 -0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 -0.00000 0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 -0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 -0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 -0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 -0.00000 0.00000 2.09194 A62 2.09972 0.00000 -0.00000 0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 -0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 -0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 -0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 -0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 -0.00000 0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 -0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 0.00000 0.00000 -0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 -0.00000 0.00000 0.00000 3.11885 D19 -0.02073 -0.00000 -0.00000 0.00000 -0.00000 -0.02073 D20 1.79791 -0.00000 -0.00000 -0.00000 -0.00001 1.79790 D21 -0.31733 -0.00000 -0.00000 -0.00000 -0.00001 -0.31734 D22 -2.39208 -0.00000 -0.00000 -0.00000 -0.00001 -2.39209 D23 -1.31319 -0.00000 -0.00000 -0.00000 -0.00001 -1.31320 D24 2.85475 -0.00000 -0.00000 -0.00000 -0.00001 2.85474 D25 0.78000 -0.00000 -0.00000 -0.00000 -0.00001 0.77999 D26 0.01039 -0.00000 -0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 -0.00000 -0.00000 -0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 -0.00000 0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 -0.00000 0.00000 -3.04393 D33 -3.06636 0.00000 0.00000 -0.00000 0.00000 -3.06636 D34 1.11342 0.00000 0.00000 -0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 0.00000 -3.08635 D38 1.13144 -0.00000 0.00000 -0.00000 0.00000 1.13144 D39 -0.04791 -0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18729 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12321 -0.00000 -0.00000 -0.00000 -0.00001 0.12320 D46 -3.01228 -0.00000 -0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91754 -0.00000 -0.00001 -0.00000 -0.00001 -1.91755 D48 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23014 D49 2.25804 -0.00000 -0.00001 -0.00000 -0.00001 2.25803 D50 -0.87746 -0.00000 -0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 -0.00000 0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 -0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 -0.00000 0.00000 0.00000 -0.02052 D54 3.05728 0.00000 -0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 0.00000 -0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 -0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 -0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 -0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 -0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 -0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 0.00000 -0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 -0.00000 -0.00000 0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12473 D73 -3.08065 -0.00000 -0.00000 0.00000 0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 -0.00000 0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 -0.00001 -0.00000 -0.00001 -3.12686 D78 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00490 D79 -3.08530 -0.00000 -0.00005 -0.00000 -0.00005 -3.08534 D80 0.05611 -0.00000 -0.00004 -0.00000 -0.00005 0.05606 D81 0.06662 -0.00000 -0.00005 -0.00000 -0.00005 0.06657 D82 -3.07516 -0.00000 -0.00005 -0.00000 -0.00005 -3.07521 D83 -3.13928 0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D84 0.00746 -0.00000 -0.00000 -0.00000 -0.00000 0.00746 D85 0.00250 0.00000 -0.00000 0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 -0.00001 -0.00000 -0.00001 -3.13395 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 -0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 -0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D93 3.13561 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13889 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 -0.00000 0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.085934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176951 5.324438 7.730519 2 9 0 -0.345254 7.440250 1.384819 3 9 0 2.915206 10.183506 4.809109 4 8 0 2.686212 5.923074 5.016024 5 1 0 1.735576 5.738101 4.988323 6 7 0 5.237213 6.058939 1.638488 7 7 0 4.965536 8.136528 2.516589 8 7 0 4.761334 7.181332 3.468197 9 7 0 1.864878 7.709847 8.758799 10 7 0 -0.067460 9.173210 15.990910 11 6 0 5.246102 7.410402 1.445890 12 6 0 4.925252 5.954677 2.919461 13 6 0 4.394421 7.546035 4.821061 14 6 0 2.881239 7.326785 5.120911 15 6 0 1.987801 8.114018 4.088868 16 6 0 1.181341 7.416931 3.179037 17 6 0 0.431727 8.130413 2.250214 18 6 0 0.407730 9.530773 2.237851 19 6 0 1.238082 10.190912 3.119456 20 6 0 2.023809 9.509812 4.007009 21 6 0 2.526957 7.837113 6.468036 22 6 0 2.183644 7.112162 7.598609 23 6 0 1.746370 5.482863 9.371887 24 6 0 1.628278 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077170 6.425038 12.171946 27 6 0 0.734196 6.899689 13.431088 28 6 0 0.574091 8.280096 13.638615 29 6 0 0.763076 9.173590 12.570390 30 6 0 1.105563 8.688934 11.315392 31 6 0 0.220106 8.773632 14.936600 32 1 0 5.471133 7.870673 0.493738 33 1 0 4.806396 5.042279 3.484523 34 1 0 1.164849 6.335417 3.135101 35 1 0 -0.299291 10.040436 1.586044 36 1 0 2.527817 8.913273 6.597167 37 1 0 1.593139 4.604663 9.982462 38 1 0 1.200875 5.356292 12.036547 39 1 0 0.590992 6.210124 14.255377 40 1 0 0.640049 10.238925 12.730608 41 1 0 1.252188 9.372723 10.488041 42 1 0 4.647679 8.595009 4.955575 43 1 0 4.965730 6.936641 5.525701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148852 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967622 4.271596 0.000000 5 H 2.808126 4.495821 4.602746 0.968861 0.000000 6 N 6.856933 5.756415 5.697070 4.234833 4.856520 7 N 6.547451 5.474504 3.694539 4.042508 4.721711 8 N 5.319256 5.521299 3.770846 2.878388 3.680885 9 N 2.616281 7.702788 4.777262 4.227944 4.256876 10 N 9.385333 14.711159 11.616784 11.772604 11.666527 11 C 7.298459 5.591770 4.943119 4.638000 5.260153 12 C 5.576436 5.686852 5.049163 3.067552 3.808034 13 C 4.279908 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591204 3.634418 2.379413 2.479442 2.552962 16 C 5.107421 2.355898 3.649295 2.805489 2.529656 17 C 6.399457 1.352381 4.114705 4.195803 3.862696 18 C 7.140924 2.380112 3.650323 5.091681 4.869561 19 C 6.769486 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716707 4.213033 2.887256 2.983690 23 C 1.704285 8.485253 6.654410 4.477793 4.391002 24 C 2.575613 8.616093 6.109847 4.933609 4.885112 25 C 4.012640 9.845486 7.107092 6.396307 6.324686 26 C 4.706072 10.927766 8.468520 7.351748 7.246367 27 C 6.087647 12.106611 9.480443 8.693529 8.580929 28 C 6.797843 12.316901 9.330808 9.185079 9.090564 29 C 6.343450 11.373208 8.117208 8.445871 8.380697 30 C 5.031801 10.113376 6.916667 7.059070 7.009718 31 C 8.225192 13.628951 10.574374 10.612502 10.510915 32 H 8.349008 5.899970 5.523077 5.656854 6.221217 33 H 5.002207 6.057930 5.635898 2.759796 3.489343 34 H 4.812930 2.562139 4.546849 2.454067 2.029025 35 H 8.131850 2.608366 4.554295 6.134384 5.850322 36 H 3.779858 6.131305 2.227266 3.386206 3.646607 37 H 2.435192 9.258369 7.722366 5.253429 5.123124 38 H 4.415384 10.963243 8.858713 7.198278 7.078781 39 H 6.772996 12.963064 10.508174 9.478290 9.349394 40 H 7.177405 11.727333 8.241939 9.073487 9.022227 41 H 4.984748 9.442188 5.972710 6.625667 6.609920 42 H 4.949893 6.246051 2.355046 3.315154 4.079625 43 H 3.903551 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982931 6.054689 0.000000 10 N 15.615065 14.420925 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585219 12 C 1.322529 2.219099 1.353759 6.822344 14.357886 13 C 3.612551 2.446517 1.448404 4.683076 12.137611 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559210 3.367414 2.991258 4.688999 12.124544 16 C 4.546156 3.908553 3.599371 5.629100 12.991847 17 C 5.268578 4.541631 4.596709 6.677760 13.789247 18 C 5.978024 4.774432 5.097792 6.925447 13.765910 19 C 5.937972 4.298587 4.646772 6.192798 12.977461 20 C 5.276777 3.572256 3.634030 5.083762 12.169658 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779130 5.883466 4.869248 1.343458 8.930067 23 C 8.504311 8.024966 6.843125 2.312873 7.792311 24 C 8.910694 8.072548 7.028158 1.347992 6.880270 25 C 10.333884 9.380047 8.391954 2.446205 5.404211 26 C 11.331095 10.548673 9.481577 3.731058 4.842222 27 C 12.651065 11.771164 10.749715 4.874945 3.516282 28 C 13.064505 11.958464 11.053402 5.079756 2.596639 29 C 12.215785 10.946007 10.139283 4.229035 3.519908 30 C 10.845731 9.624109 8.787264 2.841011 4.844685 31 C 14.469993 13.310961 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602002 14.043817 34 H 4.347464 4.251091 3.709613 5.831387 13.222839 35 H 6.819673 5.675313 6.109574 7.846253 14.432809 36 H 6.330603 4.816318 4.216476 2.561323 9.749125 37 H 9.220417 8.921120 7.688455 3.348636 7.728561 38 H 11.176106 10.608109 9.456440 4.089469 5.640437 39 H 13.446044 12.674652 11.605957 5.838178 3.496500 40 H 12.713824 11.289646 10.588962 4.865358 3.502268 41 H 10.255543 8.880381 8.148282 2.476049 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014386 43 H 3.994307 3.239519 2.082060 4.545993 11.826066 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302583 1.558108 0.000000 15 C 4.254050 3.828693 2.578863 1.575779 0.000000 16 C 4.418837 4.027708 3.610650 2.582374 1.401463 17 C 4.933919 5.037210 4.759590 3.858346 2.408793 18 C 5.341630 5.801815 5.148384 4.391793 2.816040 19 C 5.157158 5.619689 4.455705 3.861219 2.411499 20 C 4.620608 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678437 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576388 2.582961 3.655181 23 C 8.876089 7.208446 5.654986 4.770616 5.906907 24 C 9.076189 7.634023 5.697124 4.821063 5.816156 25 C 10.439634 9.060367 7.015974 6.190125 7.090583 26 C 11.549858 10.031822 8.142254 7.333819 8.307710 27 C 12.816517 11.355717 9.378037 8.593675 9.503852 28 C 13.086123 11.800019 9.637584 8.875979 9.655248 29 C 12.122741 10.992067 8.711354 7.961911 8.634746 30 C 10.778951 9.620699 7.368795 6.586355 7.302843 31 C 14.460923 13.209714 11.011632 10.272426 11.010591 32 H 1.081240 3.138974 4.471065 5.330487 5.011764 33 H 3.155530 1.079764 2.867900 3.406312 4.212516 34 H 4.545949 3.785775 3.839036 2.805753 2.179528 35 H 6.139064 6.765151 6.222403 5.474939 3.899488 36 H 6.015260 5.294006 2.916865 2.195718 2.687375 37 H 9.699968 7.925370 6.568022 5.718726 6.870646 38 H 11.521512 9.866625 8.188830 7.384611 8.449254 39 H 13.681874 12.138947 10.259485 9.483176 10.437135 40 H 12.512439 11.531537 9.160125 8.450502 9.000630 41 H 10.077824 9.080629 6.732390 5.970406 6.563145 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542038 5.719386 6.143393 5.516846 4.321326 23 C 6.512393 7.710774 8.310957 7.843276 6.713807 24 C 6.611916 7.705110 8.076168 7.444842 6.350594 25 C 7.918784 8.923527 9.173248 8.481609 7.461717 26 C 9.048045 10.087898 10.429765 9.805880 8.779417 27 C 10.274825 11.252472 11.502945 10.835858 9.863525 28 C 10.512686 11.390275 11.470366 10.711900 9.817419 29 C 9.563383 10.378056 10.344816 9.517390 8.662216 30 C 8.235533 9.107330 9.143163 8.333479 7.411443 31 C 11.874548 12.704445 12.722685 11.945286 11.101859 32 H 5.081242 5.343059 5.606773 5.495145 5.187859 33 H 4.344343 5.495255 6.406951 6.274915 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889014 4.886687 3.923041 2.705328 37 H 7.373264 8.577148 9.254769 8.856246 7.742868 38 H 9.094069 10.200963 10.680347 10.143443 9.077578 39 H 11.157517 12.158817 12.469211 11.843738 10.861397 40 H 9.974425 10.692422 10.519193 9.629860 8.862707 41 H 7.566483 8.371277 8.294801 7.413884 6.528244 42 H 4.069331 5.030814 5.122387 4.188507 2.936211 43 H 4.478740 5.719362 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491237 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919527 10.075920 11.420020 33 H 4.680629 5.299901 6.649732 7.247978 8.695848 34 H 3.901139 4.643724 6.321590 6.648671 8.021570 35 H 6.056084 7.133771 9.250705 8.982388 10.017957 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238692 4.872803 2.722865 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967706 6.204575 5.926642 4.637591 3.412105 41 H 4.488159 3.785044 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132443 5.934986 7.127303 43 H 2.765223 3.473868 5.222155 5.384246 6.697784 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560944 13.811459 14.033404 13.027237 11.697690 33 H 9.554605 10.907197 11.467408 10.768897 9.397701 34 H 9.037714 10.320427 10.698344 9.861101 8.512327 35 H 11.270629 12.297864 12.211718 11.069593 9.922721 36 H 6.274859 7.346706 7.334845 6.233896 4.933030 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338664 9.488087 9.596274 8.567981 7.280294 43 H 7.717202 8.966738 9.322593 8.502581 7.175789 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888255 4.169710 0.000000 34 H 12.087713 5.279952 3.880099 0.000000 35 H 13.420578 6.260894 7.392823 4.274395 0.000000 36 H 8.653969 6.855798 5.464894 4.526468 5.862967 37 H 6.618837 10.758324 7.262213 7.075683 10.179821 38 H 4.588075 12.561594 9.286307 8.955206 11.550096 39 H 2.678282 14.695438 11.625179 11.135777 13.265590 40 H 2.681387 13.367460 11.395335 10.372393 11.185842 41 H 4.605843 10.951791 8.968523 7.956040 9.060820 42 H 10.920448 4.594641 3.848515 4.533209 6.157557 43 H 10.698622 5.142810 2.789337 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633230 2.222179 0.000000 39 H 8.349041 4.673286 2.454423 0.000000 40 H 6.552872 6.340788 4.963503 4.307965 0.000000 41 H 4.120343 4.806896 4.304907 4.963067 2.480752 42 H 2.699988 7.107930 8.515275 10.422605 8.900264 43 H 3.316404 6.056006 7.685229 9.791496 9.029246 41 42 43 41 H 0.000000 42 H 6.537766 0.000000 43 H 6.659557 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577630 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877137934 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000040 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1918 1874. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2722 241. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000155 -0.000000043 -0.000000182 2 9 -0.000000581 0.000000241 0.000000229 3 9 -0.000000393 0.000000055 -0.000000018 4 8 -0.000000166 0.000000110 -0.000000151 5 1 -0.000000128 0.000000115 -0.000000061 6 7 -0.000000507 0.000000353 -0.000000373 7 7 -0.000000456 0.000000358 -0.000000287 8 7 -0.000000330 0.000000233 -0.000000314 9 7 0.000000195 -0.000000137 0.000000005 10 7 0.000000887 -0.000000572 0.000000340 11 6 -0.000000565 0.000000431 -0.000000301 12 6 -0.000000379 0.000000272 -0.000000373 13 6 -0.000000199 0.000000197 -0.000000209 14 6 -0.000000212 0.000000061 -0.000000051 15 6 -0.000000325 0.000000293 0.000000001 16 6 -0.000000368 0.000000178 0.000000108 17 6 -0.000000504 0.000000170 0.000000215 18 6 -0.000000535 0.000000238 0.000000275 19 6 -0.000000385 0.000000168 0.000000332 20 6 -0.000000245 0.000000211 0.000000197 21 6 -0.000000060 0.000000052 0.000000021 22 6 0.000000098 0.000000002 -0.000000069 23 6 0.000000303 -0.000000147 -0.000000059 24 6 0.000000309 -0.000000141 0.000000036 25 6 0.000000439 -0.000000248 0.000000069 26 6 0.000000572 -0.000000312 0.000000058 27 6 0.000000689 -0.000000381 0.000000120 28 6 0.000000676 -0.000000410 0.000000191 29 6 0.000000532 -0.000000388 0.000000252 30 6 0.000000410 -0.000000280 0.000000201 31 6 0.000000813 -0.000000538 0.000000199 32 1 -0.000000664 0.000000454 -0.000000328 33 1 -0.000000286 0.000000278 -0.000000428 34 1 -0.000000355 0.000000181 0.000000027 35 1 -0.000000629 0.000000257 0.000000369 36 1 -0.000000066 0.000000002 0.000000035 37 1 0.000000388 -0.000000222 -0.000000093 38 1 0.000000590 -0.000000335 -0.000000030 39 1 0.000000797 -0.000000460 0.000000080 40 1 0.000000527 -0.000000392 0.000000305 41 1 0.000000317 -0.000000232 0.000000197 42 1 -0.000000232 0.000000174 -0.000000201 43 1 -0.000000127 0.000000154 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000887 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000021 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 57 DE= 1.77D-11 DEPred=-2.09D-11 R=-8.50D-01 Trust test=-8.50D-01 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00091 0.00350 0.00420 0.00463 0.00861 Eigenvalues --- 0.01245 0.01468 0.01486 0.01622 0.01739 Eigenvalues --- 0.01761 0.01827 0.01957 0.02004 0.02016 Eigenvalues --- 0.02020 0.02057 0.02084 0.02089 0.02127 Eigenvalues --- 0.02138 0.02141 0.02161 0.02171 0.02247 Eigenvalues --- 0.02297 0.02309 0.02395 0.02422 0.02451 Eigenvalues --- 0.02548 0.03855 0.04422 0.04609 0.04944 Eigenvalues --- 0.05508 0.06283 0.06337 0.07081 0.07679 Eigenvalues --- 0.07850 0.08018 0.09504 0.12715 0.13205 Eigenvalues --- 0.15330 0.15567 0.15764 0.15915 0.15995 Eigenvalues --- 0.15996 0.16006 0.16008 0.16027 0.16163 Eigenvalues --- 0.16280 0.17322 0.19115 0.19777 0.22046 Eigenvalues --- 0.22625 0.22796 0.23075 0.23350 0.23750 Eigenvalues --- 0.23959 0.24271 0.24450 0.24581 0.24918 Eigenvalues --- 0.25054 0.25146 0.25438 0.25778 0.25925 Eigenvalues --- 0.26336 0.28095 0.31172 0.32825 0.33673 Eigenvalues --- 0.34427 0.34721 0.35050 0.35123 0.35310 Eigenvalues --- 0.35380 0.35401 0.35471 0.35572 0.35662 Eigenvalues --- 0.35953 0.35978 0.36447 0.36711 0.39110 Eigenvalues --- 0.39284 0.39809 0.40465 0.41677 0.41930 Eigenvalues --- 0.42409 0.43238 0.44159 0.44259 0.44989 Eigenvalues --- 0.45190 0.45907 0.46101 0.46123 0.48471 Eigenvalues --- 0.48931 0.49660 0.50621 0.50907 0.51103 Eigenvalues --- 0.52386 0.53140 0.54191 0.54696 0.55762 Eigenvalues --- 0.58734 0.64758 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.25720347D-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: 0.79532 0.20468 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 -0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 -0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 -0.00000 0.00000 2.55563 R4 2.59919 -0.00000 -0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 -0.00000 -0.00000 0.00000 -0.00000 2.68544 R7 2.57975 0.00000 -0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 0.00000 2.53877 R14 2.54733 0.00000 -0.00000 0.00000 0.00000 2.54734 R15 2.19885 0.00000 -0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 -0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 0.00000 0.00000 -0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 -0.00000 -0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 0.00000 -0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 -0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 0.00000 0.00000 -0.00000 0.00000 2.04569 R27 2.64679 0.00000 -0.00000 0.00000 -0.00000 2.64679 R28 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 0.00000 0.00000 -0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 -0.00000 -0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 -0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 -0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 -0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 -0.00000 -0.00000 0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 -0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 -0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 -0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 -0.00000 0.00000 2.04717 A1 1.54990 -0.00000 0.00000 -0.00000 0.00000 1.54990 A2 1.90218 -0.00000 -0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 -0.00000 -0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 -0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 -0.00000 0.00000 -0.00000 1.96579 A9 2.01256 0.00000 0.00000 -0.00000 0.00000 2.01256 A10 2.14959 -0.00000 -0.00000 0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 0.00000 2.12101 A12 1.92808 -0.00000 -0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 0.00000 -0.00000 0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 -0.00000 0.00000 2.14148 A15 1.97179 -0.00000 -0.00000 0.00000 0.00000 1.97179 A16 1.87488 0.00000 -0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 -0.00000 0.00000 0.00000 1.90648 A18 1.91570 0.00000 -0.00000 0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 -0.00000 0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 -0.00000 0.00000 1.83183 A22 1.94693 0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 -0.00000 -0.00000 0.00000 -0.00000 1.95417 A24 1.93296 -0.00000 -0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 -0.00000 0.00000 -0.00000 1.93722 A26 1.86239 0.00000 0.00000 -0.00000 0.00000 1.86239 A27 2.09782 -0.00000 -0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 -0.00000 -0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 -0.00000 0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 -0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 -0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 -0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 -0.00000 -0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 -0.00000 0.00000 0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 -0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 -0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 -0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 0.00000 -0.00000 0.00000 0.00000 2.00675 A46 1.95977 0.00000 0.00000 -0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 -0.00000 0.00000 0.00000 2.12990 A49 1.94979 -0.00000 -0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 0.00000 0.00000 -0.00000 0.00000 2.09959 A51 2.23378 0.00000 -0.00000 0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 -0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 -0.00000 -0.00000 0.00000 -0.00000 2.12399 A56 2.08407 0.00000 0.00000 -0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 0.00000 2.07513 A58 2.10820 -0.00000 -0.00000 0.00000 -0.00000 2.10820 A59 2.10548 0.00000 -0.00000 0.00000 -0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 0.00000 2.06949 A61 2.09194 -0.00000 -0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 0.00000 0.00000 -0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 -0.00000 -0.00000 0.00000 -0.00000 2.09753 A67 2.09250 0.00000 -0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 -0.00000 -0.00000 0.00000 -0.00000 2.09968 A70 2.10765 0.00000 -0.00000 0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 -0.00000 -0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 -0.00000 -0.00000 -0.00000 -0.00536 D2 3.09034 -0.00000 -0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 -0.00000 -0.00000 -0.00000 3.13372 D5 -2.91543 0.00000 -0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 -0.00000 -0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 -0.00000 0.00000 0.00000 0.00270 D9 3.13726 -0.00000 -0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 -0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 -0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 -0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 -0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 -0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79790 0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08720 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 -0.00000 -0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 -0.00000 0.00000 0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 -0.00000 -0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 0.00000 -0.00000 0.00000 0.00000 -3.06636 D34 1.11342 -0.00000 -0.00000 0.00000 0.00000 1.11342 D35 -0.95197 -0.00000 -0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 0.00000 -0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 -0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 -0.00000 0.00000 0.00000 1.13145 D39 -0.04791 0.00000 -0.00000 0.00000 -0.00000 -0.04791 D40 -3.13345 0.00000 -0.00000 0.00000 0.00000 -3.13345 D41 1.98557 0.00000 -0.00000 0.00000 -0.00000 1.98557 D42 -1.09997 0.00000 -0.00000 0.00000 -0.00000 -1.09997 D43 -2.18728 -0.00000 -0.00000 0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 -0.00000 0.00000 -0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25803 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 -0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 -0.00000 0.00000 0.00000 -0.02052 D54 3.05728 -0.00000 -0.00000 0.00000 0.00000 3.05728 D55 0.05675 -0.00000 -0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 -0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 -0.00000 -0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 -0.00000 -0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 0.00000 0.00000 -0.00000 0.00000 -0.05512 D61 0.06692 0.00000 0.00000 -0.00000 0.00000 0.06692 D62 -3.13525 0.00000 0.00000 -0.00000 0.00000 -3.13525 D63 -3.11830 -0.00000 -0.00000 0.00000 -0.00000 -3.11830 D64 0.08764 -0.00000 -0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 -0.00000 -0.00000 0.00000 -0.00000 0.08462 D66 -2.99263 -0.00000 -0.00000 0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 -0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 -0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 -0.00000 0.00000 -0.00000 0.06696 D72 -3.12473 0.00000 -0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 -0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 -0.00000 0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 -0.00000 -0.00000 -0.00000 -0.00000 3.13885 D77 -3.12686 0.00000 0.00000 0.00000 0.00000 -3.12686 D78 0.00490 0.00000 0.00000 -0.00000 0.00000 0.00490 D79 -3.08534 0.00000 0.00001 -0.00000 0.00001 -3.08533 D80 0.05606 0.00000 0.00001 -0.00000 0.00001 0.05607 D81 0.06657 0.00000 0.00001 0.00000 0.00001 0.06658 D82 -3.07521 0.00000 0.00001 -0.00000 0.00001 -3.07520 D83 -3.13928 -0.00000 0.00000 -0.00000 0.00000 -3.13928 D84 0.00746 0.00000 0.00000 -0.00000 0.00000 0.00746 D85 0.00249 -0.00000 0.00000 -0.00000 0.00000 0.00249 D86 -3.13395 0.00000 0.00000 -0.00000 0.00000 -3.13395 D87 3.13950 -0.00000 -0.00000 0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 -0.00000 0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 -0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D93 3.13562 0.00000 -0.00000 0.00000 -0.00000 3.13561 D94 -0.00416 -0.00000 -0.00000 0.00000 -0.00000 -0.00416 D95 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 -0.00000 0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 -0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D104 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.388780D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176948 5.324439 7.730519 2 9 0 -0.345252 7.440254 1.384815 3 9 0 2.915207 10.183506 4.809109 4 8 0 2.686208 5.923074 5.016024 5 1 0 1.735571 5.738102 4.988322 6 7 0 5.237211 6.058938 1.638489 7 7 0 4.965538 8.136526 2.516591 8 7 0 4.761333 7.181330 3.468198 9 7 0 1.864877 7.709847 8.758799 10 7 0 -0.067458 9.173209 15.990911 11 6 0 5.246104 7.410401 1.445892 12 6 0 4.925248 5.954675 2.919461 13 6 0 4.394419 7.546033 4.821063 14 6 0 2.881237 7.326785 5.120911 15 6 0 1.987801 8.114019 4.088867 16 6 0 1.181341 7.416934 3.179035 17 6 0 0.431729 8.130417 2.250210 18 6 0 0.407735 9.530776 2.237847 19 6 0 1.238087 10.190914 3.119454 20 6 0 2.023812 9.509813 4.007008 21 6 0 2.526955 7.837113 6.468036 22 6 0 2.183641 7.112162 7.598609 23 6 0 1.746368 5.482863 9.371887 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077182 6.425038 12.171949 27 6 0 0.734208 6.899689 13.431092 28 6 0 0.574092 8.280096 13.638616 29 6 0 0.763066 9.173589 12.570388 30 6 0 1.105552 8.688934 11.315390 31 6 0 0.220107 8.773631 14.936601 32 1 0 5.471137 7.870672 0.493741 33 1 0 4.806389 5.042277 3.484522 34 1 0 1.164848 6.335419 3.135099 35 1 0 -0.299284 10.040441 1.586039 36 1 0 2.527815 8.913273 6.597166 37 1 0 1.593137 4.604663 9.982462 38 1 0 1.200896 5.356293 12.036552 39 1 0 0.591014 6.210125 14.255382 40 1 0 0.640031 10.238923 12.730605 41 1 0 1.252169 9.372721 10.488037 42 1 0 4.647679 8.595006 4.955577 43 1 0 4.965727 6.936638 5.525703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148855 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967622 4.271596 0.000000 5 H 2.808126 4.495822 4.602746 0.968861 0.000000 6 N 6.856932 5.756412 5.697069 4.234834 4.856521 7 N 6.547450 5.474505 3.694539 4.042509 4.721713 8 N 5.319254 5.521298 3.770846 2.878388 3.680885 9 N 2.616281 7.702791 4.777262 4.227944 4.256876 10 N 9.385333 14.711164 11.616785 11.772604 11.666527 11 C 7.298458 5.591769 4.943118 4.638001 5.260155 12 C 5.576434 5.686849 5.049163 3.067551 3.808034 13 C 4.279906 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107423 2.355898 3.649295 2.805489 2.529657 17 C 6.399459 1.352381 4.114705 4.195803 3.862697 18 C 7.140926 2.380112 3.650323 5.091681 4.869562 19 C 6.769488 3.616913 2.380698 4.889631 4.854656 20 C 5.604047 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852026 2.899713 2.407747 2.687320 22 C 1.792596 6.716709 4.213033 2.887256 2.983690 23 C 1.704285 8.485256 6.654410 4.477793 4.391003 24 C 2.575613 8.616096 6.109847 4.933608 4.885113 25 C 4.012640 9.845491 7.107092 6.396307 6.324686 26 C 4.706072 10.927774 8.468520 7.351748 7.246369 27 C 6.087647 12.106619 9.480443 8.693529 8.580931 28 C 6.797843 12.316906 9.330808 9.185079 9.090564 29 C 6.343450 11.373208 8.117210 8.445871 8.380696 30 C 5.031801 10.113376 6.916668 7.059070 7.009716 31 C 8.225192 13.628956 10.574375 10.612501 10.510915 32 H 8.349008 5.899970 5.523077 5.656855 6.221219 33 H 5.002206 6.057926 5.635897 2.759795 3.489342 34 H 4.812931 2.562139 4.546849 2.454067 2.029026 35 H 8.131853 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258373 7.722366 5.253429 5.123125 38 H 4.415383 10.963255 8.858712 7.198278 7.078785 39 H 6.772996 12.963075 10.508173 9.478290 9.349397 40 H 7.177405 11.727331 8.241941 9.073487 9.022225 41 H 4.984748 9.442184 5.972712 6.625667 6.609917 42 H 4.949891 6.246051 2.355047 3.315154 4.079625 43 H 3.903548 6.753301 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049655 6.982930 6.054688 0.000000 10 N 15.615064 14.420924 13.568461 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822343 14.357885 13 C 3.612551 2.446517 1.448404 4.683075 12.137610 14 C 4.391505 3.432561 2.507464 3.796571 11.413193 15 C 4.559208 3.367414 2.991257 4.689001 12.124546 16 C 4.546154 3.908553 3.599370 5.629101 12.991850 17 C 5.268575 4.541632 4.596708 6.677763 13.789252 18 C 5.978020 4.774432 5.097791 6.925450 13.765916 19 C 5.937969 4.298586 4.646771 6.192800 12.977465 20 C 5.276775 3.572256 3.634029 5.083764 12.169661 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779129 5.883466 4.869247 1.343458 8.930067 23 C 8.504310 8.024965 6.843124 2.312873 7.792311 24 C 8.910693 8.072547 7.028156 1.347992 6.880270 25 C 10.333883 9.380046 8.391952 2.446206 5.404211 26 C 11.331092 10.548670 9.481573 3.731058 4.842222 27 C 12.651062 11.771161 10.749712 4.874945 3.516282 28 C 13.064504 11.958463 11.053401 5.079756 2.596639 29 C 12.215786 10.946008 10.139285 4.229035 3.519908 30 C 10.845732 9.624111 8.787265 2.841011 4.844685 31 C 14.469992 13.310960 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602001 14.043815 34 H 4.347462 4.251092 3.709613 5.831388 13.222841 35 H 6.819670 5.675312 6.109572 7.846256 14.432816 36 H 6.330603 4.816319 4.216476 2.561323 9.749125 37 H 9.220416 8.921119 7.688453 3.348636 7.728561 38 H 11.176102 10.608104 9.456434 4.089468 5.640437 39 H 13.446040 12.674648 11.605953 5.838178 3.496500 40 H 12.713826 11.289649 10.588965 4.865359 3.502268 41 H 10.255546 8.880385 8.148286 2.476050 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014385 43 H 3.994307 3.239519 2.082060 4.545991 11.826064 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828691 2.578863 1.575779 0.000000 16 C 4.418837 4.027706 3.610650 2.582374 1.401463 17 C 4.933919 5.037207 4.759590 3.858346 2.408793 18 C 5.341629 5.801811 5.148384 4.391793 2.816040 19 C 5.157156 5.619686 4.455704 3.861218 2.411498 20 C 4.620607 4.715940 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576387 2.582961 3.655182 23 C 8.876089 7.208445 5.654984 4.770615 5.906909 24 C 9.076188 7.634022 5.697122 4.821062 5.816158 25 C 10.439633 9.060366 7.015972 6.190125 7.090584 26 C 11.549855 10.031819 8.142250 7.333819 8.307713 27 C 12.816515 11.355714 9.378033 8.593675 9.503854 28 C 13.086122 11.800017 9.637582 8.875979 9.655250 29 C 12.122742 10.992068 8.711355 7.961912 8.634747 30 C 10.778952 9.620700 7.368797 6.586355 7.302844 31 C 14.460922 13.209713 11.011630 10.272426 11.010593 32 H 1.081240 3.138974 4.471065 5.330488 5.011764 33 H 3.155530 1.079764 2.867901 3.406311 4.212514 34 H 4.545950 3.785773 3.839035 2.805753 2.179528 35 H 6.139062 6.765148 6.222403 5.474939 3.899488 36 H 6.015260 5.294006 2.916865 2.195719 2.687375 37 H 9.699967 7.925369 6.568020 5.718726 6.870648 38 H 11.521507 9.866620 8.188824 7.384610 8.449258 39 H 13.681870 12.138943 10.259480 9.483175 10.437138 40 H 12.512442 11.531540 9.160129 8.450503 9.000630 41 H 10.077827 9.080633 6.732394 5.970407 6.563144 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542039 5.719388 6.143394 5.516848 4.321327 23 C 6.512396 7.710778 8.310960 7.843278 6.713808 24 C 6.611919 7.705114 8.076172 7.444845 6.350596 25 C 7.918787 8.923531 9.173252 8.481612 7.461718 26 C 9.048050 10.087905 10.429772 9.805885 8.779419 27 C 10.274830 11.252479 11.502953 10.835863 9.863528 28 C 10.512689 11.390279 11.470371 10.711904 9.817421 29 C 9.563383 10.378057 10.344817 9.517392 8.662217 30 C 8.235533 9.107330 9.143163 8.333480 7.411444 31 C 11.874551 12.704449 12.722690 11.945290 11.101861 32 H 5.081243 5.343059 5.606772 5.495143 5.187859 33 H 4.344340 5.495250 6.406947 6.274912 5.289102 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373266 8.577151 9.254773 8.856249 7.742869 38 H 9.094076 10.200973 10.680357 10.143450 9.077581 39 H 11.157524 12.158826 12.469221 11.843745 10.861400 40 H 9.974424 10.692421 10.519192 9.629860 8.862708 41 H 7.566481 8.371274 8.294798 7.413883 6.528243 42 H 4.069331 5.030813 5.122387 4.188507 2.936211 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052307 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178870 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642640 5.716692 4.240630 32 H 6.660446 7.865247 9.919527 10.075919 11.420019 33 H 4.680629 5.299900 6.649730 7.247977 8.695846 34 H 3.901139 4.643725 6.321593 6.648673 8.021572 35 H 6.056085 7.133773 9.250710 8.982392 10.017962 36 H 1.083879 2.089340 4.480786 3.885765 4.940462 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238691 4.872802 2.722866 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926641 4.637591 3.412105 41 H 4.488160 3.785045 4.076889 2.677504 2.150975 42 H 2.712822 3.905883 6.132441 5.934984 7.127301 43 H 2.765223 3.473867 5.222152 5.384244 6.697782 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560941 13.811457 14.033403 13.027238 11.697691 33 H 9.554601 10.907194 11.467407 10.768898 9.397702 34 H 9.037719 10.320432 10.698346 9.861101 8.512327 35 H 11.270638 12.297873 12.211724 11.069595 9.922722 36 H 6.274859 7.346705 7.334845 6.233897 4.933031 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338659 9.488082 9.596273 8.567983 7.280296 43 H 7.717196 8.966733 9.322591 8.502582 7.175791 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888254 4.169710 0.000000 34 H 12.087715 5.279953 3.880095 0.000000 35 H 13.420584 6.260892 7.392819 4.274395 0.000000 36 H 8.653969 6.855798 5.464894 4.526468 5.862968 37 H 6.618837 10.758324 7.262212 7.075685 10.179825 38 H 4.588075 12.561589 9.286301 8.955213 11.550108 39 H 2.678282 14.695434 11.625175 11.135783 13.265602 40 H 2.681387 13.367462 11.395338 10.372391 11.185841 41 H 4.605842 10.951794 8.968525 7.956037 9.060818 42 H 10.920446 4.594641 3.848516 4.533209 6.157557 43 H 10.698620 5.142810 2.789338 4.530246 7.271511 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633229 2.222180 0.000000 39 H 8.349040 4.673286 2.454424 0.000000 40 H 6.552873 6.340788 4.963503 4.307965 0.000000 41 H 4.120344 4.806895 4.304907 4.963067 2.480752 42 H 2.699988 7.107928 8.515267 10.422599 8.900268 43 H 3.316404 6.056003 7.685219 9.791488 9.029250 41 42 43 41 H 0.000000 42 H 6.537771 0.000000 43 H 6.659563 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877178949 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000008 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2324 2146. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2541 1390. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 -0.000000052 -0.000000156 2 9 -0.000000544 0.000000272 0.000000274 3 9 -0.000000226 0.000000181 0.000000114 4 8 -0.000000147 0.000000146 -0.000000147 5 1 -0.000000161 0.000000084 -0.000000063 6 7 -0.000000500 0.000000377 -0.000000448 7 7 -0.000000472 0.000000270 -0.000000218 8 7 -0.000000350 0.000000295 -0.000000293 9 7 0.000000197 -0.000000069 -0.000000009 10 7 0.000000892 -0.000000578 0.000000321 11 6 -0.000000553 0.000000400 -0.000000335 12 6 -0.000000362 0.000000347 -0.000000346 13 6 -0.000000225 0.000000160 -0.000000259 14 6 -0.000000144 0.000000168 -0.000000097 15 6 -0.000000322 0.000000086 0.000000045 16 6 -0.000000382 0.000000214 0.000000082 17 6 -0.000000472 0.000000276 0.000000218 18 6 -0.000000504 0.000000234 0.000000330 19 6 -0.000000520 0.000000100 0.000000169 20 6 -0.000000418 0.000000160 0.000000080 21 6 -0.000000050 0.000000025 -0.000000053 22 6 0.000000075 -0.000000041 -0.000000007 23 6 0.000000310 -0.000000202 -0.000000080 24 6 0.000000305 -0.000000165 0.000000026 25 6 0.000000435 -0.000000255 0.000000088 26 6 0.000000559 -0.000000349 0.000000087 27 6 0.000000675 -0.000000357 0.000000125 28 6 0.000000667 -0.000000427 0.000000229 29 6 0.000000535 -0.000000384 0.000000285 30 6 0.000000427 -0.000000245 0.000000174 31 6 0.000000813 -0.000000535 0.000000202 32 1 -0.000000668 0.000000450 -0.000000326 33 1 -0.000000285 0.000000252 -0.000000413 34 1 -0.000000355 0.000000203 0.000000034 35 1 -0.000000591 0.000000223 0.000000420 36 1 -0.000000066 0.000000029 0.000000041 37 1 0.000000389 -0.000000217 -0.000000093 38 1 0.000000580 -0.000000334 -0.000000039 39 1 0.000000787 -0.000000462 0.000000068 40 1 0.000000539 -0.000000376 0.000000302 41 1 0.000000331 -0.000000226 0.000000185 42 1 -0.000000225 0.000000168 -0.000000196 43 1 -0.000000126 0.000000154 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000892 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000020 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 58 DE= -1.18D-11 DEPred=-1.39D-12 R= 8.51D+00 Trust test= 8.51D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00364 0.00417 0.00449 0.00871 Eigenvalues --- 0.01242 0.01470 0.01487 0.01623 0.01739 Eigenvalues --- 0.01762 0.01829 0.01958 0.02011 0.02018 Eigenvalues --- 0.02030 0.02066 0.02084 0.02090 0.02127 Eigenvalues --- 0.02136 0.02139 0.02161 0.02172 0.02249 Eigenvalues --- 0.02279 0.02315 0.02395 0.02424 0.02451 Eigenvalues --- 0.02545 0.03852 0.04426 0.04610 0.04945 Eigenvalues --- 0.05511 0.06341 0.06364 0.07100 0.07694 Eigenvalues --- 0.07862 0.08018 0.09529 0.12710 0.13133 Eigenvalues --- 0.15396 0.15523 0.15797 0.15914 0.15995 Eigenvalues --- 0.15998 0.16006 0.16009 0.16034 0.16161 Eigenvalues --- 0.16281 0.17283 0.19122 0.19819 0.22055 Eigenvalues --- 0.22716 0.22823 0.23096 0.23286 0.23747 Eigenvalues --- 0.23965 0.24275 0.24492 0.24582 0.24913 Eigenvalues --- 0.25052 0.25135 0.25440 0.25775 0.25919 Eigenvalues --- 0.26388 0.28097 0.31247 0.32923 0.33684 Eigenvalues --- 0.34428 0.34734 0.35047 0.35162 0.35315 Eigenvalues --- 0.35378 0.35401 0.35478 0.35571 0.35685 Eigenvalues --- 0.35957 0.35978 0.36485 0.36723 0.39119 Eigenvalues --- 0.39330 0.39804 0.40412 0.41726 0.41928 Eigenvalues --- 0.42281 0.43026 0.44162 0.44388 0.45003 Eigenvalues --- 0.45169 0.45893 0.46089 0.46125 0.48509 Eigenvalues --- 0.48987 0.49780 0.50638 0.50863 0.51163 Eigenvalues --- 0.52393 0.53235 0.54047 0.54709 0.55527 Eigenvalues --- 0.58782 0.64815 1.25567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.22771116D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.34472496D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65640 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 -0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 -0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 -0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79791 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 -0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06636 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91755 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 -0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08533 -0.00000 0.00000 -0.00004 -0.00004 -3.08538 D80 0.05607 -0.00000 0.00000 -0.00004 -0.00004 0.05603 D81 0.06658 -0.00000 0.00000 -0.00004 -0.00004 0.06654 D82 -3.07520 -0.00000 0.00000 -0.00004 -0.00004 -3.07524 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13561 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.690409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176960 5.324438 7.730521 2 9 0 -0.345256 7.440232 1.384824 3 9 0 2.915195 10.183506 4.809107 4 8 0 2.686221 5.923073 5.016027 5 1 0 1.735586 5.738096 4.988325 6 7 0 5.237214 6.058952 1.638484 7 7 0 4.965532 8.136538 2.516587 8 7 0 4.761335 7.181341 3.468195 9 7 0 1.864880 7.709846 8.758799 10 7 0 -0.067462 9.173214 15.990908 11 6 0 5.246099 7.410415 1.445887 12 6 0 4.925255 5.954687 2.919457 13 6 0 4.394423 7.546042 4.821060 14 6 0 2.881243 7.326785 5.120912 15 6 0 1.987799 8.114013 4.088870 16 6 0 1.181342 7.416922 3.179040 17 6 0 0.431723 8.130400 2.250217 18 6 0 0.407720 9.530759 2.237853 19 6 0 1.238070 10.190902 3.119456 20 6 0 2.023802 9.509807 4.007009 21 6 0 2.526960 7.837113 6.468037 22 6 0 2.183649 7.112161 7.598610 23 6 0 1.746376 5.482862 9.371889 24 6 0 1.628280 6.826752 9.749378 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077132 6.425035 12.171938 27 6 0 0.734157 6.899688 13.431080 28 6 0 0.574090 8.280098 13.638614 29 6 0 0.763113 9.173594 12.570397 30 6 0 1.105599 8.688937 11.315400 31 6 0 0.220104 8.773635 14.936599 32 1 0 5.471127 7.870687 0.493736 33 1 0 4.806403 5.042288 3.484518 34 1 0 1.164855 6.335407 3.135105 35 1 0 -0.299304 10.040419 1.586047 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593150 4.604662 9.982465 38 1 0 1.200805 5.356287 12.036532 39 1 0 0.590924 6.210121 14.255361 40 1 0 0.640114 10.238932 12.730622 41 1 0 1.252253 9.372727 10.488055 42 1 0 4.647677 8.595016 4.955574 43 1 0 4.965736 6.936650 5.525698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148849 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495819 4.602746 0.968861 0.000000 6 N 6.856937 5.756409 5.697067 4.234834 4.856520 7 N 6.547454 5.474505 3.694537 4.042509 4.721712 8 N 5.319259 5.521298 3.770845 2.878388 3.680885 9 N 2.616280 7.702786 4.777262 4.227944 4.256876 10 N 9.385334 14.711155 11.616781 11.772604 11.666527 11 C 7.298462 5.591768 4.943116 4.638001 5.260154 12 C 5.576439 5.686847 5.049161 3.067552 3.808033 13 C 4.279910 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552962 16 C 5.107419 2.355898 3.649295 2.805489 2.529655 17 C 6.399454 1.352381 4.114705 4.195802 3.862695 18 C 7.140921 2.380112 3.650323 5.091681 4.869560 19 C 6.769484 3.616913 2.380698 4.889631 4.854655 20 C 5.604045 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983690 23 C 1.704285 8.485248 6.654410 4.477793 4.391001 24 C 2.575613 8.616088 6.109847 4.933609 4.885112 25 C 4.012640 9.845482 7.107091 6.396307 6.324685 26 C 4.706073 10.927747 8.468522 7.351748 7.246361 27 C 6.087648 12.106593 9.480443 8.693529 8.580924 28 C 6.797844 12.316897 9.330806 9.185079 9.090564 29 C 6.343451 11.373217 8.117205 8.445872 8.380702 30 C 5.031802 10.113387 6.916663 7.059071 7.009724 31 C 8.225193 13.628947 10.574372 10.612501 10.510915 32 H 8.349011 5.899969 5.523074 5.656856 6.221217 33 H 5.002212 6.057923 5.635896 2.759795 3.489341 34 H 4.812927 2.562139 4.546849 2.454066 2.029024 35 H 8.131847 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131306 2.227267 3.386206 3.646608 37 H 2.435192 9.258364 7.722366 5.253429 5.123123 38 H 4.415385 10.963212 8.858717 7.198278 7.078771 39 H 6.772997 12.963038 10.508175 9.478290 9.349386 40 H 7.177405 11.727353 8.241933 9.073487 9.022236 41 H 4.984749 9.442213 5.972704 6.625668 6.609931 42 H 4.949895 6.246052 2.355047 3.315154 4.079625 43 H 3.903555 6.753301 3.906443 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982931 6.054690 0.000000 10 N 15.615066 14.420924 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822345 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432560 2.507464 3.796571 11.413192 15 C 4.559206 3.367413 2.991256 4.688998 12.124542 16 C 4.546152 3.908553 3.599369 5.629098 12.991845 17 C 5.268572 4.541632 4.596708 6.677758 13.789243 18 C 5.978018 4.774432 5.097790 6.925445 13.765906 19 C 5.937966 4.298585 4.646770 6.192796 12.977456 20 C 5.276773 3.572255 3.634028 5.083761 12.169655 21 C 5.816521 4.652982 3.797568 2.387915 9.959983 22 C 6.779131 5.883467 4.869249 1.343458 8.930067 23 C 8.504315 8.024968 6.843129 2.312873 7.792312 24 C 8.910697 8.072550 7.028160 1.347992 6.880270 25 C 10.333887 9.380048 8.391956 2.446205 5.404211 26 C 11.331106 10.548682 9.481587 3.731059 4.842222 27 C 12.651074 11.771171 10.749724 4.874946 3.516282 28 C 13.064507 11.958464 11.053403 5.079756 2.596638 29 C 12.215781 10.945999 10.139277 4.229034 3.519907 30 C 10.845726 9.624102 8.787257 2.841009 4.844685 31 C 14.469995 13.310960 12.437141 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508631 33 H 2.151057 3.246012 2.139590 6.602005 14.043821 34 H 4.347460 4.251092 3.709612 5.831386 13.222837 35 H 6.819667 5.675312 6.109572 7.846250 14.432804 36 H 6.330602 4.816317 4.216475 2.561322 9.749123 37 H 9.220422 8.921123 7.688458 3.348636 7.728564 38 H 11.176124 10.608125 9.456458 4.089471 5.640437 39 H 13.446057 12.674664 11.605971 5.838179 3.496500 40 H 12.713814 11.289632 10.588951 4.865357 3.502268 41 H 10.255532 8.880366 8.148268 2.476047 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014385 43 H 3.994307 3.239519 2.082060 4.545996 11.826069 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254048 3.828689 2.578863 1.575780 0.000000 16 C 4.418836 4.027704 3.610650 2.582374 1.401463 17 C 4.933917 5.037205 4.759590 3.858346 2.408793 18 C 5.341627 5.801810 5.148384 4.391793 2.816040 19 C 5.157154 5.619684 4.455705 3.861219 2.411498 20 C 4.620605 4.715939 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545325 3.576389 2.582961 3.655180 23 C 8.876093 7.208451 5.654989 4.770616 5.906905 24 C 9.076191 7.634027 5.697126 4.821063 5.816155 25 C 10.439635 9.060370 7.015976 6.190125 7.090581 26 C 11.549867 10.031833 8.142265 7.333821 8.307705 27 C 12.816525 11.355727 9.378047 8.593676 9.503846 28 C 13.086123 11.800021 9.637585 8.875979 9.655246 29 C 12.122734 10.992062 8.711347 7.961909 8.634748 30 C 10.778945 9.620694 7.368787 6.586353 7.302846 31 C 14.460923 13.209716 11.011632 10.272426 11.010589 32 H 1.081240 3.138974 4.471065 5.330487 5.011763 33 H 3.155530 1.079764 2.867901 3.406311 4.212512 34 H 4.545949 3.785771 3.839035 2.805753 2.179528 35 H 6.139060 6.765146 6.222403 5.474939 3.899487 36 H 6.015258 5.294005 2.916864 2.195719 2.687376 37 H 9.699971 7.925375 6.568024 5.718726 6.870645 38 H 11.521528 9.866644 8.188850 7.384615 8.449246 39 H 13.681886 12.138962 10.259500 9.483178 10.437127 40 H 12.512427 11.531528 9.160112 8.450499 9.000634 41 H 10.077811 9.080618 6.732373 5.970402 6.563152 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542037 5.719385 6.143391 5.516845 4.321325 23 C 6.512390 7.710770 8.310953 7.843273 6.713805 24 C 6.611913 7.705107 8.076165 7.444840 6.350593 25 C 7.918781 8.923523 9.173244 8.481605 7.461715 26 C 9.048034 10.087882 10.429750 9.805870 8.779411 27 C 10.274815 11.252458 11.502931 10.835848 9.863519 28 C 10.512684 11.390271 11.470361 10.711896 9.817416 29 C 9.563388 10.378063 10.344822 9.517394 8.662216 30 C 8.235540 9.107339 9.143170 8.333483 7.411444 31 C 11.874545 12.704441 12.722680 11.945282 11.101856 32 H 5.081242 5.343058 5.606770 5.495141 5.187856 33 H 4.344337 5.495248 6.406945 6.274910 5.289101 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889015 4.886688 3.923042 2.705329 37 H 7.373261 8.577144 9.254766 8.856244 7.742866 38 H 9.094051 10.200939 10.680324 10.143428 9.077571 39 H 11.157502 12.158796 12.469190 11.843724 10.861390 40 H 9.974436 10.692437 10.519207 9.629868 8.862710 41 H 7.566498 8.371297 8.294820 7.413896 6.528249 42 H 4.069331 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052309 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234857 4.283653 2.807575 29 C 6.491235 5.566515 4.981844 3.770189 2.428846 30 C 5.122773 4.178868 3.803518 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660445 7.865247 9.919530 10.075922 11.420021 33 H 4.680629 5.299903 6.649737 7.247982 8.695852 34 H 3.901139 4.643723 6.321588 6.648669 8.021568 35 H 6.056084 7.133769 9.250701 8.982384 10.017952 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238695 4.872805 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664786 3.412141 40 H 6.967703 6.204573 5.926643 4.637591 3.412105 41 H 4.488155 3.785042 4.076890 2.677504 2.150975 42 H 2.712822 3.905885 6.132445 5.934988 7.127305 43 H 2.765224 3.473871 5.222160 5.384251 6.697789 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560952 13.811466 14.033404 13.027230 11.697683 33 H 9.554618 10.907209 11.467413 10.768894 9.397697 34 H 9.037703 10.320417 10.698342 9.861107 8.512335 35 H 11.270611 12.297847 12.211713 11.069601 9.922730 36 H 6.274861 7.346706 7.334844 6.233893 4.933026 37 H 2.893757 4.230598 5.283441 5.316154 4.323856 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338676 9.488097 9.596274 8.567971 7.280284 43 H 7.717220 8.966754 9.322597 8.502573 7.175780 31 32 33 34 35 31 C 0.000000 32 H 15.394312 0.000000 33 H 12.888260 4.169710 0.000000 34 H 12.087711 5.279952 3.880092 0.000000 35 H 13.420573 6.260890 7.392817 4.274395 0.000000 36 H 8.653967 6.855796 5.464893 4.526469 5.862968 37 H 6.618839 10.758327 7.262219 7.075680 10.179817 38 H 4.588075 12.561609 9.286327 8.955187 11.550068 39 H 2.678282 14.695448 11.625195 11.135762 13.265565 40 H 2.681387 13.367447 11.395328 10.372405 11.185860 41 H 4.605842 10.951778 8.968512 7.956056 9.060844 42 H 10.920447 4.594641 3.848516 4.533210 6.157558 43 H 10.698625 5.142810 2.789339 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633234 2.222176 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552866 6.340792 4.963502 4.307965 0.000000 41 H 4.120336 4.806899 4.304907 4.963067 2.480752 42 H 2.699986 7.107932 8.515296 10.422621 8.900246 43 H 3.316404 6.056011 7.685259 9.791519 9.029230 41 42 43 41 H 0.000000 42 H 6.537743 0.000000 43 H 6.659536 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878531404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000038 -0.000022 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2357 1578. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1969 1852. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000000058 -0.000000132 2 9 -0.000000560 0.000000249 0.000000247 3 9 -0.000000213 0.000000161 0.000000115 4 8 -0.000000213 0.000000082 -0.000000155 5 1 -0.000000081 0.000000111 -0.000000053 6 7 -0.000000499 0.000000376 -0.000000387 7 7 -0.000000452 0.000000288 -0.000000272 8 7 -0.000000353 0.000000276 -0.000000263 9 7 0.000000207 -0.000000135 0.000000025 10 7 0.000000891 -0.000000564 0.000000356 11 6 -0.000000561 0.000000437 -0.000000358 12 6 -0.000000354 0.000000281 -0.000000398 13 6 -0.000000227 0.000000156 -0.000000233 14 6 -0.000000171 0.000000198 -0.000000078 15 6 -0.000000274 0.000000150 0.000000084 16 6 -0.000000384 0.000000224 0.000000069 17 6 -0.000000514 0.000000183 0.000000183 18 6 -0.000000520 0.000000249 0.000000276 19 6 -0.000000404 0.000000169 0.000000293 20 6 -0.000000481 0.000000140 0.000000058 21 6 -0.000000060 -0.000000011 -0.000000036 22 6 0.000000078 0.000000018 -0.000000056 23 6 0.000000311 -0.000000151 -0.000000062 24 6 0.000000291 -0.000000170 0.000000019 25 6 0.000000428 -0.000000268 0.000000099 26 6 0.000000576 -0.000000346 0.000000029 27 6 0.000000678 -0.000000361 0.000000149 28 6 0.000000671 -0.000000418 0.000000236 29 6 0.000000532 -0.000000369 0.000000266 30 6 0.000000425 -0.000000279 0.000000172 31 6 0.000000806 -0.000000555 0.000000166 32 1 -0.000000666 0.000000454 -0.000000322 33 1 -0.000000289 0.000000280 -0.000000406 34 1 -0.000000360 0.000000204 0.000000047 35 1 -0.000000624 0.000000231 0.000000398 36 1 -0.000000060 0.000000025 0.000000024 37 1 0.000000393 -0.000000194 -0.000000111 38 1 0.000000592 -0.000000313 -0.000000030 39 1 0.000000796 -0.000000456 0.000000069 40 1 0.000000531 -0.000000390 0.000000301 41 1 0.000000319 -0.000000233 0.000000191 42 1 -0.000000215 0.000000165 -0.000000204 43 1 -0.000000135 0.000000162 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000891 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000016 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 59 DE= -2.09D-11 DEPred=-3.69D-12 R= 5.67D+00 Trust test= 5.67D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00366 0.00419 0.00453 0.00866 Eigenvalues --- 0.01243 0.01470 0.01486 0.01623 0.01739 Eigenvalues --- 0.01762 0.01829 0.01958 0.02010 0.02018 Eigenvalues --- 0.02023 0.02063 0.02084 0.02090 0.02127 Eigenvalues --- 0.02137 0.02140 0.02161 0.02172 0.02249 Eigenvalues --- 0.02289 0.02314 0.02398 0.02424 0.02451 Eigenvalues --- 0.02543 0.03853 0.04430 0.04611 0.04945 Eigenvalues --- 0.05513 0.06308 0.06367 0.07092 0.07694 Eigenvalues --- 0.07874 0.08018 0.09515 0.12715 0.13165 Eigenvalues --- 0.15381 0.15544 0.15776 0.15910 0.15995 Eigenvalues --- 0.15996 0.16006 0.16009 0.16030 0.16166 Eigenvalues --- 0.16283 0.17298 0.19144 0.19833 0.22050 Eigenvalues --- 0.22663 0.22806 0.23079 0.23291 0.23743 Eigenvalues --- 0.23964 0.24280 0.24471 0.24591 0.24917 Eigenvalues --- 0.25053 0.25132 0.25445 0.25777 0.25940 Eigenvalues --- 0.26364 0.28114 0.31217 0.32893 0.33704 Eigenvalues --- 0.34429 0.34734 0.35048 0.35160 0.35314 Eigenvalues --- 0.35381 0.35402 0.35481 0.35572 0.35684 Eigenvalues --- 0.35958 0.35980 0.36473 0.36744 0.39120 Eigenvalues --- 0.39282 0.39832 0.40488 0.41745 0.41928 Eigenvalues --- 0.42330 0.43048 0.44163 0.44347 0.44995 Eigenvalues --- 0.45188 0.45900 0.46092 0.46127 0.48554 Eigenvalues --- 0.49000 0.49758 0.50633 0.50836 0.51126 Eigenvalues --- 0.52387 0.53278 0.54054 0.54719 0.55519 Eigenvalues --- 0.58751 0.64780 1.25584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.13320893D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.15245301D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 -0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 -0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 -0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 -0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 -0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09034 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06636 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13145 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23014 D49 2.25802 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 -0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 -0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00000 0.00000 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08538 0.00000 0.00000 0.00002 0.00002 -3.08536 D80 0.05603 0.00000 0.00000 0.00002 0.00002 0.05605 D81 0.06654 0.00000 0.00000 0.00002 0.00002 0.06656 D82 -3.07524 0.00000 0.00000 0.00002 0.00002 -3.07522 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13929 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13951 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.103356D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176955 5.324438 7.730520 2 9 0 -0.345255 7.440243 1.384821 3 9 0 2.915202 10.183506 4.809108 4 8 0 2.686216 5.923073 5.016025 5 1 0 1.735580 5.738099 4.988324 6 7 0 5.237214 6.058944 1.638487 7 7 0 4.965534 8.136532 2.516588 8 7 0 4.761335 7.181336 3.468196 9 7 0 1.864879 7.709847 8.758799 10 7 0 -0.067461 9.173212 15.990909 11 6 0 5.246101 7.410407 1.445889 12 6 0 4.925253 5.954681 2.919459 13 6 0 4.394422 7.546038 4.821061 14 6 0 2.881241 7.326785 5.120912 15 6 0 1.987800 8.114016 4.088869 16 6 0 1.181341 7.416928 3.179038 17 6 0 0.431725 8.130408 2.250215 18 6 0 0.407726 9.530767 2.237852 19 6 0 1.238078 10.190908 3.119456 20 6 0 2.023806 9.509810 4.007009 21 6 0 2.526958 7.837113 6.468036 22 6 0 2.183646 7.112162 7.598609 23 6 0 1.746372 5.482862 9.371888 24 6 0 1.628279 6.826752 9.749378 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077155 6.425037 12.171943 27 6 0 0.734181 6.899688 13.431085 28 6 0 0.574090 8.280097 13.638614 29 6 0 0.763090 9.173592 12.570392 30 6 0 1.105577 8.688936 11.315395 31 6 0 0.220105 8.773633 14.936599 32 1 0 5.471130 7.870679 0.493737 33 1 0 4.806399 5.042283 3.484521 34 1 0 1.164851 6.335413 3.135103 35 1 0 -0.299296 10.040430 1.586046 36 1 0 2.527817 8.913272 6.597167 37 1 0 1.593144 4.604662 9.982463 38 1 0 1.200848 5.356290 12.036541 39 1 0 0.590966 6.210123 14.255371 40 1 0 0.640074 10.238928 12.730613 41 1 0 1.252213 9.372724 10.488046 42 1 0 4.647679 8.595011 4.955574 43 1 0 4.965732 6.936644 5.525700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148851 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825986 4.967622 4.271596 0.000000 5 H 2.808125 4.495821 4.602746 0.968861 0.000000 6 N 6.856935 5.756414 5.697069 4.234834 4.856521 7 N 6.547452 5.474505 3.694538 4.042508 4.721712 8 N 5.319257 5.521299 3.770846 2.878388 3.680885 9 N 2.616281 7.702787 4.777262 4.227944 4.256876 10 N 9.385334 14.711157 11.616783 11.772604 11.666526 11 C 7.298460 5.591770 4.943118 4.638000 5.260154 12 C 5.576437 5.686851 5.049163 3.067552 3.808034 13 C 4.279909 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591203 3.634418 2.379413 2.479442 2.552962 16 C 5.107421 2.355898 3.649295 2.805489 2.529656 17 C 6.399456 1.352381 4.114705 4.195803 3.862696 18 C 7.140923 2.380112 3.650323 5.091681 4.869561 19 C 6.769485 3.616913 2.380698 4.889631 4.854656 20 C 5.604045 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716706 4.213033 2.887256 2.983689 23 C 1.704285 8.485251 6.654410 4.477793 4.391002 24 C 2.575613 8.616091 6.109847 4.933609 4.885112 25 C 4.012640 9.845484 7.107092 6.396307 6.324685 26 C 4.706072 10.927758 8.468521 7.351749 7.246364 27 C 6.087648 12.106604 9.480443 8.693530 8.580927 28 C 6.797843 12.316899 9.330807 9.185080 9.090563 29 C 6.343450 11.373211 8.117207 8.445872 8.380699 30 C 5.031801 10.113380 6.916665 7.059071 7.009720 31 C 8.225192 13.628949 10.574373 10.612502 10.510914 32 H 8.349010 5.899970 5.523076 5.656854 6.221217 33 H 5.002209 6.057929 5.635897 2.759796 3.489343 34 H 4.812929 2.562139 4.546849 2.454067 2.029025 35 H 8.131849 2.608366 4.554295 6.134384 5.850322 36 H 3.779858 6.131305 2.227266 3.386206 3.646607 37 H 2.435192 9.258367 7.722366 5.253430 5.123124 38 H 4.415384 10.963231 8.858714 7.198278 7.078777 39 H 6.772996 12.963054 10.508174 9.478290 9.349391 40 H 7.177405 11.727340 8.241937 9.073487 9.022230 41 H 4.984749 9.442197 5.972708 6.625667 6.609924 42 H 4.949894 6.246052 2.355046 3.315153 4.079625 43 H 3.903552 6.753301 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982930 6.054689 0.000000 10 N 15.615065 14.420924 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822345 14.357887 13 C 3.612551 2.446517 1.448404 4.683076 12.137611 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559209 3.367414 2.991258 4.688999 12.124543 16 C 4.546155 3.908553 3.599371 5.629099 12.991846 17 C 5.268577 4.541632 4.596709 6.677759 13.789245 18 C 5.978022 4.774432 5.097792 6.925446 13.765908 19 C 5.937970 4.298586 4.646771 6.192797 12.977458 20 C 5.276776 3.572256 3.634030 5.083761 12.169657 21 C 5.816521 4.652983 3.797568 2.387915 9.959983 22 C 6.779130 5.883466 4.869248 1.343458 8.930067 23 C 8.504313 8.024967 6.843127 2.312873 7.792311 24 C 8.910696 8.072549 7.028159 1.347992 6.880270 25 C 10.333886 9.380048 8.391955 2.446206 5.404211 26 C 11.331100 10.548677 9.481581 3.731059 4.842222 27 C 12.651069 11.771167 10.749719 4.874945 3.516282 28 C 13.064506 11.958464 11.053402 5.079756 2.596638 29 C 12.215784 10.946004 10.139281 4.229034 3.519907 30 C 10.845729 9.624106 8.787261 2.841010 4.844685 31 C 14.469994 13.310961 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602003 14.043818 34 H 4.347464 4.251092 3.709613 5.831386 13.222837 35 H 6.819672 5.675313 6.109574 7.846251 14.432806 36 H 6.330603 4.816318 4.216475 2.561323 9.749124 37 H 9.220419 8.921122 7.688456 3.348636 7.728562 38 H 11.176114 10.608115 9.456447 4.089470 5.640437 39 H 13.446050 12.674656 11.605963 5.838178 3.496500 40 H 12.713820 11.289640 10.588958 4.865358 3.502268 41 H 10.255539 8.880375 8.148277 2.476049 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014386 43 H 3.994307 3.239519 2.082060 4.545994 11.826067 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254049 3.828692 2.578863 1.575779 0.000000 16 C 4.418837 4.027708 3.610650 2.582374 1.401463 17 C 4.933919 5.037209 4.759590 3.858346 2.408793 18 C 5.341629 5.801813 5.148384 4.391793 2.816040 19 C 5.157157 5.619687 4.455705 3.861218 2.411498 20 C 4.620608 4.715941 3.184164 2.596453 1.398656 21 C 5.726935 4.678437 2.506925 1.483474 2.455159 22 C 6.879212 5.545324 3.576389 2.582961 3.655180 23 C 8.876091 7.208448 5.654988 4.770616 5.906906 24 C 9.076190 7.634025 5.697125 4.821063 5.816155 25 C 10.439634 9.060368 7.015975 6.190126 7.090582 26 C 11.549862 10.031827 8.142258 7.333820 8.307708 27 C 12.816520 11.355721 9.378041 8.593676 9.503849 28 C 13.086123 11.800020 9.637584 8.875979 9.655247 29 C 12.122738 10.992065 8.711351 7.961910 8.634747 30 C 10.778949 9.620697 7.368792 6.586354 7.302844 31 C 14.460923 13.209715 11.011632 10.272426 11.010590 32 H 1.081240 3.138974 4.471065 5.330487 5.011764 33 H 3.155530 1.079764 2.867901 3.406312 4.212515 34 H 4.545950 3.785775 3.839035 2.805753 2.179528 35 H 6.139063 6.765150 6.222403 5.474939 3.899487 36 H 6.015259 5.294006 2.916865 2.195718 2.687375 37 H 9.699969 7.925372 6.568023 5.718726 6.870646 38 H 11.521519 9.866633 8.188838 7.384613 8.449251 39 H 13.681879 12.138953 10.259491 9.483177 10.437132 40 H 12.512435 11.531534 9.160120 8.450500 9.000631 41 H 10.077819 9.080625 6.732383 5.970404 6.563147 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718690 5.025343 4.291218 3.017902 22 C 4.542037 5.719386 6.143392 5.516846 4.321326 23 C 6.512392 7.710773 8.310955 7.843275 6.713806 24 C 6.611915 7.705109 8.076167 7.444841 6.350593 25 C 7.918783 8.923526 9.173246 8.481607 7.461716 26 C 9.048040 10.087892 10.429759 9.805876 8.779414 27 C 10.274821 11.252467 11.502940 10.835854 9.863522 28 C 10.512685 11.390273 11.470364 10.711898 9.817418 29 C 9.563385 10.378058 10.344818 9.517391 8.662215 30 C 8.235535 9.107333 9.143165 8.333480 7.411443 31 C 11.874547 12.704443 12.722682 11.945284 11.101857 32 H 5.081243 5.343059 5.606772 5.495144 5.187859 33 H 4.344342 5.495253 6.406950 6.274913 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407737 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373263 8.577146 9.254768 8.856245 7.742867 38 H 9.094062 10.200954 10.680338 10.143437 9.077575 39 H 11.157511 12.158808 12.469203 11.843732 10.861394 40 H 9.974429 10.692427 10.519197 9.629862 8.862708 41 H 7.566489 8.371285 8.294808 7.413888 6.528245 42 H 4.069331 5.030814 5.122387 4.188508 2.936212 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052309 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358963 5.234857 4.283653 2.807575 29 C 6.491237 5.566516 4.981843 3.770189 2.428846 30 C 5.122774 4.178869 3.803518 2.488645 1.405704 31 C 8.826959 7.775736 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919529 10.075921 11.420020 33 H 4.680630 5.299902 6.649734 7.247980 8.695850 34 H 3.901139 4.643723 6.321589 6.648670 8.021569 35 H 6.056084 7.133770 9.250703 8.982386 10.017954 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238694 4.872804 2.722865 2.752467 2.168749 39 H 8.187658 6.903824 5.070728 4.664785 3.412141 40 H 6.967705 6.204574 5.926642 4.637591 3.412105 41 H 4.488157 3.785043 4.076890 2.677504 2.150975 42 H 2.712823 3.905885 6.132444 5.934987 7.127304 43 H 2.765224 3.473869 5.222157 5.384248 6.697786 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560947 13.811462 14.033404 13.027234 11.697687 33 H 9.554610 10.907202 11.467410 10.768896 9.397700 34 H 9.037710 10.320423 10.698343 9.861103 8.512330 35 H 11.270621 12.297857 12.211715 11.069595 9.922724 36 H 6.274860 7.346706 7.334844 6.233895 4.933029 37 H 2.893757 4.230597 5.283439 5.316153 4.323854 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338669 9.488091 9.596274 8.567977 7.280290 43 H 7.717209 8.966745 9.322594 8.502578 7.175785 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888257 4.169710 0.000000 34 H 12.087712 5.279953 3.880098 0.000000 35 H 13.420575 6.260893 7.392822 4.274395 0.000000 36 H 8.653968 6.855797 5.464894 4.526468 5.862967 37 H 6.618838 10.758326 7.262216 7.075682 10.179819 38 H 4.588075 12.561600 9.286315 8.955198 11.550085 39 H 2.678282 14.695442 11.625186 11.135771 13.265580 40 H 2.681387 13.367455 11.395333 10.372397 11.185848 41 H 4.605842 10.951786 8.968519 7.956045 9.060829 42 H 10.920447 4.594641 3.848515 4.533210 6.157558 43 H 10.698623 5.142810 2.789338 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633232 2.222178 0.000000 39 H 8.349042 4.673286 2.454423 0.000000 40 H 6.552869 6.340790 4.963502 4.307965 0.000000 41 H 4.120340 4.806897 4.304907 4.963067 2.480752 42 H 2.699987 7.107931 8.515283 10.422611 8.900257 43 H 3.316404 6.056008 7.685241 9.791505 9.029240 41 42 43 41 H 0.000000 42 H 6.537757 0.000000 43 H 6.659549 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877464225 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000018 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3427. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2498 1718. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2527 1738. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000150 -0.000000056 -0.000000156 2 9 -0.000000564 0.000000252 0.000000250 3 9 -0.000000305 0.000000130 0.000000060 4 8 -0.000000123 0.000000132 -0.000000154 5 1 -0.000000175 0.000000100 -0.000000062 6 7 -0.000000493 0.000000382 -0.000000416 7 7 -0.000000472 0.000000334 -0.000000257 8 7 -0.000000331 0.000000274 -0.000000316 9 7 0.000000167 -0.000000118 0.000000069 10 7 0.000000897 -0.000000585 0.000000299 11 6 -0.000000562 0.000000390 -0.000000307 12 6 -0.000000382 0.000000297 -0.000000365 13 6 -0.000000210 0.000000181 -0.000000234 14 6 -0.000000175 0.000000080 -0.000000109 15 6 -0.000000313 0.000000173 0.000000040 16 6 -0.000000385 0.000000171 0.000000086 17 6 -0.000000484 0.000000243 0.000000217 18 6 -0.000000515 0.000000266 0.000000319 19 6 -0.000000467 0.000000088 0.000000240 20 6 -0.000000329 0.000000233 0.000000111 21 6 -0.000000043 0.000000050 -0.000000035 22 6 0.000000075 -0.000000061 0.000000009 23 6 0.000000299 -0.000000132 -0.000000058 24 6 0.000000324 -0.000000165 0.000000017 25 6 0.000000438 -0.000000262 0.000000064 26 6 0.000000579 -0.000000322 -0.000000001 27 6 0.000000697 -0.000000516 0.000000074 28 6 0.000000683 -0.000000435 0.000000166 29 6 0.000000565 -0.000000305 0.000000149 30 6 0.000000436 -0.000000317 0.000000142 31 6 0.000000748 -0.000000444 0.000000443 32 1 -0.000000667 0.000000451 -0.000000323 33 1 -0.000000287 0.000000258 -0.000000419 34 1 -0.000000355 0.000000181 0.000000028 35 1 -0.000000606 0.000000237 0.000000395 36 1 -0.000000068 0.000000047 0.000000045 37 1 0.000000394 -0.000000194 -0.000000115 38 1 0.000000573 -0.000000317 -0.000000025 39 1 0.000000777 -0.000000473 0.000000110 40 1 0.000000532 -0.000000348 0.000000326 41 1 0.000000328 -0.000000228 0.000000207 42 1 -0.000000231 0.000000186 -0.000000195 43 1 -0.000000120 0.000000144 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000897 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000021 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 60 Trust test= 0.00D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00376 0.00418 0.00449 0.00874 Eigenvalues --- 0.01242 0.01471 0.01488 0.01623 0.01739 Eigenvalues --- 0.01763 0.01832 0.01959 0.02012 0.02018 Eigenvalues --- 0.02028 0.02068 0.02084 0.02090 0.02127 Eigenvalues --- 0.02136 0.02138 0.02161 0.02172 0.02250 Eigenvalues --- 0.02279 0.02317 0.02403 0.02428 0.02452 Eigenvalues --- 0.02546 0.03850 0.04438 0.04614 0.04947 Eigenvalues --- 0.05515 0.06319 0.06398 0.07106 0.07701 Eigenvalues --- 0.07869 0.08019 0.09527 0.12711 0.13096 Eigenvalues --- 0.15410 0.15554 0.15786 0.15909 0.15995 Eigenvalues --- 0.15997 0.16006 0.16008 0.16032 0.16165 Eigenvalues --- 0.16288 0.17274 0.19158 0.19886 0.22053 Eigenvalues --- 0.22708 0.22809 0.23091 0.23270 0.23748 Eigenvalues --- 0.23966 0.24279 0.24485 0.24590 0.24916 Eigenvalues --- 0.25052 0.25144 0.25450 0.25776 0.25938 Eigenvalues --- 0.26380 0.28127 0.31260 0.32923 0.33700 Eigenvalues --- 0.34431 0.34741 0.35045 0.35148 0.35315 Eigenvalues --- 0.35373 0.35400 0.35476 0.35575 0.35678 Eigenvalues --- 0.35960 0.35980 0.36527 0.36760 0.39135 Eigenvalues --- 0.39275 0.39835 0.40355 0.41683 0.41933 Eigenvalues --- 0.42306 0.43086 0.44168 0.44426 0.45021 Eigenvalues --- 0.45158 0.45904 0.46096 0.46130 0.48621 Eigenvalues --- 0.49002 0.49815 0.50638 0.50840 0.51129 Eigenvalues --- 0.52376 0.53227 0.54062 0.54733 0.55553 Eigenvalues --- 0.58767 0.64806 1.25569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-5.02923421D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.49945101D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65640 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 -0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12059 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10256 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03707 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 D4 3.13373 -0.00000 0.00000 0.00001 0.00001 3.13373 D5 -2.91543 -0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 -0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13145 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 -0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91756 D48 1.23014 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 -0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08536 -0.00000 0.00000 -0.00005 -0.00005 -3.08541 D80 0.05605 -0.00000 0.00000 -0.00005 -0.00005 0.05600 D81 0.06656 -0.00000 0.00000 -0.00006 -0.00006 0.06650 D82 -3.07522 -0.00000 0.00000 -0.00006 -0.00006 -3.07527 D83 -3.13929 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00745 -0.00000 0.00000 -0.00001 -0.00001 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00001 0.00001 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.255847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176969 5.324437 7.730524 2 9 0 -0.345257 7.440213 1.384827 3 9 0 2.915184 10.183507 4.809105 4 8 0 2.686230 5.923072 5.016029 5 1 0 1.735595 5.738091 4.988327 6 7 0 5.237216 6.058964 1.638481 7 7 0 4.965530 8.136549 2.516586 8 7 0 4.761336 7.181351 3.468193 9 7 0 1.864882 7.709846 8.758800 10 7 0 -0.067462 9.173218 15.990907 11 6 0 5.246097 7.410427 1.445885 12 6 0 4.925258 5.954697 2.919454 13 6 0 4.394424 7.546049 4.821059 14 6 0 2.881245 7.326785 5.120913 15 6 0 1.987797 8.114008 4.088870 16 6 0 1.181343 7.416912 3.179042 17 6 0 0.431720 8.130385 2.250219 18 6 0 0.407710 9.530744 2.237853 19 6 0 1.238057 10.190892 3.119456 20 6 0 2.023793 9.509802 4.007008 21 6 0 2.526961 7.837112 6.468038 22 6 0 2.183653 7.112161 7.598611 23 6 0 1.746383 5.482861 9.371891 24 6 0 1.628283 6.826751 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077094 6.425033 12.171930 27 6 0 0.734119 6.899686 13.431071 28 6 0 0.574090 8.280100 13.638614 29 6 0 0.763151 9.173598 12.570405 30 6 0 1.105637 8.688940 11.315409 31 6 0 0.220105 8.773638 14.936598 32 1 0 5.471123 7.870701 0.493734 33 1 0 4.806409 5.042297 3.484514 34 1 0 1.164861 6.335397 3.135107 35 1 0 -0.299317 10.040400 1.586047 36 1 0 2.527814 8.913272 6.597167 37 1 0 1.593162 4.604661 9.982467 38 1 0 1.200733 5.356281 12.036517 39 1 0 0.590855 6.210118 14.255346 40 1 0 0.640183 10.238938 12.730636 41 1 0 1.252320 9.372732 10.488070 42 1 0 4.647673 8.595024 4.955573 43 1 0 4.965741 6.936659 5.525697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148846 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495818 4.602746 0.968861 0.000000 6 N 6.856940 5.756404 5.697065 4.234835 4.856519 7 N 6.547456 5.474506 3.694536 4.042511 4.721713 8 N 5.319261 5.521297 3.770844 2.878389 3.680885 9 N 2.616280 7.702785 4.777261 4.227944 4.256877 10 N 9.385335 14.711154 11.616779 11.772605 11.666528 11 C 7.298464 5.591767 4.943114 4.638003 5.260154 12 C 5.576442 5.686842 5.049160 3.067551 3.808031 13 C 4.279912 5.855209 3.023984 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552961 16 C 5.107417 2.355898 3.649295 2.805488 2.529654 17 C 6.399452 1.352381 4.114705 4.195802 3.862694 18 C 7.140919 2.380112 3.650323 5.091681 4.869559 19 C 6.769482 3.616913 2.380698 4.889630 4.854654 20 C 5.604044 4.095294 1.375432 3.784386 3.907921 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983690 23 C 1.704285 8.485244 6.654410 4.477793 4.391001 24 C 2.575613 8.616086 6.109847 4.933609 4.885112 25 C 4.012641 9.845479 7.107091 6.396307 6.324686 26 C 4.706073 10.927729 8.468523 7.351748 7.246355 27 C 6.087648 12.106578 9.480444 8.693529 8.580920 28 C 6.797844 12.316895 9.330804 9.185080 9.090565 29 C 6.343451 11.373230 8.117200 8.445872 8.380708 30 C 5.031802 10.113401 6.916659 7.059071 7.009731 31 C 8.225194 13.628946 10.574370 10.612502 10.510916 32 H 8.349014 5.899969 5.523072 5.656857 6.221218 33 H 5.002215 6.057916 5.635895 2.759793 3.489338 34 H 4.812926 2.562139 4.546850 2.454066 2.029023 35 H 8.131844 2.608366 4.554294 6.134383 5.850320 36 H 3.779858 6.131308 2.227267 3.386206 3.646609 37 H 2.435192 9.258361 7.722366 5.253429 5.123123 38 H 4.415385 10.963182 8.858720 7.198278 7.078759 39 H 6.772997 12.963013 10.508177 9.478289 9.349378 40 H 7.177406 11.727376 8.241927 9.073488 9.022245 41 H 4.984749 9.442241 5.972698 6.625669 6.609943 42 H 4.949896 6.246052 2.355048 3.315154 4.079625 43 H 3.903559 6.753300 3.906444 2.546230 3.487001 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049658 6.982931 6.054691 0.000000 10 N 15.615067 14.420922 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092175 8.062319 15.585217 12 C 1.322529 2.219099 1.353759 6.822346 14.357890 13 C 3.612551 2.446517 1.448404 4.683078 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559204 3.367414 2.991255 4.688998 12.124541 16 C 4.546148 3.908554 3.599368 5.629097 12.991844 17 C 5.268568 4.541632 4.596706 6.677757 13.789242 18 C 5.978013 4.774432 5.097789 6.925444 13.765904 19 C 5.937962 4.298585 4.646768 6.192795 12.977454 20 C 5.276769 3.572254 3.634027 5.083760 12.169653 21 C 5.816521 4.652982 3.797568 2.387915 9.959982 22 C 6.779132 5.883467 4.869250 1.343458 8.930067 23 C 8.504318 8.024971 6.843132 2.312873 7.792313 24 C 8.910700 8.072551 7.028162 1.347992 6.880270 25 C 10.333889 9.380049 8.391958 2.446205 5.404212 26 C 11.331115 10.548690 9.481597 3.731060 4.842222 27 C 12.651082 11.771178 10.749732 4.874946 3.516282 28 C 13.064508 11.958463 11.053404 5.079755 2.596639 29 C 12.215775 10.945991 10.139270 4.229032 3.519908 30 C 10.845720 9.624094 8.787249 2.841008 4.844685 31 C 14.469996 13.310959 12.437141 6.480905 1.163583 32 H 2.155817 2.101959 3.134710 9.018989 16.508629 33 H 2.151057 3.246012 2.139590 6.602006 14.043823 34 H 4.347457 4.251094 3.709611 5.831386 13.222837 35 H 6.819662 5.675312 6.109570 7.846249 14.432801 36 H 6.330601 4.816316 4.216474 2.561322 9.749122 37 H 9.220425 8.921125 7.688461 3.348636 7.728566 38 H 11.176140 10.608141 9.456476 4.089472 5.640437 39 H 13.446070 12.674675 11.605984 5.838180 3.496501 40 H 12.713804 11.289618 10.588938 4.865355 3.502269 41 H 10.255519 8.880350 8.148252 2.476045 5.662406 42 H 4.216902 2.501976 2.055162 4.794998 12.014384 43 H 3.994308 3.239518 2.082060 4.545998 11.826071 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302580 1.558108 0.000000 15 C 4.254047 3.828686 2.578862 1.575780 0.000000 16 C 4.418835 4.027700 3.610649 2.582374 1.401463 17 C 4.933916 5.037200 4.759590 3.858346 2.408793 18 C 5.341625 5.801805 5.148384 4.391793 2.816040 19 C 5.157152 5.619680 4.455705 3.861219 2.411498 20 C 4.620603 4.715936 3.184163 2.596453 1.398656 21 C 5.726934 4.678436 2.506925 1.483474 2.455159 22 C 6.879213 5.545326 3.576390 2.582961 3.655180 23 C 8.876095 7.208454 5.654992 4.770616 5.906904 24 C 9.076193 7.634029 5.697128 4.821063 5.816154 25 C 10.439636 9.060372 7.015978 6.190125 7.090580 26 C 11.549875 10.031843 8.142276 7.333822 8.307699 27 C 12.816532 11.355736 9.378055 8.593677 9.503841 28 C 13.086123 11.800023 9.637586 8.875979 9.655245 29 C 12.122728 10.992057 8.711339 7.961907 8.634751 30 C 10.778938 9.620688 7.368778 6.586351 7.302849 31 C 14.460923 13.209718 11.011633 10.272425 11.010588 32 H 1.081240 3.138974 4.471065 5.330488 5.011762 33 H 3.155530 1.079764 2.867901 3.406309 4.212508 34 H 4.545948 3.785766 3.839035 2.805753 2.179528 35 H 6.139058 6.765141 6.222403 5.474939 3.899487 36 H 6.015257 5.294004 2.916864 2.195719 2.687377 37 H 9.699974 7.925378 6.568026 5.718726 6.870644 38 H 11.521543 9.866662 8.188869 7.384618 8.449237 39 H 13.681897 12.138975 10.259514 9.483179 10.437120 40 H 12.512415 11.531517 9.160098 8.450496 9.000640 41 H 10.077797 9.080605 6.732355 5.970399 6.563160 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542036 5.719384 6.143390 5.516845 4.321325 23 C 6.512388 7.710767 8.310950 7.843271 6.713804 24 C 6.611912 7.705105 8.076162 7.444838 6.350592 25 C 7.918780 8.923521 9.173241 8.481603 7.461713 26 C 9.048023 10.087868 10.429736 9.805860 8.779406 27 C 10.274806 11.252445 11.502918 10.835839 9.863514 28 C 10.512682 11.390269 11.470359 10.711894 9.817414 29 C 9.563396 10.378073 10.344831 9.517398 8.662218 30 C 8.235548 9.107350 9.143180 8.333489 7.411446 31 C 11.874545 12.704439 12.722678 11.945279 11.101854 32 H 5.081242 5.343057 5.606769 5.495139 5.187855 33 H 4.344331 5.495242 6.406940 6.274905 5.289097 34 H 1.082532 2.131316 3.404201 3.856221 3.402179 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966820 4.889017 4.886690 3.923043 2.705330 37 H 7.373259 8.577141 9.254763 8.856241 7.742865 38 H 9.094033 10.200915 10.680301 10.143413 9.077564 39 H 11.157488 12.158776 12.469171 11.843711 10.861383 40 H 9.974449 10.692456 10.519224 9.629878 8.862714 41 H 7.566516 8.371320 8.294843 7.413910 6.528255 42 H 4.069331 5.030815 5.122388 4.188509 2.936212 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400888 0.000000 25 C 4.826116 3.621706 2.557840 1.476270 0.000000 26 C 6.052311 4.755193 3.029167 2.516731 1.405228 27 C 7.250992 6.013641 4.416901 3.789420 2.429174 28 C 7.444938 6.358962 5.234858 4.283654 2.807576 29 C 6.491233 5.566514 4.981845 3.770189 2.428846 30 C 5.122770 4.178867 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642643 5.716692 4.240630 32 H 6.660445 7.865248 9.919533 10.075923 11.420021 33 H 4.680629 5.299904 6.649741 7.247986 8.695855 34 H 3.901140 4.643723 6.321586 6.648668 8.021567 35 H 6.056085 7.133769 9.250698 8.982381 10.017949 36 H 1.083879 2.089339 4.480786 3.885765 4.940460 37 H 4.865382 3.509844 1.080517 2.234558 2.943706 38 H 6.238699 4.872807 2.722864 2.752468 2.168749 39 H 8.187661 6.903825 5.070728 4.664786 3.412141 40 H 6.967700 6.204572 5.926645 4.637591 3.412105 41 H 4.488151 3.785041 4.076892 2.677504 2.150975 42 H 2.712822 3.905885 6.132447 5.934989 7.127305 43 H 2.765225 3.473873 5.222164 5.384255 6.697793 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728855 32 H 12.560959 13.811472 14.033403 13.027223 11.697676 33 H 9.554629 10.907219 11.467416 10.768890 9.397692 34 H 9.037693 10.320408 10.698342 9.861116 8.512344 35 H 11.270594 12.297832 12.211710 11.069612 9.922742 36 H 6.274862 7.346707 7.334842 6.233889 4.933023 37 H 2.893756 4.230598 5.283443 5.316157 4.323858 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338687 9.488106 9.596273 8.567960 7.280271 43 H 7.717237 8.966768 9.322599 8.502563 7.175768 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888263 4.169710 0.000000 34 H 12.087711 5.279953 3.880086 0.000000 35 H 13.420570 6.260889 7.392811 4.274395 0.000000 36 H 8.653966 6.855795 5.464892 4.526471 5.862970 37 H 6.618842 10.758330 7.262222 7.075679 10.179814 38 H 4.588075 12.561623 9.286346 8.955169 11.550041 39 H 2.678282 14.695459 11.625210 11.135748 13.265542 40 H 2.681387 13.367435 11.395319 10.372420 11.185882 41 H 4.605843 10.951765 8.968500 7.956074 9.060870 42 H 10.920446 4.594640 3.848516 4.533210 6.157559 43 H 10.698627 5.142810 2.789340 4.530245 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633238 2.222173 0.000000 39 H 8.349045 4.673286 2.454423 0.000000 40 H 6.552861 6.340795 4.963502 4.307965 0.000000 41 H 4.120329 4.806902 4.304907 4.963067 2.480752 42 H 2.699985 7.107933 8.515317 10.422636 8.900228 43 H 3.316404 6.056014 7.685288 9.791541 9.029211 41 42 43 41 H 0.000000 42 H 6.537720 0.000000 43 H 6.659511 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546151 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1879155861 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000049 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2377 1858. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2502 1748. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000132 -0.000000086 -0.000000073 2 9 -0.000000557 0.000000252 0.000000250 3 9 -0.000000186 0.000000152 0.000000140 4 8 -0.000000325 0.000000029 -0.000000161 5 1 0.000000034 0.000000126 -0.000000042 6 7 -0.000000515 0.000000360 -0.000000290 7 7 -0.000000439 0.000000320 -0.000000317 8 7 -0.000000389 0.000000239 -0.000000161 9 7 0.000000211 -0.000000179 0.000000030 10 7 0.000000883 -0.000000553 0.000000382 11 6 -0.000000553 0.000000441 -0.000000403 12 6 -0.000000313 0.000000237 -0.000000525 13 6 -0.000000231 0.000000144 -0.000000214 14 6 -0.000000141 0.000000249 -0.000000077 15 6 -0.000000238 0.000000215 0.000000145 16 6 -0.000000382 0.000000243 0.000000070 17 6 -0.000000567 0.000000025 0.000000106 18 6 -0.000000571 0.000000232 0.000000224 19 6 -0.000000271 0.000000363 0.000000414 20 6 -0.000000550 0.000000037 0.000000010 21 6 -0.000000089 -0.000000012 0.000000012 22 6 0.000000094 0.000000083 -0.000000116 23 6 0.000000310 -0.000000134 -0.000000068 24 6 0.000000294 -0.000000193 -0.000000032 25 6 0.000000423 -0.000000292 0.000000123 26 6 0.000000584 -0.000000347 0.000000027 27 6 0.000000671 -0.000000312 0.000000200 28 6 0.000000668 -0.000000413 0.000000250 29 6 0.000000511 -0.000000384 0.000000305 30 6 0.000000411 -0.000000270 0.000000209 31 6 0.000000841 -0.000000614 0.000000031 32 1 -0.000000669 0.000000461 -0.000000315 33 1 -0.000000289 0.000000322 -0.000000402 34 1 -0.000000362 0.000000215 0.000000062 35 1 -0.000000656 0.000000243 0.000000374 36 1 -0.000000053 0.000000001 -0.000000007 37 1 0.000000398 -0.000000157 -0.000000139 38 1 0.000000598 -0.000000284 -0.000000014 39 1 0.000000809 -0.000000429 0.000000042 40 1 0.000000527 -0.000000425 0.000000293 41 1 0.000000309 -0.000000236 0.000000189 42 1 -0.000000205 0.000000149 -0.000000210 43 1 -0.000000160 0.000000182 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000883 RMS 0.000000338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000043 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 61 DE= 1.36D-12 DEPred=-5.26D-12 R=-2.60D-01 Trust test=-2.60D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00085 0.00356 0.00420 0.00452 0.00864 Eigenvalues --- 0.01241 0.01470 0.01488 0.01623 0.01739 Eigenvalues --- 0.01762 0.01831 0.01959 0.02006 0.02016 Eigenvalues --- 0.02020 0.02059 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02172 0.02248 Eigenvalues --- 0.02297 0.02313 0.02405 0.02426 0.02451 Eigenvalues --- 0.02553 0.03855 0.04436 0.04612 0.04946 Eigenvalues --- 0.05510 0.06284 0.06363 0.07085 0.07680 Eigenvalues --- 0.07860 0.08018 0.09510 0.12712 0.13162 Eigenvalues --- 0.15369 0.15542 0.15766 0.15904 0.15995 Eigenvalues --- 0.15996 0.16006 0.16008 0.16027 0.16167 Eigenvalues --- 0.16283 0.17292 0.19127 0.19820 0.22047 Eigenvalues --- 0.22645 0.22801 0.23077 0.23290 0.23747 Eigenvalues --- 0.23963 0.24282 0.24464 0.24584 0.24918 Eigenvalues --- 0.25052 0.25139 0.25446 0.25778 0.25955 Eigenvalues --- 0.26334 0.28129 0.31204 0.32865 0.33700 Eigenvalues --- 0.34431 0.34734 0.35051 0.35152 0.35313 Eigenvalues --- 0.35380 0.35402 0.35477 0.35572 0.35673 Eigenvalues --- 0.35961 0.35982 0.36498 0.36743 0.39159 Eigenvalues --- 0.39250 0.39849 0.40478 0.41774 0.41930 Eigenvalues --- 0.42371 0.43161 0.44164 0.44327 0.44996 Eigenvalues --- 0.45178 0.45907 0.46101 0.46130 0.48556 Eigenvalues --- 0.48988 0.49752 0.50625 0.50868 0.51071 Eigenvalues --- 0.52355 0.53204 0.54121 0.54725 0.55659 Eigenvalues --- 0.58740 0.64759 1.25572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.88268388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.50173075D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 -0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 -0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 -0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12059 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10256 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03707 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00001 -0.00001 3.13372 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01038 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00001 0.00001 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91756 0.00000 0.00000 0.00001 0.00001 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25802 0.00000 0.00000 0.00001 0.00001 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00001 0.00001 0.00490 D79 -3.08541 0.00000 0.00000 0.00008 0.00008 -3.08533 D80 0.05600 0.00000 0.00000 0.00008 0.00008 0.05608 D81 0.06650 0.00000 0.00000 0.00008 0.00008 0.06659 D82 -3.07527 0.00000 0.00000 0.00008 0.00008 -3.07519 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00001 0.00001 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00001 -0.00001 3.13561 D94 -0.00415 -0.00000 0.00000 -0.00001 -0.00001 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.356131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176947 5.324438 7.730518 2 9 0 -0.345251 7.440257 1.384813 3 9 0 2.915208 10.183506 4.809109 4 8 0 2.686206 5.923074 5.016023 5 1 0 1.735570 5.738103 4.988322 6 7 0 5.237212 6.058936 1.638490 7 7 0 4.965539 8.136524 2.516592 8 7 0 4.761333 7.181329 3.468199 9 7 0 1.864876 7.709847 8.758799 10 7 0 -0.067458 9.173209 15.990911 11 6 0 5.246105 7.410399 1.445893 12 6 0 4.925248 5.954673 2.919463 13 6 0 4.394419 7.546033 4.821063 14 6 0 2.881236 7.326785 5.120911 15 6 0 1.987800 8.114020 4.088867 16 6 0 1.181341 7.416935 3.179034 17 6 0 0.431730 8.130419 2.250209 18 6 0 0.407736 9.530778 2.237846 19 6 0 1.238088 10.190915 3.119453 20 6 0 2.023812 9.509813 4.007008 21 6 0 2.526954 7.837113 6.468036 22 6 0 2.183641 7.112162 7.598608 23 6 0 1.746367 5.482863 9.371887 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077187 6.425038 12.171950 27 6 0 0.734213 6.899689 13.431093 28 6 0 0.574092 8.280095 13.638616 29 6 0 0.763062 9.173588 12.570387 30 6 0 1.105548 8.688933 11.315390 31 6 0 0.220108 8.773630 14.936601 32 1 0 5.471139 7.870669 0.493742 33 1 0 4.806388 5.042276 3.484523 34 1 0 1.164847 6.335421 3.135098 35 1 0 -0.299282 10.040443 1.586038 36 1 0 2.527814 8.913273 6.597166 37 1 0 1.593135 4.604663 9.982462 38 1 0 1.200905 5.356294 12.036553 39 1 0 0.591022 6.210125 14.255384 40 1 0 0.640023 10.238922 12.730604 41 1 0 1.252161 9.372721 10.488035 42 1 0 4.647679 8.595005 4.955577 43 1 0 4.965726 6.936637 5.525703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148856 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967622 4.271596 0.000000 5 H 2.808126 4.495822 4.602746 0.968861 0.000000 6 N 6.856932 5.756413 5.697070 4.234833 4.856521 7 N 6.547450 5.474505 3.694540 4.042509 4.721713 8 N 5.319254 5.521299 3.770847 2.878388 3.680885 9 N 2.616281 7.702792 4.777262 4.227944 4.256876 10 N 9.385333 14.711165 11.616785 11.772604 11.666526 11 C 7.298457 5.591770 4.943120 4.638000 5.260155 12 C 5.576434 5.686850 5.049163 3.067551 3.808034 13 C 4.279906 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107424 2.355898 3.649295 2.805489 2.529658 17 C 6.399460 1.352381 4.114705 4.195803 3.862698 18 C 7.140927 2.380112 3.650323 5.091681 4.869563 19 C 6.769488 3.616913 2.380698 4.889631 4.854657 20 C 5.604047 4.095294 1.375433 3.784386 3.907923 21 C 2.833708 5.852026 2.899713 2.407747 2.687320 22 C 1.792596 6.716710 4.213033 2.887256 2.983689 23 C 1.704285 8.485258 6.654410 4.477793 4.391003 24 C 2.575613 8.616098 6.109847 4.933609 4.885112 25 C 4.012640 9.845492 7.107092 6.396307 6.324686 26 C 4.706072 10.927778 8.468520 7.351749 7.246369 27 C 6.087647 12.106622 9.480443 8.693529 8.580931 28 C 6.797843 12.316907 9.330808 9.185079 9.090563 29 C 6.343450 11.373208 8.117210 8.445871 8.380695 30 C 5.031801 10.113375 6.916668 7.059070 7.009716 31 C 8.225192 13.628957 10.574375 10.612501 10.510914 32 H 8.349008 5.899971 5.523078 5.656855 6.221219 33 H 5.002205 6.057927 5.635898 2.759795 3.489342 34 H 4.812932 2.562139 4.546849 2.454066 2.029027 35 H 8.131854 2.608366 4.554295 6.134384 5.850324 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258374 7.722366 5.253430 5.123125 38 H 4.415383 10.963260 8.858711 7.198278 7.078786 39 H 6.772996 12.963079 10.508173 9.478290 9.349398 40 H 7.177405 11.727329 8.241942 9.073487 9.022224 41 H 4.984749 9.442182 5.972713 6.625667 6.609915 42 H 4.949891 6.246051 2.355046 3.315154 4.079625 43 H 3.903548 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049655 6.982930 6.054687 0.000000 10 N 15.615063 14.420924 13.568461 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822342 14.357885 13 C 3.612551 2.446517 1.448404 4.683074 12.137609 14 C 4.391505 3.432561 2.507464 3.796571 11.413193 15 C 4.559209 3.367415 2.991258 4.689001 12.124547 16 C 4.546155 3.908554 3.599370 5.629102 12.991851 17 C 5.268576 4.541632 4.596709 6.677764 13.789253 18 C 5.978022 4.774432 5.097791 6.925451 13.765917 19 C 5.937970 4.298587 4.646771 6.192801 12.977465 20 C 5.276776 3.572257 3.634030 5.083764 12.169661 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779129 5.883466 4.869247 1.343458 8.930067 23 C 8.504309 8.024964 6.843123 2.312873 7.792310 24 C 8.910693 8.072547 7.028156 1.347992 6.880270 25 C 10.333883 9.380046 8.391952 2.446206 5.404211 26 C 11.331091 10.548669 9.481572 3.731058 4.842222 27 C 12.651061 11.771160 10.749710 4.874945 3.516282 28 C 13.064503 11.958463 11.053400 5.079756 2.596638 29 C 12.215787 10.946009 10.139285 4.229035 3.519907 30 C 10.845732 9.624112 8.787266 2.841011 4.844685 31 C 14.469992 13.310960 12.437138 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602000 14.043814 34 H 4.347463 4.251092 3.709613 5.831389 13.222842 35 H 6.819671 5.675313 6.109573 7.846257 14.432817 36 H 6.330604 4.816319 4.216476 2.561323 9.749125 37 H 9.220416 8.921119 7.688453 3.348636 7.728560 38 H 11.176099 10.608102 9.456432 4.089468 5.640437 39 H 13.446038 12.674646 11.605951 5.838178 3.496500 40 H 12.713827 11.289650 10.588966 4.865359 3.502268 41 H 10.255547 8.880387 8.148287 2.476051 5.662406 42 H 4.216902 2.501977 2.055162 4.794996 12.014385 43 H 3.994307 3.239519 2.082060 4.545990 11.826063 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418838 4.027707 3.610650 2.582374 1.401463 17 C 4.933920 5.037208 4.759590 3.858346 2.408793 18 C 5.341630 5.801813 5.148384 4.391793 2.816040 19 C 5.157158 5.619687 4.455704 3.861218 2.411498 20 C 4.620609 4.715941 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455160 22 C 6.879211 5.545322 3.576387 2.582961 3.655182 23 C 8.876088 7.208444 5.654984 4.770616 5.906909 24 C 9.076188 7.634021 5.697121 4.821062 5.816158 25 C 10.439632 9.060365 7.015972 6.190125 7.090585 26 C 11.549854 10.031817 8.142248 7.333819 8.307714 27 C 12.816513 11.355712 9.378032 8.593675 9.503855 28 C 13.086122 11.800017 9.637582 8.875980 9.655250 29 C 12.122743 10.992068 8.711356 7.961912 8.634747 30 C 10.778953 9.620700 7.368797 6.586356 7.302844 31 C 14.460922 13.209712 11.011630 10.272426 11.010594 32 H 1.081240 3.138974 4.471065 5.330488 5.011765 33 H 3.155530 1.079764 2.867901 3.406311 4.212515 34 H 4.545950 3.785773 3.839035 2.805753 2.179528 35 H 6.139063 6.765149 6.222403 5.474939 3.899488 36 H 6.015260 5.294006 2.916865 2.195718 2.687375 37 H 9.699967 7.925368 6.568020 5.718726 6.870648 38 H 11.521505 9.866617 8.188821 7.384610 8.449259 39 H 13.681868 12.138941 10.259478 9.483175 10.437139 40 H 12.512443 11.531540 9.160130 8.450503 9.000629 41 H 10.077829 9.080634 6.732396 5.970407 6.563143 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718692 5.025344 4.291219 3.017902 22 C 4.542040 5.719389 6.143395 5.516849 4.321327 23 C 6.512397 7.710779 8.310962 7.843279 6.713809 24 C 6.611920 7.705115 8.076173 7.444846 6.350596 25 C 7.918788 8.923532 9.173254 8.481613 7.461719 26 C 9.048052 10.087908 10.429775 9.805887 8.779420 27 C 10.274832 11.252482 11.502955 10.835865 9.863528 28 C 10.512690 11.390280 11.470372 10.711905 9.817422 29 C 9.563383 10.378056 10.344817 9.517392 8.662217 30 C 8.235533 9.107330 9.143163 8.333480 7.411444 31 C 11.874552 12.704450 12.722691 11.945291 11.101862 32 H 5.081244 5.343060 5.606773 5.495145 5.187860 33 H 4.344341 5.495252 6.406949 6.274912 5.289103 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373268 8.577152 9.254774 8.856250 7.742870 38 H 9.094079 10.200977 10.680360 10.143452 9.077582 39 H 11.157526 12.158829 12.469224 11.843747 10.861402 40 H 9.974423 10.692420 10.519191 9.629860 8.862708 41 H 7.566479 8.371272 8.294797 7.413882 6.528243 42 H 4.069330 5.030813 5.122386 4.188506 2.936211 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052307 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122776 4.178870 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642640 5.716692 4.240630 32 H 6.660446 7.865247 9.919526 10.075919 11.420019 33 H 4.680628 5.299899 6.649729 7.247975 8.695845 34 H 3.901139 4.643726 6.321594 6.648674 8.021573 35 H 6.056085 7.133774 9.250711 8.982394 10.017964 36 H 1.083879 2.089340 4.480786 3.885765 4.940462 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238691 4.872802 2.722866 2.752466 2.168749 39 H 8.187656 6.903823 5.070728 4.664785 3.412141 40 H 6.967708 6.204575 5.926641 4.637591 3.412105 41 H 4.488160 3.785045 4.076889 2.677504 2.150975 42 H 2.712823 3.905883 6.132441 5.934984 7.127301 43 H 2.765223 3.473866 5.222151 5.384242 6.697781 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560940 13.811456 14.033403 13.027239 11.697692 33 H 9.554599 10.907192 11.467406 10.768897 9.397701 34 H 9.037721 10.320433 10.698347 9.861100 8.512327 35 H 11.270641 12.297877 12.211726 11.069595 9.922722 36 H 6.274858 7.346705 7.334845 6.233898 4.933031 37 H 2.893757 4.230597 5.283438 5.316150 4.323852 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338658 9.488081 9.596272 8.567984 7.280297 43 H 7.717193 8.966730 9.322590 8.502582 7.175791 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888253 4.169710 0.000000 34 H 12.087716 5.279953 3.880096 0.000000 35 H 13.420586 6.260893 7.392820 4.274395 0.000000 36 H 8.653969 6.855799 5.464894 4.526468 5.862968 37 H 6.618836 10.758323 7.262211 7.075686 10.179827 38 H 4.588075 12.561588 9.286298 8.955216 11.550112 39 H 2.678282 14.695433 11.625172 11.135786 13.265606 40 H 2.681387 13.367464 11.395338 10.372390 11.185840 41 H 4.605842 10.951796 8.968526 7.956035 9.060816 42 H 10.920446 4.594640 3.848516 4.533209 6.157556 43 H 10.698619 5.142810 2.789339 4.530246 7.271511 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633228 2.222180 0.000000 39 H 8.349040 4.673286 2.454424 0.000000 40 H 6.552874 6.340787 4.963503 4.307965 0.000000 41 H 4.120345 4.806895 4.304907 4.963067 2.480752 42 H 2.699988 7.107928 8.515265 10.422597 8.900270 43 H 3.316404 6.056003 7.685215 9.791485 9.029251 41 42 43 41 H 0.000000 42 H 6.537773 0.000000 43 H 6.659565 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876480503 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000072 0.000042 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 955. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3030 2940. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 955. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2870 1385. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000155 -0.000000041 -0.000000163 2 9 -0.000000552 0.000000257 0.000000252 3 9 -0.000000314 0.000000113 0.000000059 4 8 -0.000000162 0.000000133 -0.000000142 5 1 -0.000000135 0.000000107 -0.000000068 6 7 -0.000000470 0.000000351 -0.000000426 7 7 -0.000000478 0.000000307 -0.000000251 8 7 -0.000000311 0.000000272 -0.000000329 9 7 0.000000193 -0.000000129 -0.000000034 10 7 0.000000898 -0.000000568 0.000000344 11 6 -0.000000578 0.000000433 -0.000000310 12 6 -0.000000402 0.000000326 -0.000000344 13 6 -0.000000239 0.000000160 -0.000000242 14 6 -0.000000165 0.000000137 -0.000000058 15 6 -0.000000309 0.000000127 0.000000061 16 6 -0.000000372 0.000000219 0.000000092 17 6 -0.000000494 0.000000219 0.000000201 18 6 -0.000000528 0.000000208 0.000000306 19 6 -0.000000484 0.000000203 0.000000227 20 6 -0.000000284 0.000000178 0.000000144 21 6 -0.000000060 0.000000035 -0.000000055 22 6 0.000000062 -0.000000018 0.000000019 23 6 0.000000308 -0.000000155 -0.000000101 24 6 0.000000322 -0.000000135 0.000000056 25 6 0.000000431 -0.000000238 0.000000066 26 6 0.000000569 -0.000000341 0.000000043 27 6 0.000000665 -0.000000346 0.000000145 28 6 0.000000676 -0.000000419 0.000000229 29 6 0.000000540 -0.000000384 0.000000289 30 6 0.000000433 -0.000000290 0.000000165 31 6 0.000000796 -0.000000546 0.000000183 32 1 -0.000000664 0.000000452 -0.000000332 33 1 -0.000000288 0.000000258 -0.000000411 34 1 -0.000000364 0.000000186 0.000000035 35 1 -0.000000613 0.000000236 0.000000400 36 1 -0.000000063 0.000000017 0.000000043 37 1 0.000000392 -0.000000228 -0.000000098 38 1 0.000000575 -0.000000333 -0.000000036 39 1 0.000000791 -0.000000462 0.000000072 40 1 0.000000536 -0.000000386 0.000000302 41 1 0.000000328 -0.000000232 0.000000189 42 1 -0.000000220 0.000000169 -0.000000197 43 1 -0.000000122 0.000000149 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000898 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000015 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 62 DE= 0.00D+00 DEPred=-1.36D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00085 0.00365 0.00414 0.00447 0.00871 Eigenvalues --- 0.01239 0.01470 0.01489 0.01622 0.01739 Eigenvalues --- 0.01762 0.01832 0.01959 0.02012 0.02018 Eigenvalues --- 0.02028 0.02064 0.02084 0.02090 0.02127 Eigenvalues --- 0.02136 0.02139 0.02161 0.02172 0.02250 Eigenvalues --- 0.02285 0.02315 0.02404 0.02427 0.02452 Eigenvalues --- 0.02552 0.03850 0.04444 0.04612 0.04947 Eigenvalues --- 0.05510 0.06327 0.06368 0.07097 0.07688 Eigenvalues --- 0.07843 0.08018 0.09529 0.12709 0.13131 Eigenvalues --- 0.15379 0.15524 0.15793 0.15905 0.15995 Eigenvalues --- 0.15998 0.16006 0.16009 0.16032 0.16165 Eigenvalues --- 0.16283 0.17274 0.19119 0.19826 0.22054 Eigenvalues --- 0.22721 0.22821 0.23100 0.23274 0.23755 Eigenvalues --- 0.23958 0.24281 0.24485 0.24578 0.24914 Eigenvalues --- 0.25052 0.25149 0.25447 0.25777 0.25928 Eigenvalues --- 0.26382 0.28126 0.31268 0.32941 0.33680 Eigenvalues --- 0.34434 0.34741 0.35052 0.35161 0.35316 Eigenvalues --- 0.35383 0.35402 0.35479 0.35573 0.35690 Eigenvalues --- 0.35958 0.35981 0.36541 0.36741 0.39182 Eigenvalues --- 0.39293 0.39849 0.40479 0.41787 0.41934 Eigenvalues --- 0.42337 0.43069 0.44171 0.44344 0.45003 Eigenvalues --- 0.45171 0.45907 0.46098 0.46130 0.48536 Eigenvalues --- 0.48995 0.49765 0.50631 0.50893 0.51102 Eigenvalues --- 0.52357 0.53212 0.54140 0.54714 0.55664 Eigenvalues --- 0.58772 0.64815 1.25584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.21550110D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.51100149D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 -0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 -0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 -0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79791 -0.00000 0.00000 -0.00000 -0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06636 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91755 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25803 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 0.00000 0.00000 -0.00000 -0.00000 3.05728 D55 0.05675 -0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00000 -0.00000 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08533 -0.00000 0.00000 -0.00004 -0.00004 -3.08537 D80 0.05608 -0.00000 0.00000 -0.00004 -0.00004 0.05604 D81 0.06659 -0.00000 0.00000 -0.00004 -0.00004 0.06655 D82 -3.07519 -0.00000 0.00000 -0.00004 -0.00004 -3.07523 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13561 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.348944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176958 5.324438 7.730521 2 9 0 -0.345255 7.440235 1.384822 3 9 0 2.915197 10.183506 4.809107 4 8 0 2.686219 5.923073 5.016026 5 1 0 1.735584 5.738097 4.988325 6 7 0 5.237213 6.058950 1.638485 7 7 0 4.965533 8.136537 2.516588 8 7 0 4.761335 7.181340 3.468195 9 7 0 1.864880 7.709846 8.758799 10 7 0 -0.067461 9.173214 15.990908 11 6 0 5.246100 7.410413 1.445888 12 6 0 4.925253 5.954685 2.919457 13 6 0 4.394422 7.546040 4.821060 14 6 0 2.881242 7.326785 5.120912 15 6 0 1.987799 8.114014 4.088869 16 6 0 1.181342 7.416923 3.179039 17 6 0 0.431724 8.130402 2.250216 18 6 0 0.407723 9.530761 2.237851 19 6 0 1.238073 10.190904 3.119455 20 6 0 2.023803 9.509807 4.007009 21 6 0 2.526959 7.837113 6.468037 22 6 0 2.183647 7.112162 7.598610 23 6 0 1.746375 5.482862 9.371889 24 6 0 1.628280 6.826752 9.749378 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077140 6.425036 12.171940 27 6 0 0.734165 6.899688 13.431082 28 6 0 0.574090 8.280098 13.638614 29 6 0 0.763106 9.173593 12.570396 30 6 0 1.105592 8.688937 11.315399 31 6 0 0.220105 8.773634 14.936599 32 1 0 5.471129 7.870686 0.493737 33 1 0 4.806400 5.042287 3.484518 34 1 0 1.164854 6.335409 3.135104 35 1 0 -0.299300 10.040422 1.586045 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593148 4.604662 9.982464 38 1 0 1.200819 5.356288 12.036535 39 1 0 0.590937 6.210122 14.255365 40 1 0 0.640102 10.238930 12.730619 41 1 0 1.252241 9.372726 10.488052 42 1 0 4.647677 8.595014 4.955575 43 1 0 4.965734 6.936647 5.525699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148850 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271596 0.000000 5 H 2.808125 4.495820 4.602746 0.968861 0.000000 6 N 6.856937 5.756409 5.697066 4.234834 4.856520 7 N 6.547453 5.474505 3.694537 4.042510 4.721713 8 N 5.319258 5.521298 3.770845 2.878389 3.680885 9 N 2.616280 7.702787 4.777261 4.227944 4.256876 10 N 9.385334 14.711157 11.616782 11.772604 11.666527 11 C 7.298461 5.591768 4.943116 4.638002 5.260155 12 C 5.576439 5.686846 5.049161 3.067552 3.808033 13 C 4.279909 5.855209 3.023983 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591203 3.634418 2.379413 2.479442 2.552962 16 C 5.107419 2.355898 3.649295 2.805489 2.529655 17 C 6.399455 1.352381 4.114705 4.195802 3.862695 18 C 7.140922 2.380112 3.650323 5.091681 4.869560 19 C 6.769484 3.616913 2.380698 4.889631 4.854655 20 C 5.604045 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687321 22 C 1.792596 6.716706 4.213033 2.887256 2.983690 23 C 1.704285 8.485249 6.654410 4.477793 4.391001 24 C 2.575613 8.616090 6.109847 4.933609 4.885112 25 C 4.012640 9.845484 7.107091 6.396307 6.324685 26 C 4.706072 10.927751 8.468522 7.351748 7.246362 27 C 6.087648 12.106598 9.480443 8.693529 8.580925 28 C 6.797844 12.316899 9.330806 9.185079 9.090564 29 C 6.343450 11.373217 8.117205 8.445872 8.380701 30 C 5.031802 10.113386 6.916664 7.059071 7.009723 31 C 8.225192 13.628949 10.574373 10.612501 10.510915 32 H 8.349011 5.899970 5.523074 5.656856 6.221218 33 H 5.002211 6.057922 5.635896 2.759795 3.489341 34 H 4.812928 2.562139 4.546849 2.454066 2.029024 35 H 8.131848 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131306 2.227267 3.386206 3.646607 37 H 2.435192 9.258366 7.722366 5.253429 5.123123 38 H 4.415384 10.963219 8.858716 7.198278 7.078773 39 H 6.772996 12.963044 10.508175 9.478290 9.349388 40 H 7.177405 11.727350 8.241935 9.073487 9.022234 41 H 4.984749 9.442209 5.972705 6.625668 6.609929 42 H 4.949894 6.246052 2.355047 3.315154 4.079625 43 H 3.903554 6.753301 3.906443 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982930 6.054689 0.000000 10 N 15.615066 14.420923 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822345 14.357888 13 C 3.612551 2.446517 1.448404 4.683076 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559206 3.367413 2.991256 4.688999 12.124543 16 C 4.546152 3.908553 3.599369 5.629099 12.991846 17 C 5.268572 4.541631 4.596707 6.677759 13.789245 18 C 5.978017 4.774431 5.097790 6.925446 13.765908 19 C 5.937966 4.298585 4.646769 6.192797 12.977458 20 C 5.276772 3.572254 3.634028 5.083762 12.169656 21 C 5.816521 4.652982 3.797568 2.387915 9.959983 22 C 6.779131 5.883466 4.869249 1.343458 8.930067 23 C 8.504315 8.024968 6.843128 2.312873 7.792312 24 C 8.910697 8.072549 7.028160 1.347992 6.880270 25 C 10.333887 9.380047 8.391955 2.446205 5.404211 26 C 11.331104 10.548680 9.481585 3.731059 4.842222 27 C 12.651072 11.771170 10.749722 4.874945 3.516282 28 C 13.064507 11.958463 11.053403 5.079756 2.596638 29 C 12.215782 10.946000 10.139278 4.229034 3.519907 30 C 10.845727 9.624103 8.787258 2.841010 4.844684 31 C 14.469994 13.310960 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508630 33 H 2.151057 3.246012 2.139590 6.602004 14.043820 34 H 4.347461 4.251093 3.709612 5.831386 13.222838 35 H 6.819666 5.675312 6.109572 7.846252 14.432806 36 H 6.330602 4.816317 4.216475 2.561322 9.749123 37 H 9.220421 8.921122 7.688457 3.348636 7.728563 38 H 11.176121 10.608122 9.456455 4.089470 5.640437 39 H 13.446055 12.674661 11.605968 5.838179 3.496500 40 H 12.713816 11.289634 10.588953 4.865357 3.502268 41 H 10.255534 8.880369 8.148270 2.476048 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014384 43 H 3.994307 3.239519 2.082060 4.545995 11.826068 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254048 3.828689 2.578862 1.575780 0.000000 16 C 4.418836 4.027704 3.610650 2.582374 1.401463 17 C 4.933917 5.037205 4.759590 3.858346 2.408793 18 C 5.341626 5.801809 5.148384 4.391793 2.816040 19 C 5.157153 5.619683 4.455704 3.861218 2.411498 20 C 4.620605 4.715938 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545324 3.576389 2.582961 3.655181 23 C 8.876092 7.208450 5.654988 4.770616 5.906906 24 C 9.076190 7.634026 5.697125 4.821063 5.816155 25 C 10.439635 9.060370 7.015976 6.190125 7.090581 26 C 11.549865 10.031831 8.142263 7.333821 8.307706 27 C 12.816523 11.355725 9.378044 8.593676 9.503848 28 C 13.086122 11.800021 9.637584 8.875979 9.655247 29 C 12.122735 10.992063 8.711348 7.961910 8.634748 30 C 10.778946 9.620695 7.368789 6.586353 7.302846 31 C 14.460923 13.209716 11.011632 10.272426 11.010590 32 H 1.081240 3.138974 4.471065 5.330487 5.011763 33 H 3.155530 1.079764 2.867901 3.406311 4.212512 34 H 4.545949 3.785771 3.839035 2.805753 2.179528 35 H 6.139059 6.765145 6.222403 5.474939 3.899487 36 H 6.015258 5.294005 2.916864 2.195718 2.687376 37 H 9.699971 7.925374 6.568024 5.718726 6.870645 38 H 11.521525 9.866641 8.188846 7.384614 8.449248 39 H 13.681883 12.138959 10.259497 9.483177 10.437129 40 H 12.512429 11.531530 9.160115 8.450499 9.000634 41 H 10.077813 9.080620 6.732376 5.970403 6.563151 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542037 5.719385 6.143392 5.516846 4.321326 23 C 6.512391 7.710772 8.310954 7.843274 6.713806 24 C 6.611914 7.705108 8.076166 7.444841 6.350593 25 C 7.918782 8.923525 9.173246 8.481607 7.461715 26 C 9.048036 10.087886 10.429754 9.805872 8.779413 27 C 10.274817 11.252461 11.502935 10.835851 9.863521 28 C 10.512685 11.390272 11.470363 10.711898 9.817417 29 C 9.563388 10.378062 10.344822 9.517394 8.662217 30 C 8.235539 9.107338 9.143170 8.333483 7.411444 31 C 11.874546 12.704442 12.722682 11.945283 11.101857 32 H 5.081242 5.343058 5.606770 5.495140 5.187856 33 H 4.344337 5.495247 6.406944 6.274909 5.289100 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889015 4.886688 3.923042 2.705329 37 H 7.373262 8.577145 9.254767 8.856244 7.742867 38 H 9.094055 10.200944 10.680329 10.143432 9.077573 39 H 11.157505 12.158800 12.469195 11.843727 10.861392 40 H 9.974435 10.692435 10.519205 9.629867 8.862710 41 H 7.566496 8.371294 8.294818 7.413895 6.528248 42 H 4.069331 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052309 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234857 4.283653 2.807575 29 C 6.491236 5.566515 4.981843 3.770189 2.428846 30 C 5.122773 4.178869 3.803518 2.488645 1.405704 31 C 8.826958 7.775736 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919530 10.075921 11.420020 33 H 4.680629 5.299903 6.649736 7.247982 8.695852 34 H 3.901139 4.643724 6.321588 6.648669 8.021568 35 H 6.056084 7.133770 9.250703 8.982386 10.017954 36 H 1.083879 2.089339 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238695 4.872805 2.722865 2.752467 2.168749 39 H 8.187658 6.903824 5.070728 4.664785 3.412141 40 H 6.967704 6.204574 5.926643 4.637591 3.412105 41 H 4.488156 3.785043 4.076890 2.677504 2.150975 42 H 2.712822 3.905884 6.132444 5.934986 7.127304 43 H 2.765224 3.473870 5.222159 5.384250 6.697788 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431514 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560950 13.811464 14.033403 13.027231 11.697684 33 H 9.554616 10.907207 11.467412 10.768895 9.397698 34 H 9.037706 10.320419 10.698343 9.861106 8.512334 35 H 11.270616 12.297852 12.211715 11.069601 9.922730 36 H 6.274860 7.346706 7.334844 6.233894 4.933027 37 H 2.893757 4.230598 5.283440 5.316154 4.323855 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338673 9.488094 9.596273 8.567972 7.280285 43 H 7.717217 8.966751 9.322596 8.502574 7.175781 31 32 33 34 35 31 C 0.000000 32 H 15.394312 0.000000 33 H 12.888259 4.169710 0.000000 34 H 12.087712 5.279953 3.880092 0.000000 35 H 13.420575 6.260890 7.392816 4.274395 0.000000 36 H 8.653968 6.855796 5.464893 4.526469 5.862968 37 H 6.618839 10.758327 7.262218 7.075681 10.179819 38 H 4.588075 12.561606 9.286324 8.955191 11.550074 39 H 2.678282 14.695446 11.625193 11.135765 13.265571 40 H 2.681387 13.367449 11.395330 10.372403 11.185858 41 H 4.605842 10.951780 8.968515 7.956053 9.060841 42 H 10.920446 4.594640 3.848516 4.533210 6.157558 43 H 10.698624 5.142810 2.789339 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633233 2.222177 0.000000 39 H 8.349042 4.673286 2.454423 0.000000 40 H 6.552867 6.340791 4.963502 4.307965 0.000000 41 H 4.120337 4.806899 4.304907 4.963067 2.480752 42 H 2.699986 7.107931 8.515291 10.422617 8.900249 43 H 3.316404 6.056010 7.685253 9.791514 9.029233 41 42 43 41 H 0.000000 42 H 6.537747 0.000000 43 H 6.659540 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878641765 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000036 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2851. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3360 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 99. Iteration 1 A^-1*A deviation from orthogonality is 3.95D-15 for 1969 1852. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000138 -0.000000060 -0.000000099 2 9 -0.000000565 0.000000250 0.000000244 3 9 -0.000000227 0.000000159 0.000000100 4 8 -0.000000201 0.000000094 -0.000000148 5 1 -0.000000093 0.000000105 -0.000000056 6 7 -0.000000518 0.000000397 -0.000000392 7 7 -0.000000437 0.000000294 -0.000000287 8 7 -0.000000376 0.000000273 -0.000000220 9 7 0.000000196 -0.000000112 0.000000048 10 7 0.000000891 -0.000000568 0.000000347 11 6 -0.000000553 0.000000405 -0.000000363 12 6 -0.000000322 0.000000287 -0.000000429 13 6 -0.000000247 0.000000154 -0.000000231 14 6 -0.000000162 0.000000194 -0.000000094 15 6 -0.000000297 0.000000148 0.000000065 16 6 -0.000000366 0.000000230 0.000000094 17 6 -0.000000504 0.000000208 0.000000191 18 6 -0.000000519 0.000000234 0.000000287 19 6 -0.000000435 0.000000192 0.000000252 20 6 -0.000000450 0.000000115 0.000000095 21 6 -0.000000048 -0.000000001 -0.000000060 22 6 0.000000082 -0.000000012 -0.000000061 23 6 0.000000309 -0.000000143 -0.000000069 24 6 0.000000281 -0.000000215 0.000000036 25 6 0.000000437 -0.000000277 0.000000097 26 6 0.000000582 -0.000000338 0.000000011 27 6 0.000000695 -0.000000418 0.000000125 28 6 0.000000672 -0.000000423 0.000000234 29 6 0.000000531 -0.000000338 0.000000227 30 6 0.000000429 -0.000000298 0.000000158 31 6 0.000000790 -0.000000525 0.000000238 32 1 -0.000000669 0.000000452 -0.000000317 33 1 -0.000000290 0.000000274 -0.000000400 34 1 -0.000000362 0.000000205 0.000000040 35 1 -0.000000615 0.000000230 0.000000402 36 1 -0.000000061 0.000000036 0.000000028 37 1 0.000000399 -0.000000177 -0.000000123 38 1 0.000000589 -0.000000303 -0.000000024 39 1 0.000000795 -0.000000456 0.000000079 40 1 0.000000526 -0.000000376 0.000000308 41 1 0.000000317 -0.000000226 0.000000189 42 1 -0.000000210 0.000000174 -0.000000203 43 1 -0.000000132 0.000000158 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000891 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000016 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 63 DE= -8.19D-12 DEPred=-3.35D-12 R= 2.44D+00 Trust test= 2.44D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00087 0.00358 0.00420 0.00452 0.00864 Eigenvalues --- 0.01240 0.01470 0.01488 0.01623 0.01739 Eigenvalues --- 0.01762 0.01831 0.01958 0.02010 0.02017 Eigenvalues --- 0.02023 0.02060 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02172 0.02249 Eigenvalues --- 0.02297 0.02314 0.02405 0.02426 0.02452 Eigenvalues --- 0.02552 0.03856 0.04442 0.04612 0.04946 Eigenvalues --- 0.05511 0.06308 0.06353 0.07088 0.07684 Eigenvalues --- 0.07856 0.08018 0.09517 0.12712 0.13153 Eigenvalues --- 0.15360 0.15530 0.15779 0.15905 0.15995 Eigenvalues --- 0.15997 0.16006 0.16009 0.16029 0.16168 Eigenvalues --- 0.16284 0.17296 0.19131 0.19807 0.22050 Eigenvalues --- 0.22669 0.22809 0.23085 0.23273 0.23749 Eigenvalues --- 0.23962 0.24285 0.24466 0.24581 0.24917 Eigenvalues --- 0.25052 0.25139 0.25456 0.25779 0.25969 Eigenvalues --- 0.26378 0.28141 0.31229 0.32904 0.33694 Eigenvalues --- 0.34431 0.34739 0.35053 0.35159 0.35315 Eigenvalues --- 0.35381 0.35402 0.35480 0.35572 0.35682 Eigenvalues --- 0.35961 0.35979 0.36498 0.36737 0.39179 Eigenvalues --- 0.39261 0.39870 0.40499 0.41777 0.41931 Eigenvalues --- 0.42345 0.43088 0.44163 0.44347 0.44999 Eigenvalues --- 0.45176 0.45895 0.46096 0.46129 0.48536 Eigenvalues --- 0.48999 0.49768 0.50638 0.50879 0.51081 Eigenvalues --- 0.52362 0.53246 0.54135 0.54728 0.55754 Eigenvalues --- 0.58759 0.64781 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.30597462D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.73478283D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 -0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 -0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09034 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06636 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25803 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05728 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00000 0.00000 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08537 0.00000 0.00000 0.00003 0.00003 -3.08534 D80 0.05604 0.00000 0.00000 0.00003 0.00003 0.05607 D81 0.06655 0.00000 0.00000 0.00003 0.00003 0.06658 D82 -3.07523 0.00000 0.00000 0.00003 0.00003 -3.07520 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.361637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176949 5.324438 7.730519 2 9 0 -0.345253 7.440253 1.384816 3 9 0 2.915207 10.183506 4.809109 4 8 0 2.686209 5.923074 5.016024 5 1 0 1.735573 5.738102 4.988322 6 7 0 5.237212 6.058938 1.638489 7 7 0 4.965537 8.136526 2.516590 8 7 0 4.761333 7.181331 3.468198 9 7 0 1.864877 7.709847 8.758799 10 7 0 -0.067459 9.173210 15.990910 11 6 0 5.246103 7.410401 1.445891 12 6 0 4.925250 5.954675 2.919462 13 6 0 4.394420 7.546034 4.821062 14 6 0 2.881238 7.326785 5.120911 15 6 0 1.987800 8.114019 4.088868 16 6 0 1.181341 7.416933 3.179036 17 6 0 0.431728 8.130416 2.250211 18 6 0 0.407733 9.530775 2.237849 19 6 0 1.238085 10.190913 3.119455 20 6 0 2.023810 9.509812 4.007009 21 6 0 2.526955 7.837113 6.468036 22 6 0 2.183642 7.112162 7.598609 23 6 0 1.746369 5.482863 9.371887 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077178 6.425038 12.171948 27 6 0 0.734204 6.899689 13.431091 28 6 0 0.574092 8.280096 13.638615 29 6 0 0.763070 9.173589 12.570388 30 6 0 1.105556 8.688934 11.315391 31 6 0 0.220107 8.773631 14.936601 32 1 0 5.471136 7.870672 0.493740 33 1 0 4.806392 5.042278 3.484523 34 1 0 1.164848 6.335419 3.135100 35 1 0 -0.299287 10.040440 1.586041 36 1 0 2.527815 8.913273 6.597167 37 1 0 1.593138 4.604663 9.982462 38 1 0 1.200889 5.356293 12.036550 39 1 0 0.591006 6.210125 14.255380 40 1 0 0.640037 10.238924 12.730606 41 1 0 1.252175 9.372722 10.488038 42 1 0 4.647679 8.595007 4.955576 43 1 0 4.965728 6.936639 5.525702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148854 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967622 4.271596 0.000000 5 H 2.808126 4.495822 4.602746 0.968861 0.000000 6 N 6.856933 5.756413 5.697070 4.234834 4.856521 7 N 6.547451 5.474504 3.694540 4.042508 4.721712 8 N 5.319255 5.521299 3.770846 2.878388 3.680885 9 N 2.616281 7.702790 4.777262 4.227944 4.256876 10 N 9.385333 14.711162 11.616784 11.772604 11.666526 11 C 7.298458 5.591769 4.943119 4.638000 5.260154 12 C 5.576435 5.686851 5.049163 3.067552 3.808034 13 C 4.279907 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107423 2.355898 3.649295 2.805489 2.529657 17 C 6.399459 1.352381 4.114705 4.195803 3.862697 18 C 7.140926 2.380112 3.650323 5.091681 4.869562 19 C 6.769487 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716708 4.213033 2.887256 2.983690 23 C 1.704285 8.485255 6.654410 4.477793 4.391003 24 C 2.575613 8.616095 6.109847 4.933609 4.885112 25 C 4.012640 9.845489 7.107092 6.396307 6.324686 26 C 4.706072 10.927772 8.468520 7.351749 7.246368 27 C 6.087647 12.106617 9.480443 8.693529 8.580930 28 C 6.797843 12.316904 9.330808 9.185079 9.090564 29 C 6.343450 11.373208 8.117209 8.445871 8.380696 30 C 5.031801 10.113376 6.916667 7.059070 7.009717 31 C 8.225192 13.628954 10.574375 10.612501 10.510914 32 H 8.349008 5.899970 5.523078 5.656854 6.221218 33 H 5.002206 6.057928 5.635898 2.759796 3.489343 34 H 4.812931 2.562139 4.546849 2.454067 2.029026 35 H 8.131852 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258372 7.722366 5.253430 5.123125 38 H 4.415384 10.963252 8.858712 7.198278 7.078784 39 H 6.772996 12.963072 10.508173 9.478290 9.349396 40 H 7.177405 11.727331 8.241940 9.073487 9.022226 41 H 4.984748 9.442185 5.972711 6.625667 6.609918 42 H 4.949892 6.246051 2.355046 3.315154 4.079625 43 H 3.903549 6.753301 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982930 6.054688 0.000000 10 N 15.615064 14.420924 13.568461 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822343 14.357886 13 C 3.612551 2.446517 1.448404 4.683075 12.137610 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559209 3.367414 2.991258 4.689000 12.124545 16 C 4.546155 3.908553 3.599370 5.629101 12.991849 17 C 5.268577 4.541632 4.596709 6.677762 13.789250 18 C 5.978022 4.774432 5.097792 6.925449 13.765913 19 C 5.937971 4.298587 4.646771 6.192799 12.977463 20 C 5.276776 3.572257 3.634030 5.083763 12.169659 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779129 5.883466 4.869247 1.343458 8.930067 23 C 8.504310 8.024965 6.843124 2.312873 7.792311 24 C 8.910694 8.072547 7.028157 1.347992 6.880270 25 C 10.333884 9.380046 8.391953 2.446206 5.404211 26 C 11.331093 10.548671 9.481574 3.731058 4.842222 27 C 12.651063 11.771162 10.749713 4.874945 3.516282 28 C 13.064504 11.958464 11.053401 5.079756 2.596638 29 C 12.215786 10.946008 10.139284 4.229035 3.519907 30 C 10.845732 9.624110 8.787264 2.841011 4.844685 31 C 14.469992 13.310960 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602001 14.043815 34 H 4.347463 4.251092 3.709613 5.831388 13.222840 35 H 6.819672 5.675313 6.109573 7.846255 14.432813 36 H 6.330603 4.816319 4.216476 2.561323 9.749125 37 H 9.220417 8.921120 7.688454 3.348636 7.728561 38 H 11.176103 10.608106 9.456436 4.089468 5.640437 39 H 13.446042 12.674649 11.605954 5.838178 3.496500 40 H 12.713825 11.289647 10.588964 4.865359 3.502268 41 H 10.255545 8.880384 8.148284 2.476050 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014385 43 H 3.994307 3.239519 2.082060 4.545992 11.826065 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418838 4.027707 3.610650 2.582374 1.401463 17 C 4.933919 5.037209 4.759590 3.858346 2.408793 18 C 5.341630 5.801813 5.148384 4.391793 2.816040 19 C 5.157158 5.619688 4.455704 3.861218 2.411498 20 C 4.620609 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576388 2.582961 3.655182 23 C 8.876089 7.208445 5.654985 4.770616 5.906908 24 C 9.076189 7.634023 5.697123 4.821063 5.816157 25 C 10.439633 9.060366 7.015973 6.190125 7.090584 26 C 11.549856 10.031820 8.142251 7.333819 8.307712 27 C 12.816516 11.355715 9.378035 8.593675 9.503853 28 C 13.086122 11.800018 9.637583 8.875979 9.655249 29 C 12.122742 10.992067 8.711355 7.961911 8.634747 30 C 10.778952 9.620700 7.368796 6.586355 7.302843 31 C 14.460923 13.209713 11.011631 10.272426 11.010592 32 H 1.081240 3.138974 4.471065 5.330487 5.011765 33 H 3.155530 1.079764 2.867901 3.406312 4.212515 34 H 4.545950 3.785774 3.839035 2.805753 2.179528 35 H 6.139063 6.765150 6.222403 5.474939 3.899487 36 H 6.015260 5.294006 2.916865 2.195718 2.687375 37 H 9.699968 7.925370 6.568021 5.718726 6.870647 38 H 11.521509 9.866622 8.188826 7.384611 8.449257 39 H 13.681871 12.138945 10.259482 9.483176 10.437137 40 H 12.512441 11.531539 9.160127 8.450502 9.000629 41 H 10.077826 9.080631 6.732392 5.970406 6.563144 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542039 5.719388 6.143394 5.516847 4.321326 23 C 6.512395 7.710777 8.310959 7.843277 6.713808 24 C 6.611918 7.705113 8.076171 7.444844 6.350595 25 C 7.918786 8.923530 9.173251 8.481611 7.461718 26 C 9.048049 10.087903 10.429770 9.805883 8.779418 27 C 10.274829 11.252477 11.502950 10.835861 9.863526 28 C 10.512688 11.390277 11.470369 10.711902 9.817420 29 C 9.563383 10.378056 10.344816 9.517391 8.662216 30 C 8.235533 9.107330 9.143163 8.333479 7.411443 31 C 11.874550 12.704447 12.722687 11.945288 11.101860 32 H 5.081243 5.343059 5.606773 5.495145 5.187860 33 H 4.344342 5.495253 6.406950 6.274913 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373266 8.577150 9.254772 8.856248 7.742869 38 H 9.094074 10.200970 10.680353 10.143447 9.077580 39 H 11.157522 12.158823 12.469217 11.843742 10.861399 40 H 9.974424 10.692421 10.519192 9.629859 8.862707 41 H 7.566481 8.371275 8.294799 7.413883 6.528243 42 H 4.069331 5.030813 5.122387 4.188507 2.936211 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178870 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642640 5.716692 4.240630 32 H 6.660446 7.865247 9.919527 10.075920 11.420019 33 H 4.680629 5.299900 6.649730 7.247977 8.695847 34 H 3.901139 4.643725 6.321592 6.648673 8.021572 35 H 6.056085 7.133772 9.250708 8.982391 10.017960 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238692 4.872803 2.722866 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926642 4.637591 3.412105 41 H 4.488159 3.785044 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132442 5.934985 7.127302 43 H 2.765223 3.473867 5.222153 5.384244 6.697783 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560942 13.811458 14.033404 13.027238 11.697691 33 H 9.554602 10.907195 11.467407 10.768897 9.397701 34 H 9.037718 10.320430 10.698346 9.861101 8.512327 35 H 11.270635 12.297870 12.211721 11.069594 9.922721 36 H 6.274859 7.346705 7.334845 6.233897 4.933031 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338661 9.488084 9.596273 8.567982 7.280296 43 H 7.717198 8.966735 9.322591 8.502581 7.175790 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888254 4.169710 0.000000 34 H 12.087714 5.279952 3.880097 0.000000 35 H 13.420581 6.260893 7.392821 4.274395 0.000000 36 H 8.653969 6.855798 5.464894 4.526468 5.862967 37 H 6.618837 10.758324 7.262212 7.075685 10.179824 38 H 4.588075 12.561591 9.286303 8.955211 11.550103 39 H 2.678282 14.695435 11.625176 11.135782 13.265598 40 H 2.681387 13.367461 11.395337 10.372392 11.185841 41 H 4.605842 10.951793 8.968524 7.956038 9.060818 42 H 10.920447 4.594641 3.848516 4.533209 6.157557 43 H 10.698620 5.142810 2.789338 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633229 2.222180 0.000000 39 H 8.349040 4.673286 2.454423 0.000000 40 H 6.552872 6.340788 4.963502 4.307965 0.000000 41 H 4.120344 4.806896 4.304907 4.963067 2.480752 42 H 2.699988 7.107929 8.515270 10.422601 8.900267 43 H 3.316404 6.056004 7.685223 9.791491 9.029248 41 42 43 41 H 0.000000 42 H 6.537769 0.000000 43 H 6.659561 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876921646 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000030 0.000017 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1709 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2569 805. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000148 -0.000000042 -0.000000146 2 9 -0.000000557 0.000000256 0.000000257 3 9 -0.000000266 0.000000161 0.000000102 4 8 -0.000000154 0.000000135 -0.000000151 5 1 -0.000000153 0.000000097 -0.000000062 6 7 -0.000000479 0.000000389 -0.000000420 7 7 -0.000000489 0.000000316 -0.000000231 8 7 -0.000000323 0.000000291 -0.000000318 9 7 0.000000185 -0.000000088 0.000000011 10 7 0.000000895 -0.000000581 0.000000312 11 6 -0.000000562 0.000000379 -0.000000319 12 6 -0.000000400 0.000000309 -0.000000355 13 6 -0.000000209 0.000000170 -0.000000255 14 6 -0.000000158 0.000000120 -0.000000099 15 6 -0.000000308 0.000000110 0.000000052 16 6 -0.000000380 0.000000188 0.000000092 17 6 -0.000000483 0.000000238 0.000000213 18 6 -0.000000535 0.000000225 0.000000303 19 6 -0.000000491 0.000000186 0.000000212 20 6 -0.000000341 0.000000158 0.000000102 21 6 -0.000000057 0.000000056 -0.000000031 22 6 0.000000075 -0.000000065 -0.000000003 23 6 0.000000307 -0.000000161 -0.000000088 24 6 0.000000330 -0.000000184 0.000000020 25 6 0.000000431 -0.000000254 0.000000070 26 6 0.000000565 -0.000000338 0.000000061 27 6 0.000000673 -0.000000388 0.000000114 28 6 0.000000671 -0.000000427 0.000000212 29 6 0.000000549 -0.000000375 0.000000258 30 6 0.000000428 -0.000000266 0.000000173 31 6 0.000000800 -0.000000517 0.000000253 32 1 -0.000000667 0.000000455 -0.000000322 33 1 -0.000000285 0.000000256 -0.000000419 34 1 -0.000000356 0.000000193 0.000000033 35 1 -0.000000601 0.000000235 0.000000403 36 1 -0.000000068 0.000000030 0.000000045 37 1 0.000000391 -0.000000198 -0.000000109 38 1 0.000000576 -0.000000325 -0.000000033 39 1 0.000000787 -0.000000462 0.000000077 40 1 0.000000535 -0.000000374 0.000000306 41 1 0.000000329 -0.000000229 0.000000195 42 1 -0.000000229 0.000000171 -0.000000194 43 1 -0.000000124 0.000000151 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000895 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000013 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= -2.23D-11 DEPred=-2.36D-12 R= 9.44D+00 Trust test= 9.44D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00082 0.00371 0.00414 0.00447 0.00872 Eigenvalues --- 0.01239 0.01470 0.01489 0.01622 0.01739 Eigenvalues --- 0.01762 0.01834 0.01959 0.02012 0.02018 Eigenvalues --- 0.02028 0.02065 0.02084 0.02090 0.02127 Eigenvalues --- 0.02136 0.02139 0.02161 0.02172 0.02251 Eigenvalues --- 0.02285 0.02317 0.02406 0.02429 0.02452 Eigenvalues --- 0.02552 0.03849 0.04451 0.04613 0.04947 Eigenvalues --- 0.05512 0.06327 0.06380 0.07101 0.07698 Eigenvalues --- 0.07857 0.08018 0.09531 0.12710 0.13135 Eigenvalues --- 0.15373 0.15515 0.15794 0.15904 0.15995 Eigenvalues --- 0.15998 0.16006 0.16009 0.16031 0.16168 Eigenvalues --- 0.16285 0.17269 0.19130 0.19843 0.22053 Eigenvalues --- 0.22714 0.22819 0.23101 0.23247 0.23754 Eigenvalues --- 0.23959 0.24286 0.24481 0.24583 0.24916 Eigenvalues --- 0.25052 0.25142 0.25455 0.25778 0.25939 Eigenvalues --- 0.26406 0.28141 0.31271 0.32939 0.33694 Eigenvalues --- 0.34434 0.34744 0.35052 0.35165 0.35318 Eigenvalues --- 0.35380 0.35402 0.35482 0.35573 0.35690 Eigenvalues --- 0.35962 0.35979 0.36547 0.36751 0.39187 Eigenvalues --- 0.39292 0.39876 0.40467 0.41792 0.41932 Eigenvalues --- 0.42306 0.43043 0.44160 0.44370 0.45006 Eigenvalues --- 0.45174 0.45898 0.46099 0.46132 0.48555 Eigenvalues --- 0.48996 0.49785 0.50640 0.50859 0.51119 Eigenvalues --- 0.52364 0.53277 0.54123 0.54732 0.55726 Eigenvalues --- 0.58775 0.64819 1.25580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.63254584D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.18827965D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65640 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91755 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 -0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08534 -0.00000 0.00000 -0.00005 -0.00005 -3.08538 D80 0.05607 -0.00000 0.00000 -0.00005 -0.00005 0.05602 D81 0.06658 -0.00000 0.00000 -0.00005 -0.00005 0.06653 D82 -3.07520 -0.00000 0.00000 -0.00005 -0.00005 -3.07525 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00001 -0.00001 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.549382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176962 5.324438 7.730522 2 9 0 -0.345255 7.440226 1.384824 3 9 0 2.915192 10.183506 4.809106 4 8 0 2.686223 5.923072 5.016027 5 1 0 1.735588 5.738094 4.988325 6 7 0 5.237214 6.058956 1.638483 7 7 0 4.965532 8.136542 2.516588 8 7 0 4.761335 7.181344 3.468194 9 7 0 1.864881 7.709846 8.758800 10 7 0 -0.067461 9.173215 15.990908 11 6 0 5.246099 7.410419 1.445887 12 6 0 4.925255 5.954690 2.919456 13 6 0 4.394423 7.546043 4.821060 14 6 0 2.881243 7.326785 5.120913 15 6 0 1.987799 8.114011 4.088870 16 6 0 1.181342 7.416919 3.179040 17 6 0 0.431723 8.130395 2.250217 18 6 0 0.407718 9.530754 2.237852 19 6 0 1.238067 10.190899 3.119456 20 6 0 2.023799 9.509805 4.007009 21 6 0 2.526960 7.837113 6.468037 22 6 0 2.183649 7.112161 7.598611 23 6 0 1.746378 5.482862 9.371889 24 6 0 1.628281 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077122 6.425035 12.171936 27 6 0 0.734147 6.899687 13.431077 28 6 0 0.574090 8.280099 13.638614 29 6 0 0.763123 9.173595 12.570399 30 6 0 1.105610 8.688938 11.315403 31 6 0 0.220105 8.773636 14.936598 32 1 0 5.471126 7.870692 0.493736 33 1 0 4.806403 5.042291 3.484516 34 1 0 1.164857 6.335404 3.135105 35 1 0 -0.299307 10.040413 1.586046 36 1 0 2.527815 8.913272 6.597167 37 1 0 1.593153 4.604661 9.982466 38 1 0 1.200786 5.356285 12.036528 39 1 0 0.590906 6.210120 14.255357 40 1 0 0.640133 10.238933 12.730626 41 1 0 1.252271 9.372728 10.488059 42 1 0 4.647676 8.595018 4.955574 43 1 0 4.965737 6.936651 5.525698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148848 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495819 4.602746 0.968861 0.000000 6 N 6.856938 5.756407 5.697066 4.234835 4.856520 7 N 6.547454 5.474505 3.694536 4.042510 4.721713 8 N 5.319260 5.521297 3.770844 2.878389 3.680885 9 N 2.616280 7.702786 4.777261 4.227944 4.256876 10 N 9.385334 14.711156 11.616780 11.772604 11.666527 11 C 7.298463 5.591767 4.943115 4.638002 5.260155 12 C 5.576440 5.686844 5.049160 3.067552 3.808032 13 C 4.279911 5.855209 3.023984 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552962 16 C 5.107419 2.355898 3.649295 2.805489 2.529655 17 C 6.399454 1.352381 4.114705 4.195802 3.862694 18 C 7.140921 2.380112 3.650323 5.091681 4.869560 19 C 6.769484 3.616913 2.380698 4.889630 4.854655 20 C 5.604044 4.095294 1.375433 3.784386 3.907921 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983690 23 C 1.704285 8.485247 6.654410 4.477793 4.391001 24 C 2.575613 8.616088 6.109847 4.933609 4.885112 25 C 4.012641 9.845482 7.107091 6.396307 6.324686 26 C 4.706073 10.927743 8.468522 7.351748 7.246359 27 C 6.087648 12.106590 9.480443 8.693529 8.580923 28 C 6.797844 12.316897 9.330805 9.185079 9.090564 29 C 6.343451 11.373222 8.117203 8.445872 8.380704 30 C 5.031802 10.113391 6.916662 7.059071 7.009726 31 C 8.225193 13.628947 10.574371 10.612501 10.510915 32 H 8.349012 5.899969 5.523073 5.656857 6.221218 33 H 5.002213 6.057919 5.635895 2.759794 3.489340 34 H 4.812927 2.562139 4.546849 2.454066 2.029024 35 H 8.131846 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131307 2.227267 3.386206 3.646608 37 H 2.435192 9.258364 7.722366 5.253429 5.123123 38 H 4.415385 10.963205 8.858717 7.198278 7.078768 39 H 6.772997 12.963032 10.508176 9.478289 9.349384 40 H 7.177405 11.727360 8.241931 9.073487 9.022238 41 H 4.984749 9.442221 5.972702 6.625668 6.609934 42 H 4.949895 6.246052 2.355047 3.315154 4.079625 43 H 3.903556 6.753300 3.906444 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982930 6.054690 0.000000 10 N 15.615066 14.420923 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585217 12 C 1.322529 2.219099 1.353759 6.822346 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559205 3.367414 2.991256 4.688998 12.124542 16 C 4.546150 3.908554 3.599369 5.629098 12.991845 17 C 5.268570 4.541632 4.596707 6.677758 13.789244 18 C 5.978015 4.774431 5.097789 6.925445 13.765906 19 C 5.937964 4.298585 4.646769 6.192796 12.977456 20 C 5.276771 3.572254 3.634027 5.083761 12.169655 21 C 5.816521 4.652982 3.797568 2.387915 9.959983 22 C 6.779131 5.883467 4.869249 1.343458 8.930067 23 C 8.504316 8.024969 6.843130 2.312873 7.792312 24 C 8.910698 8.072550 7.028161 1.347992 6.880270 25 C 10.333888 9.380048 8.391956 2.446205 5.404211 26 C 11.331108 10.548684 9.481590 3.731059 4.842222 27 C 12.651076 11.771173 10.749726 4.874946 3.516282 28 C 13.064507 11.958463 11.053403 5.079756 2.596638 29 C 12.215779 10.945997 10.139275 4.229033 3.519907 30 C 10.845724 9.624099 8.787255 2.841009 4.844684 31 C 14.469995 13.310959 12.437140 6.480905 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508630 33 H 2.151057 3.246012 2.139590 6.602005 14.043822 34 H 4.347459 4.251093 3.709612 5.831386 13.222837 35 H 6.819664 5.675312 6.109571 7.846251 14.432804 36 H 6.330601 4.816316 4.216475 2.561322 9.749122 37 H 9.220423 8.921124 7.688459 3.348636 7.728564 38 H 11.176128 10.608129 9.456463 4.089471 5.640437 39 H 13.446061 12.674666 11.605974 5.838179 3.496500 40 H 12.713811 11.289628 10.588947 4.865356 3.502268 41 H 10.255528 8.880361 8.148263 2.476046 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014384 43 H 3.994307 3.239518 2.082060 4.545997 11.826070 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254047 3.828688 2.578862 1.575780 0.000000 16 C 4.418836 4.027702 3.610649 2.582374 1.401463 17 C 4.933916 5.037202 4.759590 3.858346 2.408793 18 C 5.341625 5.801807 5.148384 4.391793 2.816040 19 C 5.157153 5.619682 4.455705 3.861218 2.411498 20 C 4.620604 4.715937 3.184163 2.596453 1.398656 21 C 5.726934 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545325 3.576389 2.582961 3.655180 23 C 8.876094 7.208452 5.654990 4.770616 5.906905 24 C 9.076191 7.634028 5.697126 4.821063 5.816155 25 C 10.439635 9.060371 7.015976 6.190125 7.090581 26 C 11.549869 10.031836 8.142268 7.333821 8.307703 27 C 12.816526 11.355730 9.378049 8.593676 9.503845 28 C 13.086123 11.800022 9.637585 8.875979 9.655246 29 C 12.122732 10.992061 8.711345 7.961909 8.634749 30 C 10.778942 9.620693 7.368785 6.586353 7.302847 31 C 14.460922 13.209717 11.011632 10.272425 11.010589 32 H 1.081240 3.138974 4.471065 5.330487 5.011763 33 H 3.155530 1.079764 2.867901 3.406310 4.212510 34 H 4.545949 3.785769 3.839035 2.805753 2.179528 35 H 6.139058 6.765143 6.222403 5.474939 3.899487 36 H 6.015257 5.294005 2.916864 2.195719 2.687377 37 H 9.699972 7.925376 6.568025 5.718726 6.870644 38 H 11.521532 9.866649 8.188855 7.384615 8.449244 39 H 13.681888 12.138966 10.259503 9.483178 10.437125 40 H 12.512424 11.531525 9.160108 8.450498 9.000636 41 H 10.077807 9.080614 6.732368 5.970401 6.563154 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542037 5.719385 6.143391 5.516845 4.321325 23 C 6.512390 7.710770 8.310953 7.843273 6.713805 24 C 6.611913 7.705107 8.076165 7.444840 6.350592 25 C 7.918781 8.923523 9.173244 8.481605 7.461714 26 C 9.048031 10.087879 10.429747 9.805867 8.779410 27 C 10.274813 11.252455 11.502928 10.835846 9.863518 28 C 10.512684 11.390271 11.470361 10.711896 9.817416 29 C 9.563391 10.378066 10.344825 9.517395 8.662217 30 C 8.235542 9.107342 9.143174 8.333485 7.411445 31 C 11.874546 12.704441 12.722680 11.945281 11.101855 32 H 5.081242 5.343057 5.606769 5.495140 5.187855 33 H 4.344334 5.495245 6.406942 6.274907 5.289099 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886689 3.923042 2.705329 37 H 7.373261 8.577144 9.254766 8.856243 7.742866 38 H 9.094046 10.200933 10.680318 10.143425 9.077569 39 H 11.157499 12.158791 12.469186 11.843721 10.861388 40 H 9.974440 10.692443 10.519212 9.629871 8.862711 41 H 7.566503 8.371304 8.294827 7.413900 6.528251 42 H 4.069331 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400888 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013641 4.416901 3.789419 2.429174 28 C 7.444938 6.358962 5.234858 4.283653 2.807575 29 C 6.491235 5.566515 4.981844 3.770189 2.428846 30 C 5.122772 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660445 7.865248 9.919531 10.075922 11.420021 33 H 4.680629 5.299903 6.649738 7.247984 8.695853 34 H 3.901139 4.643723 6.321588 6.648669 8.021568 35 H 6.056084 7.133769 9.250701 8.982384 10.017952 36 H 1.083879 2.089339 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238696 4.872806 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664786 3.412141 40 H 6.967702 6.204573 5.926644 4.637591 3.412105 41 H 4.488154 3.785042 4.076891 2.677504 2.150975 42 H 2.712822 3.905884 6.132445 5.934987 7.127304 43 H 2.765225 3.473871 5.222161 5.384252 6.697790 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431514 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560954 13.811467 14.033403 13.027227 11.697681 33 H 9.554621 10.907212 11.467414 10.768893 9.397696 34 H 9.037701 10.320415 10.698343 9.861110 8.512338 35 H 11.270607 12.297844 12.211713 11.069605 9.922734 36 H 6.274861 7.346707 7.334843 6.233892 4.933025 37 H 2.893757 4.230598 5.283441 5.316155 4.323857 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338679 9.488098 9.596273 8.567967 7.280280 43 H 7.717225 8.966758 9.322597 8.502570 7.175777 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888261 4.169710 0.000000 34 H 12.087711 5.279953 3.880089 0.000000 35 H 13.420573 6.260889 7.392813 4.274395 0.000000 36 H 8.653967 6.855795 5.464893 4.526470 5.862969 37 H 6.618840 10.758328 7.262220 7.075680 10.179817 38 H 4.588075 12.561612 9.286333 8.955182 11.550061 39 H 2.678282 14.695451 11.625200 11.135759 13.265560 40 H 2.681387 13.367443 11.395326 10.372410 11.185867 41 H 4.605842 10.951774 8.968509 7.956061 9.060852 42 H 10.920446 4.594640 3.848516 4.533210 6.157558 43 H 10.698625 5.142810 2.789339 4.530245 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633235 2.222175 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552865 6.340793 4.963502 4.307965 0.000000 41 H 4.120334 4.806900 4.304907 4.963067 2.480752 42 H 2.699986 7.107932 8.515301 10.422624 8.900241 43 H 3.316404 6.056012 7.685267 9.791524 9.029225 41 42 43 41 H 0.000000 42 H 6.537736 0.000000 43 H 6.659529 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1879073606 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000044 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1709 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1709 176. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000141 -0.000000086 -0.000000107 2 9 -0.000000542 0.000000266 0.000000270 3 9 -0.000000178 0.000000181 0.000000139 4 8 -0.000000237 0.000000062 -0.000000158 5 1 -0.000000051 0.000000116 -0.000000049 6 7 -0.000000516 0.000000372 -0.000000378 7 7 -0.000000438 0.000000279 -0.000000278 8 7 -0.000000383 0.000000280 -0.000000217 9 7 0.000000199 -0.000000157 0.000000053 10 7 0.000000893 -0.000000567 0.000000348 11 6 -0.000000553 0.000000439 -0.000000377 12 6 -0.000000321 0.000000277 -0.000000431 13 6 -0.000000231 0.000000142 -0.000000248 14 6 -0.000000140 0.000000204 -0.000000101 15 6 -0.000000266 0.000000132 0.000000112 16 6 -0.000000408 0.000000234 0.000000039 17 6 -0.000000524 0.000000174 0.000000159 18 6 -0.000000526 0.000000223 0.000000281 19 6 -0.000000410 0.000000207 0.000000274 20 6 -0.000000524 0.000000124 0.000000035 21 6 -0.000000064 -0.000000010 -0.000000034 22 6 0.000000074 0.000000029 -0.000000035 23 6 0.000000305 -0.000000123 -0.000000050 24 6 0.000000287 -0.000000188 -0.000000010 25 6 0.000000433 -0.000000286 0.000000105 26 6 0.000000588 -0.000000340 -0.000000012 27 6 0.000000692 -0.000000444 0.000000140 28 6 0.000000677 -0.000000427 0.000000220 29 6 0.000000537 -0.000000316 0.000000200 30 6 0.000000430 -0.000000305 0.000000155 31 6 0.000000778 -0.000000517 0.000000268 32 1 -0.000000668 0.000000455 -0.000000321 33 1 -0.000000289 0.000000286 -0.000000400 34 1 -0.000000358 0.000000210 0.000000054 35 1 -0.000000617 0.000000226 0.000000406 36 1 -0.000000060 0.000000041 0.000000015 37 1 0.000000398 -0.000000172 -0.000000127 38 1 0.000000589 -0.000000294 -0.000000018 39 1 0.000000793 -0.000000452 0.000000080 40 1 0.000000528 -0.000000381 0.000000312 41 1 0.000000317 -0.000000233 0.000000199 42 1 -0.000000210 0.000000171 -0.000000202 43 1 -0.000000145 0.000000167 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000893 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000021 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 DE= 2.46D-11 DEPred=-4.55D-12 R=-5.40D+00 Trust test=-5.40D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00366 0.00420 0.00450 0.00867 Eigenvalues --- 0.01238 0.01470 0.01488 0.01623 0.01739 Eigenvalues --- 0.01762 0.01832 0.01959 0.02010 0.02018 Eigenvalues --- 0.02022 0.02061 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02172 0.02250 Eigenvalues --- 0.02296 0.02316 0.02407 0.02429 0.02452 Eigenvalues --- 0.02554 0.03857 0.04450 0.04614 0.04947 Eigenvalues --- 0.05514 0.06303 0.06375 0.07093 0.07694 Eigenvalues --- 0.07870 0.08018 0.09520 0.12712 0.13175 Eigenvalues --- 0.15372 0.15533 0.15777 0.15899 0.15995 Eigenvalues --- 0.15997 0.16006 0.16008 0.16028 0.16170 Eigenvalues --- 0.16286 0.17301 0.19146 0.19849 0.22049 Eigenvalues --- 0.22658 0.22808 0.23085 0.23264 0.23749 Eigenvalues --- 0.23966 0.24288 0.24471 0.24588 0.24918 Eigenvalues --- 0.25052 0.25138 0.25464 0.25779 0.25981 Eigenvalues --- 0.26385 0.28156 0.31232 0.32908 0.33718 Eigenvalues --- 0.34432 0.34742 0.35051 0.35160 0.35316 Eigenvalues --- 0.35379 0.35402 0.35481 0.35574 0.35681 Eigenvalues --- 0.35966 0.35983 0.36495 0.36762 0.39191 Eigenvalues --- 0.39253 0.39886 0.40461 0.41773 0.41932 Eigenvalues --- 0.42313 0.43066 0.44155 0.44395 0.45009 Eigenvalues --- 0.45171 0.45910 0.46102 0.46134 0.48554 Eigenvalues --- 0.48995 0.49806 0.50623 0.50848 0.51093 Eigenvalues --- 0.52358 0.53286 0.54161 0.54742 0.55776 Eigenvalues --- 0.58756 0.64782 1.25582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.37425939D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.06387543D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13145 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23014 D49 2.25802 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00000 0.00000 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08538 0.00000 0.00000 0.00003 0.00003 -3.08535 D80 0.05602 0.00000 0.00000 0.00003 0.00003 0.05605 D81 0.06653 0.00000 0.00000 0.00003 0.00003 0.06656 D82 -3.07525 0.00000 0.00000 0.00003 0.00003 -3.07522 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13951 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.142717D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176954 5.324438 7.730520 2 9 0 -0.345255 7.440245 1.384821 3 9 0 2.915203 10.183506 4.809108 4 8 0 2.686215 5.923074 5.016025 5 1 0 1.735579 5.738099 4.988324 6 7 0 5.237214 6.058943 1.638487 7 7 0 4.965534 8.136531 2.516588 8 7 0 4.761335 7.181335 3.468196 9 7 0 1.864879 7.709847 8.758799 10 7 0 -0.067461 9.173212 15.990909 11 6 0 5.246101 7.410406 1.445889 12 6 0 4.925254 5.954680 2.919460 13 6 0 4.394422 7.546037 4.821061 14 6 0 2.881241 7.326785 5.120911 15 6 0 1.987800 8.114016 4.088869 16 6 0 1.181341 7.416929 3.179038 17 6 0 0.431725 8.130409 2.250215 18 6 0 0.407727 9.530768 2.237852 19 6 0 1.238078 10.190909 3.119456 20 6 0 2.023807 9.509810 4.007009 21 6 0 2.526958 7.837113 6.468036 22 6 0 2.183645 7.112162 7.598609 23 6 0 1.746372 5.482862 9.371887 24 6 0 1.628279 6.826752 9.749378 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077158 6.425037 12.171944 27 6 0 0.734183 6.899688 13.431085 28 6 0 0.574090 8.280097 13.638614 29 6 0 0.763088 9.173591 12.570392 30 6 0 1.105575 8.688935 11.315395 31 6 0 0.220105 8.773633 14.936599 32 1 0 5.471131 7.870677 0.493737 33 1 0 4.806399 5.042282 3.484522 34 1 0 1.164850 6.335414 3.135103 35 1 0 -0.299296 10.040431 1.586046 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593143 4.604662 9.982463 38 1 0 1.200852 5.356290 12.036542 39 1 0 0.590970 6.210123 14.255372 40 1 0 0.640071 10.238927 12.730612 41 1 0 1.252209 9.372724 10.488045 42 1 0 4.647679 8.595011 4.955574 43 1 0 4.965732 6.936644 5.525700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148851 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825986 4.967622 4.271596 0.000000 5 H 2.808125 4.495821 4.602746 0.968861 0.000000 6 N 6.856935 5.756415 5.697069 4.234834 4.856521 7 N 6.547452 5.474505 3.694539 4.042508 4.721712 8 N 5.319257 5.521300 3.770846 2.878388 3.680885 9 N 2.616281 7.702787 4.777262 4.227944 4.256876 10 N 9.385334 14.711157 11.616783 11.772604 11.666526 11 C 7.298460 5.591770 4.943118 4.638000 5.260154 12 C 5.576437 5.686852 5.049163 3.067552 3.808034 13 C 4.279909 5.855209 3.023983 2.364316 3.219637 14 C 3.363848 4.937765 2.873887 1.421071 1.963172 15 C 4.591203 3.634418 2.379413 2.479442 2.552962 16 C 5.107421 2.355898 3.649295 2.805489 2.529657 17 C 6.399456 1.352381 4.114705 4.195803 3.862696 18 C 7.140923 2.380112 3.650323 5.091681 4.869562 19 C 6.769485 3.616913 2.380698 4.889631 4.854656 20 C 5.604045 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899714 2.407747 2.687320 22 C 1.792596 6.716706 4.213033 2.887257 2.983689 23 C 1.704285 8.485251 6.654410 4.477793 4.391002 24 C 2.575613 8.616091 6.109847 4.933609 4.885112 25 C 4.012640 9.845485 7.107092 6.396307 6.324685 26 C 4.706072 10.927759 8.468521 7.351749 7.246364 27 C 6.087648 12.106605 9.480443 8.693530 8.580927 28 C 6.797843 12.316899 9.330807 9.185080 9.090563 29 C 6.343450 11.373210 8.117207 8.445872 8.380698 30 C 5.031801 10.113379 6.916665 7.059071 7.009720 31 C 8.225192 13.628949 10.574373 10.612502 10.510914 32 H 8.349009 5.899971 5.523076 5.656854 6.221217 33 H 5.002209 6.057930 5.635898 2.759796 3.489343 34 H 4.812929 2.562139 4.546849 2.454067 2.029026 35 H 8.131849 2.608366 4.554295 6.134384 5.850322 36 H 3.779858 6.131305 2.227266 3.386206 3.646607 37 H 2.435192 9.258367 7.722366 5.253430 5.123124 38 H 4.415384 10.963233 8.858714 7.198278 7.078778 39 H 6.772996 12.963055 10.508174 9.478290 9.349391 40 H 7.177405 11.727339 8.241937 9.073487 9.022230 41 H 4.984749 9.442196 5.972708 6.625667 6.609923 42 H 4.949894 6.246051 2.355046 3.315153 4.079625 43 H 3.903552 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982931 6.054689 0.000000 10 N 15.615065 14.420925 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585219 12 C 1.322529 2.219099 1.353759 6.822344 14.357887 13 C 3.612551 2.446517 1.448404 4.683076 12.137611 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559209 3.367414 2.991258 4.688999 12.124543 16 C 4.546156 3.908553 3.599371 5.629099 12.991846 17 C 5.268578 4.541632 4.596709 6.677759 13.789246 18 C 5.978023 4.774432 5.097792 6.925446 13.765908 19 C 5.937971 4.298587 4.646772 6.192797 12.977458 20 C 5.276776 3.572256 3.634030 5.083762 12.169657 21 C 5.816522 4.652983 3.797568 2.387915 9.959983 22 C 6.779130 5.883466 4.869248 1.343458 8.930067 23 C 8.504313 8.024967 6.843127 2.312873 7.792311 24 C 8.910696 8.072549 7.028159 1.347992 6.880270 25 C 10.333885 9.380048 8.391955 2.446206 5.404211 26 C 11.331099 10.548676 9.481580 3.731058 4.842222 27 C 12.651068 11.771167 10.749718 4.874945 3.516282 28 C 13.064506 11.958464 11.053402 5.079756 2.596638 29 C 12.215784 10.946005 10.139281 4.229034 3.519907 30 C 10.845729 9.624107 8.787262 2.841010 4.844685 31 C 14.469994 13.310961 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602003 14.043818 34 H 4.347464 4.251092 3.709613 5.831386 13.222838 35 H 6.819673 5.675313 6.109574 7.846251 14.432806 36 H 6.330603 4.816318 4.216476 2.561323 9.749124 37 H 9.220419 8.921121 7.688456 3.348636 7.728562 38 H 11.176112 10.608114 9.456446 4.089469 5.640437 39 H 13.446049 12.674656 11.605962 5.838178 3.496500 40 H 12.713821 11.289641 10.588959 4.865358 3.502268 41 H 10.255539 8.880376 8.148277 2.476049 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014386 43 H 3.994307 3.239519 2.082060 4.545994 11.826067 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302583 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418838 4.027708 3.610650 2.582374 1.401463 17 C 4.933920 5.037210 4.759590 3.858346 2.408793 18 C 5.341630 5.801814 5.148384 4.391793 2.816040 19 C 5.157158 5.619688 4.455705 3.861218 2.411498 20 C 4.620608 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678437 2.506925 1.483474 2.455159 22 C 6.879212 5.545324 3.576389 2.582961 3.655181 23 C 8.876091 7.208448 5.654988 4.770616 5.906907 24 C 9.076190 7.634025 5.697125 4.821063 5.816156 25 C 10.439634 9.060368 7.015975 6.190126 7.090582 26 C 11.549861 10.031826 8.142258 7.333820 8.307708 27 C 12.816520 11.355720 9.378041 8.593676 9.503850 28 C 13.086123 11.800020 9.637584 8.875979 9.655247 29 C 12.122739 10.992065 8.711352 7.961911 8.634747 30 C 10.778949 9.620698 7.368793 6.586354 7.302844 31 C 14.460923 13.209715 11.011632 10.272426 11.010590 32 H 1.081240 3.138974 4.471065 5.330487 5.011764 33 H 3.155530 1.079764 2.867901 3.406312 4.212516 34 H 4.545950 3.785775 3.839035 2.805753 2.179528 35 H 6.139064 6.765151 6.222403 5.474939 3.899487 36 H 6.015259 5.294006 2.916865 2.195718 2.687375 37 H 9.699969 7.925372 6.568023 5.718727 6.870646 38 H 11.521518 9.866632 8.188837 7.384613 8.449251 39 H 13.681878 12.138952 10.259490 9.483177 10.437132 40 H 12.512435 11.531534 9.160121 8.450501 9.000631 41 H 10.077820 9.080626 6.732384 5.970405 6.563147 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542037 5.719386 6.143392 5.516846 4.321326 23 C 6.512392 7.710773 8.310955 7.843275 6.713806 24 C 6.611915 7.705109 8.076167 7.444841 6.350593 25 C 7.918783 8.923526 9.173246 8.481607 7.461716 26 C 9.048041 10.087893 10.429760 9.805876 8.779415 27 C 10.274822 11.252467 11.502940 10.835854 9.863523 28 C 10.512685 11.390273 11.470364 10.711898 9.817418 29 C 9.563384 10.378058 10.344817 9.517391 8.662215 30 C 8.235535 9.107333 9.143165 8.333480 7.411443 31 C 11.874547 12.704443 12.722682 11.945284 11.101857 32 H 5.081243 5.343059 5.606773 5.495144 5.187859 33 H 4.344343 5.495254 6.406951 6.274914 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407737 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889014 4.886687 3.923041 2.705328 37 H 7.373263 8.577147 9.254768 8.856245 7.742867 38 H 9.094063 10.200955 10.680339 10.143438 9.077576 39 H 11.157512 12.158809 12.469204 11.843733 10.861394 40 H 9.974428 10.692427 10.519197 9.629862 8.862708 41 H 7.566488 8.371283 8.294807 7.413887 6.528245 42 H 4.069331 5.030814 5.122387 4.188508 2.936212 43 H 4.478740 5.719362 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358963 5.234857 4.283653 2.807575 29 C 6.491237 5.566516 4.981843 3.770189 2.428846 30 C 5.122774 4.178869 3.803518 2.488645 1.405704 31 C 8.826959 7.775736 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919528 10.075921 11.420020 33 H 4.680630 5.299902 6.649734 7.247980 8.695849 34 H 3.901139 4.643724 6.321590 6.648670 8.021569 35 H 6.056084 7.133770 9.250704 8.982386 10.017955 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238693 4.872804 2.722865 2.752467 2.168749 39 H 8.187658 6.903823 5.070728 4.664785 3.412141 40 H 6.967705 6.204574 5.926642 4.637591 3.412105 41 H 4.488157 3.785044 4.076890 2.677504 2.150975 42 H 2.712823 3.905885 6.132444 5.934987 7.127304 43 H 2.765223 3.473869 5.222156 5.384248 6.697786 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560947 13.811462 14.033404 13.027235 11.697688 33 H 9.554609 10.907201 11.467410 10.768896 9.397700 34 H 9.037711 10.320423 10.698343 9.861102 8.512329 35 H 11.270622 12.297858 12.211715 11.069595 9.922723 36 H 6.274860 7.346706 7.334845 6.233895 4.933029 37 H 2.893757 4.230597 5.283439 5.316153 4.323854 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338669 9.488090 9.596274 8.567978 7.280291 43 H 7.717208 8.966744 9.322594 8.502578 7.175786 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888257 4.169710 0.000000 34 H 12.087712 5.279952 3.880098 0.000000 35 H 13.420575 6.260894 7.392823 4.274395 0.000000 36 H 8.653968 6.855797 5.464894 4.526468 5.862967 37 H 6.618838 10.758325 7.262215 7.075682 10.179820 38 H 4.588075 12.561599 9.286314 8.955200 11.550086 39 H 2.678282 14.695441 11.625184 11.135772 13.265581 40 H 2.681387 13.367456 11.395333 10.372397 11.185847 41 H 4.605842 10.951787 8.968519 7.956044 9.060827 42 H 10.920448 4.594641 3.848515 4.533209 6.157558 43 H 10.698623 5.142810 2.789338 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633232 2.222178 0.000000 39 H 8.349042 4.673286 2.454423 0.000000 40 H 6.552870 6.340790 4.963502 4.307965 0.000000 41 H 4.120340 4.806897 4.304907 4.963067 2.480752 42 H 2.699987 7.107931 8.515282 10.422610 8.900258 43 H 3.316404 6.056008 7.685239 9.791504 9.029240 41 42 43 41 H 0.000000 42 H 6.537758 0.000000 43 H 6.659550 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101341 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877164281 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000029 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2520. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2520. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2513 1757. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 -0.000000036 -0.000000136 2 9 -0.000000577 0.000000239 0.000000232 3 9 -0.000000326 0.000000117 0.000000047 4 8 -0.000000128 0.000000140 -0.000000149 5 1 -0.000000176 0.000000097 -0.000000066 6 7 -0.000000485 0.000000390 -0.000000404 7 7 -0.000000479 0.000000352 -0.000000256 8 7 -0.000000319 0.000000265 -0.000000319 9 7 0.000000178 -0.000000113 0.000000039 10 7 0.000000894 -0.000000580 0.000000314 11 6 -0.000000565 0.000000371 -0.000000307 12 6 -0.000000397 0.000000293 -0.000000371 13 6 -0.000000213 0.000000188 -0.000000223 14 6 -0.000000188 0.000000088 -0.000000085 15 6 -0.000000309 0.000000178 0.000000038 16 6 -0.000000364 0.000000174 0.000000112 17 6 -0.000000490 0.000000221 0.000000221 18 6 -0.000000535 0.000000230 0.000000290 19 6 -0.000000453 0.000000199 0.000000260 20 6 -0.000000283 0.000000175 0.000000146 21 6 -0.000000050 0.000000053 -0.000000027 22 6 0.000000081 -0.000000057 -0.000000020 23 6 0.000000308 -0.000000141 -0.000000086 24 6 0.000000327 -0.000000178 0.000000023 25 6 0.000000435 -0.000000256 0.000000067 26 6 0.000000569 -0.000000318 0.000000038 27 6 0.000000684 -0.000000419 0.000000094 28 6 0.000000677 -0.000000431 0.000000188 29 6 0.000000550 -0.000000361 0.000000231 30 6 0.000000428 -0.000000295 0.000000171 31 6 0.000000788 -0.000000501 0.000000291 32 1 -0.000000666 0.000000454 -0.000000322 33 1 -0.000000286 0.000000260 -0.000000421 34 1 -0.000000356 0.000000179 0.000000026 35 1 -0.000000617 0.000000249 0.000000385 36 1 -0.000000067 0.000000024 0.000000046 37 1 0.000000393 -0.000000193 -0.000000115 38 1 0.000000578 -0.000000322 -0.000000029 39 1 0.000000787 -0.000000464 0.000000088 40 1 0.000000531 -0.000000369 0.000000312 41 1 0.000000325 -0.000000227 0.000000199 42 1 -0.000000232 0.000000178 -0.000000197 43 1 -0.000000116 0.000000145 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000894 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000010 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 DE= -3.87D-11 DEPred=-2.14D-12 R= 1.80D+01 Trust test= 1.80D+01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00370 0.00415 0.00446 0.00872 Eigenvalues --- 0.01236 0.01470 0.01489 0.01623 0.01739 Eigenvalues --- 0.01763 0.01834 0.01960 0.02012 0.02018 Eigenvalues --- 0.02027 0.02065 0.02084 0.02090 0.02127 Eigenvalues --- 0.02136 0.02139 0.02161 0.02172 0.02251 Eigenvalues --- 0.02289 0.02317 0.02408 0.02431 0.02452 Eigenvalues --- 0.02554 0.03852 0.04459 0.04615 0.04949 Eigenvalues --- 0.05514 0.06317 0.06388 0.07101 0.07698 Eigenvalues --- 0.07862 0.08019 0.09529 0.12710 0.13157 Eigenvalues --- 0.15379 0.15531 0.15787 0.15898 0.15995 Eigenvalues --- 0.15998 0.16007 0.16008 0.16030 0.16169 Eigenvalues --- 0.16287 0.17276 0.19137 0.19864 0.22052 Eigenvalues --- 0.22707 0.22812 0.23099 0.23257 0.23755 Eigenvalues --- 0.23960 0.24288 0.24479 0.24584 0.24915 Eigenvalues --- 0.25051 0.25148 0.25463 0.25779 0.25963 Eigenvalues --- 0.26400 0.28160 0.31267 0.32934 0.33704 Eigenvalues --- 0.34436 0.34747 0.35052 0.35156 0.35318 Eigenvalues --- 0.35377 0.35402 0.35479 0.35575 0.35683 Eigenvalues --- 0.35964 0.35981 0.36563 0.36770 0.39197 Eigenvalues --- 0.39268 0.39884 0.40443 0.41771 0.41933 Eigenvalues --- 0.42320 0.43102 0.44154 0.44386 0.45010 Eigenvalues --- 0.45166 0.45907 0.46104 0.46136 0.48557 Eigenvalues --- 0.49004 0.49786 0.50632 0.50855 0.51105 Eigenvalues --- 0.52358 0.53255 0.54163 0.54741 0.55821 Eigenvalues --- 0.58767 0.64807 1.25580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.69772046D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.94369117D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68544 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 -0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 -0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 -0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 -0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 -0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06636 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 -0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13145 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 -0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91756 D48 1.23014 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05728 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 -0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00000 -0.00000 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08535 -0.00000 0.00000 -0.00003 -0.00003 -3.08539 D80 0.05605 -0.00000 0.00000 -0.00003 -0.00003 0.05602 D81 0.06656 -0.00000 0.00000 -0.00003 -0.00003 0.06653 D82 -3.07522 -0.00000 0.00000 -0.00003 -0.00003 -3.07525 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.942892D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176963 5.324438 7.730522 2 9 0 -0.345256 7.440226 1.384825 3 9 0 2.915192 10.183506 4.809106 4 8 0 2.686224 5.923073 5.016027 5 1 0 1.735589 5.738094 4.988326 6 7 0 5.237215 6.058955 1.638483 7 7 0 4.965532 8.136541 2.516587 8 7 0 4.761335 7.181344 3.468194 9 7 0 1.864881 7.709846 8.758800 10 7 0 -0.067462 9.173215 15.990907 11 6 0 5.246099 7.410418 1.445887 12 6 0 4.925256 5.954690 2.919456 13 6 0 4.394423 7.546044 4.821060 14 6 0 2.881243 7.326785 5.120913 15 6 0 1.987799 8.114011 4.088870 16 6 0 1.181342 7.416919 3.179041 17 6 0 0.431722 8.130395 2.250217 18 6 0 0.407717 9.530754 2.237853 19 6 0 1.238066 10.190899 3.119456 20 6 0 2.023799 9.509805 4.007009 21 6 0 2.526960 7.837113 6.468037 22 6 0 2.183650 7.112161 7.598610 23 6 0 1.746378 5.482862 9.371889 24 6 0 1.628281 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096639 26 6 0 1.077121 6.425035 12.171936 27 6 0 0.734146 6.899687 13.431077 28 6 0 0.574090 8.280099 13.638614 29 6 0 0.763124 9.173595 12.570399 30 6 0 1.105610 8.688938 11.315403 31 6 0 0.220104 8.773636 14.936598 32 1 0 5.471126 7.870691 0.493735 33 1 0 4.806405 5.042291 3.484517 34 1 0 1.164856 6.335404 3.135106 35 1 0 -0.299308 10.040413 1.586047 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593154 4.604661 9.982465 38 1 0 1.200784 5.356285 12.036528 39 1 0 0.590904 6.210120 14.255357 40 1 0 0.640134 10.238933 12.730626 41 1 0 1.252273 9.372728 10.488059 42 1 0 4.647676 8.595018 4.955573 43 1 0 4.965737 6.936652 5.525698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148848 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495819 4.602746 0.968861 0.000000 6 N 6.856938 5.756409 5.697066 4.234835 4.856520 7 N 6.547454 5.474505 3.694537 4.042510 4.721713 8 N 5.319260 5.521298 3.770844 2.878389 3.680885 9 N 2.616280 7.702786 4.777261 4.227944 4.256876 10 N 9.385334 14.711155 11.616781 11.772604 11.666527 11 C 7.298462 5.591768 4.943115 4.638002 5.260154 12 C 5.576441 5.686846 5.049161 3.067552 3.808033 13 C 4.279911 5.855209 3.023983 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552962 16 C 5.107418 2.355898 3.649295 2.805489 2.529655 17 C 6.399453 1.352381 4.114705 4.195802 3.862695 18 C 7.140920 2.380112 3.650323 5.091681 4.869560 19 C 6.769483 3.616913 2.380698 4.889631 4.854655 20 C 5.604044 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983690 23 C 1.704285 8.485247 6.654410 4.477793 4.391001 24 C 2.575613 8.616087 6.109847 4.933609 4.885112 25 C 4.012640 9.845481 7.107091 6.396307 6.324685 26 C 4.706073 10.927741 8.468522 7.351748 7.246359 27 C 6.087648 12.106589 9.480444 8.693529 8.580923 28 C 6.797844 12.316896 9.330805 9.185079 9.090564 29 C 6.343451 11.373221 8.117203 8.445872 8.380704 30 C 5.031802 10.113391 6.916662 7.059071 7.009726 31 C 8.225193 13.628947 10.574371 10.612502 10.510915 32 H 8.349012 5.899970 5.523073 5.656856 6.221218 33 H 5.002213 6.057922 5.635896 2.759795 3.489340 34 H 4.812927 2.562139 4.546849 2.454066 2.029024 35 H 8.131846 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131307 2.227267 3.386206 3.646608 37 H 2.435192 9.258363 7.722366 5.253429 5.123123 38 H 4.415385 10.963203 8.858718 7.198278 7.078767 39 H 6.772997 12.963030 10.508176 9.478290 9.349384 40 H 7.177405 11.727360 8.241931 9.073487 9.022238 41 H 4.984749 9.442221 5.972702 6.625668 6.609934 42 H 4.949895 6.246052 2.355047 3.315154 4.079625 43 H 3.903556 6.753301 3.906443 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982931 6.054690 0.000000 10 N 15.615066 14.420923 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822346 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559206 3.367414 2.991256 4.688998 12.124542 16 C 4.546151 3.908554 3.599369 5.629098 12.991844 17 C 5.268572 4.541632 4.596707 6.677758 13.789243 18 C 5.978017 4.774432 5.097790 6.925444 13.765905 19 C 5.937965 4.298585 4.646769 6.192795 12.977455 20 C 5.276772 3.572254 3.634028 5.083761 12.169654 21 C 5.816521 4.652982 3.797568 2.387915 9.959983 22 C 6.779131 5.883467 4.869249 1.343458 8.930067 23 C 8.504316 8.024969 6.843130 2.312873 7.792312 24 C 8.910698 8.072550 7.028161 1.347992 6.880270 25 C 10.333888 9.380048 8.391956 2.446205 5.404211 26 C 11.331108 10.548684 9.481590 3.731059 4.842222 27 C 12.651076 11.771173 10.749727 4.874946 3.516282 28 C 13.064507 11.958463 11.053403 5.079756 2.596638 29 C 12.215779 10.945997 10.139275 4.229033 3.519907 30 C 10.845724 9.624099 8.787255 2.841009 4.844685 31 C 14.469995 13.310960 12.437141 6.480905 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508630 33 H 2.151057 3.246012 2.139590 6.602005 14.043821 34 H 4.347460 4.251093 3.709612 5.831385 13.222837 35 H 6.819666 5.675312 6.109572 7.846250 14.432803 36 H 6.330602 4.816316 4.216475 2.561322 9.749123 37 H 9.220423 8.921124 7.688459 3.348636 7.728564 38 H 11.176128 10.608129 9.456463 4.089471 5.640437 39 H 13.446061 12.674667 11.605975 5.838179 3.496500 40 H 12.713811 11.289628 10.588947 4.865356 3.502268 41 H 10.255528 8.880361 8.148263 2.476046 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014384 43 H 3.994307 3.239519 2.082060 4.545997 11.826070 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254048 3.828689 2.578863 1.575780 0.000000 16 C 4.418836 4.027703 3.610650 2.582374 1.401463 17 C 4.933917 5.037204 4.759590 3.858346 2.408793 18 C 5.341627 5.801809 5.148384 4.391793 2.816040 19 C 5.157154 5.619683 4.455705 3.861218 2.411498 20 C 4.620605 4.715938 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545325 3.576390 2.582961 3.655180 23 C 8.876094 7.208452 5.654990 4.770616 5.906905 24 C 9.076192 7.634028 5.697127 4.821063 5.816154 25 C 10.439635 9.060371 7.015977 6.190125 7.090580 26 C 11.549869 10.031836 8.142268 7.333821 8.307703 27 C 12.816527 11.355730 9.378049 8.593676 9.503845 28 C 13.086123 11.800022 9.637585 8.875979 9.655246 29 C 12.122732 10.992061 8.711345 7.961909 8.634749 30 C 10.778943 9.620692 7.368785 6.586353 7.302847 31 C 14.460923 13.209717 11.011632 10.272426 11.010589 32 H 1.081240 3.138974 4.471065 5.330487 5.011763 33 H 3.155530 1.079764 2.867901 3.406311 4.212511 34 H 4.545949 3.785770 3.839035 2.805753 2.179528 35 H 6.139060 6.765145 6.222403 5.474939 3.899487 36 H 6.015258 5.294005 2.916864 2.195718 2.687376 37 H 9.699972 7.925376 6.568025 5.718726 6.870644 38 H 11.521532 9.866649 8.188855 7.384615 8.449243 39 H 13.681889 12.138966 10.259504 9.483178 10.437125 40 H 12.512424 11.531525 9.160108 8.450498 9.000636 41 H 10.077807 9.080614 6.732368 5.970401 6.563154 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542036 5.719384 6.143391 5.516845 4.321325 23 C 6.512389 7.710769 8.310952 7.843272 6.713805 24 C 6.611913 7.705106 8.076164 7.444839 6.350592 25 C 7.918781 8.923523 9.173243 8.481605 7.461714 26 C 9.048030 10.087878 10.429746 9.805867 8.779410 27 C 10.274812 11.252454 11.502927 10.835845 9.863518 28 C 10.512683 11.390270 11.470360 10.711895 9.817416 29 C 9.563390 10.378066 10.344824 9.517395 8.662217 30 C 8.235542 9.107342 9.143173 8.333485 7.411445 31 C 11.874545 12.704440 12.722679 11.945281 11.101855 32 H 5.081242 5.343058 5.606770 5.495141 5.187856 33 H 4.344336 5.495247 6.406944 6.274909 5.289100 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886688 3.923042 2.705329 37 H 7.373260 8.577143 9.254765 8.856243 7.742866 38 H 9.094045 10.200932 10.680317 10.143424 9.077569 39 H 11.157498 12.158790 12.469185 11.843720 10.861388 40 H 9.974440 10.692443 10.519212 9.629871 8.862711 41 H 7.566503 8.371304 8.294827 7.413900 6.528251 42 H 4.069332 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013641 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234858 4.283653 2.807575 29 C 6.491235 5.566515 4.981844 3.770189 2.428846 30 C 5.122772 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660445 7.865248 9.919531 10.075922 11.420021 33 H 4.680629 5.299903 6.649738 7.247984 8.695853 34 H 3.901139 4.643723 6.321587 6.648668 8.021567 35 H 6.056084 7.133769 9.250700 8.982383 10.017951 36 H 1.083879 2.089339 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238696 4.872806 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664786 3.412141 40 H 6.967702 6.204573 5.926644 4.637591 3.412105 41 H 4.488154 3.785042 4.076891 2.677504 2.150975 42 H 2.712822 3.905885 6.132446 5.934988 7.127305 43 H 2.765224 3.473871 5.222161 5.384252 6.697790 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560954 13.811468 14.033403 13.027228 11.697681 33 H 9.554621 10.907212 11.467414 10.768893 9.397696 34 H 9.037700 10.320414 10.698342 9.861109 8.512337 35 H 11.270606 12.297842 12.211712 11.069604 9.922733 36 H 6.274861 7.346707 7.334843 6.233892 4.933025 37 H 2.893757 4.230598 5.283441 5.316155 4.323857 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338679 9.488099 9.596274 8.567968 7.280280 43 H 7.717225 8.966758 9.322597 8.502570 7.175776 31 32 33 34 35 31 C 0.000000 32 H 15.394312 0.000000 33 H 12.888261 4.169710 0.000000 34 H 12.087711 5.279953 3.880091 0.000000 35 H 13.420571 6.260890 7.392815 4.274395 0.000000 36 H 8.653967 6.855795 5.464893 4.526470 5.862968 37 H 6.618840 10.758328 7.262220 7.075680 10.179816 38 H 4.588075 12.561613 9.286333 8.955181 11.550060 39 H 2.678282 14.695451 11.625200 11.135757 13.265558 40 H 2.681387 13.367443 11.395325 10.372409 11.185866 41 H 4.605842 10.951774 8.968509 7.956061 9.060851 42 H 10.920447 4.594640 3.848516 4.533210 6.157558 43 H 10.698626 5.142810 2.789339 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633235 2.222175 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552865 6.340793 4.963502 4.307965 0.000000 41 H 4.120334 4.806900 4.304907 4.963067 2.480752 42 H 2.699986 7.107932 8.515302 10.422625 8.900241 43 H 3.316404 6.056012 7.685267 9.791525 9.029224 41 42 43 41 H 0.000000 42 H 6.537736 0.000000 43 H 6.659529 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878758817 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000029 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1723 221. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000141 -0.000000074 -0.000000112 2 9 -0.000000549 0.000000264 0.000000265 3 9 -0.000000246 0.000000142 0.000000089 4 8 -0.000000210 0.000000078 -0.000000155 5 1 -0.000000080 0.000000112 -0.000000053 6 7 -0.000000520 0.000000357 -0.000000354 7 7 -0.000000443 0.000000318 -0.000000287 8 7 -0.000000373 0.000000243 -0.000000234 9 7 0.000000194 -0.000000151 0.000000047 10 7 0.000000889 -0.000000569 0.000000344 11 6 -0.000000554 0.000000435 -0.000000360 12 6 -0.000000328 0.000000277 -0.000000436 13 6 -0.000000225 0.000000158 -0.000000227 14 6 -0.000000155 0.000000170 -0.000000082 15 6 -0.000000277 0.000000187 0.000000092 16 6 -0.000000401 0.000000212 0.000000057 17 6 -0.000000525 0.000000151 0.000000159 18 6 -0.000000534 0.000000221 0.000000278 19 6 -0.000000390 0.000000225 0.000000302 20 6 -0.000000438 0.000000146 0.000000081 21 6 -0.000000063 0.000000008 -0.000000017 22 6 0.000000084 0.000000015 -0.000000046 23 6 0.000000307 -0.000000134 -0.000000068 24 6 0.000000295 -0.000000173 -0.000000007 25 6 0.000000437 -0.000000277 0.000000094 26 6 0.000000583 -0.000000334 0.000000015 27 6 0.000000692 -0.000000418 0.000000136 28 6 0.000000675 -0.000000422 0.000000214 29 6 0.000000531 -0.000000342 0.000000221 30 6 0.000000422 -0.000000291 0.000000172 31 6 0.000000795 -0.000000527 0.000000237 32 1 -0.000000667 0.000000457 -0.000000327 33 1 -0.000000287 0.000000290 -0.000000410 34 1 -0.000000357 0.000000199 0.000000043 35 1 -0.000000626 0.000000240 0.000000390 36 1 -0.000000061 0.000000027 0.000000019 37 1 0.000000396 -0.000000182 -0.000000121 38 1 0.000000591 -0.000000304 -0.000000020 39 1 0.000000796 -0.000000452 0.000000078 40 1 0.000000526 -0.000000386 0.000000308 41 1 0.000000315 -0.000000232 0.000000196 42 1 -0.000000216 0.000000172 -0.000000203 43 1 -0.000000141 0.000000164 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000889 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000017 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 67 DE= 2.82D-11 DEPred=-1.94D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00361 0.00420 0.00449 0.00865 Eigenvalues --- 0.01236 0.01470 0.01489 0.01623 0.01739 Eigenvalues --- 0.01762 0.01833 0.01959 0.02010 0.02017 Eigenvalues --- 0.02022 0.02060 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02172 0.02250 Eigenvalues --- 0.02299 0.02315 0.02409 0.02430 0.02452 Eigenvalues --- 0.02557 0.03856 0.04457 0.04614 0.04948 Eigenvalues --- 0.05513 0.06300 0.06367 0.07090 0.07691 Eigenvalues --- 0.07858 0.08018 0.09519 0.12711 0.13170 Eigenvalues --- 0.15361 0.15533 0.15775 0.15895 0.15995 Eigenvalues --- 0.15997 0.16007 0.16008 0.16028 0.16172 Eigenvalues --- 0.16287 0.17297 0.19132 0.19826 0.22048 Eigenvalues --- 0.22661 0.22806 0.23085 0.23270 0.23752 Eigenvalues --- 0.23963 0.24289 0.24464 0.24585 0.24917 Eigenvalues --- 0.25052 0.25144 0.25469 0.25780 0.25990 Eigenvalues --- 0.26379 0.28171 0.31237 0.32902 0.33709 Eigenvalues --- 0.34436 0.34743 0.35053 0.35154 0.35316 Eigenvalues --- 0.35378 0.35402 0.35479 0.35574 0.35678 Eigenvalues --- 0.35964 0.35984 0.36513 0.36758 0.39198 Eigenvalues --- 0.39236 0.39884 0.40459 0.41778 0.41933 Eigenvalues --- 0.42317 0.43126 0.44157 0.44369 0.45005 Eigenvalues --- 0.45160 0.45915 0.46106 0.46136 0.48520 Eigenvalues --- 0.49015 0.49780 0.50635 0.50873 0.51089 Eigenvalues --- 0.52355 0.53228 0.54201 0.54744 0.55902 Eigenvalues --- 0.58752 0.64772 1.25584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.01720353D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.40440628D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06636 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91756 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25802 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05728 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08539 0.00000 0.00000 0.00004 0.00004 -3.08534 D80 0.05602 0.00000 0.00000 0.00004 0.00004 0.05606 D81 0.06653 0.00000 0.00000 0.00005 0.00005 0.06657 D82 -3.07525 0.00000 0.00000 0.00004 0.00004 -3.07521 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.791565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176951 5.324438 7.730519 2 9 0 -0.345254 7.440250 1.384818 3 9 0 2.915205 10.183506 4.809109 4 8 0 2.686212 5.923074 5.016024 5 1 0 1.735575 5.738101 4.988323 6 7 0 5.237213 6.058940 1.638489 7 7 0 4.965536 8.136528 2.516589 8 7 0 4.761334 7.181332 3.468197 9 7 0 1.864878 7.709847 8.758799 10 7 0 -0.067460 9.173210 15.990910 11 6 0 5.246103 7.410402 1.445890 12 6 0 4.925251 5.954677 2.919461 13 6 0 4.394421 7.546035 4.821061 14 6 0 2.881239 7.326785 5.120911 15 6 0 1.987800 8.114018 4.088868 16 6 0 1.181341 7.416932 3.179037 17 6 0 0.431727 8.130414 2.250213 18 6 0 0.407731 9.530773 2.237850 19 6 0 1.238083 10.190912 3.119455 20 6 0 2.023809 9.509812 4.007009 21 6 0 2.526956 7.837113 6.468036 22 6 0 2.183643 7.112162 7.598609 23 6 0 1.746370 5.482863 9.371887 24 6 0 1.628278 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077171 6.425038 12.171947 27 6 0 0.734196 6.899689 13.431089 28 6 0 0.574091 8.280096 13.638615 29 6 0 0.763076 9.173590 12.570390 30 6 0 1.105562 8.688934 11.315392 31 6 0 0.220106 8.773632 14.936600 32 1 0 5.471134 7.870673 0.493739 33 1 0 4.806395 5.042279 3.484523 34 1 0 1.164849 6.335417 3.135101 35 1 0 -0.299290 10.040437 1.586043 36 1 0 2.527816 8.913273 6.597167 37 1 0 1.593139 4.604663 9.982462 38 1 0 1.200876 5.356292 12.036547 39 1 0 0.590994 6.210124 14.255377 40 1 0 0.640049 10.238925 12.730608 41 1 0 1.252187 9.372722 10.488041 42 1 0 4.647679 8.595008 4.955575 43 1 0 4.965729 6.936641 5.525701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148853 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825986 4.967622 4.271596 0.000000 5 H 2.808126 4.495821 4.602746 0.968861 0.000000 6 N 6.856933 5.756415 5.697070 4.234833 4.856521 7 N 6.547451 5.474505 3.694539 4.042508 4.721712 8 N 5.319255 5.521299 3.770846 2.878388 3.680885 9 N 2.616281 7.702789 4.777262 4.227944 4.256876 10 N 9.385333 14.711160 11.616784 11.772604 11.666526 11 C 7.298459 5.591770 4.943119 4.638000 5.260154 12 C 5.576435 5.686852 5.049163 3.067552 3.808034 13 C 4.279907 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591204 3.634418 2.379413 2.479442 2.552963 16 C 5.107422 2.355898 3.649295 2.805489 2.529657 17 C 6.399458 1.352381 4.114705 4.195803 3.862697 18 C 7.140925 2.380112 3.650323 5.091681 4.869562 19 C 6.769486 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907923 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716708 4.213033 2.887256 2.983689 23 C 1.704285 8.485254 6.654410 4.477793 4.391002 24 C 2.575613 8.616094 6.109847 4.933609 4.885112 25 C 4.012640 9.845487 7.107092 6.396307 6.324686 26 C 4.706072 10.927767 8.468521 7.351749 7.246367 27 C 6.087647 12.106612 9.480443 8.693529 8.580929 28 C 6.797843 12.316902 9.330808 9.185079 9.090563 29 C 6.343450 11.373209 8.117209 8.445871 8.380697 30 C 5.031801 10.113377 6.916667 7.059071 7.009718 31 C 8.225192 13.628952 10.574374 10.612502 10.510914 32 H 8.349008 5.899971 5.523077 5.656854 6.221218 33 H 5.002207 6.057930 5.635898 2.759796 3.489343 34 H 4.812930 2.562139 4.546849 2.454067 2.029026 35 H 8.131851 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258370 7.722366 5.253430 5.123124 38 H 4.415384 10.963245 8.858713 7.198278 7.078782 39 H 6.772996 12.963066 10.508174 9.478290 9.349394 40 H 7.177405 11.727334 8.241939 9.073487 9.022227 41 H 4.984749 9.442189 5.972710 6.625667 6.609919 42 H 4.949893 6.246051 2.355046 3.315154 4.079625 43 H 3.903550 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982930 6.054688 0.000000 10 N 15.615064 14.420925 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822344 14.357886 13 C 3.612551 2.446517 1.448404 4.683076 12.137610 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559210 3.367414 2.991258 4.689000 12.124545 16 C 4.546156 3.908553 3.599371 5.629100 12.991848 17 C 5.268577 4.541632 4.596709 6.677761 13.789248 18 C 5.978023 4.774432 5.097792 6.925448 13.765911 19 C 5.937971 4.298587 4.646772 6.192798 12.977461 20 C 5.276777 3.572257 3.634030 5.083762 12.169659 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779130 5.883466 4.869248 1.343458 8.930067 23 C 8.504311 8.024966 6.843125 2.312873 7.792311 24 C 8.910694 8.072548 7.028157 1.347992 6.880270 25 C 10.333884 9.380047 8.391953 2.446206 5.404211 26 C 11.331095 10.548673 9.481576 3.731058 4.842222 27 C 12.651065 11.771164 10.749715 4.874945 3.516282 28 C 13.064505 11.958464 11.053402 5.079756 2.596638 29 C 12.215785 10.946007 10.139283 4.229035 3.519907 30 C 10.845731 9.624109 8.787264 2.841011 4.844685 31 C 14.469993 13.310961 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602002 14.043816 34 H 4.347464 4.251092 3.709613 5.831387 13.222839 35 H 6.819673 5.675313 6.109574 7.846254 14.432810 36 H 6.330603 4.816318 4.216476 2.561323 9.749125 37 H 9.220417 8.921120 7.688455 3.348636 7.728561 38 H 11.176106 10.608109 9.456440 4.089469 5.640437 39 H 13.446044 12.674652 11.605957 5.838178 3.496500 40 H 12.713824 11.289646 10.588962 4.865358 3.502268 41 H 10.255543 8.880381 8.148282 2.476050 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014386 43 H 3.994307 3.239519 2.082060 4.545992 11.826065 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418838 4.027708 3.610650 2.582374 1.401463 17 C 4.933920 5.037210 4.759590 3.858346 2.408793 18 C 5.341630 5.801814 5.148384 4.391793 2.816040 19 C 5.157158 5.619688 4.455705 3.861218 2.411498 20 C 4.620609 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678437 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576388 2.582961 3.655181 23 C 8.876089 7.208446 5.654986 4.770616 5.906908 24 C 9.076189 7.634023 5.697123 4.821063 5.816157 25 C 10.439633 9.060367 7.015974 6.190125 7.090583 26 C 11.549858 10.031822 8.142254 7.333820 8.307711 27 C 12.816517 11.355717 9.378037 8.593675 9.503852 28 C 13.086122 11.800018 9.637583 8.875979 9.655249 29 C 12.122741 10.992066 8.711354 7.961911 8.634747 30 C 10.778951 9.620699 7.368795 6.586355 7.302844 31 C 14.460923 13.209713 11.011631 10.272426 11.010592 32 H 1.081240 3.138974 4.471065 5.330487 5.011765 33 H 3.155530 1.079764 2.867901 3.406312 4.212516 34 H 4.545950 3.785775 3.839035 2.805753 2.179528 35 H 6.139064 6.765151 6.222403 5.474939 3.899488 36 H 6.015260 5.294006 2.916865 2.195718 2.687375 37 H 9.699968 7.925370 6.568022 5.718726 6.870647 38 H 11.521512 9.866625 8.188830 7.384611 8.449255 39 H 13.681874 12.138947 10.259485 9.483176 10.437135 40 H 12.512439 11.531537 9.160125 8.450502 9.000630 41 H 10.077824 9.080629 6.732390 5.970406 6.563145 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542038 5.719387 6.143393 5.516847 4.321326 23 C 6.512394 7.710775 8.310958 7.843276 6.713807 24 C 6.611917 7.705111 8.076169 7.444843 6.350595 25 C 7.918785 8.923528 9.173249 8.481609 7.461717 26 C 9.048046 10.087899 10.429766 9.805881 8.779417 27 C 10.274826 11.252473 11.502947 10.835859 9.863525 28 C 10.512687 11.390276 11.470367 10.711901 9.817419 29 C 9.563383 10.378057 10.344817 9.517391 8.662216 30 C 8.235534 9.107331 9.143163 8.333479 7.411443 31 C 11.874549 12.704446 12.722686 11.945287 11.101859 32 H 5.081243 5.343060 5.606773 5.495145 5.187860 33 H 4.344343 5.495254 6.406950 6.274914 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889014 4.886687 3.923041 2.705328 37 H 7.373265 8.577149 9.254771 8.856247 7.742868 38 H 9.094070 10.200965 10.680348 10.143444 9.077579 39 H 11.157518 12.158818 12.469212 11.843739 10.861397 40 H 9.974425 10.692423 10.519193 9.629860 8.862708 41 H 7.566484 8.371278 8.294802 7.413884 6.528244 42 H 4.069331 5.030813 5.122387 4.188507 2.936211 43 H 4.478740 5.719362 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491237 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642641 5.716692 4.240630 32 H 6.660446 7.865247 9.919527 10.075920 11.420020 33 H 4.680629 5.299901 6.649731 7.247978 8.695847 34 H 3.901139 4.643724 6.321591 6.648672 8.021571 35 H 6.056084 7.133771 9.250707 8.982389 10.017958 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238692 4.872803 2.722865 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967706 6.204575 5.926642 4.637591 3.412105 41 H 4.488159 3.785044 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132443 5.934986 7.127303 43 H 2.765223 3.473868 5.222154 5.384246 6.697784 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560944 13.811459 14.033404 13.027237 11.697690 33 H 9.554604 10.907197 11.467408 10.768897 9.397700 34 H 9.037715 10.320428 10.698345 9.861101 8.512328 35 H 11.270630 12.297866 12.211719 11.069594 9.922722 36 H 6.274859 7.346706 7.334845 6.233897 4.933030 37 H 2.893757 4.230597 5.283438 5.316152 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338664 9.488086 9.596274 8.567981 7.280294 43 H 7.717202 8.966738 9.322592 8.502580 7.175789 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888255 4.169710 0.000000 34 H 12.087713 5.279952 3.880098 0.000000 35 H 13.420579 6.260894 7.392822 4.274395 0.000000 36 H 8.653969 6.855798 5.464894 4.526468 5.862967 37 H 6.618837 10.758324 7.262213 7.075684 10.179822 38 H 4.588075 12.561594 9.286307 8.955207 11.550097 39 H 2.678282 14.695438 11.625179 11.135778 13.265592 40 H 2.681387 13.367459 11.395335 10.372393 11.185843 41 H 4.605842 10.951791 8.968522 7.956040 9.060821 42 H 10.920447 4.594641 3.848516 4.533209 6.157557 43 H 10.698621 5.142810 2.789338 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633230 2.222179 0.000000 39 H 8.349041 4.673286 2.454423 0.000000 40 H 6.552872 6.340789 4.963502 4.307965 0.000000 41 H 4.120343 4.806896 4.304907 4.963067 2.480752 42 H 2.699988 7.107930 8.515274 10.422605 8.900264 43 H 3.316404 6.056006 7.685228 9.791495 9.029246 41 42 43 41 H 0.000000 42 H 6.537765 0.000000 43 H 6.659557 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876913512 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000039 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2511 1768. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000000045 -0.000000140 2 9 -0.000000563 0.000000251 0.000000248 3 9 -0.000000274 0.000000157 0.000000091 4 8 -0.000000134 0.000000151 -0.000000145 5 1 -0.000000173 0.000000093 -0.000000065 6 7 -0.000000479 0.000000407 -0.000000443 7 7 -0.000000482 0.000000313 -0.000000245 8 7 -0.000000325 0.000000297 -0.000000300 9 7 0.000000180 -0.000000082 0.000000029 10 7 0.000000897 -0.000000582 0.000000309 11 6 -0.000000563 0.000000362 -0.000000312 12 6 -0.000000394 0.000000320 -0.000000363 13 6 -0.000000224 0.000000173 -0.000000249 14 6 -0.000000165 0.000000113 -0.000000122 15 6 -0.000000322 0.000000102 0.000000035 16 6 -0.000000362 0.000000194 0.000000113 17 6 -0.000000469 0.000000285 0.000000231 18 6 -0.000000517 0.000000243 0.000000323 19 6 -0.000000527 0.000000127 0.000000173 20 6 -0.000000331 0.000000169 0.000000116 21 6 -0.000000045 0.000000052 -0.000000056 22 6 0.000000070 -0.000000070 0.000000001 23 6 0.000000305 -0.000000158 -0.000000080 24 6 0.000000324 -0.000000195 0.000000037 25 6 0.000000434 -0.000000257 0.000000070 26 6 0.000000569 -0.000000330 0.000000037 27 6 0.000000681 -0.000000428 0.000000101 28 6 0.000000675 -0.000000434 0.000000202 29 6 0.000000552 -0.000000347 0.000000231 30 6 0.000000435 -0.000000293 0.000000155 31 6 0.000000780 -0.000000492 0.000000312 32 1 -0.000000668 0.000000450 -0.000000315 33 1 -0.000000288 0.000000243 -0.000000410 34 1 -0.000000357 0.000000191 0.000000030 35 1 -0.000000591 0.000000227 0.000000412 36 1 -0.000000068 0.000000043 0.000000051 37 1 0.000000393 -0.000000197 -0.000000112 38 1 0.000000574 -0.000000323 -0.000000031 39 1 0.000000784 -0.000000465 0.000000089 40 1 0.000000533 -0.000000361 0.000000314 41 1 0.000000329 -0.000000223 0.000000194 42 1 -0.000000227 0.000000179 -0.000000192 43 1 -0.000000115 0.000000143 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000897 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000016 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 68 DE= 2.27D-11 DEPred=-3.79D-12 R=-6.00D+00 Trust test=-6.00D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00374 0.00414 0.00446 0.00873 Eigenvalues --- 0.01235 0.01471 0.01490 0.01623 0.01739 Eigenvalues --- 0.01763 0.01835 0.01960 0.02012 0.02018 Eigenvalues --- 0.02029 0.02065 0.02084 0.02090 0.02127 Eigenvalues --- 0.02136 0.02139 0.02161 0.02172 0.02251 Eigenvalues --- 0.02288 0.02319 0.02410 0.02433 0.02452 Eigenvalues --- 0.02559 0.03852 0.04465 0.04616 0.04950 Eigenvalues --- 0.05513 0.06324 0.06391 0.07104 0.07700 Eigenvalues --- 0.07863 0.08019 0.09531 0.12710 0.13119 Eigenvalues --- 0.15369 0.15528 0.15793 0.15896 0.15995 Eigenvalues --- 0.15998 0.16007 0.16008 0.16031 0.16171 Eigenvalues --- 0.16289 0.17266 0.19139 0.19869 0.22052 Eigenvalues --- 0.22717 0.22818 0.23103 0.23229 0.23756 Eigenvalues --- 0.23963 0.24290 0.24484 0.24583 0.24915 Eigenvalues --- 0.25051 0.25150 0.25470 0.25779 0.25971 Eigenvalues --- 0.26407 0.28174 0.31275 0.32950 0.33704 Eigenvalues --- 0.34437 0.34746 0.35051 0.35160 0.35319 Eigenvalues --- 0.35374 0.35402 0.35480 0.35574 0.35685 Eigenvalues --- 0.35965 0.35979 0.36561 0.36769 0.39208 Eigenvalues --- 0.39272 0.39885 0.40394 0.41768 0.41935 Eigenvalues --- 0.42263 0.43075 0.44160 0.44400 0.45018 Eigenvalues --- 0.45144 0.45897 0.46101 0.46137 0.48551 Eigenvalues --- 0.49025 0.49830 0.50645 0.50864 0.51122 Eigenvalues --- 0.52355 0.53252 0.54164 0.54754 0.55878 Eigenvalues --- 0.58774 0.64811 1.25572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.24300985D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.96727277D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65640 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 0.00001 0.00001 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91756 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 -0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08534 -0.00000 0.00000 -0.00005 -0.00005 -3.08539 D80 0.05606 -0.00000 0.00000 -0.00005 -0.00005 0.05601 D81 0.06657 -0.00000 0.00000 -0.00006 -0.00006 0.06652 D82 -3.07521 -0.00000 0.00000 -0.00005 -0.00005 -3.07526 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00001 -0.00001 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.253357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176965 5.324437 7.730523 2 9 0 -0.345256 7.440221 1.384825 3 9 0 2.915188 10.183506 4.809106 4 8 0 2.686226 5.923072 5.016028 5 1 0 1.735591 5.738093 4.988326 6 7 0 5.237215 6.058959 1.638482 7 7 0 4.965531 8.136545 2.516587 8 7 0 4.761336 7.181347 3.468194 9 7 0 1.864881 7.709846 8.758800 10 7 0 -0.067461 9.173217 15.990907 11 6 0 5.246098 7.410422 1.445886 12 6 0 4.925256 5.954693 2.919455 13 6 0 4.394423 7.546046 4.821060 14 6 0 2.881244 7.326785 5.120913 15 6 0 1.987798 8.114010 4.088870 16 6 0 1.181342 7.416916 3.179041 17 6 0 0.431722 8.130391 2.250217 18 6 0 0.407714 9.530750 2.237852 19 6 0 1.238063 10.190896 3.119456 20 6 0 2.023796 9.509804 4.007009 21 6 0 2.526960 7.837112 6.468037 22 6 0 2.183651 7.112161 7.598611 23 6 0 1.746380 5.482862 9.371890 24 6 0 1.628282 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077111 6.425034 12.171933 27 6 0 0.734136 6.899687 13.431075 28 6 0 0.574090 8.280099 13.638614 29 6 0 0.763135 9.173596 12.570402 30 6 0 1.105621 8.688939 11.315405 31 6 0 0.220105 8.773637 14.936598 32 1 0 5.471126 7.870696 0.493735 33 1 0 4.806405 5.042293 3.484515 34 1 0 1.164859 6.335401 3.135106 35 1 0 -0.299311 10.040408 1.586046 36 1 0 2.527815 8.913272 6.597167 37 1 0 1.593157 4.604661 9.982466 38 1 0 1.200764 5.356284 12.036523 39 1 0 0.590885 6.210119 14.255353 40 1 0 0.640154 10.238935 12.730630 41 1 0 1.252291 9.372730 10.488064 42 1 0 4.647675 8.595021 4.955574 43 1 0 4.965738 6.936655 5.525697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148847 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495818 4.602746 0.968861 0.000000 6 N 6.856939 5.756406 5.697065 4.234835 4.856519 7 N 6.547455 5.474506 3.694536 4.042511 4.721713 8 N 5.319260 5.521297 3.770844 2.878389 3.680885 9 N 2.616280 7.702786 4.777261 4.227944 4.256877 10 N 9.385335 14.711156 11.616780 11.772604 11.666528 11 C 7.298463 5.591767 4.943115 4.638003 5.260155 12 C 5.576441 5.686843 5.049160 3.067552 3.808032 13 C 4.279911 5.855209 3.023984 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552961 16 C 5.107418 2.355898 3.649295 2.805488 2.529654 17 C 6.399453 1.352381 4.114705 4.195802 3.862694 18 C 7.140920 2.380112 3.650323 5.091681 4.869559 19 C 6.769483 3.616913 2.380698 4.889630 4.854654 20 C 5.604044 4.095294 1.375433 3.784386 3.907921 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983690 23 C 1.704285 8.485246 6.654410 4.477793 4.391001 24 C 2.575613 8.616087 6.109847 4.933609 4.885112 25 C 4.012641 9.845481 7.107091 6.396307 6.324686 26 C 4.706073 10.927737 8.468522 7.351748 7.246358 27 C 6.087648 12.106585 9.480444 8.693529 8.580922 28 C 6.797844 12.316897 9.330805 9.185079 9.090565 29 C 6.343451 11.373225 8.117202 8.445872 8.380706 30 C 5.031802 10.113395 6.916661 7.059071 7.009728 31 C 8.225193 13.628947 10.574371 10.612502 10.510916 32 H 8.349013 5.899969 5.523073 5.656857 6.221218 33 H 5.002214 6.057918 5.635895 2.759794 3.489339 34 H 4.812927 2.562139 4.546850 2.454066 2.029024 35 H 8.131846 2.608366 4.554294 6.134383 5.850320 36 H 3.779858 6.131307 2.227267 3.386206 3.646608 37 H 2.435192 9.258363 7.722366 5.253429 5.123123 38 H 4.415385 10.963196 8.858719 7.198278 7.078764 39 H 6.772997 12.963024 10.508176 9.478289 9.349382 40 H 7.177406 11.727367 8.241930 9.073487 9.022241 41 H 4.984749 9.442230 5.972700 6.625668 6.609938 42 H 4.949895 6.246052 2.355048 3.315154 4.079625 43 H 3.903557 6.753300 3.906444 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049658 6.982931 6.054690 0.000000 10 N 15.615066 14.420922 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585217 12 C 1.322529 2.219099 1.353759 6.822346 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559204 3.367414 2.991256 4.688998 12.124542 16 C 4.546149 3.908554 3.599368 5.629098 12.991845 17 C 5.268569 4.541632 4.596706 6.677758 13.789243 18 C 5.978014 4.774432 5.097789 6.925445 13.765905 19 C 5.937963 4.298585 4.646769 6.192796 12.977455 20 C 5.276770 3.572254 3.634027 5.083761 12.169654 21 C 5.816521 4.652982 3.797568 2.387915 9.959982 22 C 6.779132 5.883467 4.869250 1.343458 8.930067 23 C 8.504317 8.024970 6.843131 2.312873 7.792313 24 C 8.910699 8.072550 7.028161 1.347992 6.880270 25 C 10.333888 9.380048 8.391957 2.446205 5.404212 26 C 11.331111 10.548687 9.481593 3.731059 4.842222 27 C 12.651079 11.771175 10.749729 4.874946 3.516282 28 C 13.064508 11.958463 11.053403 5.079755 2.596638 29 C 12.215778 10.945995 10.139273 4.229033 3.519908 30 C 10.845723 9.624097 8.787252 2.841008 4.844685 31 C 14.469995 13.310959 12.437141 6.480905 1.163583 32 H 2.155817 2.101959 3.134710 9.018989 16.508630 33 H 2.151057 3.246012 2.139590 6.602006 14.043822 34 H 4.347458 4.251093 3.709611 5.831386 13.222838 35 H 6.819663 5.675312 6.109571 7.846250 14.432803 36 H 6.330601 4.816316 4.216474 2.561322 9.749122 37 H 9.220424 8.921124 7.688460 3.348636 7.728565 38 H 11.176133 10.608134 9.456468 4.089472 5.640437 39 H 13.446065 12.674670 11.605978 5.838179 3.496500 40 H 12.713808 11.289624 10.588943 4.865356 3.502268 41 H 10.255525 8.880357 8.148259 2.476046 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014384 43 H 3.994307 3.239518 2.082060 4.545997 11.826070 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254047 3.828687 2.578862 1.575780 0.000000 16 C 4.418836 4.027701 3.610649 2.582374 1.401463 17 C 4.933916 5.037201 4.759590 3.858346 2.408793 18 C 5.341625 5.801806 5.148384 4.391793 2.816040 19 C 5.157152 5.619681 4.455705 3.861219 2.411498 20 C 4.620604 4.715936 3.184163 2.596453 1.398656 21 C 5.726934 4.678436 2.506925 1.483474 2.455159 22 C 6.879213 5.545325 3.576390 2.582961 3.655180 23 C 8.876094 7.208453 5.654991 4.770616 5.906905 24 C 9.076192 7.634028 5.697127 4.821063 5.816154 25 C 10.439636 9.060372 7.015977 6.190125 7.090580 26 C 11.549872 10.031839 8.142271 7.333822 8.307702 27 C 12.816528 11.355732 9.378051 8.593677 9.503844 28 C 13.086123 11.800022 9.637585 8.875979 9.655246 29 C 12.122730 10.992059 8.711342 7.961908 8.634750 30 C 10.778940 9.620691 7.368782 6.586352 7.302848 31 C 14.460922 13.209717 11.011632 10.272425 11.010589 32 H 1.081240 3.138974 4.471065 5.330488 5.011763 33 H 3.155530 1.079764 2.867901 3.406310 4.212509 34 H 4.545949 3.785767 3.839035 2.805753 2.179528 35 H 6.139058 6.765142 6.222403 5.474939 3.899487 36 H 6.015257 5.294005 2.916864 2.195719 2.687377 37 H 9.699973 7.925377 6.568025 5.718726 6.870644 38 H 11.521537 9.866654 8.188860 7.384616 8.449241 39 H 13.681892 12.138970 10.259507 9.483179 10.437123 40 H 12.512420 11.531522 9.160104 8.450497 9.000637 41 H 10.077803 9.080610 6.732362 5.970401 6.563157 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542037 5.719385 6.143391 5.516845 4.321325 23 C 6.512389 7.710769 8.310952 7.843272 6.713805 24 C 6.611913 7.705106 8.076164 7.444839 6.350592 25 C 7.918781 8.923523 9.173243 8.481604 7.461714 26 C 9.048028 10.087875 10.429742 9.805864 8.779409 27 C 10.274810 11.252451 11.502924 10.835843 9.863517 28 C 10.512683 11.390270 11.470361 10.711895 9.817415 29 C 9.563393 10.378069 10.344828 9.517397 8.662217 30 C 8.235545 9.107346 9.143177 8.333487 7.411445 31 C 11.874546 12.704441 12.722679 11.945281 11.101855 32 H 5.081242 5.343058 5.606769 5.495140 5.187855 33 H 4.344333 5.495243 6.406941 6.274906 5.289098 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966820 4.889016 4.886689 3.923043 2.705329 37 H 7.373260 8.577143 9.254765 8.856242 7.742866 38 H 9.094041 10.200926 10.680311 10.143420 9.077567 39 H 11.157494 12.158785 12.469180 11.843717 10.861386 40 H 9.974444 10.692448 10.519217 9.629874 8.862713 41 H 7.566509 8.371311 8.294833 7.413905 6.528253 42 H 4.069331 5.030814 5.122388 4.188509 2.936212 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826116 3.621706 2.557840 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013641 4.416901 3.789419 2.429174 28 C 7.444938 6.358962 5.234858 4.283654 2.807575 29 C 6.491234 5.566515 4.981844 3.770189 2.428846 30 C 5.122771 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660445 7.865248 9.919532 10.075922 11.420021 33 H 4.680629 5.299904 6.649740 7.247985 8.695854 34 H 3.901139 4.643724 6.321587 6.648669 8.021568 35 H 6.056084 7.133769 9.250699 8.982383 10.017951 36 H 1.083879 2.089339 4.480786 3.885765 4.940460 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238697 4.872806 2.722864 2.752467 2.168749 39 H 8.187660 6.903824 5.070728 4.664786 3.412141 40 H 6.967701 6.204573 5.926644 4.637591 3.412105 41 H 4.488152 3.785041 4.076891 2.677504 2.150975 42 H 2.712822 3.905885 6.132446 5.934988 7.127305 43 H 2.765225 3.473872 5.222162 5.384253 6.697791 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560956 13.811469 14.033403 13.027225 11.697679 33 H 9.554624 10.907215 11.467415 10.768892 9.397695 34 H 9.037698 10.320412 10.698343 9.861112 8.512341 35 H 11.270602 12.297839 12.211712 11.069608 9.922738 36 H 6.274862 7.346707 7.334843 6.233891 4.933024 37 H 2.893757 4.230598 5.283442 5.316156 4.323857 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338682 9.488101 9.596273 8.567964 7.280276 43 H 7.717230 8.966762 9.322598 8.502567 7.175773 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888261 4.169710 0.000000 34 H 12.087712 5.279953 3.880087 0.000000 35 H 13.420572 6.260889 7.392812 4.274395 0.000000 36 H 8.653966 6.855795 5.464893 4.526470 5.862969 37 H 6.618841 10.758329 7.262221 7.075680 10.179816 38 H 4.588075 12.561617 9.286338 8.955177 11.550053 39 H 2.678282 14.695454 11.625204 11.135754 13.265552 40 H 2.681387 13.367440 11.395323 10.372414 11.185873 41 H 4.605842 10.951770 8.968506 7.956066 9.060860 42 H 10.920446 4.594640 3.848516 4.533210 6.157559 43 H 10.698626 5.142810 2.789340 4.530245 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633236 2.222174 0.000000 39 H 8.349044 4.673286 2.454423 0.000000 40 H 6.552863 6.340794 4.963502 4.307965 0.000000 41 H 4.120332 4.806901 4.304907 4.963067 2.480752 42 H 2.699985 7.107932 8.515307 10.422629 8.900235 43 H 3.316404 6.056013 7.685275 9.791531 9.029219 41 42 43 41 H 0.000000 42 H 6.537729 0.000000 43 H 6.659522 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1879012058 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000048 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2926 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2926 229. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000138 -0.000000085 -0.000000098 2 9 -0.000000551 0.000000257 0.000000258 3 9 -0.000000231 0.000000128 0.000000098 4 8 -0.000000286 0.000000031 -0.000000164 5 1 0.000000004 0.000000131 -0.000000046 6 7 -0.000000525 0.000000333 -0.000000298 7 7 -0.000000432 0.000000332 -0.000000310 8 7 -0.000000381 0.000000224 -0.000000219 9 7 0.000000203 -0.000000203 0.000000048 10 7 0.000000886 -0.000000558 0.000000370 11 6 -0.000000557 0.000000474 -0.000000380 12 6 -0.000000316 0.000000234 -0.000000470 13 6 -0.000000224 0.000000146 -0.000000216 14 6 -0.000000150 0.000000194 -0.000000058 15 6 -0.000000235 0.000000236 0.000000138 16 6 -0.000000416 0.000000221 0.000000031 17 6 -0.000000569 0.000000038 0.000000115 18 6 -0.000000559 0.000000210 0.000000228 19 6 -0.000000283 0.000000337 0.000000415 20 6 -0.000000485 0.000000114 0.000000057 21 6 -0.000000085 -0.000000003 0.000000017 22 6 0.000000089 0.000000065 -0.000000074 23 6 0.000000308 -0.000000105 -0.000000063 24 6 0.000000291 -0.000000161 -0.000000026 25 6 0.000000430 -0.000000286 0.000000108 26 6 0.000000594 -0.000000336 -0.000000011 27 6 0.000000689 -0.000000407 0.000000163 28 6 0.000000677 -0.000000414 0.000000218 29 6 0.000000527 -0.000000339 0.000000221 30 6 0.000000417 -0.000000301 0.000000182 31 6 0.000000800 -0.000000555 0.000000182 32 1 -0.000000667 0.000000463 -0.000000330 33 1 -0.000000287 0.000000321 -0.000000411 34 1 -0.000000360 0.000000203 0.000000057 35 1 -0.000000659 0.000000251 0.000000369 36 1 -0.000000056 0.000000010 0.000000000 37 1 0.000000398 -0.000000168 -0.000000132 38 1 0.000000594 -0.000000288 -0.000000014 39 1 0.000000801 -0.000000442 0.000000069 40 1 0.000000526 -0.000000406 0.000000305 41 1 0.000000310 -0.000000240 0.000000202 42 1 -0.000000209 0.000000162 -0.000000210 43 1 -0.000000157 0.000000179 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000886 RMS 0.000000336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000035 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 69 DE= -1.73D-11 DEPred=-5.25D-12 R= 3.29D+00 Trust test= 3.29D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00356 0.00422 0.00449 0.00864 Eigenvalues --- 0.01235 0.01470 0.01489 0.01623 0.01739 Eigenvalues --- 0.01762 0.01833 0.01959 0.02008 0.02017 Eigenvalues --- 0.02020 0.02058 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02172 0.02250 Eigenvalues --- 0.02305 0.02314 0.02410 0.02432 0.02452 Eigenvalues --- 0.02565 0.03857 0.04462 0.04614 0.04948 Eigenvalues --- 0.05511 0.06294 0.06360 0.07086 0.07687 Eigenvalues --- 0.07850 0.08018 0.09517 0.12709 0.13178 Eigenvalues --- 0.15341 0.15524 0.15774 0.15892 0.15995 Eigenvalues --- 0.15997 0.16007 0.16008 0.16027 0.16174 Eigenvalues --- 0.16286 0.17291 0.19122 0.19813 0.22047 Eigenvalues --- 0.22650 0.22808 0.23081 0.23272 0.23752 Eigenvalues --- 0.23961 0.24291 0.24458 0.24587 0.24918 Eigenvalues --- 0.25052 0.25148 0.25470 0.25781 0.25996 Eigenvalues --- 0.26373 0.28182 0.31226 0.32893 0.33706 Eigenvalues --- 0.34438 0.34741 0.35056 0.35151 0.35315 Eigenvalues --- 0.35378 0.35402 0.35476 0.35574 0.35676 Eigenvalues --- 0.35965 0.35986 0.36505 0.36755 0.39209 Eigenvalues --- 0.39238 0.39885 0.40455 0.41788 0.41935 Eigenvalues --- 0.42316 0.43164 0.44161 0.44354 0.45000 Eigenvalues --- 0.45146 0.45925 0.46115 0.46140 0.48487 Eigenvalues --- 0.49027 0.49775 0.50639 0.50907 0.51089 Eigenvalues --- 0.52351 0.53193 0.54235 0.54750 0.56023 Eigenvalues --- 0.58750 0.64766 1.25581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.26285837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.71756611D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 -0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54733 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 -0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 -0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 -0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00001 -0.00001 3.13372 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00001 0.00001 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91756 0.00000 0.00000 0.00001 0.00001 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25802 0.00000 0.00000 0.00001 0.00001 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00001 0.00001 0.00490 D79 -3.08539 0.00000 0.00000 0.00007 0.00007 -3.08533 D80 0.05601 0.00000 0.00000 0.00006 0.00006 0.05608 D81 0.06652 0.00000 0.00000 0.00007 0.00007 0.06659 D82 -3.07526 0.00000 0.00000 0.00007 0.00007 -3.07519 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00001 0.00001 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00001 -0.00001 3.13561 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.429443D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176947 5.324439 7.730518 2 9 0 -0.345252 7.440257 1.384814 3 9 0 2.915208 10.183506 4.809109 4 8 0 2.686207 5.923074 5.016023 5 1 0 1.735570 5.738103 4.988321 6 7 0 5.237212 6.058935 1.638491 7 7 0 4.965539 8.136524 2.516592 8 7 0 4.761333 7.181329 3.468199 9 7 0 1.864877 7.709847 8.758799 10 7 0 -0.067458 9.173208 15.990911 11 6 0 5.246105 7.410398 1.445893 12 6 0 4.925248 5.954673 2.919463 13 6 0 4.394419 7.546033 4.821063 14 6 0 2.881236 7.326785 5.120911 15 6 0 1.987800 8.114020 4.088867 16 6 0 1.181341 7.416935 3.179034 17 6 0 0.431730 8.130419 2.250210 18 6 0 0.407736 9.530778 2.237847 19 6 0 1.238088 10.190915 3.119454 20 6 0 2.023812 9.509813 4.007008 21 6 0 2.526954 7.837113 6.468036 22 6 0 2.183641 7.112163 7.598608 23 6 0 1.746367 5.482863 9.371887 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077187 6.425039 12.171950 27 6 0 0.734213 6.899689 13.431093 28 6 0 0.574092 8.280095 13.638616 29 6 0 0.763062 9.173588 12.570387 30 6 0 1.105548 8.688933 11.315390 31 6 0 0.220108 8.773630 14.936601 32 1 0 5.471139 7.870669 0.493742 33 1 0 4.806388 5.042276 3.484524 34 1 0 1.164847 6.335421 3.135098 35 1 0 -0.299282 10.040443 1.586039 36 1 0 2.527815 8.913273 6.597166 37 1 0 1.593135 4.604663 9.982462 38 1 0 1.200906 5.356294 12.036553 39 1 0 0.591023 6.210125 14.255384 40 1 0 0.640022 10.238922 12.730603 41 1 0 1.252160 9.372721 10.488035 42 1 0 4.647679 8.595005 4.955577 43 1 0 4.965726 6.936637 5.525703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148856 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967622 4.271596 0.000000 5 H 2.808127 4.495822 4.602746 0.968861 0.000000 6 N 6.856931 5.756413 5.697070 4.234833 4.856521 7 N 6.547450 5.474505 3.694541 4.042508 4.721713 8 N 5.319254 5.521299 3.770847 2.878388 3.680885 9 N 2.616281 7.702792 4.777262 4.227944 4.256876 10 N 9.385333 14.711165 11.616785 11.772604 11.666527 11 C 7.298457 5.591770 4.943120 4.638000 5.260155 12 C 5.576434 5.686850 5.049164 3.067551 3.808034 13 C 4.279906 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107424 2.355898 3.649295 2.805489 2.529657 17 C 6.399460 1.352381 4.114705 4.195803 3.862697 18 C 7.140927 2.380112 3.650323 5.091681 4.869562 19 C 6.769488 3.616913 2.380698 4.889631 4.854657 20 C 5.604047 4.095294 1.375433 3.784386 3.907923 21 C 2.833708 5.852026 2.899713 2.407747 2.687320 22 C 1.792596 6.716709 4.213033 2.887256 2.983690 23 C 1.704285 8.485257 6.654410 4.477793 4.391003 24 C 2.575613 8.616097 6.109847 4.933609 4.885113 25 C 4.012640 9.845492 7.107092 6.396307 6.324686 26 C 4.706072 10.927777 8.468520 7.351748 7.246370 27 C 6.087647 12.106622 9.480443 8.693529 8.580932 28 C 6.797843 12.316907 9.330808 9.185079 9.090564 29 C 6.343450 11.373208 8.117210 8.445871 8.380695 30 C 5.031801 10.113375 6.916668 7.059070 7.009716 31 C 8.225192 13.628957 10.574375 10.612501 10.510915 32 H 8.349007 5.899971 5.523079 5.656854 6.221218 33 H 5.002204 6.057928 5.635898 2.759795 3.489342 34 H 4.812932 2.562139 4.546849 2.454067 2.029027 35 H 8.131853 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258374 7.722366 5.253430 5.123125 38 H 4.415383 10.963260 8.858711 7.198278 7.078786 39 H 6.772996 12.963079 10.508173 9.478290 9.349398 40 H 7.177405 11.727329 8.241942 9.073487 9.022224 41 H 4.984749 9.442181 5.972713 6.625667 6.609915 42 H 4.949892 6.246050 2.355046 3.315154 4.079625 43 H 3.903548 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049655 6.982930 6.054687 0.000000 10 N 15.615063 14.420925 13.568461 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822342 14.357885 13 C 3.612551 2.446517 1.448404 4.683074 12.137610 14 C 4.391505 3.432561 2.507464 3.796571 11.413193 15 C 4.559209 3.367415 2.991258 4.689001 12.124547 16 C 4.546155 3.908554 3.599370 5.629102 12.991851 17 C 5.268577 4.541632 4.596709 6.677763 13.789252 18 C 5.978022 4.774433 5.097792 6.925450 13.765916 19 C 5.937971 4.298588 4.646771 6.192800 12.977465 20 C 5.276777 3.572257 3.634030 5.083764 12.169661 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779129 5.883466 4.869247 1.343458 8.930067 23 C 8.504309 8.024965 6.843123 2.312873 7.792310 24 C 8.910693 8.072547 7.028156 1.347992 6.880270 25 C 10.333882 9.380046 8.391952 2.446206 5.404211 26 C 11.331090 10.548669 9.481571 3.731058 4.842222 27 C 12.651060 11.771160 10.749710 4.874945 3.516282 28 C 13.064503 11.958463 11.053400 5.079756 2.596638 29 C 12.215787 10.946010 10.139285 4.229035 3.519907 30 C 10.845732 9.624112 8.787266 2.841011 4.844685 31 C 14.469992 13.310961 12.437138 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602000 14.043814 34 H 4.347463 4.251092 3.709613 5.831389 13.222842 35 H 6.819671 5.675313 6.109573 7.846257 14.432816 36 H 6.330604 4.816319 4.216476 2.561323 9.749126 37 H 9.220415 8.921119 7.688453 3.348636 7.728560 38 H 11.176099 10.608101 9.456431 4.089468 5.640437 39 H 13.446038 12.674646 11.605951 5.838178 3.496500 40 H 12.713827 11.289651 10.588967 4.865359 3.502268 41 H 10.255547 8.880387 8.148288 2.476051 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014385 43 H 3.994307 3.239519 2.082060 4.545990 11.826063 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418838 4.027707 3.610650 2.582374 1.401463 17 C 4.933920 5.037209 4.759590 3.858346 2.408793 18 C 5.341630 5.801813 5.148384 4.391793 2.816040 19 C 5.157158 5.619688 4.455704 3.861218 2.411498 20 C 4.620609 4.715942 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545322 3.576387 2.582961 3.655182 23 C 8.876088 7.208444 5.654984 4.770615 5.906909 24 C 9.076188 7.634021 5.697121 4.821062 5.816158 25 C 10.439632 9.060365 7.015972 6.190125 7.090585 26 C 11.549854 10.031817 8.142248 7.333819 8.307714 27 C 12.816513 11.355712 9.378032 8.593675 9.503855 28 C 13.086122 11.800016 9.637582 8.875979 9.655250 29 C 12.122743 10.992068 8.711356 7.961912 8.634747 30 C 10.778953 9.620700 7.368798 6.586356 7.302844 31 C 14.460922 13.209712 11.011630 10.272426 11.010593 32 H 1.081240 3.138974 4.471065 5.330488 5.011765 33 H 3.155530 1.079764 2.867901 3.406311 4.212515 34 H 4.545950 3.785773 3.839035 2.805753 2.179528 35 H 6.139063 6.765150 6.222403 5.474939 3.899488 36 H 6.015260 5.294006 2.916865 2.195718 2.687375 37 H 9.699967 7.925368 6.568020 5.718726 6.870648 38 H 11.521505 9.866617 8.188821 7.384609 8.449259 39 H 13.681868 12.138940 10.259478 9.483175 10.437139 40 H 12.512443 11.531541 9.160130 8.450503 9.000629 41 H 10.077829 9.080634 6.732396 5.970407 6.563143 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718692 5.025344 4.291219 3.017902 22 C 4.542040 5.719389 6.143395 5.516848 4.321327 23 C 6.512396 7.710778 8.310961 7.843279 6.713809 24 C 6.611919 7.705114 8.076173 7.444846 6.350596 25 C 7.918787 8.923532 9.173253 8.481613 7.461719 26 C 9.048052 10.087907 10.429774 9.805887 8.779420 27 C 10.274832 11.252481 11.502955 10.835865 9.863528 28 C 10.512690 11.390280 11.470372 10.711905 9.817422 29 C 9.563383 10.378056 10.344817 9.517392 8.662217 30 C 8.235533 9.107330 9.143163 8.333480 7.411443 31 C 11.874552 12.704450 12.722690 11.945291 11.101861 32 H 5.081243 5.343060 5.606773 5.495145 5.187861 33 H 4.344341 5.495252 6.406949 6.274913 5.289103 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373267 8.577152 9.254774 8.856249 7.742869 38 H 9.094079 10.200977 10.680360 10.143452 9.077582 39 H 11.157526 12.158829 12.469223 11.843746 10.861401 40 H 9.974423 10.692419 10.519190 9.629859 8.862708 41 H 7.566479 8.371272 8.294796 7.413881 6.528243 42 H 4.069330 5.030813 5.122386 4.188506 2.936211 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052307 4.755190 3.029167 2.516731 1.405228 27 C 7.250989 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122776 4.178870 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642640 5.716692 4.240630 32 H 6.660446 7.865247 9.919526 10.075919 11.420019 33 H 4.680628 5.299899 6.649729 7.247975 8.695845 34 H 3.901139 4.643726 6.321594 6.648674 8.021573 35 H 6.056085 7.133774 9.250711 8.982393 10.017963 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238690 4.872802 2.722866 2.752466 2.168749 39 H 8.187656 6.903823 5.070728 4.664785 3.412141 40 H 6.967708 6.204576 5.926641 4.637591 3.412105 41 H 4.488160 3.785045 4.076889 2.677504 2.150975 42 H 2.712823 3.905883 6.132441 5.934984 7.127301 43 H 2.765223 3.473866 5.222151 5.384243 6.697781 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560940 13.811456 14.033404 13.027239 11.697692 33 H 9.554599 10.907192 11.467406 10.768897 9.397701 34 H 9.037721 10.320433 10.698347 9.861100 8.512326 35 H 11.270641 12.297876 12.211725 11.069594 9.922721 36 H 6.274858 7.346705 7.334845 6.233898 4.933032 37 H 2.893757 4.230596 5.283437 5.316150 4.323852 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338658 9.488081 9.596273 8.567984 7.280298 43 H 7.717193 8.966730 9.322590 8.502583 7.175792 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888253 4.169710 0.000000 34 H 12.087716 5.279953 3.880096 0.000000 35 H 13.420585 6.260894 7.392821 4.274395 0.000000 36 H 8.653969 6.855799 5.464894 4.526469 5.862968 37 H 6.618836 10.758323 7.262210 7.075686 10.179826 38 H 4.588075 12.561587 9.286298 8.955216 11.550111 39 H 2.678282 14.695433 11.625171 11.135786 13.265606 40 H 2.681387 13.367464 11.395338 10.372390 11.185840 41 H 4.605842 10.951796 8.968526 7.956035 9.060815 42 H 10.920446 4.594641 3.848516 4.533209 6.157556 43 H 10.698619 5.142810 2.789338 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633228 2.222180 0.000000 39 H 8.349040 4.673286 2.454424 0.000000 40 H 6.552874 6.340787 4.963503 4.307965 0.000000 41 H 4.120345 4.806895 4.304907 4.963067 2.480752 42 H 2.699988 7.107928 8.515265 10.422597 8.900270 43 H 3.316404 6.056003 7.685215 9.791485 9.029252 41 42 43 41 H 0.000000 42 H 6.537774 0.000000 43 H 6.659565 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876568225 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000059 0.000035 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3360 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 4.23D-15 for 1723 221. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000149 -0.000000059 -0.000000133 2 9 -0.000000554 0.000000257 0.000000255 3 9 -0.000000222 0.000000191 0.000000140 4 8 -0.000000155 0.000000152 -0.000000142 5 1 -0.000000150 0.000000092 -0.000000063 6 7 -0.000000464 0.000000416 -0.000000464 7 7 -0.000000485 0.000000277 -0.000000242 8 7 -0.000000328 0.000000328 -0.000000267 9 7 0.000000180 -0.000000079 0.000000013 10 7 0.000000902 -0.000000580 0.000000313 11 6 -0.000000566 0.000000362 -0.000000326 12 6 -0.000000395 0.000000336 -0.000000378 13 6 -0.000000245 0.000000150 -0.000000269 14 6 -0.000000137 0.000000166 -0.000000140 15 6 -0.000000324 0.000000035 0.000000058 16 6 -0.000000353 0.000000228 0.000000117 17 6 -0.000000459 0.000000318 0.000000222 18 6 -0.000000513 0.000000241 0.000000346 19 6 -0.000000568 0.000000117 0.000000121 20 6 -0.000000387 0.000000129 0.000000068 21 6 -0.000000046 0.000000041 -0.000000093 22 6 0.000000057 -0.000000058 0.000000024 23 6 0.000000304 -0.000000159 -0.000000084 24 6 0.000000325 -0.000000205 0.000000048 25 6 0.000000430 -0.000000258 0.000000077 26 6 0.000000571 -0.000000338 0.000000016 27 6 0.000000673 -0.000000438 0.000000118 28 6 0.000000675 -0.000000439 0.000000220 29 6 0.000000556 -0.000000327 0.000000229 30 6 0.000000447 -0.000000308 0.000000135 31 6 0.000000768 -0.000000491 0.000000322 32 1 -0.000000669 0.000000448 -0.000000310 33 1 -0.000000290 0.000000235 -0.000000397 34 1 -0.000000360 0.000000199 0.000000038 35 1 -0.000000576 0.000000210 0.000000432 36 1 -0.000000066 0.000000052 0.000000050 37 1 0.000000395 -0.000000198 -0.000000116 38 1 0.000000567 -0.000000318 -0.000000028 39 1 0.000000780 -0.000000461 0.000000088 40 1 0.000000537 -0.000000358 0.000000317 41 1 0.000000333 -0.000000222 0.000000191 42 1 -0.000000218 0.000000173 -0.000000191 43 1 -0.000000116 0.000000144 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000902 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000027 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= -3.00D-11 DEPred=-9.43D-12 R= 3.18D+00 Trust test= 3.18D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00379 0.00412 0.00444 0.00875 Eigenvalues --- 0.01234 0.01471 0.01490 0.01622 0.01739 Eigenvalues --- 0.01763 0.01838 0.01960 0.02012 0.02018 Eigenvalues --- 0.02030 0.02066 0.02084 0.02090 0.02127 Eigenvalues --- 0.02135 0.02139 0.02161 0.02172 0.02251 Eigenvalues --- 0.02287 0.02322 0.02411 0.02436 0.02453 Eigenvalues --- 0.02567 0.03851 0.04472 0.04617 0.04951 Eigenvalues --- 0.05512 0.06333 0.06400 0.07109 0.07699 Eigenvalues --- 0.07864 0.08019 0.09535 0.12708 0.13115 Eigenvalues --- 0.15345 0.15520 0.15800 0.15894 0.15995 Eigenvalues --- 0.15999 0.16007 0.16008 0.16032 0.16173 Eigenvalues --- 0.16290 0.17254 0.19128 0.19889 0.22052 Eigenvalues --- 0.22725 0.22825 0.23108 0.23207 0.23756 Eigenvalues --- 0.23965 0.24293 0.24494 0.24584 0.24914 Eigenvalues --- 0.25051 0.25148 0.25472 0.25779 0.25974 Eigenvalues --- 0.26416 0.28184 0.31273 0.32965 0.33706 Eigenvalues --- 0.34438 0.34749 0.35052 0.35165 0.35320 Eigenvalues --- 0.35371 0.35402 0.35478 0.35574 0.35686 Eigenvalues --- 0.35968 0.35978 0.36559 0.36775 0.39226 Eigenvalues --- 0.39283 0.39886 0.40338 0.41761 0.41937 Eigenvalues --- 0.42226 0.43051 0.44162 0.44419 0.45027 Eigenvalues --- 0.45126 0.45897 0.46101 0.46140 0.48529 Eigenvalues --- 0.49031 0.49861 0.50650 0.50884 0.51157 Eigenvalues --- 0.52357 0.53249 0.54167 0.54759 0.55923 Eigenvalues --- 0.58786 0.64821 1.25556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.11136604D-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: 0.48348 0.51652 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 -0.00000 0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 -0.00000 0.00000 0.00000 2.59919 R5 1.83088 0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 -0.00000 -0.00000 0.00000 -0.00000 2.68544 R7 2.57975 -0.00000 -0.00000 0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 -0.00000 0.00000 2.49922 R9 2.57700 -0.00000 -0.00000 0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 -0.00000 0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 -0.00000 -0.00000 -0.00000 2.53877 R14 2.54733 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 -0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 -0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 -0.00000 0.00000 2.04046 R18 2.94440 -0.00000 -0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 0.00000 0.00000 -0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 -0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 -0.00000 0.00000 2.97779 R22 2.80336 0.00000 -0.00000 0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 -0.00000 0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 -0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 0.00000 2.04569 R27 2.64679 -0.00000 -0.00000 0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 -0.00000 0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 0.00000 0.00000 -0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 -0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 -0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 -0.00000 0.00000 2.65639 R38 2.62418 0.00000 -0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 R42 2.65582 0.00000 -0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 0.00000 -0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 0.00000 -0.00000 0.00000 2.04906 R46 2.04717 0.00000 -0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 -0.00000 0.00000 -0.00000 1.78875 A4 1.78435 0.00000 -0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 -0.00000 -0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 -0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 -0.00000 0.00000 2.01256 A10 2.14959 -0.00000 -0.00000 0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 -0.00000 0.00000 -0.00000 2.12101 A12 1.92808 0.00000 -0.00000 0.00000 0.00000 1.92808 A13 2.21362 -0.00000 -0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 -0.00000 0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 -0.00000 0.00000 -0.00000 1.87488 A17 1.90648 0.00000 -0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 -0.00000 -0.00000 0.00000 0.00000 1.91570 A19 1.88090 0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 -0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 0.00000 0.00000 -0.00000 0.00000 1.83183 A22 1.94693 -0.00000 -0.00000 0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 -0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 -0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 -0.00000 0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 -0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 0.00000 2.13181 A32 2.06835 -0.00000 -0.00000 0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 -0.00000 0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 -0.00000 0.00000 0.00000 2.08834 A35 2.12718 0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 -0.00000 -0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 -0.00000 0.00000 0.00000 2.15286 A39 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 -0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 -0.00000 -0.00000 0.00000 -0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 0.00000 2.19258 A48 2.12990 -0.00000 -0.00000 0.00000 0.00000 2.12990 A49 1.94979 -0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 -0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 -0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 -0.00000 0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 -0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 -0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 -0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 -0.00000 0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 -0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 -0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 -0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 0.00000 2.09250 A68 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 -0.00000 0.00000 -0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 -0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 -0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 -0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00090 D4 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 -0.00000 0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 -0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 -0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 -0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 -0.00000 0.00000 -3.13457 D18 3.11885 0.00000 -0.00000 0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 -0.00000 0.00000 -0.00000 -0.02073 D20 1.79791 -0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 -0.00000 -0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 -0.00000 -0.00000 -0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 -0.00000 0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 -0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 -0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 -0.00000 0.00000 -3.06636 D34 1.11342 0.00000 0.00000 -0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 -0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 -0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 -0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 -0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 -0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 -0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 -0.00000 0.00000 0.00000 1.01036 D45 0.12320 -0.00000 -0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 -0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 -0.00000 -0.00000 -0.00000 -1.91755 D48 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 -0.00000 -0.00000 -0.00000 2.25803 D50 -0.87746 -0.00000 -0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 -0.00000 0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 -0.00000 0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 -0.00000 0.00000 -0.00000 -0.02052 D54 3.05728 0.00000 -0.00000 0.00000 -0.00000 3.05728 D55 0.05675 -0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 -0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 -0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 -0.00000 -0.00000 0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 -0.00000 0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 -0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 -0.00000 -0.00000 -0.00000 -3.12686 D78 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00489 D79 -3.08533 -0.00000 -0.00003 -0.00000 -0.00003 -3.08536 D80 0.05608 -0.00000 -0.00003 -0.00000 -0.00003 0.05604 D81 0.06659 -0.00000 -0.00004 -0.00000 -0.00004 0.06655 D82 -3.07519 -0.00000 -0.00004 -0.00000 -0.00004 -3.07523 D83 -3.13928 0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 -0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 -0.00000 0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 -0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 -0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D93 3.13561 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 -0.00000 0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 -0.00000 0.00000 -0.00000 0.00049 D104 3.14119 0.00000 -0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.512257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176957 5.324438 7.730520 2 9 0 -0.345256 7.440239 1.384822 3 9 0 2.915200 10.183506 4.809107 4 8 0 2.686218 5.923073 5.016025 5 1 0 1.735582 5.738098 4.988324 6 7 0 5.237215 6.058947 1.638486 7 7 0 4.965533 8.136534 2.516587 8 7 0 4.761335 7.181338 3.468195 9 7 0 1.864880 7.709847 8.758799 10 7 0 -0.067461 9.173213 15.990908 11 6 0 5.246100 7.410409 1.445888 12 6 0 4.925255 5.954683 2.919459 13 6 0 4.394422 7.546039 4.821060 14 6 0 2.881242 7.326785 5.120912 15 6 0 1.987800 8.114015 4.088869 16 6 0 1.181341 7.416926 3.179039 17 6 0 0.431724 8.130405 2.250216 18 6 0 0.407723 9.530764 2.237852 19 6 0 1.238074 10.190906 3.119456 20 6 0 2.023804 9.509809 4.007009 21 6 0 2.526959 7.837113 6.468037 22 6 0 2.183647 7.112162 7.598609 23 6 0 1.746374 5.482862 9.371888 24 6 0 1.628279 6.826752 9.749378 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077146 6.425036 12.171941 27 6 0 0.734172 6.899688 13.431083 28 6 0 0.574090 8.280097 13.638614 29 6 0 0.763099 9.173592 12.570394 30 6 0 1.105586 8.688936 11.315397 31 6 0 0.220105 8.773634 14.936599 32 1 0 5.471129 7.870681 0.493736 33 1 0 4.806402 5.042285 3.484520 34 1 0 1.164852 6.335411 3.135104 35 1 0 -0.299300 10.040426 1.586047 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593146 4.604662 9.982464 38 1 0 1.200831 5.356289 12.036537 39 1 0 0.590949 6.210122 14.255367 40 1 0 0.640090 10.238929 12.730617 41 1 0 1.252229 9.372725 10.488049 42 1 0 4.647678 8.595013 4.955574 43 1 0 4.965734 6.936647 5.525699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148850 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825986 4.967621 4.271596 0.000000 5 H 2.808125 4.495820 4.602746 0.968861 0.000000 6 N 6.856936 5.756413 5.697068 4.234834 4.856520 7 N 6.547453 5.474505 3.694538 4.042508 4.721712 8 N 5.319258 5.521299 3.770846 2.878388 3.680885 9 N 2.616280 7.702787 4.777262 4.227944 4.256876 10 N 9.385334 14.711156 11.616782 11.772604 11.666527 11 C 7.298460 5.591769 4.943117 4.638000 5.260154 12 C 5.576438 5.686851 5.049162 3.067552 3.808034 13 C 4.279909 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591203 3.634418 2.379413 2.479442 2.552962 16 C 5.107420 2.355898 3.649295 2.805489 2.529656 17 C 6.399455 1.352381 4.114705 4.195803 3.862696 18 C 7.140922 2.380112 3.650323 5.091681 4.869561 19 C 6.769485 3.616913 2.380698 4.889631 4.854656 20 C 5.604045 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716706 4.213033 2.887256 2.983689 23 C 1.704285 8.485249 6.654410 4.477793 4.391001 24 C 2.575613 8.616090 6.109847 4.933609 4.885112 25 C 4.012640 9.845483 7.107092 6.396307 6.324685 26 C 4.706072 10.927753 8.468521 7.351748 7.246363 27 C 6.087648 12.106599 9.480443 8.693529 8.580926 28 C 6.797844 12.316898 9.330807 9.185080 9.090563 29 C 6.343450 11.373213 8.117206 8.445872 8.380700 30 C 5.031801 10.113382 6.916664 7.059071 7.009721 31 C 8.225192 13.628948 10.574373 10.612502 10.510914 32 H 8.349010 5.899970 5.523076 5.656855 6.221217 33 H 5.002210 6.057928 5.635897 2.759796 3.489343 34 H 4.812928 2.562139 4.546849 2.454067 2.029025 35 H 8.131848 2.608366 4.554295 6.134384 5.850322 36 H 3.779858 6.131306 2.227266 3.386206 3.646607 37 H 2.435192 9.258366 7.722366 5.253430 5.123123 38 H 4.415384 10.963223 8.858715 7.198278 7.078774 39 H 6.772996 12.963047 10.508175 9.478290 9.349389 40 H 7.177405 11.727345 8.241936 9.073487 9.022232 41 H 4.984749 9.442203 5.972706 6.625668 6.609926 42 H 4.949894 6.246052 2.355046 3.315154 4.079625 43 H 3.903553 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982931 6.054689 0.000000 10 N 15.615066 14.420924 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585219 12 C 1.322529 2.219099 1.353759 6.822345 14.357888 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559209 3.367414 2.991257 4.688998 12.124543 16 C 4.546155 3.908553 3.599371 5.629098 12.991845 17 C 5.268576 4.541632 4.596709 6.677758 13.789244 18 C 5.978022 4.774432 5.097792 6.925445 13.765907 19 C 5.937970 4.298586 4.646771 6.192796 12.977457 20 C 5.276775 3.572256 3.634030 5.083761 12.169656 21 C 5.816521 4.652983 3.797568 2.387915 9.959983 22 C 6.779131 5.883466 4.869249 1.343458 8.930067 23 C 8.504314 8.024967 6.843128 2.312873 7.792311 24 C 8.910696 8.072549 7.028159 1.347992 6.880270 25 C 10.333886 9.380048 8.391955 2.446205 5.404211 26 C 11.331102 10.548679 9.481583 3.731059 4.842222 27 C 12.651070 11.771169 10.749721 4.874945 3.516282 28 C 13.064506 11.958464 11.053403 5.079756 2.596638 29 C 12.215783 10.946003 10.139280 4.229034 3.519908 30 C 10.845728 9.624105 8.787260 2.841010 4.844685 31 C 14.469994 13.310961 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602004 14.043819 34 H 4.347463 4.251092 3.709613 5.831386 13.222837 35 H 6.819671 5.675313 6.109574 7.846251 14.432805 36 H 6.330603 4.816317 4.216475 2.561323 9.749124 37 H 9.220420 8.921122 7.688457 3.348636 7.728563 38 H 11.176117 10.608119 9.456452 4.089470 5.640437 39 H 13.446052 12.674659 11.605966 5.838179 3.496500 40 H 12.713818 11.289637 10.588955 4.865357 3.502268 41 H 10.255536 8.880372 8.148273 2.476048 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014386 43 H 3.994307 3.239519 2.082060 4.545995 11.826068 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254049 3.828692 2.578863 1.575779 0.000000 16 C 4.418837 4.027707 3.610650 2.582374 1.401463 17 C 4.933919 5.037209 4.759590 3.858346 2.408793 18 C 5.341629 5.801813 5.148384 4.391793 2.816040 19 C 5.157157 5.619687 4.455705 3.861218 2.411498 20 C 4.620607 4.715941 3.184164 2.596453 1.398656 21 C 5.726935 4.678437 2.506925 1.483474 2.455159 22 C 6.879212 5.545324 3.576389 2.582961 3.655180 23 C 8.876091 7.208449 5.654988 4.770616 5.906906 24 C 9.076190 7.634026 5.697125 4.821063 5.816155 25 C 10.439635 9.060369 7.015976 6.190125 7.090581 26 C 11.549864 10.031829 8.142261 7.333821 8.307706 27 C 12.816522 11.355723 9.378043 8.593676 9.503848 28 C 13.086123 11.800020 9.637585 8.875979 9.655247 29 C 12.122737 10.992064 8.711350 7.961910 8.634747 30 C 10.778947 9.620696 7.368790 6.586354 7.302845 31 C 14.460923 13.209715 11.011632 10.272426 11.010590 32 H 1.081240 3.138974 4.471065 5.330487 5.011764 33 H 3.155530 1.079764 2.867901 3.406312 4.212515 34 H 4.545950 3.785774 3.839035 2.805753 2.179528 35 H 6.139063 6.765150 6.222403 5.474939 3.899487 36 H 6.015259 5.294006 2.916864 2.195718 2.687376 37 H 9.699970 7.925373 6.568024 5.718726 6.870645 38 H 11.521522 9.866637 8.188843 7.384613 8.449249 39 H 13.681881 12.138956 10.259494 9.483177 10.437130 40 H 12.512432 11.531531 9.160117 8.450500 9.000632 41 H 10.077816 9.080622 6.732379 5.970404 6.563149 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718690 5.025343 4.291218 3.017902 22 C 4.542037 5.719385 6.143391 5.516845 4.321325 23 C 6.512391 7.710772 8.310954 7.843274 6.713806 24 C 6.611914 7.705108 8.076166 7.444840 6.350593 25 C 7.918782 8.923525 9.173245 8.481606 7.461715 26 C 9.048037 10.087888 10.429755 9.805873 8.779413 27 C 10.274818 11.252463 11.502936 10.835851 9.863521 28 C 10.512684 11.390272 11.470362 10.711897 9.817417 29 C 9.563386 10.378060 10.344819 9.517392 8.662216 30 C 8.235537 9.107335 9.143167 8.333481 7.411443 31 C 11.874546 12.704442 12.722681 11.945283 11.101857 32 H 5.081243 5.343059 5.606772 5.495143 5.187858 33 H 4.344341 5.495253 6.406949 6.274913 5.289103 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407737 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373262 8.577145 9.254767 8.856244 7.742867 38 H 9.094057 10.200948 10.680332 10.143434 9.077573 39 H 11.157508 12.158803 12.469198 11.843729 10.861392 40 H 9.974432 10.692431 10.519201 9.629864 8.862709 41 H 7.566492 8.371289 8.294813 7.413891 6.528247 42 H 4.069331 5.030814 5.122388 4.188508 2.936212 43 H 4.478740 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052309 4.755191 3.029167 2.516731 1.405228 27 C 7.250991 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234857 4.283653 2.807575 29 C 6.491236 5.566515 4.981843 3.770189 2.428846 30 C 5.122774 4.178869 3.803518 2.488645 1.405704 31 C 8.826959 7.775736 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919529 10.075921 11.420020 33 H 4.680630 5.299902 6.649735 7.247981 8.695850 34 H 3.901139 4.643723 6.321589 6.648669 8.021568 35 H 6.056084 7.133769 9.250702 8.982385 10.017953 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238694 4.872804 2.722865 2.752467 2.168749 39 H 8.187658 6.903824 5.070728 4.664785 3.412141 40 H 6.967704 6.204574 5.926643 4.637591 3.412105 41 H 4.488156 3.785043 4.076890 2.677504 2.150975 42 H 2.712823 3.905885 6.132445 5.934987 7.127304 43 H 2.765224 3.473870 5.222158 5.384249 6.697787 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560949 13.811464 14.033404 13.027233 11.697686 33 H 9.554613 10.907204 11.467411 10.768895 9.397698 34 H 9.037707 10.320420 10.698343 9.861104 8.512331 35 H 11.270617 12.297853 12.211714 11.069597 9.922726 36 H 6.274860 7.346706 7.334844 6.233894 4.933028 37 H 2.893757 4.230597 5.283440 5.316153 4.323855 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338672 9.488093 9.596274 8.567975 7.280288 43 H 7.717214 8.966748 9.322595 8.502575 7.175783 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888258 4.169710 0.000000 34 H 12.087711 5.279952 3.880097 0.000000 35 H 13.420574 6.260893 7.392821 4.274395 0.000000 36 H 8.653968 6.855797 5.464894 4.526469 5.862967 37 H 6.618839 10.758326 7.262217 7.075681 10.179818 38 H 4.588075 12.561603 9.286319 8.955194 11.550078 39 H 2.678282 14.695445 11.625189 11.135767 13.265574 40 H 2.681387 13.367452 11.395331 10.372400 11.185852 41 H 4.605842 10.951783 8.968516 7.956049 9.060834 42 H 10.920448 4.594641 3.848516 4.533210 6.157558 43 H 10.698624 5.142810 2.789338 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633233 2.222177 0.000000 39 H 8.349042 4.673286 2.454423 0.000000 40 H 6.552868 6.340791 4.963502 4.307965 0.000000 41 H 4.120339 4.806898 4.304907 4.963067 2.480752 42 H 2.699987 7.107931 8.515288 10.422615 8.900253 43 H 3.316404 6.056009 7.685248 9.791510 9.029236 41 42 43 41 H 0.000000 42 H 6.537752 0.000000 43 H 6.659543 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877636863 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000031 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2885. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3231 1123. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2885. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3360 227. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000145 -0.000000039 -0.000000144 2 9 -0.000000568 0.000000250 0.000000243 3 9 -0.000000352 0.000000086 0.000000016 4 8 -0.000000163 0.000000106 -0.000000150 5 1 -0.000000134 0.000000109 -0.000000062 6 7 -0.000000506 0.000000352 -0.000000367 7 7 -0.000000463 0.000000356 -0.000000273 8 7 -0.000000335 0.000000230 -0.000000306 9 7 0.000000189 -0.000000138 0.000000026 10 7 0.000000889 -0.000000574 0.000000331 11 6 -0.000000562 0.000000420 -0.000000318 12 6 -0.000000373 0.000000283 -0.000000386 13 6 -0.000000202 0.000000190 -0.000000213 14 6 -0.000000195 0.000000090 -0.000000052 15 6 -0.000000302 0.000000242 0.000000039 16 6 -0.000000383 0.000000179 0.000000088 17 6 -0.000000516 0.000000148 0.000000196 18 6 -0.000000546 0.000000211 0.000000265 19 6 -0.000000387 0.000000245 0.000000325 20 6 -0.000000280 0.000000184 0.000000169 21 6 -0.000000061 0.000000044 0.000000008 22 6 0.000000092 -0.000000021 -0.000000054 23 6 0.000000307 -0.000000147 -0.000000082 24 6 0.000000314 -0.000000151 0.000000016 25 6 0.000000438 -0.000000258 0.000000071 26 6 0.000000572 -0.000000325 0.000000056 27 6 0.000000689 -0.000000383 0.000000115 28 6 0.000000675 -0.000000417 0.000000194 29 6 0.000000534 -0.000000383 0.000000251 30 6 0.000000414 -0.000000273 0.000000193 31 6 0.000000808 -0.000000530 0.000000220 32 1 -0.000000665 0.000000456 -0.000000330 33 1 -0.000000285 0.000000281 -0.000000427 34 1 -0.000000356 0.000000182 0.000000029 35 1 -0.000000633 0.000000260 0.000000369 36 1 -0.000000065 0.000000008 0.000000033 37 1 0.000000392 -0.000000200 -0.000000107 38 1 0.000000590 -0.000000323 -0.000000029 39 1 0.000000798 -0.000000460 0.000000078 40 1 0.000000526 -0.000000387 0.000000303 41 1 0.000000316 -0.000000233 0.000000196 42 1 -0.000000230 0.000000175 -0.000000200 43 1 -0.000000129 0.000000155 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000889 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000017 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 71 DE= 2.96D-11 DEPred=-8.51D-12 R=-3.47D+00 Trust test=-3.47D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00088 0.00359 0.00420 0.00451 0.00863 Eigenvalues --- 0.01233 0.01469 0.01489 0.01622 0.01739 Eigenvalues --- 0.01762 0.01834 0.01959 0.02006 0.02017 Eigenvalues --- 0.02020 0.02058 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02172 0.02250 Eigenvalues --- 0.02308 0.02316 0.02411 0.02434 0.02452 Eigenvalues --- 0.02569 0.03854 0.04470 0.04615 0.04949 Eigenvalues --- 0.05512 0.06288 0.06357 0.07088 0.07692 Eigenvalues --- 0.07838 0.08018 0.09513 0.12710 0.13173 Eigenvalues --- 0.15329 0.15528 0.15771 0.15889 0.15995 Eigenvalues --- 0.15997 0.16007 0.16008 0.16026 0.16178 Eigenvalues --- 0.16288 0.17299 0.19121 0.19819 0.22045 Eigenvalues --- 0.22633 0.22808 0.23071 0.23275 0.23752 Eigenvalues --- 0.23957 0.24293 0.24450 0.24588 0.24918 Eigenvalues --- 0.25053 0.25155 0.25478 0.25781 0.25992 Eigenvalues --- 0.26380 0.28191 0.31208 0.32897 0.33696 Eigenvalues --- 0.34440 0.34738 0.35058 0.35155 0.35315 Eigenvalues --- 0.35381 0.35403 0.35478 0.35573 0.35679 Eigenvalues --- 0.35961 0.35987 0.36481 0.36755 0.39210 Eigenvalues --- 0.39250 0.39889 0.40477 0.41828 0.41938 Eigenvalues --- 0.42319 0.43161 0.44171 0.44300 0.44990 Eigenvalues --- 0.45134 0.45926 0.46119 0.46142 0.48464 Eigenvalues --- 0.49059 0.49763 0.50637 0.50937 0.51112 Eigenvalues --- 0.52350 0.53200 0.54263 0.54753 0.56145 Eigenvalues --- 0.58748 0.64763 1.25592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.82450004D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.78546632D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 -0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 -0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 -0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 -0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 -0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09034 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13372 D5 -2.91543 0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 -0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79790 0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08720 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 -0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06636 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 -0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 -0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25803 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 -0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12686 0.00000 0.00000 0.00000 0.00000 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08536 0.00000 0.00000 0.00003 0.00003 -3.08533 D80 0.05604 0.00000 0.00000 0.00003 0.00003 0.05608 D81 0.06655 0.00000 0.00000 0.00003 0.00003 0.06659 D82 -3.07523 0.00000 0.00000 0.00003 0.00003 -3.07519 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13561 D94 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.388094D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176947 5.324439 7.730518 2 9 0 -0.345252 7.440256 1.384814 3 9 0 2.915208 10.183506 4.809109 4 8 0 2.686207 5.923074 5.016024 5 1 0 1.735571 5.738103 4.988322 6 7 0 5.237211 6.058937 1.638490 7 7 0 4.965539 8.136525 2.516592 8 7 0 4.761333 7.181329 3.468198 9 7 0 1.864877 7.709847 8.758799 10 7 0 -0.067458 9.173209 15.990911 11 6 0 5.246104 7.410399 1.445892 12 6 0 4.925247 5.954674 2.919462 13 6 0 4.394419 7.546032 4.821063 14 6 0 2.881237 7.326785 5.120911 15 6 0 1.987801 8.114020 4.088867 16 6 0 1.181341 7.416935 3.179035 17 6 0 0.431730 8.130418 2.250210 18 6 0 0.407736 9.530777 2.237847 19 6 0 1.238088 10.190915 3.119454 20 6 0 2.023812 9.509813 4.007008 21 6 0 2.526954 7.837113 6.468036 22 6 0 2.183641 7.112162 7.598608 23 6 0 1.746367 5.482863 9.371887 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309691 11.096640 26 6 0 1.077185 6.425039 12.171950 27 6 0 0.734211 6.899689 13.431092 28 6 0 0.574092 8.280095 13.638616 29 6 0 0.763063 9.173588 12.570387 30 6 0 1.105549 8.688933 11.315390 31 6 0 0.220107 8.773630 14.936601 32 1 0 5.471138 7.870670 0.493741 33 1 0 4.806388 5.042276 3.484523 34 1 0 1.164847 6.335420 3.135099 35 1 0 -0.299283 10.040442 1.586039 36 1 0 2.527815 8.913273 6.597167 37 1 0 1.593135 4.604663 9.982462 38 1 0 1.200903 5.356294 12.036553 39 1 0 0.591020 6.210125 14.255384 40 1 0 0.640024 10.238923 12.730604 41 1 0 1.252163 9.372721 10.488036 42 1 0 4.647679 8.595005 4.955577 43 1 0 4.965727 6.936637 5.525703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148855 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967622 4.271596 0.000000 5 H 2.808126 4.495822 4.602746 0.968861 0.000000 6 N 6.856932 5.756413 5.697069 4.234834 4.856521 7 N 6.547450 5.474505 3.694540 4.042509 4.721713 8 N 5.319254 5.521299 3.770846 2.878388 3.680885 9 N 2.616281 7.702791 4.777262 4.227944 4.256876 10 N 9.385333 14.711164 11.616785 11.772604 11.666526 11 C 7.298458 5.591769 4.943119 4.638000 5.260155 12 C 5.576434 5.686850 5.049163 3.067551 3.808034 13 C 4.279906 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107423 2.355898 3.649295 2.805489 2.529657 17 C 6.399460 1.352381 4.114705 4.195803 3.862697 18 C 7.140927 2.380112 3.650323 5.091681 4.869562 19 C 6.769488 3.616913 2.380698 4.889631 4.854657 20 C 5.604047 4.095294 1.375433 3.784386 3.907923 21 C 2.833708 5.852026 2.899713 2.407747 2.687320 22 C 1.792596 6.716709 4.213033 2.887256 2.983690 23 C 1.704285 8.485257 6.654410 4.477793 4.391003 24 C 2.575613 8.616097 6.109847 4.933609 4.885113 25 C 4.012640 9.845491 7.107092 6.396307 6.324686 26 C 4.706072 10.927776 8.468520 7.351748 7.246369 27 C 6.087647 12.106621 9.480443 8.693529 8.580931 28 C 6.797843 12.316906 9.330808 9.185079 9.090564 29 C 6.343450 11.373207 8.117210 8.445871 8.380695 30 C 5.031801 10.113375 6.916668 7.059070 7.009716 31 C 8.225192 13.628956 10.574375 10.612501 10.510914 32 H 8.349008 5.899971 5.523077 5.656855 6.221219 33 H 5.002205 6.057927 5.635897 2.759795 3.489342 34 H 4.812931 2.562139 4.546849 2.454067 2.029026 35 H 8.131853 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258373 7.722366 5.253430 5.123125 38 H 4.415383 10.963258 8.858711 7.198278 7.078786 39 H 6.772996 12.963078 10.508173 9.478290 9.349398 40 H 7.177405 11.727329 8.241942 9.073487 9.022224 41 H 4.984749 9.442181 5.972713 6.625667 6.609916 42 H 4.949891 6.246051 2.355046 3.315154 4.079625 43 H 3.903548 6.753301 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049655 6.982930 6.054688 0.000000 10 N 15.615064 14.420924 13.568461 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822343 14.357885 13 C 3.612551 2.446517 1.448404 4.683075 12.137610 14 C 4.391505 3.432561 2.507464 3.796571 11.413193 15 C 4.559209 3.367414 2.991257 4.689001 12.124546 16 C 4.546154 3.908554 3.599370 5.629102 12.991850 17 C 5.268576 4.541632 4.596708 6.677763 13.789252 18 C 5.978021 4.774432 5.097791 6.925450 13.765916 19 C 5.937969 4.298587 4.646771 6.192800 12.977465 20 C 5.276776 3.572256 3.634029 5.083764 12.169661 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779129 5.883466 4.869247 1.343458 8.930067 23 C 8.504310 8.024965 6.843124 2.312873 7.792310 24 C 8.910693 8.072547 7.028156 1.347992 6.880270 25 C 10.333883 9.380046 8.391952 2.446206 5.404211 26 C 11.331091 10.548669 9.481572 3.731058 4.842222 27 C 12.651061 11.771161 10.749711 4.874945 3.516282 28 C 13.064504 11.958463 11.053401 5.079756 2.596638 29 C 12.215787 10.946009 10.139285 4.229035 3.519907 30 C 10.845732 9.624112 8.787266 2.841011 4.844685 31 C 14.469992 13.310960 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602001 14.043815 34 H 4.347463 4.251092 3.709613 5.831388 13.222841 35 H 6.819670 5.675312 6.109573 7.846257 14.432816 36 H 6.330603 4.816319 4.216476 2.561323 9.749125 37 H 9.220416 8.921119 7.688453 3.348636 7.728560 38 H 11.176100 10.608102 9.456432 4.089468 5.640437 39 H 13.446039 12.674647 11.605951 5.838178 3.496500 40 H 12.713827 11.289650 10.588966 4.865359 3.502268 41 H 10.255547 8.880386 8.148287 2.476051 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014385 43 H 3.994307 3.239519 2.082060 4.545991 11.826064 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828691 2.578863 1.575779 0.000000 16 C 4.418838 4.027706 3.610650 2.582374 1.401463 17 C 4.933919 5.037208 4.759590 3.858346 2.408793 18 C 5.341629 5.801812 5.148384 4.391793 2.816040 19 C 5.157157 5.619686 4.455704 3.861218 2.411498 20 C 4.620608 4.715941 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545322 3.576387 2.582961 3.655182 23 C 8.876088 7.208444 5.654984 4.770615 5.906909 24 C 9.076188 7.634022 5.697122 4.821062 5.816158 25 C 10.439633 9.060365 7.015972 6.190125 7.090584 26 C 11.549854 10.031817 8.142249 7.333819 8.307714 27 C 12.816514 11.355713 9.378033 8.593675 9.503855 28 C 13.086122 11.800017 9.637582 8.875979 9.655250 29 C 12.122743 10.992068 8.711356 7.961912 8.634747 30 C 10.778953 9.620701 7.368797 6.586356 7.302843 31 C 14.460922 13.209712 11.011630 10.272426 11.010593 32 H 1.081240 3.138974 4.471065 5.330488 5.011765 33 H 3.155530 1.079764 2.867901 3.406311 4.212514 34 H 4.545950 3.785773 3.839035 2.805753 2.179528 35 H 6.139062 6.765149 6.222403 5.474939 3.899488 36 H 6.015260 5.294006 2.916865 2.195718 2.687375 37 H 9.699967 7.925369 6.568020 5.718726 6.870648 38 H 11.521506 9.866618 8.188822 7.384610 8.449259 39 H 13.681869 12.138942 10.259479 9.483175 10.437139 40 H 12.512443 11.531541 9.160130 8.450503 9.000629 41 H 10.077829 9.080634 6.732396 5.970407 6.563143 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542039 5.719388 6.143395 5.516848 4.321327 23 C 6.512396 7.710778 8.310961 7.843278 6.713809 24 C 6.611919 7.705114 8.076172 7.444845 6.350596 25 C 7.918787 8.923532 9.173253 8.481612 7.461719 26 C 9.048051 10.087906 10.429774 9.805886 8.779420 27 C 10.274831 11.252481 11.502954 10.835864 9.863528 28 C 10.512689 11.390279 11.470371 10.711904 9.817421 29 C 9.563383 10.378056 10.344817 9.517392 8.662217 30 C 8.235533 9.107330 9.143163 8.333480 7.411443 31 C 11.874551 12.704449 12.722690 11.945290 11.101861 32 H 5.081243 5.343060 5.606772 5.495144 5.187859 33 H 4.344340 5.495251 6.406948 6.274912 5.289103 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373267 8.577151 9.254773 8.856249 7.742869 38 H 9.094078 10.200975 10.680359 10.143451 9.077582 39 H 11.157525 12.158828 12.469222 11.843746 10.861401 40 H 9.974423 10.692419 10.519191 9.629859 8.862708 41 H 7.566479 8.371272 8.294797 7.413882 6.528243 42 H 4.069331 5.030813 5.122386 4.188506 2.936211 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052307 4.755190 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122776 4.178870 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642640 5.716692 4.240630 32 H 6.660446 7.865247 9.919526 10.075919 11.420019 33 H 4.680629 5.299899 6.649729 7.247976 8.695846 34 H 3.901139 4.643725 6.321593 6.648673 8.021572 35 H 6.056085 7.133773 9.250710 8.982393 10.017963 36 H 1.083879 2.089340 4.480786 3.885765 4.940462 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238691 4.872802 2.722866 2.752466 2.168749 39 H 8.187656 6.903823 5.070728 4.664785 3.412141 40 H 6.967708 6.204575 5.926641 4.637591 3.412105 41 H 4.488160 3.785045 4.076889 2.677504 2.150975 42 H 2.712822 3.905883 6.132441 5.934984 7.127301 43 H 2.765223 3.473866 5.222151 5.384243 6.697782 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560941 13.811456 14.033403 13.027239 11.697692 33 H 9.554600 10.907193 11.467407 10.768898 9.397702 34 H 9.037720 10.320432 10.698347 9.861100 8.512326 35 H 11.270640 12.297875 12.211724 11.069594 9.922721 36 H 6.274858 7.346705 7.334845 6.233898 4.933032 37 H 2.893757 4.230597 5.283438 5.316151 4.323852 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338658 9.488082 9.596273 8.567984 7.280297 43 H 7.717194 8.966731 9.322591 8.502583 7.175792 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888254 4.169710 0.000000 34 H 12.087715 5.279953 3.880095 0.000000 35 H 13.420584 6.260893 7.392819 4.274395 0.000000 36 H 8.653969 6.855798 5.464894 4.526468 5.862968 37 H 6.618836 10.758323 7.262211 7.075686 10.179826 38 H 4.588075 12.561588 9.286299 8.955215 11.550110 39 H 2.678282 14.695433 11.625173 11.135785 13.265604 40 H 2.681387 13.367463 11.395338 10.372390 11.185840 41 H 4.605842 10.951796 8.968526 7.956035 9.060815 42 H 10.920446 4.594641 3.848516 4.533209 6.157557 43 H 10.698619 5.142810 2.789338 4.530246 7.271511 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633228 2.222180 0.000000 39 H 8.349040 4.673286 2.454424 0.000000 40 H 6.552874 6.340787 4.963503 4.307965 0.000000 41 H 4.120345 4.806895 4.304907 4.963067 2.480752 42 H 2.699988 7.107928 8.515265 10.422598 8.900270 43 H 3.316404 6.056003 7.685216 9.791486 9.029252 41 42 43 41 H 0.000000 42 H 6.537773 0.000000 43 H 6.659565 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877016132 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000029 0.000017 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3400. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2926 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3400. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3015 856. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000145 -0.000000060 -0.000000124 2 9 -0.000000556 0.000000258 0.000000257 3 9 -0.000000220 0.000000191 0.000000131 4 8 -0.000000144 0.000000151 -0.000000144 5 1 -0.000000161 0.000000086 -0.000000063 6 7 -0.000000488 0.000000408 -0.000000454 7 7 -0.000000472 0.000000280 -0.000000244 8 7 -0.000000345 0.000000309 -0.000000266 9 7 0.000000184 -0.000000080 0.000000022 10 7 0.000000898 -0.000000581 0.000000312 11 6 -0.000000558 0.000000372 -0.000000332 12 6 -0.000000368 0.000000335 -0.000000375 13 6 -0.000000247 0.000000152 -0.000000260 14 6 -0.000000141 0.000000178 -0.000000132 15 6 -0.000000317 0.000000049 0.000000059 16 6 -0.000000356 0.000000218 0.000000115 17 6 -0.000000466 0.000000313 0.000000216 18 6 -0.000000508 0.000000240 0.000000340 19 6 -0.000000556 0.000000123 0.000000130 20 6 -0.000000403 0.000000131 0.000000079 21 6 -0.000000044 0.000000031 -0.000000086 22 6 0.000000063 -0.000000057 0.000000019 23 6 0.000000306 -0.000000165 -0.000000083 24 6 0.000000312 -0.000000200 0.000000033 25 6 0.000000435 -0.000000261 0.000000079 26 6 0.000000572 -0.000000341 0.000000024 27 6 0.000000680 -0.000000433 0.000000114 28 6 0.000000672 -0.000000436 0.000000223 29 6 0.000000549 -0.000000334 0.000000229 30 6 0.000000443 -0.000000297 0.000000138 31 6 0.000000776 -0.000000493 0.000000315 32 1 -0.000000669 0.000000449 -0.000000315 33 1 -0.000000288 0.000000241 -0.000000400 34 1 -0.000000360 0.000000199 0.000000034 35 1 -0.000000581 0.000000213 0.000000428 36 1 -0.000000067 0.000000047 0.000000047 37 1 0.000000396 -0.000000194 -0.000000115 38 1 0.000000572 -0.000000319 -0.000000030 39 1 0.000000782 -0.000000463 0.000000087 40 1 0.000000535 -0.000000358 0.000000315 41 1 0.000000331 -0.000000223 0.000000191 42 1 -0.000000219 0.000000174 -0.000000194 43 1 -0.000000119 0.000000146 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000898 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000022 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= 1.36D-12 DEPred=-2.39D-12 R=-5.71D-01 Trust test=-5.71D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00372 0.00414 0.00444 0.00872 Eigenvalues --- 0.01231 0.01471 0.01490 0.01623 0.01739 Eigenvalues --- 0.01762 0.01837 0.01960 0.02012 0.02018 Eigenvalues --- 0.02029 0.02063 0.02084 0.02089 0.02127 Eigenvalues --- 0.02136 0.02139 0.02161 0.02172 0.02251 Eigenvalues --- 0.02294 0.02320 0.02411 0.02436 0.02452 Eigenvalues --- 0.02569 0.03851 0.04474 0.04617 0.04950 Eigenvalues --- 0.05513 0.06333 0.06384 0.07105 0.07698 Eigenvalues --- 0.07856 0.08019 0.09533 0.12706 0.13120 Eigenvalues --- 0.15346 0.15514 0.15799 0.15892 0.15995 Eigenvalues --- 0.15999 0.16007 0.16008 0.16031 0.16175 Eigenvalues --- 0.16289 0.17272 0.19127 0.19859 0.22051 Eigenvalues --- 0.22707 0.22826 0.23100 0.23222 0.23754 Eigenvalues --- 0.23964 0.24295 0.24488 0.24585 0.24914 Eigenvalues --- 0.25051 0.25148 0.25479 0.25780 0.25990 Eigenvalues --- 0.26426 0.28191 0.31264 0.32963 0.33701 Eigenvalues --- 0.34438 0.34749 0.35057 0.35169 0.35319 Eigenvalues --- 0.35375 0.35402 0.35478 0.35573 0.35688 Eigenvalues --- 0.35966 0.35982 0.36534 0.36768 0.39231 Eigenvalues --- 0.39281 0.39883 0.40385 0.41804 0.41939 Eigenvalues --- 0.42227 0.43068 0.44175 0.44407 0.45019 Eigenvalues --- 0.45114 0.45902 0.46102 0.46144 0.48493 Eigenvalues --- 0.49063 0.49856 0.50657 0.50936 0.51140 Eigenvalues --- 0.52359 0.53242 0.54192 0.54760 0.56028 Eigenvalues --- 0.58789 0.64812 1.25569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.23481999D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.23794648D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65640 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 -0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 -0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13372 -0.00000 0.00000 0.00001 0.00001 3.13373 D5 -2.91543 -0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79791 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 -0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91756 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 -0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 -0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08533 -0.00000 0.00000 -0.00006 -0.00006 -3.08539 D80 0.05608 -0.00000 0.00000 -0.00006 -0.00006 0.05602 D81 0.06659 -0.00000 0.00000 -0.00006 -0.00006 0.06653 D82 -3.07519 -0.00000 0.00000 -0.00006 -0.00006 -3.07525 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00001 -0.00001 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13561 0.00000 0.00000 0.00001 0.00001 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.469474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176963 5.324438 7.730522 2 9 0 -0.345255 7.440225 1.384823 3 9 0 2.915191 10.183506 4.809106 4 8 0 2.686224 5.923073 5.016027 5 1 0 1.735589 5.738094 4.988325 6 7 0 5.237215 6.058956 1.638483 7 7 0 4.965532 8.136542 2.516588 8 7 0 4.761335 7.181345 3.468194 9 7 0 1.864880 7.709846 8.758800 10 7 0 -0.067461 9.173216 15.990908 11 6 0 5.246099 7.410419 1.445887 12 6 0 4.925255 5.954690 2.919456 13 6 0 4.394423 7.546044 4.821060 14 6 0 2.881243 7.326785 5.120913 15 6 0 1.987798 8.114011 4.088869 16 6 0 1.181342 7.416918 3.179040 17 6 0 0.431723 8.130395 2.250217 18 6 0 0.407717 9.530753 2.237852 19 6 0 1.238066 10.190899 3.119455 20 6 0 2.023798 9.509805 4.007009 21 6 0 2.526960 7.837113 6.468037 22 6 0 2.183649 7.112161 7.598611 23 6 0 1.746378 5.482862 9.371889 24 6 0 1.628281 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077120 6.425035 12.171935 27 6 0 0.734145 6.899687 13.431077 28 6 0 0.574091 8.280099 13.638614 29 6 0 0.763126 9.173595 12.570400 30 6 0 1.105612 8.688938 11.315403 31 6 0 0.220105 8.773636 14.936599 32 1 0 5.471127 7.870692 0.493736 33 1 0 4.806403 5.042291 3.484516 34 1 0 1.164858 6.335404 3.135105 35 1 0 -0.299308 10.040412 1.586045 36 1 0 2.527815 8.913272 6.597167 37 1 0 1.593154 4.604661 9.982466 38 1 0 1.200781 5.356285 12.036527 39 1 0 0.590902 6.210120 14.255356 40 1 0 0.640138 10.238934 12.730627 41 1 0 1.252275 9.372729 10.488060 42 1 0 4.647675 8.595019 4.955574 43 1 0 4.965737 6.936653 5.525698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148848 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495819 4.602746 0.968861 0.000000 6 N 6.856938 5.756406 5.697066 4.234835 4.856519 7 N 6.547455 5.474505 3.694537 4.042511 4.721713 8 N 5.319260 5.521297 3.770845 2.878389 3.680885 9 N 2.616280 7.702787 4.777261 4.227944 4.256877 10 N 9.385334 14.711157 11.616780 11.772604 11.666528 11 C 7.298463 5.591767 4.943116 4.638002 5.260154 12 C 5.576440 5.686844 5.049161 3.067552 3.808032 13 C 4.279911 5.855209 3.023984 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552961 16 C 5.107419 2.355898 3.649295 2.805489 2.529655 17 C 6.399454 1.352381 4.114705 4.195802 3.862694 18 C 7.140921 2.380112 3.650323 5.091681 4.869560 19 C 6.769484 3.616913 2.380698 4.889631 4.854655 20 C 5.604044 4.095294 1.375433 3.784386 3.907921 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716706 4.213033 2.887256 2.983690 23 C 1.704285 8.485247 6.654410 4.477793 4.391002 24 C 2.575613 8.616088 6.109847 4.933609 4.885112 25 C 4.012640 9.845482 7.107091 6.396307 6.324686 26 C 4.706073 10.927742 8.468522 7.351748 7.246359 27 C 6.087648 12.106590 9.480443 8.693529 8.580923 28 C 6.797844 12.316898 9.330805 9.185079 9.090565 29 C 6.343451 11.373223 8.117203 8.445872 8.380705 30 C 5.031802 10.113393 6.916661 7.059071 7.009726 31 C 8.225193 13.628948 10.574371 10.612502 10.510916 32 H 8.349012 5.899969 5.523074 5.656857 6.221218 33 H 5.002213 6.057919 5.635895 2.759794 3.489339 34 H 4.812927 2.562139 4.546850 2.454066 2.029024 35 H 8.131846 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131307 2.227267 3.386206 3.646608 37 H 2.435192 9.258364 7.722366 5.253429 5.123124 38 H 4.415385 10.963203 8.858718 7.198278 7.078767 39 H 6.772997 12.963031 10.508176 9.478289 9.349384 40 H 7.177406 11.727362 8.241931 9.073487 9.022239 41 H 4.984749 9.442224 5.972701 6.625668 6.609935 42 H 4.949895 6.246052 2.355048 3.315154 4.079625 43 H 3.903556 6.753300 3.906444 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982931 6.054690 0.000000 10 N 15.615066 14.420923 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585217 12 C 1.322529 2.219099 1.353759 6.822346 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559205 3.367414 2.991256 4.688998 12.124542 16 C 4.546150 3.908554 3.599369 5.629098 12.991845 17 C 5.268570 4.541632 4.596707 6.677758 13.789244 18 C 5.978015 4.774432 5.097789 6.925445 13.765906 19 C 5.937964 4.298586 4.646769 6.192796 12.977456 20 C 5.276771 3.572255 3.634028 5.083761 12.169655 21 C 5.816521 4.652983 3.797568 2.387915 9.959983 22 C 6.779131 5.883467 4.869249 1.343458 8.930067 23 C 8.504316 8.024969 6.843130 2.312873 7.792312 24 C 8.910698 8.072550 7.028161 1.347992 6.880270 25 C 10.333888 9.380048 8.391956 2.446205 5.404212 26 C 11.331108 10.548684 9.481590 3.731059 4.842222 27 C 12.651076 11.771173 10.749726 4.874946 3.516282 28 C 13.064507 11.958463 11.053403 5.079756 2.596639 29 C 12.215779 10.945996 10.139274 4.229033 3.519908 30 C 10.845724 9.624099 8.787254 2.841009 4.844685 31 C 14.469995 13.310959 12.437140 6.480906 1.163583 32 H 2.155817 2.101959 3.134710 9.018989 16.508630 33 H 2.151057 3.246012 2.139590 6.602005 14.043821 34 H 4.347458 4.251093 3.709611 5.831386 13.222838 35 H 6.819664 5.675312 6.109571 7.846251 14.432805 36 H 6.330602 4.816317 4.216475 2.561322 9.749123 37 H 9.220423 8.921124 7.688459 3.348636 7.728564 38 H 11.176129 10.608130 9.456464 4.089471 5.640437 39 H 13.446061 12.674667 11.605975 5.838179 3.496500 40 H 12.713811 11.289627 10.588946 4.865356 3.502268 41 H 10.255527 8.880360 8.148262 2.476046 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014384 43 H 3.994307 3.239518 2.082060 4.545997 11.826069 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254048 3.828687 2.578862 1.575780 0.000000 16 C 4.418836 4.027701 3.610649 2.582374 1.401463 17 C 4.933916 5.037202 4.759590 3.858346 2.408793 18 C 5.341626 5.801807 5.148384 4.391793 2.816040 19 C 5.157153 5.619682 4.455705 3.861219 2.411498 20 C 4.620605 4.715937 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545325 3.576389 2.582961 3.655180 23 C 8.876094 7.208452 5.654990 4.770616 5.906905 24 C 9.076191 7.634027 5.697126 4.821063 5.816155 25 C 10.439635 9.060371 7.015976 6.190125 7.090581 26 C 11.549869 10.031836 8.142268 7.333821 8.307703 27 C 12.816527 11.355730 9.378049 8.593676 9.503845 28 C 13.086123 11.800022 9.637585 8.875979 9.655246 29 C 12.122732 10.992060 8.711344 7.961909 8.634750 30 C 10.778942 9.620692 7.368784 6.586352 7.302847 31 C 14.460922 13.209716 11.011632 10.272426 11.010589 32 H 1.081240 3.138974 4.471065 5.330488 5.011763 33 H 3.155530 1.079764 2.867901 3.406310 4.212510 34 H 4.545949 3.785768 3.839035 2.805753 2.179528 35 H 6.139059 6.765143 6.222403 5.474939 3.899487 36 H 6.015258 5.294005 2.916864 2.195719 2.687377 37 H 9.699972 7.925376 6.568025 5.718726 6.870645 38 H 11.521533 9.866650 8.188856 7.384616 8.449243 39 H 13.681889 12.138966 10.259504 9.483178 10.437125 40 H 12.512423 11.531524 9.160107 8.450498 9.000636 41 H 10.077806 9.080613 6.732366 5.970401 6.563155 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291219 3.017902 22 C 4.542037 5.719385 6.143391 5.516845 4.321325 23 C 6.512390 7.710770 8.310953 7.843273 6.713805 24 C 6.611914 7.705107 8.076165 7.444840 6.350593 25 C 7.918781 8.923524 9.173244 8.481605 7.461714 26 C 9.048031 10.087879 10.429746 9.805867 8.779410 27 C 10.274813 11.252455 11.502928 10.835846 9.863518 28 C 10.512684 11.390271 11.470362 10.711896 9.817416 29 C 9.563392 10.378067 10.344826 9.517396 8.662217 30 C 8.235543 9.107343 9.143175 8.333486 7.411445 31 C 11.874546 12.704442 12.722681 11.945282 11.101856 32 H 5.081242 5.343058 5.606769 5.495140 5.187856 33 H 4.344334 5.495244 6.406942 6.274907 5.289099 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886689 3.923042 2.705329 37 H 7.373261 8.577144 9.254766 8.856243 7.742866 38 H 9.094046 10.200932 10.680317 10.143424 9.077569 39 H 11.157498 12.158790 12.469185 11.843720 10.861388 40 H 9.974441 10.692445 10.519214 9.629872 8.862712 41 H 7.566505 8.371306 8.294829 7.413902 6.528251 42 H 4.069331 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826116 3.621706 2.557839 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013641 4.416901 3.789419 2.429174 28 C 7.444938 6.358962 5.234858 4.283653 2.807575 29 C 6.491235 5.566515 4.981844 3.770189 2.428846 30 C 5.122772 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660445 7.865248 9.919531 10.075922 11.420021 33 H 4.680629 5.299903 6.649738 7.247983 8.695853 34 H 3.901140 4.643724 6.321588 6.648669 8.021568 35 H 6.056085 7.133770 9.250701 8.982384 10.017952 36 H 1.083879 2.089339 4.480786 3.885765 4.940460 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238696 4.872806 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664786 3.412141 40 H 6.967702 6.204573 5.926644 4.637591 3.412105 41 H 4.488153 3.785042 4.076891 2.677504 2.150975 42 H 2.712822 3.905884 6.132446 5.934987 7.127304 43 H 2.765225 3.473871 5.222161 5.384252 6.697790 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560954 13.811468 14.033403 13.027227 11.697680 33 H 9.554621 10.907212 11.467414 10.768893 9.397695 34 H 9.037701 10.320415 10.698343 9.861111 8.512339 35 H 11.270607 12.297843 12.211713 11.069606 9.922736 36 H 6.274861 7.346707 7.334843 6.233892 4.933025 37 H 2.893757 4.230598 5.283441 5.316155 4.323857 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338679 9.488099 9.596273 8.567967 7.280279 43 H 7.717225 8.966758 9.322597 8.502569 7.175775 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888260 4.169710 0.000000 34 H 12.087712 5.279952 3.880088 0.000000 35 H 13.420573 6.260890 7.392813 4.274395 0.000000 36 H 8.653967 6.855796 5.464893 4.526470 5.862969 37 H 6.618840 10.758328 7.262220 7.075681 10.179817 38 H 4.588075 12.561613 9.286333 8.955182 11.550060 39 H 2.678282 14.695452 11.625200 11.135758 13.265559 40 H 2.681387 13.367443 11.395325 10.372411 11.185869 41 H 4.605843 10.951773 8.968508 7.956063 9.060854 42 H 10.920446 4.594640 3.848516 4.533209 6.157558 43 H 10.698625 5.142810 2.789340 4.530245 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633235 2.222175 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552864 6.340793 4.963502 4.307965 0.000000 41 H 4.120333 4.806900 4.304907 4.963067 2.480752 42 H 2.699986 7.107932 8.515302 10.422625 8.900239 43 H 3.316404 6.056012 7.685268 9.791525 9.029223 41 42 43 41 H 0.000000 42 H 6.537735 0.000000 43 H 6.659527 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878751151 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.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= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3285 378. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000148 -0.000000078 -0.000000140 2 9 -0.000000544 0.000000262 0.000000265 3 9 -0.000000176 0.000000174 0.000000143 4 8 -0.000000274 0.000000053 -0.000000164 5 1 -0.000000015 0.000000123 -0.000000046 6 7 -0.000000504 0.000000364 -0.000000357 7 7 -0.000000444 0.000000278 -0.000000278 8 7 -0.000000370 0.000000278 -0.000000236 9 7 0.000000216 -0.000000146 0.000000002 10 7 0.000000887 -0.000000555 0.000000378 11 6 -0.000000560 0.000000460 -0.000000378 12 6 -0.000000338 0.000000261 -0.000000423 13 6 -0.000000228 0.000000137 -0.000000245 14 6 -0.000000146 0.000000221 -0.000000072 15 6 -0.000000265 0.000000159 0.000000102 16 6 -0.000000407 0.000000248 0.000000038 17 6 -0.000000526 0.000000138 0.000000162 18 6 -0.000000525 0.000000236 0.000000266 19 6 -0.000000370 0.000000192 0.000000321 20 6 -0.000000543 0.000000114 0.000000023 21 6 -0.000000073 -0.000000013 -0.000000024 22 6 0.000000081 0.000000057 -0.000000069 23 6 0.000000310 -0.000000146 -0.000000050 24 6 0.000000286 -0.000000171 0.000000011 25 6 0.000000422 -0.000000273 0.000000120 26 6 0.000000579 -0.000000344 0.000000033 27 6 0.000000674 -0.000000335 0.000000176 28 6 0.000000669 -0.000000413 0.000000250 29 6 0.000000523 -0.000000376 0.000000284 30 6 0.000000417 -0.000000272 0.000000190 31 6 0.000000823 -0.000000590 0.000000084 32 1 -0.000000667 0.000000459 -0.000000324 33 1 -0.000000289 0.000000296 -0.000000403 34 1 -0.000000360 0.000000216 0.000000059 35 1 -0.000000630 0.000000227 0.000000400 36 1 -0.000000058 0.000000022 0.000000012 37 1 0.000000391 -0.000000198 -0.000000109 38 1 0.000000593 -0.000000308 -0.000000026 39 1 0.000000799 -0.000000443 0.000000055 40 1 0.000000532 -0.000000409 0.000000297 41 1 0.000000318 -0.000000235 0.000000191 42 1 -0.000000208 0.000000158 -0.000000206 43 1 -0.000000150 0.000000174 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000887 RMS 0.000000335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000027 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 DE= -3.64D-12 DEPred=-6.47D-12 R= 5.62D-01 Trust test= 5.62D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00366 0.00419 0.00448 0.00866 Eigenvalues --- 0.01231 0.01470 0.01489 0.01623 0.01739 Eigenvalues --- 0.01762 0.01835 0.01960 0.02010 0.02018 Eigenvalues --- 0.02021 0.02060 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02172 0.02251 Eigenvalues --- 0.02306 0.02319 0.02412 0.02436 0.02452 Eigenvalues --- 0.02571 0.03854 0.04474 0.04616 0.04949 Eigenvalues --- 0.05515 0.06304 0.06376 0.07094 0.07699 Eigenvalues --- 0.07861 0.08018 0.09521 0.12710 0.13166 Eigenvalues --- 0.15348 0.15523 0.15779 0.15889 0.15995 Eigenvalues --- 0.15998 0.16007 0.16009 0.16027 0.16179 Eigenvalues --- 0.16290 0.17293 0.19149 0.19859 0.22047 Eigenvalues --- 0.22655 0.22815 0.23078 0.23241 0.23749 Eigenvalues --- 0.23963 0.24297 0.24473 0.24592 0.24918 Eigenvalues --- 0.25052 0.25146 0.25486 0.25781 0.26013 Eigenvalues --- 0.26405 0.28201 0.31231 0.32941 0.33717 Eigenvalues --- 0.34440 0.34745 0.35059 0.35176 0.35318 Eigenvalues --- 0.35381 0.35403 0.35485 0.35573 0.35695 Eigenvalues --- 0.35966 0.35986 0.36493 0.36775 0.39227 Eigenvalues --- 0.39269 0.39903 0.40486 0.41863 0.41936 Eigenvalues --- 0.42288 0.43063 0.44176 0.44362 0.44996 Eigenvalues --- 0.45141 0.45912 0.46108 0.46146 0.48509 Eigenvalues --- 0.49086 0.49849 0.50643 0.50939 0.51130 Eigenvalues --- 0.52355 0.53301 0.54206 0.54768 0.56062 Eigenvalues --- 0.58761 0.64775 1.25594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.97716802D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.09810771D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 -0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 -0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 -0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 -0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13145 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91756 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23014 D49 2.25802 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 -0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00000 0.00000 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08539 0.00000 0.00000 0.00004 0.00004 -3.08535 D80 0.05602 0.00000 0.00000 0.00004 0.00004 0.05606 D81 0.06653 0.00000 0.00000 0.00004 0.00004 0.06657 D82 -3.07525 0.00000 0.00000 0.00004 0.00004 -3.07521 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.884948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176953 5.324438 7.730520 2 9 0 -0.345255 7.440246 1.384820 3 9 0 2.915204 10.183506 4.809108 4 8 0 2.686214 5.923074 5.016024 5 1 0 1.735578 5.738099 4.988323 6 7 0 5.237214 6.058943 1.638487 7 7 0 4.965535 8.136530 2.516588 8 7 0 4.761334 7.181334 3.468196 9 7 0 1.864879 7.709847 8.758799 10 7 0 -0.067461 9.173212 15.990909 11 6 0 5.246102 7.410405 1.445889 12 6 0 4.925253 5.954679 2.919460 13 6 0 4.394421 7.546037 4.821061 14 6 0 2.881240 7.326785 5.120911 15 6 0 1.987800 8.114017 4.088869 16 6 0 1.181341 7.416929 3.179038 17 6 0 0.431726 8.130410 2.250215 18 6 0 0.407728 9.530769 2.237851 19 6 0 1.238079 10.190909 3.119456 20 6 0 2.023807 9.509810 4.007009 21 6 0 2.526958 7.837113 6.468036 22 6 0 2.183645 7.112162 7.598609 23 6 0 1.746371 5.482862 9.371887 24 6 0 1.628278 6.826752 9.749378 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077161 6.425037 12.171944 27 6 0 0.734187 6.899689 13.431086 28 6 0 0.574091 8.280097 13.638615 29 6 0 0.763085 9.173591 12.570391 30 6 0 1.105571 8.688935 11.315394 31 6 0 0.220105 8.773633 14.936599 32 1 0 5.471132 7.870677 0.493738 33 1 0 4.806398 5.042281 3.484521 34 1 0 1.164850 6.335415 3.135102 35 1 0 -0.299294 10.040432 1.586045 36 1 0 2.527817 8.913272 6.597167 37 1 0 1.593142 4.604662 9.982463 38 1 0 1.200859 5.356291 12.036543 39 1 0 0.590976 6.210124 14.255373 40 1 0 0.640065 10.238927 12.730611 41 1 0 1.252203 9.372724 10.488044 42 1 0 4.647679 8.595010 4.955575 43 1 0 4.965731 6.936643 5.525700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148852 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825986 4.967622 4.271596 0.000000 5 H 2.808125 4.495821 4.602746 0.968861 0.000000 6 N 6.856934 5.756414 5.697069 4.234834 4.856521 7 N 6.547452 5.474505 3.694539 4.042508 4.721712 8 N 5.319257 5.521299 3.770846 2.878388 3.680885 9 N 2.616281 7.702788 4.777262 4.227944 4.256876 10 N 9.385334 14.711158 11.616783 11.772604 11.666526 11 C 7.298459 5.591770 4.943118 4.638000 5.260154 12 C 5.576437 5.686852 5.049163 3.067552 3.808034 13 C 4.279908 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591204 3.634418 2.379413 2.479442 2.552963 16 C 5.107421 2.355898 3.649295 2.805489 2.529657 17 C 6.399457 1.352381 4.114705 4.195803 3.862696 18 C 7.140923 2.380112 3.650323 5.091681 4.869562 19 C 6.769486 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716706 4.213033 2.887256 2.983689 23 C 1.704285 8.485251 6.654410 4.477793 4.391002 24 C 2.575613 8.616091 6.109847 4.933609 4.885112 25 C 4.012640 9.845485 7.107092 6.396307 6.324685 26 C 4.706072 10.927761 8.468521 7.351749 7.246365 27 C 6.087648 12.106607 9.480443 8.693530 8.580928 28 C 6.797843 12.316900 9.330807 9.185080 9.090563 29 C 6.343450 11.373210 8.117208 8.445872 8.380698 30 C 5.031801 10.113378 6.916666 7.059071 7.009719 31 C 8.225192 13.628950 10.574374 10.612502 10.510914 32 H 8.349009 5.899971 5.523076 5.656854 6.221217 33 H 5.002209 6.057929 5.635897 2.759796 3.489343 34 H 4.812929 2.562139 4.546849 2.454067 2.029026 35 H 8.131849 2.608366 4.554295 6.134384 5.850322 36 H 3.779858 6.131305 2.227266 3.386206 3.646607 37 H 2.435192 9.258368 7.722366 5.253430 5.123124 38 H 4.415384 10.963236 8.858714 7.198278 7.078779 39 H 6.772996 12.963058 10.508174 9.478290 9.349392 40 H 7.177405 11.727337 8.241938 9.073487 9.022229 41 H 4.984749 9.442194 5.972709 6.625667 6.609922 42 H 4.949894 6.246051 2.355046 3.315153 4.079625 43 H 3.903552 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982930 6.054689 0.000000 10 N 15.615065 14.420925 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822344 14.357887 13 C 3.612551 2.446517 1.448404 4.683076 12.137611 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559209 3.367414 2.991258 4.688999 12.124543 16 C 4.546156 3.908553 3.599371 5.629099 12.991846 17 C 5.268577 4.541632 4.596709 6.677759 13.789246 18 C 5.978023 4.774432 5.097792 6.925446 13.765909 19 C 5.937971 4.298587 4.646772 6.192797 12.977459 20 C 5.276776 3.572256 3.634030 5.083762 12.169657 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779130 5.883466 4.869248 1.343458 8.930067 23 C 8.504312 8.024967 6.843126 2.312873 7.792311 24 C 8.910695 8.072548 7.028158 1.347992 6.880270 25 C 10.333885 9.380047 8.391954 2.446206 5.404211 26 C 11.331098 10.548676 9.481579 3.731058 4.842222 27 C 12.651067 11.771166 10.749717 4.874945 3.516282 28 C 13.064506 11.958464 11.053402 5.079756 2.596638 29 C 12.215785 10.946005 10.139282 4.229035 3.519907 30 C 10.845730 9.624108 8.787262 2.841010 4.844685 31 C 14.469994 13.310961 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602003 14.043818 34 H 4.347464 4.251092 3.709613 5.831386 13.222838 35 H 6.819672 5.675313 6.109574 7.846252 14.432807 36 H 6.330603 4.816318 4.216476 2.561323 9.749124 37 H 9.220419 8.921121 7.688456 3.348636 7.728562 38 H 11.176111 10.608113 9.456445 4.089469 5.640437 39 H 13.446048 12.674655 11.605961 5.838178 3.496500 40 H 12.713822 11.289642 10.588960 4.865358 3.502268 41 H 10.255540 8.880378 8.148279 2.476049 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014386 43 H 3.994307 3.239519 2.082060 4.545994 11.826067 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302583 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418838 4.027708 3.610650 2.582374 1.401463 17 C 4.933919 5.037210 4.759590 3.858346 2.408793 18 C 5.341630 5.801814 5.148384 4.391793 2.816040 19 C 5.157157 5.619688 4.455705 3.861218 2.411498 20 C 4.620608 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678437 2.506925 1.483474 2.455159 22 C 6.879212 5.545324 3.576388 2.582961 3.655181 23 C 8.876091 7.208448 5.654987 4.770616 5.906907 24 C 9.076190 7.634024 5.697124 4.821063 5.816156 25 C 10.439634 9.060368 7.015975 6.190126 7.090582 26 C 11.549860 10.031825 8.142257 7.333820 8.307709 27 C 12.816519 11.355720 9.378040 8.593676 9.503850 28 C 13.086123 11.800019 9.637584 8.875979 9.655248 29 C 12.122739 10.992066 8.711352 7.961911 8.634747 30 C 10.778950 9.620698 7.368793 6.586355 7.302844 31 C 14.460923 13.209714 11.011632 10.272426 11.010590 32 H 1.081240 3.138974 4.471065 5.330487 5.011764 33 H 3.155530 1.079764 2.867901 3.406312 4.212516 34 H 4.545950 3.785775 3.839035 2.805753 2.179528 35 H 6.139063 6.765151 6.222403 5.474939 3.899487 36 H 6.015259 5.294006 2.916865 2.195718 2.687375 37 H 9.699969 7.925372 6.568023 5.718727 6.870646 38 H 11.521516 9.866630 8.188835 7.384612 8.449252 39 H 13.681877 12.138951 10.259489 9.483176 10.437133 40 H 12.512436 11.531535 9.160122 8.450501 9.000630 41 H 10.077821 9.080627 6.732386 5.970405 6.563146 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542037 5.719386 6.143392 5.516846 4.321326 23 C 6.512393 7.710773 8.310956 7.843275 6.713807 24 C 6.611915 7.705109 8.076167 7.444842 6.350594 25 C 7.918783 8.923526 9.173247 8.481608 7.461716 26 C 9.048042 10.087894 10.429761 9.805877 8.779415 27 C 10.274823 11.252469 11.502942 10.835855 9.863523 28 C 10.512685 11.390273 11.470364 10.711899 9.817418 29 C 9.563384 10.378057 10.344817 9.517391 8.662215 30 C 8.235535 9.107332 9.143164 8.333480 7.411443 31 C 11.874547 12.704443 12.722683 11.945284 11.101858 32 H 5.081243 5.343059 5.606773 5.495144 5.187859 33 H 4.344343 5.495254 6.406950 6.274914 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407737 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889014 4.886687 3.923041 2.705328 37 H 7.373264 8.577147 9.254769 8.856246 7.742867 38 H 9.094065 10.200958 10.680342 10.143440 9.077576 39 H 11.157514 12.158812 12.469206 11.843734 10.861395 40 H 9.974427 10.692425 10.519196 9.629861 8.862708 41 H 7.566487 8.371282 8.294805 7.413886 6.528244 42 H 4.069331 5.030814 5.122387 4.188507 2.936212 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358963 5.234857 4.283653 2.807575 29 C 6.491237 5.566516 4.981843 3.770189 2.428846 30 C 5.122774 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775736 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919528 10.075920 11.420020 33 H 4.680630 5.299902 6.649733 7.247979 8.695849 34 H 3.901139 4.643724 6.321590 6.648670 8.021569 35 H 6.056084 7.133770 9.250704 8.982387 10.017955 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238693 4.872804 2.722865 2.752467 2.168749 39 H 8.187658 6.903823 5.070728 4.664785 3.412141 40 H 6.967706 6.204575 5.926642 4.637591 3.412105 41 H 4.488158 3.785044 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132444 5.934986 7.127304 43 H 2.765223 3.473869 5.222156 5.384247 6.697786 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560946 13.811461 14.033404 13.027235 11.697688 33 H 9.554608 10.907201 11.467410 10.768897 9.397700 34 H 9.037712 10.320424 10.698343 9.861102 8.512329 35 H 11.270624 12.297860 12.211716 11.069594 9.922722 36 H 6.274860 7.346706 7.334845 6.233896 4.933029 37 H 2.893757 4.230597 5.283439 5.316152 4.323854 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338667 9.488089 9.596274 8.567979 7.280292 43 H 7.717207 8.966742 9.322594 8.502579 7.175787 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888257 4.169710 0.000000 34 H 12.087712 5.279953 3.880098 0.000000 35 H 13.420576 6.260894 7.392822 4.274395 0.000000 36 H 8.653969 6.855797 5.464894 4.526468 5.862967 37 H 6.618838 10.758325 7.262215 7.075682 10.179820 38 H 4.588075 12.561598 9.286312 8.955201 11.550089 39 H 2.678282 14.695440 11.625183 11.135773 13.265584 40 H 2.681387 13.367456 11.395334 10.372396 11.185846 41 H 4.605842 10.951788 8.968520 7.956043 9.060825 42 H 10.920447 4.594641 3.848515 4.533209 6.157558 43 H 10.698622 5.142810 2.789338 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633231 2.222179 0.000000 39 H 8.349041 4.673286 2.454423 0.000000 40 H 6.552870 6.340789 4.963502 4.307965 0.000000 41 H 4.120341 4.806897 4.304907 4.963067 2.480752 42 H 2.699987 7.107931 8.515280 10.422609 8.900260 43 H 3.316404 6.056007 7.685236 9.791502 9.029242 41 42 43 41 H 0.000000 42 H 6.537760 0.000000 43 H 6.659552 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101341 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877238067 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2428 2283. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3211 1095. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000000028 -0.000000144 2 9 -0.000000576 0.000000240 0.000000232 3 9 -0.000000333 0.000000110 0.000000040 4 8 -0.000000127 0.000000139 -0.000000147 5 1 -0.000000174 0.000000098 -0.000000066 6 7 -0.000000488 0.000000382 -0.000000416 7 7 -0.000000477 0.000000337 -0.000000248 8 7 -0.000000321 0.000000266 -0.000000324 9 7 0.000000181 -0.000000103 0.000000022 10 7 0.000000893 -0.000000577 0.000000322 11 6 -0.000000564 0.000000379 -0.000000310 12 6 -0.000000390 0.000000307 -0.000000361 13 6 -0.000000215 0.000000190 -0.000000223 14 6 -0.000000190 0.000000096 -0.000000075 15 6 -0.000000316 0.000000180 0.000000035 16 6 -0.000000361 0.000000176 0.000000113 17 6 -0.000000488 0.000000218 0.000000220 18 6 -0.000000535 0.000000238 0.000000294 19 6 -0.000000450 0.000000186 0.000000261 20 6 -0.000000279 0.000000186 0.000000149 21 6 -0.000000051 0.000000051 -0.000000028 22 6 0.000000081 -0.000000060 -0.000000019 23 6 0.000000307 -0.000000154 -0.000000088 24 6 0.000000322 -0.000000174 0.000000036 25 6 0.000000437 -0.000000250 0.000000059 26 6 0.000000565 -0.000000336 0.000000056 27 6 0.000000678 -0.000000387 0.000000105 28 6 0.000000672 -0.000000420 0.000000210 29 6 0.000000546 -0.000000378 0.000000256 30 6 0.000000428 -0.000000275 0.000000174 31 6 0.000000799 -0.000000519 0.000000245 32 1 -0.000000666 0.000000452 -0.000000324 33 1 -0.000000286 0.000000262 -0.000000422 34 1 -0.000000358 0.000000181 0.000000024 35 1 -0.000000617 0.000000248 0.000000384 36 1 -0.000000066 0.000000019 0.000000045 37 1 0.000000393 -0.000000200 -0.000000108 38 1 0.000000579 -0.000000327 -0.000000035 39 1 0.000000788 -0.000000468 0.000000080 40 1 0.000000534 -0.000000373 0.000000305 41 1 0.000000327 -0.000000229 0.000000194 42 1 -0.000000232 0.000000175 -0.000000197 43 1 -0.000000117 0.000000145 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000893 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000010 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= -1.50D-11 DEPred=-2.88D-12 R= 5.20D+00 Trust test= 5.20D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00371 0.00414 0.00444 0.00872 Eigenvalues --- 0.01230 0.01470 0.01491 0.01623 0.01739 Eigenvalues --- 0.01763 0.01837 0.01960 0.02012 0.02018 Eigenvalues --- 0.02027 0.02063 0.02084 0.02089 0.02127 Eigenvalues --- 0.02136 0.02139 0.02161 0.02172 0.02252 Eigenvalues --- 0.02297 0.02321 0.02412 0.02438 0.02453 Eigenvalues --- 0.02571 0.03849 0.04481 0.04617 0.04952 Eigenvalues --- 0.05515 0.06320 0.06392 0.07104 0.07703 Eigenvalues --- 0.07852 0.08019 0.09532 0.12708 0.13129 Eigenvalues --- 0.15352 0.15522 0.15791 0.15889 0.15995 Eigenvalues --- 0.15999 0.16007 0.16009 0.16029 0.16178 Eigenvalues --- 0.16292 0.17273 0.19139 0.19875 0.22049 Eigenvalues --- 0.22706 0.22821 0.23092 0.23233 0.23754 Eigenvalues --- 0.23958 0.24296 0.24482 0.24589 0.24915 Eigenvalues --- 0.25052 0.25152 0.25484 0.25781 0.25998 Eigenvalues --- 0.26432 0.28201 0.31273 0.32968 0.33703 Eigenvalues --- 0.34442 0.34751 0.35060 0.35174 0.35319 Eigenvalues --- 0.35382 0.35403 0.35483 0.35574 0.35697 Eigenvalues --- 0.35963 0.35987 0.36555 0.36788 0.39236 Eigenvalues --- 0.39280 0.39902 0.40487 0.41861 0.41938 Eigenvalues --- 0.42286 0.43091 0.44182 0.44362 0.45005 Eigenvalues --- 0.45143 0.45908 0.46110 0.46148 0.48518 Eigenvalues --- 0.49096 0.49834 0.50648 0.50949 0.51134 Eigenvalues --- 0.52354 0.53289 0.54202 0.54767 0.56090 Eigenvalues --- 0.58778 0.64807 1.25599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.05356006D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.94615803D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65640 R38 2.62418 -0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 -0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13145 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 -0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91756 D48 1.23014 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 -0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 -0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00000 -0.00000 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08535 -0.00000 0.00000 -0.00004 -0.00004 -3.08539 D80 0.05606 -0.00000 0.00000 -0.00004 -0.00004 0.05602 D81 0.06657 -0.00000 0.00000 -0.00004 -0.00004 0.06653 D82 -3.07521 -0.00000 0.00000 -0.00004 -0.00004 -3.07525 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.682028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176964 5.324438 7.730522 2 9 0 -0.345256 7.440225 1.384825 3 9 0 2.915191 10.183506 4.809106 4 8 0 2.686225 5.923072 5.016027 5 1 0 1.735589 5.738094 4.988326 6 7 0 5.237215 6.058956 1.638483 7 7 0 4.965532 8.136542 2.516587 8 7 0 4.761335 7.181345 3.468194 9 7 0 1.864881 7.709846 8.758800 10 7 0 -0.067462 9.173216 15.990907 11 6 0 5.246099 7.410419 1.445886 12 6 0 4.925256 5.954691 2.919456 13 6 0 4.394423 7.546044 4.821060 14 6 0 2.881244 7.326785 5.120913 15 6 0 1.987798 8.114011 4.088870 16 6 0 1.181342 7.416918 3.179041 17 6 0 0.431722 8.130394 2.250217 18 6 0 0.407716 9.530753 2.237853 19 6 0 1.238065 10.190898 3.119456 20 6 0 2.023798 9.509805 4.007009 21 6 0 2.526960 7.837113 6.468037 22 6 0 2.183650 7.112161 7.598611 23 6 0 1.746379 5.482862 9.371889 24 6 0 1.628281 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077118 6.425035 12.171935 27 6 0 0.734143 6.899687 13.431076 28 6 0 0.574090 8.280099 13.638614 29 6 0 0.763127 9.173595 12.570400 30 6 0 1.105614 8.688938 11.315403 31 6 0 0.220105 8.773636 14.936598 32 1 0 5.471126 7.870693 0.493735 33 1 0 4.806405 5.042292 3.484516 34 1 0 1.164857 6.335404 3.135106 35 1 0 -0.299309 10.040412 1.586047 36 1 0 2.527815 8.913272 6.597167 37 1 0 1.593155 4.604661 9.982466 38 1 0 1.200779 5.356285 12.036526 39 1 0 0.590898 6.210120 14.255355 40 1 0 0.640140 10.238934 12.730627 41 1 0 1.252278 9.372729 10.488060 42 1 0 4.647676 8.595019 4.955573 43 1 0 4.965738 6.936653 5.525698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148848 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495819 4.602746 0.968861 0.000000 6 N 6.856938 5.756408 5.697066 4.234835 4.856520 7 N 6.547455 5.474506 3.694537 4.042510 4.721713 8 N 5.319260 5.521297 3.770844 2.878389 3.680885 9 N 2.616280 7.702786 4.777261 4.227944 4.256876 10 N 9.385334 14.711155 11.616780 11.772604 11.666527 11 C 7.298463 5.591768 4.943115 4.638002 5.260154 12 C 5.576441 5.686845 5.049160 3.067552 3.808032 13 C 4.279911 5.855209 3.023983 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552962 16 C 5.107418 2.355898 3.649295 2.805489 2.529655 17 C 6.399453 1.352381 4.114705 4.195802 3.862694 18 C 7.140920 2.380112 3.650323 5.091681 4.869560 19 C 6.769483 3.616913 2.380698 4.889631 4.854655 20 C 5.604044 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983690 23 C 1.704285 8.485247 6.654410 4.477793 4.391001 24 C 2.575613 8.616088 6.109847 4.933609 4.885112 25 C 4.012641 9.845481 7.107091 6.396307 6.324686 26 C 4.706073 10.927740 8.468522 7.351748 7.246359 27 C 6.087648 12.106588 9.480443 8.693529 8.580923 28 C 6.797844 12.316896 9.330805 9.185079 9.090564 29 C 6.343451 11.373222 8.117203 8.445872 8.380704 30 C 5.031802 10.113392 6.916661 7.059071 7.009726 31 C 8.225193 13.628947 10.574371 10.612501 10.510915 32 H 8.349012 5.899970 5.523073 5.656857 6.221218 33 H 5.002213 6.057921 5.635895 2.759795 3.489340 34 H 4.812927 2.562139 4.546849 2.454066 2.029024 35 H 8.131846 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131307 2.227267 3.386206 3.646608 37 H 2.435192 9.258363 7.722366 5.253429 5.123123 38 H 4.415385 10.963201 8.858718 7.198278 7.078766 39 H 6.772997 12.963028 10.508176 9.478290 9.349383 40 H 7.177405 11.727362 8.241931 9.073487 9.022239 41 H 4.984749 9.442224 5.972701 6.625668 6.609935 42 H 4.949895 6.246052 2.355047 3.315154 4.079625 43 H 3.903556 6.753301 3.906443 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982931 6.054690 0.000000 10 N 15.615066 14.420923 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822346 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559206 3.367414 2.991256 4.688998 12.124541 16 C 4.546151 3.908554 3.599369 5.629098 12.991844 17 C 5.268571 4.541632 4.596707 6.677758 13.789243 18 C 5.978016 4.774432 5.097790 6.925444 13.765905 19 C 5.937965 4.298585 4.646769 6.192795 12.977455 20 C 5.276771 3.572254 3.634028 5.083761 12.169654 21 C 5.816521 4.652982 3.797568 2.387915 9.959982 22 C 6.779131 5.883467 4.869249 1.343458 8.930067 23 C 8.504317 8.024969 6.843130 2.312873 7.792312 24 C 8.910698 8.072550 7.028161 1.347992 6.880270 25 C 10.333888 9.380048 8.391957 2.446205 5.404211 26 C 11.331109 10.548685 9.481591 3.731059 4.842222 27 C 12.651077 11.771174 10.749727 4.874946 3.516282 28 C 13.064507 11.958463 11.053403 5.079756 2.596638 29 C 12.215779 10.945996 10.139274 4.229033 3.519907 30 C 10.845724 9.624099 8.787254 2.841009 4.844685 31 C 14.469995 13.310959 12.437140 6.480905 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508630 33 H 2.151057 3.246012 2.139590 6.602005 14.043822 34 H 4.347460 4.251093 3.709612 5.831385 13.222837 35 H 6.819665 5.675312 6.109571 7.846250 14.432803 36 H 6.330601 4.816316 4.216474 2.561322 9.749122 37 H 9.220423 8.921124 7.688459 3.348636 7.728564 38 H 11.176130 10.608131 9.456465 4.089471 5.640437 39 H 13.446062 12.674668 11.605976 5.838179 3.496500 40 H 12.713810 11.289627 10.588946 4.865356 3.502268 41 H 10.255527 8.880360 8.148262 2.476046 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014384 43 H 3.994307 3.239518 2.082060 4.545997 11.826070 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254048 3.828688 2.578862 1.575780 0.000000 16 C 4.418836 4.027702 3.610650 2.582374 1.401463 17 C 4.933917 5.037203 4.759590 3.858346 2.408793 18 C 5.341626 5.801808 5.148384 4.391793 2.816040 19 C 5.157153 5.619683 4.455705 3.861218 2.411498 20 C 4.620605 4.715937 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545325 3.576390 2.582961 3.655180 23 C 8.876094 7.208452 5.654990 4.770616 5.906905 24 C 9.076192 7.634028 5.697127 4.821063 5.816154 25 C 10.439635 9.060371 7.015977 6.190125 7.090580 26 C 11.549870 10.031837 8.142269 7.333822 8.307703 27 C 12.816527 11.355730 9.378050 8.593676 9.503844 28 C 13.086123 11.800022 9.637585 8.875979 9.655246 29 C 12.122732 10.992060 8.711344 7.961909 8.634749 30 C 10.778942 9.620692 7.368784 6.586352 7.302847 31 C 14.460923 13.209717 11.011632 10.272425 11.010589 32 H 1.081240 3.138974 4.471065 5.330487 5.011763 33 H 3.155530 1.079764 2.867901 3.406310 4.212511 34 H 4.545949 3.785769 3.839035 2.805753 2.179528 35 H 6.139059 6.765144 6.222403 5.474939 3.899487 36 H 6.015258 5.294005 2.916864 2.195718 2.687376 37 H 9.699972 7.925376 6.568025 5.718726 6.870644 38 H 11.521534 9.866651 8.188857 7.384616 8.449243 39 H 13.681890 12.138967 10.259505 9.483178 10.437124 40 H 12.512423 11.531524 9.160107 8.450498 9.000636 41 H 10.077806 9.080613 6.732366 5.970401 6.563155 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542036 5.719385 6.143391 5.516845 4.321325 23 C 6.512389 7.710769 8.310952 7.843272 6.713805 24 C 6.611913 7.705106 8.076164 7.444839 6.350592 25 C 7.918781 8.923523 9.173243 8.481605 7.461714 26 C 9.048030 10.087877 10.429745 9.805866 8.779409 27 C 10.274811 11.252453 11.502926 10.835844 9.863517 28 C 10.512683 11.390270 11.470361 10.711895 9.817416 29 C 9.563391 10.378067 10.344825 9.517395 8.662217 30 C 8.235543 9.107343 9.143174 8.333485 7.411445 31 C 11.874545 12.704440 12.722679 11.945281 11.101855 32 H 5.081242 5.343058 5.606770 5.495140 5.187856 33 H 4.344335 5.495246 6.406943 6.274908 5.289099 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886688 3.923042 2.705329 37 H 7.373260 8.577143 9.254765 8.856243 7.742866 38 H 9.094044 10.200930 10.680316 10.143423 9.077568 39 H 11.157497 12.158788 12.469183 11.843719 10.861387 40 H 9.974441 10.692444 10.519213 9.629872 8.862712 41 H 7.566505 8.371306 8.294829 7.413901 6.528251 42 H 4.069331 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013641 4.416901 3.789419 2.429174 28 C 7.444938 6.358962 5.234858 4.283653 2.807575 29 C 6.491235 5.566515 4.981844 3.770189 2.428846 30 C 5.122772 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660445 7.865248 9.919531 10.075922 11.420021 33 H 4.680629 5.299903 6.649739 7.247984 8.695853 34 H 3.901139 4.643723 6.321587 6.648668 8.021567 35 H 6.056084 7.133769 9.250700 8.982383 10.017951 36 H 1.083879 2.089339 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238697 4.872806 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664786 3.412141 40 H 6.967702 6.204573 5.926644 4.637591 3.412105 41 H 4.488153 3.785042 4.076891 2.677504 2.150975 42 H 2.712822 3.905885 6.132446 5.934988 7.127305 43 H 2.765224 3.473871 5.222161 5.384253 6.697791 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431514 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560955 13.811468 14.033403 13.027227 11.697680 33 H 9.554622 10.907213 11.467414 10.768893 9.397695 34 H 9.037699 10.320414 10.698342 9.861110 8.512338 35 H 11.270605 12.297841 12.211712 11.069605 9.922735 36 H 6.274861 7.346707 7.334843 6.233892 4.933025 37 H 2.893757 4.230598 5.283441 5.316155 4.323857 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338680 9.488100 9.596274 8.567967 7.280279 43 H 7.717226 8.966759 9.322598 8.502569 7.175775 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888261 4.169710 0.000000 34 H 12.087711 5.279953 3.880090 0.000000 35 H 13.420571 6.260890 7.392814 4.274395 0.000000 36 H 8.653967 6.855795 5.464893 4.526470 5.862969 37 H 6.618840 10.758328 7.262220 7.075680 10.179816 38 H 4.588074 12.561614 9.286334 8.955180 11.550058 39 H 2.678282 14.695452 11.625201 11.135757 13.265556 40 H 2.681387 13.367442 11.395324 10.372411 11.185868 41 H 4.605842 10.951773 8.968508 7.956062 9.060854 42 H 10.920446 4.594640 3.848516 4.533210 6.157558 43 H 10.698626 5.142810 2.789339 4.530245 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633236 2.222175 0.000000 39 H 8.349044 4.673286 2.454423 0.000000 40 H 6.552864 6.340793 4.963502 4.307965 0.000000 41 H 4.120333 4.806900 4.304907 4.963067 2.480752 42 H 2.699986 7.107932 8.515304 10.422626 8.900239 43 H 3.316404 6.056012 7.685270 9.791527 9.029223 41 42 43 41 H 0.000000 42 H 6.537734 0.000000 43 H 6.659526 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878896540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000034 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2926 229. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2737 2502. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000142 -0.000000079 -0.000000117 2 9 -0.000000547 0.000000266 0.000000267 3 9 -0.000000238 0.000000141 0.000000095 4 8 -0.000000228 0.000000065 -0.000000158 5 1 -0.000000064 0.000000114 -0.000000051 6 7 -0.000000514 0.000000354 -0.000000345 7 7 -0.000000445 0.000000314 -0.000000292 8 7 -0.000000372 0.000000246 -0.000000230 9 7 0.000000196 -0.000000155 0.000000046 10 7 0.000000887 -0.000000565 0.000000354 11 6 -0.000000556 0.000000448 -0.000000364 12 6 -0.000000332 0.000000270 -0.000000442 13 6 -0.000000221 0.000000153 -0.000000226 14 6 -0.000000152 0.000000188 -0.000000082 15 6 -0.000000270 0.000000191 0.000000096 16 6 -0.000000403 0.000000219 0.000000054 17 6 -0.000000531 0.000000133 0.000000152 18 6 -0.000000532 0.000000230 0.000000274 19 6 -0.000000372 0.000000219 0.000000320 20 6 -0.000000462 0.000000146 0.000000067 21 6 -0.000000065 0.000000005 -0.000000019 22 6 0.000000084 0.000000024 -0.000000049 23 6 0.000000305 -0.000000134 -0.000000063 24 6 0.000000294 -0.000000169 -0.000000004 25 6 0.000000434 -0.000000278 0.000000097 26 6 0.000000584 -0.000000339 0.000000017 27 6 0.000000691 -0.000000401 0.000000142 28 6 0.000000673 -0.000000419 0.000000222 29 6 0.000000529 -0.000000352 0.000000230 30 6 0.000000419 -0.000000286 0.000000176 31 6 0.000000801 -0.000000540 0.000000208 32 1 -0.000000667 0.000000456 -0.000000326 33 1 -0.000000288 0.000000293 -0.000000408 34 1 -0.000000358 0.000000201 0.000000047 35 1 -0.000000630 0.000000239 0.000000389 36 1 -0.000000061 0.000000026 0.000000015 37 1 0.000000396 -0.000000182 -0.000000121 38 1 0.000000592 -0.000000301 -0.000000021 39 1 0.000000798 -0.000000453 0.000000074 40 1 0.000000527 -0.000000389 0.000000305 41 1 0.000000315 -0.000000235 0.000000196 42 1 -0.000000213 0.000000169 -0.000000204 43 1 -0.000000145 0.000000167 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000887 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000020 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 DE= 4.50D-11 DEPred=-2.68D-12 R=-1.68D+01 Trust test=-1.68D+01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00359 0.00420 0.00448 0.00865 Eigenvalues --- 0.01229 0.01470 0.01490 0.01623 0.01739 Eigenvalues --- 0.01762 0.01835 0.01959 0.02009 0.02017 Eigenvalues --- 0.02020 0.02059 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02172 0.02251 Eigenvalues --- 0.02309 0.02319 0.02413 0.02437 0.02452 Eigenvalues --- 0.02576 0.03853 0.04479 0.04617 0.04951 Eigenvalues --- 0.05514 0.06299 0.06367 0.07091 0.07697 Eigenvalues --- 0.07847 0.08018 0.09522 0.12709 0.13143 Eigenvalues --- 0.15337 0.15518 0.15776 0.15886 0.15995 Eigenvalues --- 0.15998 0.16007 0.16009 0.16027 0.16180 Eigenvalues --- 0.16291 0.17291 0.19134 0.19833 0.22046 Eigenvalues --- 0.22655 0.22812 0.23077 0.23244 0.23752 Eigenvalues --- 0.23960 0.24298 0.24465 0.24590 0.24917 Eigenvalues --- 0.25052 0.25149 0.25490 0.25781 0.26021 Eigenvalues --- 0.26409 0.28210 0.31241 0.32933 0.33708 Eigenvalues --- 0.34441 0.34747 0.35062 0.35170 0.35317 Eigenvalues --- 0.35382 0.35403 0.35482 0.35574 0.35688 Eigenvalues --- 0.35965 0.35989 0.36507 0.36773 0.39202 Eigenvalues --- 0.39274 0.39909 0.40504 0.41857 0.41937 Eigenvalues --- 0.42291 0.43121 0.44180 0.44352 0.44999 Eigenvalues --- 0.45149 0.45916 0.46113 0.46149 0.48486 Eigenvalues --- 0.49100 0.49824 0.50650 0.50959 0.51109 Eigenvalues --- 0.52348 0.53258 0.54236 0.54769 0.56161 Eigenvalues --- 0.58760 0.64771 1.25606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.33733666D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.47432694D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00001 -0.00001 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91756 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25802 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08539 0.00000 0.00000 0.00005 0.00005 -3.08534 D80 0.05602 0.00000 0.00000 0.00005 0.00005 0.05607 D81 0.06653 0.00000 0.00000 0.00005 0.00005 0.06658 D82 -3.07525 0.00000 0.00000 0.00005 0.00005 -3.07520 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00001 0.00001 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.033102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176950 5.324438 7.730519 2 9 0 -0.345253 7.440252 1.384817 3 9 0 2.915206 10.183506 4.809109 4 8 0 2.686210 5.923074 5.016024 5 1 0 1.735574 5.738101 4.988323 6 7 0 5.237213 6.058939 1.638489 7 7 0 4.965537 8.136527 2.516590 8 7 0 4.761334 7.181332 3.468197 9 7 0 1.864878 7.709847 8.758799 10 7 0 -0.067460 9.173210 15.990910 11 6 0 5.246103 7.410401 1.445891 12 6 0 4.925250 5.954676 2.919461 13 6 0 4.394420 7.546034 4.821062 14 6 0 2.881238 7.326785 5.120911 15 6 0 1.987800 8.114018 4.088868 16 6 0 1.181341 7.416932 3.179036 17 6 0 0.431728 8.130415 2.250212 18 6 0 0.407732 9.530774 2.237849 19 6 0 1.238084 10.190912 3.119455 20 6 0 2.023810 9.509812 4.007009 21 6 0 2.526956 7.837113 6.468036 22 6 0 2.183643 7.112162 7.598609 23 6 0 1.746369 5.482863 9.371887 24 6 0 1.628278 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077175 6.425038 12.171948 27 6 0 0.734201 6.899689 13.431090 28 6 0 0.574091 8.280096 13.638615 29 6 0 0.763072 9.173589 12.570389 30 6 0 1.105558 8.688934 11.315391 31 6 0 0.220106 8.773631 14.936600 32 1 0 5.471135 7.870672 0.493739 33 1 0 4.806393 5.042278 3.484523 34 1 0 1.164848 6.335418 3.135101 35 1 0 -0.299288 10.040438 1.586042 36 1 0 2.527816 8.913273 6.597167 37 1 0 1.593138 4.604663 9.982462 38 1 0 1.200884 5.356292 12.036549 39 1 0 0.591001 6.210125 14.255379 40 1 0 0.640042 10.238924 12.730607 41 1 0 1.252180 9.372722 10.488039 42 1 0 4.647679 8.595007 4.955576 43 1 0 4.965729 6.936640 5.525702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148854 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825986 4.967622 4.271596 0.000000 5 H 2.808126 4.495822 4.602746 0.968861 0.000000 6 N 6.856933 5.756414 5.697069 4.234834 4.856521 7 N 6.547451 5.474505 3.694539 4.042508 4.721712 8 N 5.319255 5.521299 3.770846 2.878388 3.680885 9 N 2.616281 7.702790 4.777262 4.227944 4.256876 10 N 9.385333 14.711161 11.616784 11.772604 11.666526 11 C 7.298458 5.591770 4.943119 4.638000 5.260154 12 C 5.576435 5.686851 5.049163 3.067552 3.808034 13 C 4.279907 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591204 3.634418 2.379413 2.479442 2.552963 16 C 5.107422 2.355898 3.649295 2.805489 2.529657 17 C 6.399458 1.352381 4.114705 4.195803 3.862697 18 C 7.140925 2.380112 3.650323 5.091681 4.869562 19 C 6.769487 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907923 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716708 4.213033 2.887256 2.983689 23 C 1.704285 8.485255 6.654410 4.477793 4.391002 24 C 2.575613 8.616094 6.109847 4.933609 4.885112 25 C 4.012640 9.845488 7.107092 6.396307 6.324686 26 C 4.706072 10.927770 8.468520 7.351749 7.246367 27 C 6.087647 12.106615 9.480443 8.693529 8.580930 28 C 6.797843 12.316903 9.330808 9.185079 9.090563 29 C 6.343450 11.373208 8.117209 8.445871 8.380696 30 C 5.031801 10.113376 6.916667 7.059070 7.009717 31 C 8.225192 13.628953 10.574375 10.612501 10.510914 32 H 8.349008 5.899971 5.523077 5.656854 6.221218 33 H 5.002207 6.057929 5.635898 2.759796 3.489343 34 H 4.812931 2.562139 4.546849 2.454067 2.029026 35 H 8.131851 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258371 7.722366 5.253430 5.123124 38 H 4.415384 10.963249 8.858712 7.198278 7.078783 39 H 6.772996 12.963069 10.508174 9.478290 9.349395 40 H 7.177405 11.727332 8.241940 9.073487 9.022226 41 H 4.984749 9.442186 5.972711 6.625667 6.609918 42 H 4.949892 6.246051 2.355046 3.315154 4.079625 43 H 3.903550 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982930 6.054688 0.000000 10 N 15.615064 14.420925 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822343 14.357886 13 C 3.612551 2.446517 1.448404 4.683075 12.137610 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559209 3.367414 2.991258 4.689000 12.124545 16 C 4.546155 3.908553 3.599371 5.629100 12.991848 17 C 5.268577 4.541632 4.596709 6.677761 13.789249 18 C 5.978023 4.774432 5.097792 6.925448 13.765912 19 C 5.937971 4.298587 4.646771 6.192799 12.977462 20 C 5.276776 3.572256 3.634030 5.083763 12.169659 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779130 5.883466 4.869247 1.343458 8.930067 23 C 8.504311 8.024966 6.843125 2.312873 7.792311 24 C 8.910694 8.072548 7.028157 1.347992 6.880270 25 C 10.333884 9.380047 8.391953 2.446206 5.404211 26 C 11.331094 10.548672 9.481575 3.731058 4.842222 27 C 12.651064 11.771163 10.749714 4.874945 3.516282 28 C 13.064504 11.958464 11.053401 5.079756 2.596638 29 C 12.215786 10.946008 10.139284 4.229035 3.519907 30 C 10.845731 9.624110 8.787264 2.841011 4.844684 31 C 14.469993 13.310961 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602002 14.043816 34 H 4.347464 4.251092 3.709613 5.831387 13.222839 35 H 6.819672 5.675313 6.109574 7.846254 14.432811 36 H 6.330603 4.816318 4.216476 2.561323 9.749125 37 H 9.220417 8.921120 7.688454 3.348636 7.728561 38 H 11.176105 10.608107 9.456438 4.089469 5.640437 39 H 13.446042 12.674650 11.605955 5.838178 3.496500 40 H 12.713825 11.289647 10.588963 4.865359 3.502268 41 H 10.255544 8.880383 8.148284 2.476050 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014385 43 H 3.994307 3.239519 2.082060 4.545992 11.826065 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418838 4.027708 3.610650 2.582374 1.401463 17 C 4.933920 5.037209 4.759590 3.858346 2.408793 18 C 5.341630 5.801814 5.148384 4.391793 2.816040 19 C 5.157158 5.619688 4.455704 3.861218 2.411498 20 C 4.620608 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576388 2.582961 3.655181 23 C 8.876089 7.208446 5.654986 4.770616 5.906908 24 C 9.076189 7.634023 5.697123 4.821063 5.816157 25 C 10.439633 9.060366 7.015973 6.190125 7.090583 26 C 11.549857 10.031821 8.142252 7.333819 8.307712 27 C 12.816516 11.355716 9.378036 8.593675 9.503853 28 C 13.086122 11.800018 9.637583 8.875979 9.655249 29 C 12.122741 10.992067 8.711354 7.961911 8.634747 30 C 10.778952 9.620699 7.368796 6.586355 7.302843 31 C 14.460923 13.209713 11.011631 10.272426 11.010592 32 H 1.081240 3.138974 4.471065 5.330487 5.011765 33 H 3.155530 1.079764 2.867901 3.406312 4.212516 34 H 4.545950 3.785775 3.839035 2.805753 2.179528 35 H 6.139063 6.765150 6.222403 5.474939 3.899488 36 H 6.015260 5.294006 2.916865 2.195718 2.687375 37 H 9.699968 7.925370 6.568021 5.718726 6.870647 38 H 11.521510 9.866623 8.188828 7.384611 8.449256 39 H 13.681872 12.138946 10.259483 9.483176 10.437136 40 H 12.512440 11.531538 9.160127 8.450502 9.000629 41 H 10.077826 9.080631 6.732391 5.970406 6.563144 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291219 3.017902 22 C 4.542039 5.719387 6.143394 5.516847 4.321326 23 C 6.512395 7.710776 8.310959 7.843277 6.713808 24 C 6.611917 7.705112 8.076170 7.444844 6.350595 25 C 7.918785 8.923529 9.173250 8.481610 7.461717 26 C 9.048047 10.087901 10.429768 9.805882 8.779418 27 C 10.274827 11.252475 11.502949 10.835860 9.863526 28 C 10.512687 11.390276 11.470368 10.711902 9.817420 29 C 9.563383 10.378056 10.344816 9.517391 8.662216 30 C 8.235533 9.107330 9.143163 8.333479 7.411443 31 C 11.874549 12.704446 12.722686 11.945287 11.101859 32 H 5.081243 5.343060 5.606773 5.495145 5.187860 33 H 4.344342 5.495253 6.406950 6.274913 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373265 8.577150 9.254771 8.856247 7.742869 38 H 9.094072 10.200968 10.680351 10.143446 9.077579 39 H 11.157520 12.158820 12.469215 11.843741 10.861398 40 H 9.974424 10.692421 10.519192 9.629860 8.862707 41 H 7.566482 8.371276 8.294800 7.413883 6.528243 42 H 4.069331 5.030813 5.122387 4.188507 2.936211 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775736 6.642640 5.716692 4.240630 32 H 6.660446 7.865247 9.919527 10.075920 11.420019 33 H 4.680629 5.299900 6.649731 7.247978 8.695847 34 H 3.901139 4.643725 6.321592 6.648672 8.021571 35 H 6.056085 7.133772 9.250707 8.982390 10.017959 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238692 4.872803 2.722866 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926642 4.637591 3.412105 41 H 4.488159 3.785044 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132443 5.934985 7.127303 43 H 2.765223 3.473867 5.222153 5.384245 6.697783 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560943 13.811459 14.033404 13.027237 11.697690 33 H 9.554603 10.907196 11.467408 10.768897 9.397701 34 H 9.037717 10.320429 10.698345 9.861101 8.512327 35 H 11.270633 12.297868 12.211720 11.069594 9.922721 36 H 6.274859 7.346705 7.334845 6.233897 4.933031 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338662 9.488085 9.596273 8.567982 7.280295 43 H 7.717200 8.966736 9.322592 8.502581 7.175790 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888255 4.169710 0.000000 34 H 12.087714 5.279953 3.880098 0.000000 35 H 13.420580 6.260894 7.392822 4.274395 0.000000 36 H 8.653969 6.855798 5.464894 4.526468 5.862967 37 H 6.618837 10.758324 7.262213 7.075684 10.179823 38 H 4.588075 12.561592 9.286305 8.955209 11.550101 39 H 2.678282 14.695436 11.625177 11.135780 13.265595 40 H 2.681387 13.367461 11.395336 10.372392 11.185842 41 H 4.605842 10.951792 8.968524 7.956038 9.060819 42 H 10.920447 4.594641 3.848516 4.533209 6.157557 43 H 10.698621 5.142810 2.789338 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633230 2.222180 0.000000 39 H 8.349041 4.673286 2.454423 0.000000 40 H 6.552872 6.340788 4.963502 4.307965 0.000000 41 H 4.120343 4.806896 4.304907 4.963067 2.480752 42 H 2.699988 7.107929 8.515272 10.422603 8.900266 43 H 3.316404 6.056005 7.685225 9.791493 9.029247 41 42 43 41 H 0.000000 42 H 6.537768 0.000000 43 H 6.659559 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876944824 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000045 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3224 1000. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000148 -0.000000035 -0.000000140 2 9 -0.000000567 0.000000246 0.000000242 3 9 -0.000000265 0.000000162 0.000000101 4 8 -0.000000146 0.000000153 -0.000000142 5 1 -0.000000160 0.000000094 -0.000000066 6 7 -0.000000479 0.000000402 -0.000000449 7 7 -0.000000481 0.000000301 -0.000000238 8 7 -0.000000326 0.000000301 -0.000000303 9 7 0.000000187 -0.000000087 0.000000002 10 7 0.000000897 -0.000000579 0.000000317 11 6 -0.000000563 0.000000368 -0.000000314 12 6 -0.000000392 0.000000327 -0.000000355 13 6 -0.000000229 0.000000171 -0.000000249 14 6 -0.000000169 0.000000130 -0.000000104 15 6 -0.000000323 0.000000085 0.000000038 16 6 -0.000000351 0.000000204 0.000000122 17 6 -0.000000467 0.000000283 0.000000232 18 6 -0.000000529 0.000000223 0.000000313 19 6 -0.000000528 0.000000180 0.000000169 20 6 -0.000000330 0.000000133 0.000000120 21 6 -0.000000050 0.000000044 -0.000000051 22 6 0.000000071 -0.000000058 -0.000000006 23 6 0.000000308 -0.000000170 -0.000000089 24 6 0.000000323 -0.000000184 0.000000038 25 6 0.000000433 -0.000000252 0.000000072 26 6 0.000000564 -0.000000337 0.000000053 27 6 0.000000672 -0.000000386 0.000000116 28 6 0.000000670 -0.000000427 0.000000223 29 6 0.000000547 -0.000000370 0.000000266 30 6 0.000000435 -0.000000280 0.000000162 31 6 0.000000797 -0.000000519 0.000000244 32 1 -0.000000668 0.000000450 -0.000000317 33 1 -0.000000288 0.000000244 -0.000000410 34 1 -0.000000358 0.000000195 0.000000030 35 1 -0.000000592 0.000000228 0.000000412 36 1 -0.000000067 0.000000030 0.000000049 37 1 0.000000393 -0.000000202 -0.000000109 38 1 0.000000573 -0.000000326 -0.000000034 39 1 0.000000786 -0.000000463 0.000000077 40 1 0.000000536 -0.000000371 0.000000307 41 1 0.000000330 -0.000000226 0.000000191 42 1 -0.000000226 0.000000172 -0.000000194 43 1 -0.000000117 0.000000146 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000897 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000016 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 76 DE= -5.91D-11 DEPred=-5.03D-12 R= 1.17D+01 Trust test= 1.17D+01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00375 0.00412 0.00444 0.00873 Eigenvalues --- 0.01229 0.01471 0.01491 0.01623 0.01739 Eigenvalues --- 0.01763 0.01839 0.01960 0.02012 0.02018 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02127 Eigenvalues --- 0.02136 0.02139 0.02161 0.02172 0.02252 Eigenvalues --- 0.02296 0.02323 0.02413 0.02440 0.02453 Eigenvalues --- 0.02577 0.03848 0.04486 0.04618 0.04953 Eigenvalues --- 0.05514 0.06327 0.06395 0.07107 0.07704 Eigenvalues --- 0.07854 0.08019 0.09535 0.12707 0.13120 Eigenvalues --- 0.15333 0.15516 0.15797 0.15888 0.15995 Eigenvalues --- 0.16000 0.16007 0.16009 0.16029 0.16178 Eigenvalues --- 0.16292 0.17264 0.19134 0.19876 0.22049 Eigenvalues --- 0.22714 0.22827 0.23101 0.23210 0.23757 Eigenvalues --- 0.23959 0.24299 0.24487 0.24588 0.24915 Eigenvalues --- 0.25051 0.25153 0.25486 0.25781 0.25999 Eigenvalues --- 0.26442 0.28209 0.31281 0.32986 0.33701 Eigenvalues --- 0.34442 0.34754 0.35060 0.35179 0.35321 Eigenvalues --- 0.35382 0.35403 0.35484 0.35575 0.35700 Eigenvalues --- 0.35963 0.35986 0.36564 0.36788 0.39244 Eigenvalues --- 0.39286 0.39917 0.40470 0.41861 0.41938 Eigenvalues --- 0.42259 0.43048 0.44179 0.44372 0.45012 Eigenvalues --- 0.45150 0.45901 0.46107 0.46151 0.48500 Eigenvalues --- 0.49087 0.49844 0.50659 0.50953 0.51143 Eigenvalues --- 0.52350 0.53306 0.54214 0.54769 0.56128 Eigenvalues --- 0.58788 0.64816 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.14423693D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.96016971D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65640 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03707 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 0.00001 0.00001 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91542 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.78000 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91756 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08534 -0.00000 0.00000 -0.00006 -0.00006 -3.08540 D80 0.05607 -0.00000 0.00000 -0.00006 -0.00006 0.05601 D81 0.06658 -0.00000 0.00000 -0.00006 -0.00006 0.06651 D82 -3.07520 -0.00000 0.00000 -0.00006 -0.00006 -3.07526 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00001 -0.00001 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00001 0.00001 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.914183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176966 5.324437 7.730523 2 9 0 -0.345255 7.440218 1.384824 3 9 0 2.915186 10.183506 4.809106 4 8 0 2.686227 5.923072 5.016028 5 1 0 1.735592 5.738092 4.988326 6 7 0 5.237215 6.058961 1.638482 7 7 0 4.965531 8.136546 2.516588 8 7 0 4.761335 7.181348 3.468194 9 7 0 1.864881 7.709846 8.758800 10 7 0 -0.067461 9.173217 15.990907 11 6 0 5.246098 7.410424 1.445886 12 6 0 4.925256 5.954694 2.919455 13 6 0 4.394423 7.546046 4.821060 14 6 0 2.881244 7.326785 5.120913 15 6 0 1.987798 8.114009 4.088870 16 6 0 1.181343 7.416915 3.179041 17 6 0 0.431722 8.130389 2.250217 18 6 0 0.407714 9.530748 2.237852 19 6 0 1.238061 10.190895 3.119455 20 6 0 2.023795 9.509803 4.007008 21 6 0 2.526960 7.837112 6.468038 22 6 0 2.183651 7.112161 7.598611 23 6 0 1.746381 5.482861 9.371890 24 6 0 1.628282 6.826751 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077106 6.425034 12.171932 27 6 0 0.734131 6.899687 13.431074 28 6 0 0.574091 8.280099 13.638614 29 6 0 0.763140 9.173597 12.570403 30 6 0 1.105626 8.688939 11.315406 31 6 0 0.220105 8.773637 14.936598 32 1 0 5.471126 7.870698 0.493736 33 1 0 4.806405 5.042295 3.484514 34 1 0 1.164860 6.335400 3.135106 35 1 0 -0.299312 10.040405 1.586045 36 1 0 2.527814 8.913272 6.597167 37 1 0 1.593158 4.604661 9.982467 38 1 0 1.200756 5.356283 12.036522 39 1 0 0.590876 6.210119 14.255351 40 1 0 0.640162 10.238936 12.730632 41 1 0 1.252300 9.372730 10.488066 42 1 0 4.647674 8.595022 4.955574 43 1 0 4.965739 6.936656 5.525697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148847 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495818 4.602746 0.968861 0.000000 6 N 6.856939 5.756404 5.697065 4.234835 4.856519 7 N 6.547456 5.474506 3.694537 4.042512 4.721714 8 N 5.319261 5.521296 3.770844 2.878389 3.680885 9 N 2.616280 7.702786 4.777261 4.227944 4.256877 10 N 9.385334 14.711156 11.616779 11.772604 11.666528 11 C 7.298464 5.591766 4.943114 4.638003 5.260155 12 C 5.576442 5.686841 5.049160 3.067552 3.808031 13 C 4.279911 5.855208 3.023984 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552961 16 C 5.107418 2.355898 3.649295 2.805488 2.529654 17 C 6.399453 1.352381 4.114705 4.195802 3.862694 18 C 7.140920 2.380112 3.650323 5.091681 4.869559 19 C 6.769483 3.616913 2.380698 4.889630 4.854654 20 C 5.604044 4.095294 1.375432 3.784386 3.907921 21 C 2.833708 5.852026 2.899714 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983691 23 C 1.704285 8.485246 6.654410 4.477793 4.391002 24 C 2.575613 8.616088 6.109847 4.933609 4.885112 25 C 4.012641 9.845481 7.107090 6.396307 6.324686 26 C 4.706073 10.927736 8.468522 7.351748 7.246357 27 C 6.087648 12.106584 9.480443 8.693529 8.580922 28 C 6.797844 12.316897 9.330804 9.185079 9.090565 29 C 6.343451 11.373228 8.117201 8.445872 8.380707 30 C 5.031802 10.113398 6.916660 7.059071 7.009729 31 C 8.225193 13.628948 10.574370 10.612501 10.510916 32 H 8.349013 5.899969 5.523072 5.656858 6.221219 33 H 5.002214 6.057915 5.635895 2.759793 3.489337 34 H 4.812927 2.562139 4.546850 2.454066 2.029023 35 H 8.131846 2.608366 4.554294 6.134383 5.850320 36 H 3.779858 6.131308 2.227267 3.386206 3.646608 37 H 2.435192 9.258363 7.722366 5.253429 5.123124 38 H 4.415385 10.963193 8.858719 7.198278 7.078763 39 H 6.772997 12.963022 10.508176 9.478289 9.349381 40 H 7.177406 11.727371 8.241928 9.073487 9.022243 41 H 4.984749 9.442234 5.972699 6.625668 6.609940 42 H 4.949895 6.246052 2.355048 3.315154 4.079625 43 H 3.903557 6.753300 3.906444 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049658 6.982930 6.054690 0.000000 10 N 15.615066 14.420922 13.568462 7.627501 0.000000 11 C 1.365146 1.323772 2.092175 8.062319 15.585217 12 C 1.322529 2.219099 1.353759 6.822346 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137610 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559204 3.367414 2.991255 4.688998 12.124541 16 C 4.546148 3.908554 3.599368 5.629098 12.991845 17 C 5.268567 4.541632 4.596706 6.677758 13.789244 18 C 5.978012 4.774432 5.097788 6.925445 13.765905 19 C 5.937962 4.298585 4.646768 6.192796 12.977455 20 C 5.276769 3.572254 3.634027 5.083761 12.169654 21 C 5.816521 4.652982 3.797568 2.387915 9.959982 22 C 6.779132 5.883467 4.869249 1.343458 8.930067 23 C 8.504318 8.024970 6.843131 2.312873 7.792312 24 C 8.910699 8.072550 7.028161 1.347992 6.880270 25 C 10.333888 9.380048 8.391957 2.446205 5.404211 26 C 11.331112 10.548687 9.481594 3.731059 4.842222 27 C 12.651079 11.771176 10.749730 4.874946 3.516282 28 C 13.064508 11.958463 11.053403 5.079755 2.596638 29 C 12.215777 10.945993 10.139272 4.229033 3.519907 30 C 10.845722 9.624095 8.787251 2.841008 4.844684 31 C 14.469995 13.310958 12.437140 6.480905 1.163583 32 H 2.155817 2.101959 3.134710 9.018989 16.508629 33 H 2.151057 3.246012 2.139590 6.602006 14.043822 34 H 4.347456 4.251093 3.709611 5.831386 13.222838 35 H 6.819661 5.675312 6.109570 7.846251 14.432804 36 H 6.330601 4.816316 4.216474 2.561322 9.749122 37 H 9.220424 8.921124 7.688460 3.348636 7.728565 38 H 11.176135 10.608136 9.456470 4.089472 5.640436 39 H 13.446066 12.674671 11.605980 5.838179 3.496500 40 H 12.713807 11.289622 10.588941 4.865356 3.502268 41 H 10.255523 8.880355 8.148257 2.476045 5.662406 42 H 4.216902 2.501976 2.055162 4.794998 12.014383 43 H 3.994307 3.239518 2.082060 4.545998 11.826070 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302580 1.558108 0.000000 15 C 4.254047 3.828686 2.578862 1.575780 0.000000 16 C 4.418835 4.027699 3.610649 2.582374 1.401463 17 C 4.933915 5.037200 4.759589 3.858346 2.408793 18 C 5.341624 5.801804 5.148384 4.391793 2.816040 19 C 5.157152 5.619680 4.455705 3.861219 2.411498 20 C 4.620603 4.715935 3.184163 2.596453 1.398656 21 C 5.726934 4.678436 2.506925 1.483474 2.455159 22 C 6.879213 5.545325 3.576390 2.582961 3.655180 23 C 8.876095 7.208453 5.654991 4.770616 5.906905 24 C 9.076192 7.634028 5.697127 4.821063 5.816154 25 C 10.439636 9.060372 7.015977 6.190125 7.090580 26 C 11.549873 10.031840 8.142272 7.333822 8.307701 27 C 12.816529 11.355733 9.378052 8.593677 9.503843 28 C 13.086122 11.800022 9.637585 8.875979 9.655246 29 C 12.122729 10.992058 8.711341 7.961908 8.634751 30 C 10.778939 9.620690 7.368781 6.586352 7.302849 31 C 14.460922 13.209717 11.011632 10.272425 11.010589 32 H 1.081240 3.138974 4.471065 5.330488 5.011763 33 H 3.155530 1.079764 2.867901 3.406309 4.212508 34 H 4.545948 3.785766 3.839034 2.805753 2.179528 35 H 6.139057 6.765141 6.222403 5.474939 3.899487 36 H 6.015257 5.294004 2.916864 2.195719 2.687377 37 H 9.699973 7.925377 6.568025 5.718726 6.870644 38 H 11.521539 9.866656 8.188863 7.384617 8.449240 39 H 13.681893 12.138971 10.259509 9.483179 10.437122 40 H 12.512418 11.531520 9.160102 8.450497 9.000638 41 H 10.077801 9.080608 6.732360 5.970400 6.563158 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542037 5.719385 6.143391 5.516845 4.321325 23 C 6.512389 7.710769 8.310952 7.843272 6.713805 24 C 6.611913 7.705106 8.076164 7.444839 6.350592 25 C 7.918781 8.923523 9.173243 8.481604 7.461714 26 C 9.048027 10.087874 10.429741 9.805864 8.779408 27 C 10.274809 11.252450 11.502923 10.835842 9.863516 28 C 10.512684 11.390271 11.470361 10.711895 9.817415 29 C 9.563394 10.378071 10.344829 9.517398 8.662218 30 C 8.235546 9.107348 9.143179 8.333488 7.411446 31 C 11.874546 12.704441 12.722680 11.945281 11.101855 32 H 5.081242 5.343057 5.606768 5.495139 5.187855 33 H 4.344331 5.495241 6.406939 6.274905 5.289097 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966820 4.889017 4.886689 3.923043 2.705330 37 H 7.373260 8.577143 9.254765 8.856243 7.742866 38 H 9.094039 10.200923 10.680309 10.143419 9.077566 39 H 11.157493 12.158783 12.469178 11.843715 10.861385 40 H 9.974446 10.692451 10.519220 9.629876 8.862713 41 H 7.566511 8.371314 8.294837 7.413907 6.528254 42 H 4.069331 5.030814 5.122388 4.188509 2.936212 43 H 4.478739 5.719360 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400888 0.000000 25 C 4.826116 3.621706 2.557840 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013641 4.416901 3.789420 2.429174 28 C 7.444938 6.358962 5.234858 4.283653 2.807575 29 C 6.491234 5.566515 4.981844 3.770189 2.428846 30 C 5.122771 4.178868 3.803519 2.488645 1.405704 31 C 8.826957 7.775736 6.642642 5.716692 4.240630 32 H 6.660445 7.865248 9.919532 10.075922 11.420021 33 H 4.680629 5.299903 6.649740 7.247985 8.695855 34 H 3.901140 4.643724 6.321587 6.648669 8.021568 35 H 6.056085 7.133769 9.250700 8.982383 10.017951 36 H 1.083879 2.089339 4.480786 3.885764 4.940460 37 H 4.865382 3.509844 1.080517 2.234558 2.943706 38 H 6.238698 4.872806 2.722864 2.752467 2.168749 39 H 8.187660 6.903825 5.070728 4.664786 3.412141 40 H 6.967701 6.204572 5.926644 4.637591 3.412105 41 H 4.488152 3.785041 4.076892 2.677504 2.150975 42 H 2.712821 3.905884 6.132446 5.934988 7.127304 43 H 2.765225 3.473872 5.222163 5.384254 6.697791 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431514 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560957 13.811470 14.033403 13.027224 11.697678 33 H 9.554626 10.907216 11.467415 10.768891 9.397694 34 H 9.037697 10.320412 10.698343 9.861114 8.512342 35 H 11.270601 12.297838 12.211712 11.069610 9.922740 36 H 6.274862 7.346707 7.334842 6.233890 4.933024 37 H 2.893757 4.230598 5.283442 5.316156 4.323858 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338683 9.488102 9.596273 8.567962 7.280274 43 H 7.717232 8.966764 9.322598 8.502566 7.175772 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888261 4.169710 0.000000 34 H 12.087712 5.279953 3.880085 0.000000 35 H 13.420572 6.260888 7.392810 4.274395 0.000000 36 H 8.653966 6.855795 5.464893 4.526471 5.862970 37 H 6.618841 10.758329 7.262221 7.075680 10.179816 38 H 4.588074 12.561618 9.286341 8.955175 11.550050 39 H 2.678282 14.695455 11.625206 11.135753 13.265550 40 H 2.681387 13.367438 11.395321 10.372416 11.185877 41 H 4.605842 10.951768 8.968504 7.956069 9.060864 42 H 10.920445 4.594640 3.848516 4.533209 6.157559 43 H 10.698626 5.142810 2.789340 4.530245 7.271511 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633237 2.222174 0.000000 39 H 8.349044 4.673286 2.454423 0.000000 40 H 6.552862 6.340794 4.963502 4.307965 0.000000 41 H 4.120331 4.806901 4.304907 4.963066 2.480752 42 H 2.699985 7.107932 8.515310 10.422630 8.900232 43 H 3.316404 6.056013 7.685279 9.791533 9.029217 41 42 43 41 H 0.000000 42 H 6.537726 0.000000 43 H 6.659519 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101344 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1879490853 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000055 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1955 13. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000142 -0.000000114 -0.000000110 2 9 -0.000000530 0.000000275 0.000000283 3 9 -0.000000140 0.000000193 0.000000171 4 8 -0.000000295 0.000000027 -0.000000167 5 1 0.000000012 0.000000127 -0.000000040 6 7 -0.000000511 0.000000360 -0.000000337 7 7 -0.000000435 0.000000275 -0.000000298 8 7 -0.000000389 0.000000280 -0.000000192 9 7 0.000000202 -0.000000176 0.000000053 10 7 0.000000891 -0.000000561 0.000000361 11 6 -0.000000556 0.000000470 -0.000000394 12 6 -0.000000316 0.000000247 -0.000000468 13 6 -0.000000232 0.000000121 -0.000000254 14 6 -0.000000117 0.000000243 -0.000000107 15 6 -0.000000245 0.000000139 0.000000142 16 6 -0.000000428 0.000000252 0.000000012 17 6 -0.000000542 0.000000120 0.000000126 18 6 -0.000000527 0.000000237 0.000000274 19 6 -0.000000364 0.000000209 0.000000318 20 6 -0.000000598 0.000000115 -0.000000021 21 6 -0.000000075 -0.000000016 -0.000000032 22 6 0.000000072 0.000000065 -0.000000036 23 6 0.000000301 -0.000000110 -0.000000037 24 6 0.000000288 -0.000000186 -0.000000015 25 6 0.000000425 -0.000000296 0.000000117 26 6 0.000000599 -0.000000347 -0.000000035 27 6 0.000000691 -0.000000461 0.000000159 28 6 0.000000677 -0.000000424 0.000000226 29 6 0.000000538 -0.000000296 0.000000182 30 6 0.000000427 -0.000000309 0.000000153 31 6 0.000000773 -0.000000524 0.000000265 32 1 -0.000000669 0.000000458 -0.000000320 33 1 -0.000000290 0.000000303 -0.000000395 34 1 -0.000000359 0.000000218 0.000000067 35 1 -0.000000626 0.000000221 0.000000407 36 1 -0.000000058 0.000000044 0.000000003 37 1 0.000000398 -0.000000168 -0.000000133 38 1 0.000000590 -0.000000283 -0.000000012 39 1 0.000000795 -0.000000445 0.000000078 40 1 0.000000526 -0.000000388 0.000000312 41 1 0.000000314 -0.000000236 0.000000201 42 1 -0.000000202 0.000000164 -0.000000205 43 1 -0.000000157 0.000000177 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000891 RMS 0.000000336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000031 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= 2.82D-11 DEPred=-6.91D-12 R=-4.08D+00 Trust test=-4.08D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00366 0.00420 0.00448 0.00865 Eigenvalues --- 0.01229 0.01470 0.01489 0.01623 0.01739 Eigenvalues --- 0.01762 0.01837 0.01960 0.02008 0.02017 Eigenvalues --- 0.02020 0.02059 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02172 0.02251 Eigenvalues --- 0.02309 0.02322 0.02413 0.02440 0.02453 Eigenvalues --- 0.02582 0.03856 0.04484 0.04618 0.04952 Eigenvalues --- 0.05516 0.06297 0.06381 0.07094 0.07699 Eigenvalues --- 0.07863 0.08018 0.09522 0.12709 0.13168 Eigenvalues --- 0.15344 0.15519 0.15775 0.15884 0.15995 Eigenvalues --- 0.15998 0.16007 0.16008 0.16026 0.16181 Eigenvalues --- 0.16293 0.17298 0.19150 0.19872 0.22044 Eigenvalues --- 0.22645 0.22814 0.23077 0.23231 0.23752 Eigenvalues --- 0.23965 0.24299 0.24473 0.24593 0.24918 Eigenvalues --- 0.25052 0.25149 0.25497 0.25781 0.26038 Eigenvalues --- 0.26411 0.28225 0.31236 0.32943 0.33725 Eigenvalues --- 0.34440 0.34749 0.35060 0.35173 0.35318 Eigenvalues --- 0.35380 0.35403 0.35483 0.35575 0.35690 Eigenvalues --- 0.35970 0.35988 0.36498 0.36790 0.39197 Eigenvalues --- 0.39286 0.39928 0.40464 0.41845 0.41938 Eigenvalues --- 0.42273 0.43083 0.44171 0.44402 0.45013 Eigenvalues --- 0.45143 0.45918 0.46114 0.46152 0.48498 Eigenvalues --- 0.49079 0.49873 0.50642 0.50950 0.51112 Eigenvalues --- 0.52342 0.53303 0.54250 0.54778 0.56196 Eigenvalues --- 0.58761 0.64769 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-9.37042900D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.90851522D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 -0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03707 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00001 -0.00001 3.13373 D5 -2.91542 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.78000 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91756 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23014 D49 2.25802 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08540 0.00000 0.00000 0.00005 0.00005 -3.08535 D80 0.05601 0.00000 0.00000 0.00005 0.00005 0.05606 D81 0.06651 0.00000 0.00000 0.00005 0.00005 0.06657 D82 -3.07526 0.00000 0.00000 0.00005 0.00005 -3.07521 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00001 0.00001 0.00745 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.186460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176953 5.324438 7.730520 2 9 0 -0.345255 7.440247 1.384820 3 9 0 2.915204 10.183506 4.809108 4 8 0 2.686214 5.923074 5.016024 5 1 0 1.735578 5.738100 4.988324 6 7 0 5.237214 6.058942 1.638487 7 7 0 4.965535 8.136530 2.516588 8 7 0 4.761334 7.181334 3.468196 9 7 0 1.864879 7.709847 8.758799 10 7 0 -0.067461 9.173211 15.990909 11 6 0 5.246102 7.410405 1.445889 12 6 0 4.925253 5.954679 2.919460 13 6 0 4.394421 7.546037 4.821061 14 6 0 2.881240 7.326785 5.120911 15 6 0 1.987800 8.114017 4.088869 16 6 0 1.181341 7.416930 3.179038 17 6 0 0.431726 8.130411 2.250214 18 6 0 0.407728 9.530770 2.237851 19 6 0 1.238080 10.190910 3.119456 20 6 0 2.023807 9.509811 4.007009 21 6 0 2.526958 7.837113 6.468036 22 6 0 2.183645 7.112162 7.598609 23 6 0 1.746371 5.482862 9.371887 24 6 0 1.628278 6.826752 9.749378 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077162 6.425037 12.171945 27 6 0 0.734188 6.899689 13.431087 28 6 0 0.574091 8.280097 13.638615 29 6 0 0.763084 9.173591 12.570391 30 6 0 1.105570 8.688935 11.315394 31 6 0 0.220105 8.773633 14.936600 32 1 0 5.471132 7.870676 0.493738 33 1 0 4.806398 5.042281 3.484522 34 1 0 1.164850 6.335415 3.135102 35 1 0 -0.299294 10.040433 1.586045 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593141 4.604662 9.982463 38 1 0 1.200861 5.356291 12.036544 39 1 0 0.590978 6.210124 14.255374 40 1 0 0.640063 10.238927 12.730611 41 1 0 1.252201 9.372723 10.488043 42 1 0 4.647679 8.595010 4.955575 43 1 0 4.965731 6.936643 5.525700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148852 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825986 4.967622 4.271597 0.000000 5 H 2.808125 4.495821 4.602746 0.968861 0.000000 6 N 6.856934 5.756415 5.697069 4.234834 4.856521 7 N 6.547452 5.474505 3.694539 4.042508 4.721712 8 N 5.319257 5.521300 3.770846 2.878388 3.680885 9 N 2.616281 7.702788 4.777262 4.227944 4.256876 10 N 9.385334 14.711158 11.616783 11.772604 11.666526 11 C 7.298459 5.591770 4.943118 4.638000 5.260154 12 C 5.576437 5.686852 5.049163 3.067552 3.808035 13 C 4.279908 5.855209 3.023983 2.364316 3.219637 14 C 3.363848 4.937765 2.873887 1.421071 1.963172 15 C 4.591204 3.634418 2.379413 2.479442 2.552963 16 C 5.107421 2.355898 3.649295 2.805489 2.529657 17 C 6.399457 1.352381 4.114705 4.195803 3.862697 18 C 7.140924 2.380112 3.650323 5.091681 4.869562 19 C 6.769486 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095293 1.375433 3.784386 3.907923 21 C 2.833708 5.852025 2.899714 2.407747 2.687320 22 C 1.792596 6.716707 4.213033 2.887257 2.983689 23 C 1.704285 8.485252 6.654410 4.477793 4.391001 24 C 2.575613 8.616092 6.109847 4.933609 4.885112 25 C 4.012640 9.845485 7.107092 6.396307 6.324685 26 C 4.706072 10.927762 8.468521 7.351749 7.246365 27 C 6.087647 12.106607 9.480443 8.693530 8.580928 28 C 6.797843 12.316900 9.330807 9.185080 9.090563 29 C 6.343450 11.373209 8.117208 8.445872 8.380698 30 C 5.031801 10.113378 6.916666 7.059071 7.009719 31 C 8.225192 13.628950 10.574374 10.612502 10.510914 32 H 8.349009 5.899971 5.523077 5.656854 6.221217 33 H 5.002209 6.057930 5.635898 2.759796 3.489344 34 H 4.812929 2.562139 4.546849 2.454067 2.029026 35 H 8.131849 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646607 37 H 2.435192 9.258368 7.722366 5.253430 5.123124 38 H 4.415384 10.963237 8.858714 7.198278 7.078779 39 H 6.772996 12.963058 10.508174 9.478290 9.349392 40 H 7.177405 11.727337 8.241938 9.073487 9.022229 41 H 4.984749 9.442193 5.972709 6.625667 6.609921 42 H 4.949894 6.246051 2.355046 3.315153 4.079625 43 H 3.903552 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982930 6.054689 0.000000 10 N 15.615065 14.420925 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585219 12 C 1.322529 2.219099 1.353759 6.822344 14.357887 13 C 3.612551 2.446517 1.448404 4.683076 12.137611 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559210 3.367414 2.991258 4.688999 12.124544 16 C 4.546156 3.908553 3.599371 5.629099 12.991846 17 C 5.268578 4.541632 4.596709 6.677760 13.789246 18 C 5.978024 4.774432 5.097792 6.925446 13.765909 19 C 5.937971 4.298587 4.646772 6.192797 12.977459 20 C 5.276777 3.572256 3.634030 5.083762 12.169657 21 C 5.816522 4.652983 3.797568 2.387915 9.959984 22 C 6.779130 5.883466 4.869248 1.343458 8.930067 23 C 8.504312 8.024967 6.843126 2.312873 7.792311 24 C 8.910695 8.072548 7.028158 1.347992 6.880270 25 C 10.333885 9.380047 8.391954 2.446206 5.404211 26 C 11.331098 10.548675 9.481579 3.731058 4.842222 27 C 12.651067 11.771166 10.749717 4.874945 3.516282 28 C 13.064505 11.958464 11.053402 5.079756 2.596638 29 C 12.215785 10.946005 10.139282 4.229035 3.519907 30 C 10.845730 9.624108 8.787262 2.841010 4.844685 31 C 14.469994 13.310961 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602003 14.043818 34 H 4.347464 4.251092 3.709614 5.831386 13.222838 35 H 6.819673 5.675313 6.109574 7.846252 14.432807 36 H 6.330603 4.816318 4.216476 2.561323 9.749125 37 H 9.220419 8.921121 7.688456 3.348636 7.728562 38 H 11.176110 10.608112 9.456444 4.089469 5.640437 39 H 13.446047 12.674654 11.605960 5.838178 3.496500 40 H 12.713822 11.289643 10.588960 4.865358 3.502268 41 H 10.255541 8.880378 8.148279 2.476049 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014386 43 H 3.994307 3.239519 2.082060 4.545993 11.826067 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302583 1.558108 0.000000 15 C 4.254050 3.828693 2.578863 1.575779 0.000000 16 C 4.418838 4.027709 3.610650 2.582374 1.401463 17 C 4.933920 5.037210 4.759590 3.858346 2.408793 18 C 5.341630 5.801815 5.148384 4.391793 2.816040 19 C 5.157158 5.619688 4.455705 3.861218 2.411498 20 C 4.620608 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678437 2.506925 1.483474 2.455159 22 C 6.879212 5.545324 3.576388 2.582961 3.655181 23 C 8.876090 7.208448 5.654987 4.770616 5.906907 24 C 9.076190 7.634024 5.697124 4.821063 5.816156 25 C 10.439634 9.060368 7.015975 6.190126 7.090582 26 C 11.549860 10.031825 8.142256 7.333820 8.307709 27 C 12.816519 11.355719 9.378039 8.593676 9.503851 28 C 13.086123 11.800019 9.637584 8.875979 9.655248 29 C 12.122740 10.992066 8.711353 7.961911 8.634747 30 C 10.778950 9.620698 7.368794 6.586355 7.302844 31 C 14.460923 13.209714 11.011632 10.272426 11.010591 32 H 1.081240 3.138974 4.471065 5.330487 5.011764 33 H 3.155530 1.079764 2.867901 3.406313 4.212516 34 H 4.545950 3.785775 3.839035 2.805753 2.179528 35 H 6.139064 6.765151 6.222403 5.474939 3.899487 36 H 6.015259 5.294006 2.916865 2.195718 2.687375 37 H 9.699969 7.925372 6.568023 5.718727 6.870646 38 H 11.521516 9.866630 8.188835 7.384612 8.449253 39 H 13.681876 12.138951 10.259488 9.483176 10.437133 40 H 12.512437 11.531535 9.160123 8.450501 9.000630 41 H 10.077822 9.080627 6.732386 5.970405 6.563146 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542038 5.719386 6.143392 5.516846 4.321326 23 C 6.512393 7.710774 8.310956 7.843275 6.713807 24 C 6.611916 7.705110 8.076168 7.444842 6.350594 25 C 7.918783 8.923527 9.173247 8.481608 7.461716 26 C 9.048043 10.087895 10.429762 9.805878 8.779415 27 C 10.274823 11.252469 11.502942 10.835856 9.863523 28 C 10.512686 11.390274 11.470365 10.711899 9.817418 29 C 9.563384 10.378057 10.344817 9.517391 8.662215 30 C 8.235534 9.107332 9.143164 8.333479 7.411443 31 C 11.874547 12.704444 12.722683 11.945285 11.101858 32 H 5.081243 5.343060 5.606773 5.495145 5.187859 33 H 4.344343 5.495255 6.406951 6.274914 5.289105 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407737 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889014 4.886687 3.923041 2.705328 37 H 7.373264 8.577147 9.254769 8.856246 7.742868 38 H 9.094065 10.200959 10.680342 10.143440 9.077577 39 H 11.157514 12.158812 12.469207 11.843735 10.861395 40 H 9.974427 10.692425 10.519195 9.629861 8.862707 41 H 7.566486 8.371281 8.294805 7.413886 6.528244 42 H 4.069331 5.030814 5.122387 4.188507 2.936212 43 H 4.478740 5.719362 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358963 5.234857 4.283653 2.807575 29 C 6.491237 5.566516 4.981843 3.770189 2.428846 30 C 5.122774 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775736 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919528 10.075920 11.420020 33 H 4.680630 5.299902 6.649733 7.247979 8.695849 34 H 3.901139 4.643724 6.321590 6.648670 8.021569 35 H 6.056084 7.133770 9.250704 8.982387 10.017956 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238693 4.872804 2.722865 2.752467 2.168749 39 H 8.187658 6.903823 5.070728 4.664785 3.412141 40 H 6.967706 6.204575 5.926642 4.637591 3.412105 41 H 4.488158 3.785044 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132444 5.934986 7.127304 43 H 2.765223 3.473868 5.222156 5.384247 6.697785 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560946 13.811461 14.033404 13.027235 11.697689 33 H 9.554608 10.907200 11.467410 10.768897 9.397700 34 H 9.037712 10.320425 10.698344 9.861102 8.512329 35 H 11.270625 12.297860 12.211716 11.069594 9.922722 36 H 6.274860 7.346706 7.334845 6.233896 4.933029 37 H 2.893757 4.230597 5.283439 5.316152 4.323854 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338667 9.488089 9.596274 8.567979 7.280292 43 H 7.717206 8.966742 9.322594 8.502579 7.175787 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888256 4.169710 0.000000 34 H 12.087712 5.279953 3.880099 0.000000 35 H 13.420576 6.260894 7.392823 4.274395 0.000000 36 H 8.653969 6.855797 5.464894 4.526468 5.862967 37 H 6.618838 10.758325 7.262215 7.075683 10.179820 38 H 4.588075 12.561597 9.286312 8.955202 11.550090 39 H 2.678282 14.695440 11.625183 11.135774 13.265585 40 H 2.681387 13.367457 11.395334 10.372395 11.185845 41 H 4.605842 10.951788 8.968521 7.956043 9.060825 42 H 10.920448 4.594641 3.848515 4.533209 6.157558 43 H 10.698622 5.142810 2.789338 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633231 2.222179 0.000000 39 H 8.349041 4.673286 2.454423 0.000000 40 H 6.552870 6.340789 4.963502 4.307965 0.000000 41 H 4.120341 4.806897 4.304907 4.963067 2.480752 42 H 2.699987 7.107931 8.515279 10.422608 8.900260 43 H 3.316404 6.056007 7.685235 9.791501 9.029242 41 42 43 41 H 0.000000 42 H 6.537761 0.000000 43 H 6.659553 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101341 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876957866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000045 0.000026 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2010. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2335 1657. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2572 1778. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000140 -0.000000028 -0.000000114 2 9 -0.000000577 0.000000236 0.000000227 3 9 -0.000000345 0.000000104 0.000000033 4 8 -0.000000113 0.000000149 -0.000000145 5 1 -0.000000188 0.000000098 -0.000000070 6 7 -0.000000486 0.000000389 -0.000000409 7 7 -0.000000475 0.000000362 -0.000000256 8 7 -0.000000316 0.000000254 -0.000000323 9 7 0.000000174 -0.000000113 0.000000052 10 7 0.000000900 -0.000000583 0.000000307 11 6 -0.000000568 0.000000362 -0.000000307 12 6 -0.000000395 0.000000302 -0.000000370 13 6 -0.000000224 0.000000189 -0.000000219 14 6 -0.000000190 0.000000077 -0.000000085 15 6 -0.000000303 0.000000177 0.000000048 16 6 -0.000000363 0.000000171 0.000000110 17 6 -0.000000499 0.000000217 0.000000217 18 6 -0.000000539 0.000000219 0.000000286 19 6 -0.000000454 0.000000225 0.000000263 20 6 -0.000000249 0.000000187 0.000000169 21 6 -0.000000047 0.000000053 -0.000000037 22 6 0.000000075 -0.000000076 -0.000000011 23 6 0.000000311 -0.000000126 -0.000000101 24 6 0.000000325 -0.000000192 0.000000029 25 6 0.000000439 -0.000000254 0.000000059 26 6 0.000000570 -0.000000313 0.000000020 27 6 0.000000685 -0.000000428 0.000000091 28 6 0.000000684 -0.000000439 0.000000174 29 6 0.000000553 -0.000000352 0.000000226 30 6 0.000000436 -0.000000316 0.000000162 31 6 0.000000772 -0.000000486 0.000000329 32 1 -0.000000666 0.000000454 -0.000000324 33 1 -0.000000286 0.000000259 -0.000000419 34 1 -0.000000359 0.000000173 0.000000024 35 1 -0.000000622 0.000000252 0.000000380 36 1 -0.000000067 0.000000031 0.000000049 37 1 0.000000397 -0.000000186 -0.000000123 38 1 0.000000574 -0.000000320 -0.000000028 39 1 0.000000784 -0.000000464 0.000000094 40 1 0.000000531 -0.000000364 0.000000317 41 1 0.000000326 -0.000000225 0.000000199 42 1 -0.000000231 0.000000184 -0.000000196 43 1 -0.000000112 0.000000141 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000900 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000014 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 DE= -3.00D-11 DEPred=-5.19D-12 R= 5.79D+00 Trust test= 5.79D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00373 0.00414 0.00443 0.00873 Eigenvalues --- 0.01227 0.01471 0.01491 0.01623 0.01739 Eigenvalues --- 0.01763 0.01839 0.01960 0.02012 0.02018 Eigenvalues --- 0.02026 0.02064 0.02084 0.02089 0.02127 Eigenvalues --- 0.02136 0.02140 0.02161 0.02173 0.02252 Eigenvalues --- 0.02299 0.02324 0.02414 0.02442 0.02454 Eigenvalues --- 0.02582 0.03850 0.04491 0.04619 0.04954 Eigenvalues --- 0.05515 0.06319 0.06399 0.07106 0.07701 Eigenvalues --- 0.07855 0.08019 0.09534 0.12706 0.13145 Eigenvalues --- 0.15342 0.15524 0.15792 0.15884 0.15995 Eigenvalues --- 0.15999 0.16007 0.16008 0.16029 0.16179 Eigenvalues --- 0.16294 0.17270 0.19136 0.19890 0.22048 Eigenvalues --- 0.22710 0.22820 0.23097 0.23232 0.23759 Eigenvalues --- 0.23959 0.24299 0.24480 0.24590 0.24914 Eigenvalues --- 0.25051 0.25162 0.25492 0.25781 0.26015 Eigenvalues --- 0.26437 0.28228 0.31282 0.32966 0.33710 Eigenvalues --- 0.34443 0.34755 0.35061 0.35163 0.35320 Eigenvalues --- 0.35377 0.35403 0.35479 0.35576 0.35686 Eigenvalues --- 0.35968 0.35988 0.36572 0.36807 0.39221 Eigenvalues --- 0.39296 0.39920 0.40421 0.41830 0.41942 Eigenvalues --- 0.42258 0.43137 0.44169 0.44401 0.45017 Eigenvalues --- 0.45136 0.45917 0.46119 0.46154 0.48494 Eigenvalues --- 0.49078 0.49853 0.50657 0.50960 0.51111 Eigenvalues --- 0.52345 0.53248 0.54255 0.54777 0.56248 Eigenvalues --- 0.58781 0.64807 1.25587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.24195484D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.84171254D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 -0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 -0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 -0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 -0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 -0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 -0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91756 D48 1.23014 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 -0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08535 -0.00000 0.00000 -0.00005 -0.00005 -3.08540 D80 0.05606 -0.00000 0.00000 -0.00005 -0.00005 0.05601 D81 0.06657 -0.00000 0.00000 -0.00005 -0.00005 0.06652 D82 -3.07521 -0.00000 0.00000 -0.00005 -0.00005 -3.07526 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.052728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176965 5.324438 7.730523 2 9 0 -0.345256 7.440220 1.384825 3 9 0 2.915188 10.183506 4.809106 4 8 0 2.686226 5.923072 5.016028 5 1 0 1.735591 5.738093 4.988326 6 7 0 5.237216 6.058959 1.638482 7 7 0 4.965531 8.136545 2.516587 8 7 0 4.761336 7.181347 3.468194 9 7 0 1.864881 7.709846 8.758800 10 7 0 -0.067461 9.173216 15.990907 11 6 0 5.246099 7.410422 1.445886 12 6 0 4.925257 5.954693 2.919456 13 6 0 4.394423 7.546046 4.821059 14 6 0 2.881244 7.326785 5.120913 15 6 0 1.987798 8.114010 4.088870 16 6 0 1.181342 7.416916 3.179041 17 6 0 0.431721 8.130391 2.250218 18 6 0 0.407714 9.530750 2.237853 19 6 0 1.238062 10.190896 3.119456 20 6 0 2.023796 9.509804 4.007009 21 6 0 2.526960 7.837113 6.468037 22 6 0 2.183651 7.112161 7.598611 23 6 0 1.746380 5.482862 9.371890 24 6 0 1.628282 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077109 6.425034 12.171933 27 6 0 0.734134 6.899687 13.431074 28 6 0 0.574090 8.280099 13.638614 29 6 0 0.763136 9.173596 12.570402 30 6 0 1.105622 8.688939 11.315405 31 6 0 0.220105 8.773636 14.936598 32 1 0 5.471126 7.870696 0.493735 33 1 0 4.806406 5.042294 3.484516 34 1 0 1.164859 6.335401 3.135106 35 1 0 -0.299312 10.040407 1.586046 36 1 0 2.527815 8.913272 6.597167 37 1 0 1.593157 4.604661 9.982466 38 1 0 1.200762 5.356283 12.036523 39 1 0 0.590882 6.210119 14.255352 40 1 0 0.640156 10.238935 12.730631 41 1 0 1.252294 9.372730 10.488064 42 1 0 4.647675 8.595021 4.955573 43 1 0 4.965739 6.936655 5.525697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148847 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495818 4.602746 0.968861 0.000000 6 N 6.856939 5.756406 5.697065 4.234835 4.856519 7 N 6.547455 5.474506 3.694537 4.042511 4.721713 8 N 5.319260 5.521297 3.770844 2.878389 3.680885 9 N 2.616280 7.702786 4.777261 4.227944 4.256877 10 N 9.385334 14.711155 11.616780 11.772604 11.666528 11 C 7.298463 5.591767 4.943115 4.638002 5.260154 12 C 5.576441 5.686843 5.049160 3.067552 3.808032 13 C 4.279911 5.855209 3.023984 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552961 16 C 5.107418 2.355898 3.649295 2.805489 2.529654 17 C 6.399453 1.352381 4.114705 4.195802 3.862694 18 C 7.140920 2.380112 3.650323 5.091681 4.869559 19 C 6.769483 3.616913 2.380698 4.889631 4.854654 20 C 5.604044 4.095294 1.375433 3.784386 3.907921 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983690 23 C 1.704285 8.485246 6.654410 4.477793 4.391001 24 C 2.575613 8.616087 6.109847 4.933609 4.885112 25 C 4.012640 9.845481 7.107091 6.396307 6.324686 26 C 4.706073 10.927736 8.468522 7.351748 7.246358 27 C 6.087648 12.106584 9.480444 8.693529 8.580922 28 C 6.797844 12.316896 9.330805 9.185079 9.090565 29 C 6.343451 11.373226 8.117202 8.445872 8.380706 30 C 5.031802 10.113396 6.916661 7.059071 7.009728 31 C 8.225193 13.628947 10.574371 10.612502 10.510916 32 H 8.349013 5.899970 5.523073 5.656857 6.221218 33 H 5.002213 6.057918 5.635895 2.759794 3.489338 34 H 4.812926 2.562139 4.546850 2.454066 2.029023 35 H 8.131845 2.608366 4.554294 6.134383 5.850320 36 H 3.779858 6.131307 2.227267 3.386206 3.646608 37 H 2.435192 9.258362 7.722366 5.253429 5.123123 38 H 4.415385 10.963194 8.858719 7.198278 7.078764 39 H 6.772997 12.963023 10.508176 9.478289 9.349382 40 H 7.177406 11.727368 8.241929 9.073487 9.022242 41 H 4.984749 9.442231 5.972700 6.625668 6.609938 42 H 4.949896 6.246052 2.355047 3.315154 4.079625 43 H 3.903557 6.753301 3.906444 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049658 6.982931 6.054690 0.000000 10 N 15.615066 14.420923 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585217 12 C 1.322529 2.219099 1.353759 6.822346 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559205 3.367414 2.991256 4.688998 12.124542 16 C 4.546149 3.908554 3.599369 5.629098 12.991845 17 C 5.268570 4.541632 4.596707 6.677758 13.789243 18 C 5.978015 4.774432 5.097789 6.925444 13.765905 19 C 5.937964 4.298586 4.646769 6.192795 12.977455 20 C 5.276771 3.572255 3.634027 5.083761 12.169654 21 C 5.816521 4.652982 3.797568 2.387915 9.959982 22 C 6.779131 5.883467 4.869250 1.343458 8.930067 23 C 8.504317 8.024970 6.843130 2.312873 7.792312 24 C 8.910699 8.072550 7.028161 1.347992 6.880270 25 C 10.333888 9.380048 8.391957 2.446205 5.404212 26 C 11.331111 10.548687 9.481593 3.731059 4.842222 27 C 12.651078 11.771175 10.749729 4.874946 3.516282 28 C 13.064507 11.958463 11.053403 5.079755 2.596638 29 C 12.215777 10.945994 10.139273 4.229033 3.519907 30 C 10.845722 9.624097 8.787252 2.841008 4.844685 31 C 14.469995 13.310959 12.437141 6.480905 1.163583 32 H 2.155817 2.101959 3.134710 9.018989 16.508630 33 H 2.151057 3.246012 2.139590 6.602005 14.043822 34 H 4.347458 4.251093 3.709612 5.831386 13.222838 35 H 6.819664 5.675313 6.109571 7.846250 14.432803 36 H 6.330601 4.816316 4.216474 2.561322 9.749122 37 H 9.220424 8.921124 7.688459 3.348636 7.728565 38 H 11.176133 10.608134 9.456469 4.089472 5.640437 39 H 13.446065 12.674670 11.605979 5.838179 3.496500 40 H 12.713808 11.289624 10.588943 4.865356 3.502268 41 H 10.255524 8.880357 8.148258 2.476046 5.662406 42 H 4.216902 2.501976 2.055162 4.794998 12.014384 43 H 3.994307 3.239518 2.082060 4.545997 11.826070 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254048 3.828687 2.578862 1.575780 0.000000 16 C 4.418836 4.027701 3.610649 2.582374 1.401463 17 C 4.933917 5.037202 4.759590 3.858346 2.408793 18 C 5.341626 5.801807 5.148384 4.391793 2.816040 19 C 5.157153 5.619682 4.455705 3.861219 2.411498 20 C 4.620604 4.715937 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879213 5.545325 3.576390 2.582961 3.655180 23 C 8.876094 7.208453 5.654991 4.770616 5.906905 24 C 9.076192 7.634028 5.697127 4.821063 5.816154 25 C 10.439636 9.060371 7.015977 6.190125 7.090580 26 C 11.549872 10.031839 8.142271 7.333822 8.307701 27 C 12.816529 11.355732 9.378052 8.593677 9.503843 28 C 13.086123 11.800022 9.637585 8.875979 9.655246 29 C 12.122730 10.992059 8.711342 7.961908 8.634750 30 C 10.778940 9.620690 7.368782 6.586352 7.302848 31 C 14.460922 13.209717 11.011632 10.272425 11.010589 32 H 1.081240 3.138974 4.471065 5.330488 5.011763 33 H 3.155530 1.079764 2.867901 3.406310 4.212509 34 H 4.545949 3.785768 3.839035 2.805753 2.179528 35 H 6.139059 6.765143 6.222403 5.474939 3.899487 36 H 6.015257 5.294004 2.916864 2.195719 2.687377 37 H 9.699973 7.925377 6.568025 5.718726 6.870644 38 H 11.521537 9.866654 8.188861 7.384616 8.449241 39 H 13.681892 12.138970 10.259508 9.483179 10.437123 40 H 12.512420 11.531521 9.160103 8.450497 9.000638 41 H 10.077803 9.080610 6.732362 5.970400 6.563157 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542036 5.719384 6.143391 5.516845 4.321325 23 C 6.512389 7.710769 8.310951 7.843272 6.713805 24 C 6.611913 7.705106 8.076164 7.444839 6.350592 25 C 7.918780 8.923522 9.173243 8.481604 7.461714 26 C 9.048027 10.087874 10.429742 9.805864 8.779408 27 C 10.274809 11.252451 11.502924 10.835843 9.863516 28 C 10.512683 11.390270 11.470360 10.711895 9.817415 29 C 9.563393 10.378069 10.344828 9.517397 8.662217 30 C 8.235545 9.107346 9.143177 8.333487 7.411446 31 C 11.874545 12.704440 12.722679 11.945280 11.101855 32 H 5.081242 5.343058 5.606770 5.495140 5.187856 33 H 4.344333 5.495244 6.406941 6.274907 5.289098 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966820 4.889016 4.886689 3.923042 2.705329 37 H 7.373260 8.577142 9.254764 8.856242 7.742866 38 H 9.094040 10.200925 10.680310 10.143419 9.077567 39 H 11.157494 12.158784 12.469179 11.843716 10.861386 40 H 9.974445 10.692449 10.519218 9.629875 8.862713 41 H 7.566509 8.371312 8.294834 7.413905 6.528253 42 H 4.069331 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826116 3.621706 2.557839 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013641 4.416901 3.789419 2.429174 28 C 7.444938 6.358962 5.234858 4.283653 2.807575 29 C 6.491234 5.566515 4.981844 3.770189 2.428846 30 C 5.122771 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660445 7.865248 9.919532 10.075922 11.420021 33 H 4.680629 5.299903 6.649739 7.247984 8.695854 34 H 3.901139 4.643723 6.321587 6.648668 8.021567 35 H 6.056084 7.133769 9.250699 8.982383 10.017951 36 H 1.083879 2.089339 4.480786 3.885765 4.940460 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238697 4.872806 2.722864 2.752467 2.168749 39 H 8.187660 6.903824 5.070728 4.664786 3.412141 40 H 6.967701 6.204573 5.926644 4.637591 3.412105 41 H 4.488152 3.785041 4.076891 2.677504 2.150975 42 H 2.712822 3.905885 6.132446 5.934988 7.127305 43 H 2.765225 3.473872 5.222162 5.384253 6.697791 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431514 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560956 13.811470 14.033403 13.027225 11.697679 33 H 9.554624 10.907215 11.467414 10.768891 9.397694 34 H 9.037697 10.320412 10.698342 9.861113 8.512341 35 H 11.270601 12.297838 12.211712 11.069608 9.922738 36 H 6.274862 7.346707 7.334843 6.233891 4.933024 37 H 2.893757 4.230598 5.283442 5.316156 4.323857 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338683 9.488102 9.596273 8.567964 7.280276 43 H 7.717230 8.966762 9.322598 8.502566 7.175773 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888261 4.169710 0.000000 34 H 12.087711 5.279953 3.880088 0.000000 35 H 13.420572 6.260890 7.392813 4.274395 0.000000 36 H 8.653966 6.855795 5.464893 4.526470 5.862969 37 H 6.618841 10.758329 7.262221 7.075679 10.179815 38 H 4.588075 12.561617 9.286338 8.955176 11.550052 39 H 2.678282 14.695455 11.625204 11.135753 13.265551 40 H 2.681387 13.367440 11.395322 10.372415 11.185874 41 H 4.605842 10.951770 8.968505 7.956067 9.060860 42 H 10.920446 4.594640 3.848516 4.533210 6.157558 43 H 10.698626 5.142810 2.789340 4.530245 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633237 2.222174 0.000000 39 H 8.349044 4.673286 2.454423 0.000000 40 H 6.552863 6.340794 4.963502 4.307965 0.000000 41 H 4.120332 4.806901 4.304907 4.963067 2.480752 42 H 2.699985 7.107932 8.515308 10.422629 8.900235 43 H 3.316404 6.056013 7.685276 9.791531 9.029218 41 42 43 41 H 0.000000 42 H 6.537729 0.000000 43 H 6.659521 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1879027040 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000042 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2926 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 485. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2459 2026. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000142 -0.000000090 -0.000000116 2 9 -0.000000541 0.000000271 0.000000273 3 9 -0.000000224 0.000000141 0.000000104 4 8 -0.000000263 0.000000048 -0.000000160 5 1 -0.000000024 0.000000122 -0.000000046 6 7 -0.000000515 0.000000343 -0.000000327 7 7 -0.000000439 0.000000306 -0.000000306 8 7 -0.000000380 0.000000243 -0.000000203 9 7 0.000000200 -0.000000171 0.000000029 10 7 0.000000886 -0.000000561 0.000000363 11 6 -0.000000557 0.000000468 -0.000000376 12 6 -0.000000323 0.000000261 -0.000000466 13 6 -0.000000225 0.000000141 -0.000000229 14 6 -0.000000139 0.000000206 -0.000000077 15 6 -0.000000264 0.000000203 0.000000116 16 6 -0.000000408 0.000000233 0.000000045 17 6 -0.000000543 0.000000101 0.000000128 18 6 -0.000000535 0.000000230 0.000000272 19 6 -0.000000346 0.000000239 0.000000342 20 6 -0.000000495 0.000000130 0.000000044 21 6 -0.000000075 -0.000000002 -0.000000011 22 6 0.000000086 0.000000056 -0.000000059 23 6 0.000000305 -0.000000132 -0.000000064 24 6 0.000000293 -0.000000161 -0.000000008 25 6 0.000000431 -0.000000280 0.000000107 26 6 0.000000588 -0.000000340 0.000000008 27 6 0.000000688 -0.000000401 0.000000164 28 6 0.000000674 -0.000000416 0.000000227 29 6 0.000000524 -0.000000342 0.000000230 30 6 0.000000417 -0.000000288 0.000000179 31 6 0.000000804 -0.000000553 0.000000184 32 1 -0.000000667 0.000000458 -0.000000327 33 1 -0.000000289 0.000000303 -0.000000404 34 1 -0.000000358 0.000000206 0.000000054 35 1 -0.000000635 0.000000237 0.000000389 36 1 -0.000000058 0.000000020 0.000000006 37 1 0.000000395 -0.000000186 -0.000000119 38 1 0.000000593 -0.000000299 -0.000000017 39 1 0.000000800 -0.000000445 0.000000070 40 1 0.000000526 -0.000000400 0.000000305 41 1 0.000000312 -0.000000236 0.000000196 42 1 -0.000000209 0.000000163 -0.000000206 43 1 -0.000000152 0.000000174 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000886 RMS 0.000000334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000026 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 DE= 3.27D-11 DEPred=-4.05D-12 R=-8.08D+00 Trust test=-8.08D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00358 0.00421 0.00447 0.00863 Eigenvalues --- 0.01227 0.01470 0.01491 0.01623 0.01739 Eigenvalues --- 0.01762 0.01837 0.01960 0.02007 0.02017 Eigenvalues --- 0.02019 0.02058 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02172 0.02251 Eigenvalues --- 0.02312 0.02322 0.02414 0.02441 0.02452 Eigenvalues --- 0.02589 0.03854 0.04488 0.04618 0.04953 Eigenvalues --- 0.05513 0.06294 0.06366 0.07090 0.07693 Eigenvalues --- 0.07847 0.08018 0.09520 0.12708 0.13162 Eigenvalues --- 0.15325 0.15515 0.15773 0.15881 0.15995 Eigenvalues --- 0.15998 0.16007 0.16008 0.16026 0.16183 Eigenvalues --- 0.16292 0.17293 0.19127 0.19831 0.22044 Eigenvalues --- 0.22648 0.22811 0.23075 0.23248 0.23754 Eigenvalues --- 0.23961 0.24300 0.24462 0.24592 0.24917 Eigenvalues --- 0.25052 0.25155 0.25499 0.25782 0.26041 Eigenvalues --- 0.26407 0.28239 0.31237 0.32929 0.33713 Eigenvalues --- 0.34444 0.34748 0.35063 0.35166 0.35318 Eigenvalues --- 0.35379 0.35403 0.35480 0.35575 0.35683 Eigenvalues --- 0.35967 0.35991 0.36505 0.36784 0.39188 Eigenvalues --- 0.39294 0.39919 0.40457 0.41854 0.41942 Eigenvalues --- 0.42263 0.43159 0.44171 0.44367 0.45002 Eigenvalues --- 0.45132 0.45923 0.46119 0.46155 0.48443 Eigenvalues --- 0.49098 0.49834 0.50663 0.50976 0.51108 Eigenvalues --- 0.52344 0.53220 0.54283 0.54776 0.56333 Eigenvalues --- 0.58758 0.64760 1.25593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-9.26150030D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.54302603D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 -0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 -0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 -0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00001 -0.00001 3.13372 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91756 0.00000 0.00000 0.00001 0.00001 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25802 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00001 0.00001 0.00490 D79 -3.08540 0.00000 0.00000 0.00006 0.00006 -3.08533 D80 0.05601 0.00000 0.00000 0.00006 0.00006 0.05607 D81 0.06652 0.00000 0.00000 0.00007 0.00007 0.06658 D82 -3.07526 0.00000 0.00000 0.00006 0.00006 -3.07520 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00001 0.00001 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00001 -0.00001 3.13561 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.217403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176948 5.324438 7.730519 2 9 0 -0.345253 7.440255 1.384815 3 9 0 2.915207 10.183506 4.809109 4 8 0 2.686208 5.923074 5.016024 5 1 0 1.735572 5.738102 4.988322 6 7 0 5.237212 6.058937 1.638490 7 7 0 4.965538 8.136525 2.516591 8 7 0 4.761333 7.181330 3.468198 9 7 0 1.864877 7.709847 8.758799 10 7 0 -0.067459 9.173209 15.990911 11 6 0 5.246104 7.410400 1.445892 12 6 0 4.925249 5.954674 2.919462 13 6 0 4.394420 7.546033 4.821062 14 6 0 2.881237 7.326785 5.120911 15 6 0 1.987800 8.114019 4.088867 16 6 0 1.181341 7.416934 3.179035 17 6 0 0.431729 8.130417 2.250211 18 6 0 0.407734 9.530776 2.237848 19 6 0 1.238086 10.190914 3.119454 20 6 0 2.023811 9.509813 4.007008 21 6 0 2.526955 7.837113 6.468036 22 6 0 2.183642 7.112162 7.598609 23 6 0 1.746368 5.482863 9.371887 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077181 6.425038 12.171949 27 6 0 0.734207 6.899689 13.431091 28 6 0 0.574092 8.280096 13.638616 29 6 0 0.763066 9.173589 12.570388 30 6 0 1.105553 8.688934 11.315390 31 6 0 0.220107 8.773631 14.936601 32 1 0 5.471137 7.870671 0.493741 33 1 0 4.806391 5.042277 3.484523 34 1 0 1.164848 6.335419 3.135099 35 1 0 -0.299285 10.040441 1.586040 36 1 0 2.527815 8.913273 6.597166 37 1 0 1.593136 4.604663 9.982462 38 1 0 1.200896 5.356293 12.036551 39 1 0 0.591013 6.210125 14.255382 40 1 0 0.640031 10.238923 12.730605 41 1 0 1.252169 9.372721 10.488037 42 1 0 4.647679 8.595006 4.955576 43 1 0 4.965727 6.936638 5.525702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148855 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825986 4.967622 4.271596 0.000000 5 H 2.808126 4.495822 4.602746 0.968861 0.000000 6 N 6.856932 5.756414 5.697070 4.234833 4.856521 7 N 6.547451 5.474505 3.694540 4.042508 4.721712 8 N 5.319255 5.521299 3.770847 2.878388 3.680885 9 N 2.616281 7.702791 4.777262 4.227944 4.256876 10 N 9.385333 14.711163 11.616785 11.772604 11.666526 11 C 7.298458 5.591770 4.943119 4.638000 5.260155 12 C 5.576434 5.686851 5.049163 3.067551 3.808034 13 C 4.279907 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107423 2.355898 3.649295 2.805489 2.529657 17 C 6.399459 1.352381 4.114705 4.195803 3.862697 18 C 7.140926 2.380112 3.650323 5.091681 4.869562 19 C 6.769487 3.616913 2.380698 4.889631 4.854657 20 C 5.604047 4.095294 1.375433 3.784386 3.907923 21 C 2.833708 5.852026 2.899713 2.407747 2.687320 22 C 1.792596 6.716709 4.213033 2.887256 2.983690 23 C 1.704285 8.485256 6.654410 4.477793 4.391003 24 C 2.575613 8.616096 6.109847 4.933609 4.885112 25 C 4.012640 9.845490 7.107092 6.396307 6.324686 26 C 4.706072 10.927774 8.468520 7.351749 7.246368 27 C 6.087647 12.106619 9.480443 8.693529 8.580931 28 C 6.797843 12.316905 9.330808 9.185079 9.090564 29 C 6.343450 11.373208 8.117210 8.445871 8.380696 30 C 5.031801 10.113375 6.916668 7.059070 7.009716 31 C 8.225192 13.628955 10.574375 10.612501 10.510914 32 H 8.349008 5.899971 5.523078 5.656854 6.221218 33 H 5.002206 6.057929 5.635898 2.759795 3.489343 34 H 4.812931 2.562139 4.546849 2.454067 2.029026 35 H 8.131852 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258372 7.722366 5.253430 5.123125 38 H 4.415383 10.963255 8.858712 7.198278 7.078785 39 H 6.772996 12.963074 10.508173 9.478290 9.349397 40 H 7.177405 11.727330 8.241941 9.073487 9.022225 41 H 4.984749 9.442183 5.972712 6.625667 6.609917 42 H 4.949892 6.246051 2.355046 3.315154 4.079625 43 H 3.903549 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049655 6.982930 6.054688 0.000000 10 N 15.615064 14.420925 13.568461 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822343 14.357885 13 C 3.612551 2.446517 1.448404 4.683075 12.137610 14 C 4.391505 3.432561 2.507464 3.796571 11.413193 15 C 4.559209 3.367414 2.991258 4.689000 12.124546 16 C 4.546155 3.908553 3.599371 5.629101 12.991850 17 C 5.268577 4.541632 4.596709 6.677762 13.789251 18 C 5.978023 4.774432 5.097792 6.925449 13.765914 19 C 5.937971 4.298587 4.646771 6.192800 12.977464 20 C 5.276777 3.572257 3.634030 5.083763 12.169660 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779129 5.883466 4.869247 1.343458 8.930067 23 C 8.504310 8.024965 6.843124 2.312873 7.792310 24 C 8.910693 8.072547 7.028156 1.347992 6.880270 25 C 10.333883 9.380046 8.391952 2.446206 5.404211 26 C 11.331092 10.548670 9.481573 3.731058 4.842222 27 C 12.651062 11.771162 10.749712 4.874945 3.516282 28 C 13.064504 11.958463 11.053401 5.079756 2.596638 29 C 12.215786 10.946009 10.139285 4.229035 3.519907 30 C 10.845732 9.624111 8.787265 2.841011 4.844685 31 C 14.469992 13.310961 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602001 14.043815 34 H 4.347463 4.251092 3.709613 5.831388 13.222841 35 H 6.819672 5.675313 6.109573 7.846256 14.432814 36 H 6.330603 4.816319 4.216476 2.561323 9.749125 37 H 9.220416 8.921120 7.688454 3.348636 7.728560 38 H 11.176101 10.608104 9.456434 4.089468 5.640437 39 H 13.446040 12.674648 11.605953 5.838178 3.496500 40 H 12.713826 11.289649 10.588965 4.865359 3.502268 41 H 10.255546 8.880385 8.148286 2.476050 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014385 43 H 3.994307 3.239519 2.082060 4.545991 11.826064 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418838 4.027708 3.610650 2.582374 1.401463 17 C 4.933920 5.037209 4.759590 3.858346 2.408793 18 C 5.341630 5.801813 5.148384 4.391793 2.816040 19 C 5.157158 5.619688 4.455704 3.861218 2.411498 20 C 4.620609 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545322 3.576387 2.582961 3.655182 23 C 8.876089 7.208445 5.654985 4.770616 5.906908 24 C 9.076188 7.634022 5.697122 4.821063 5.816157 25 C 10.439633 9.060366 7.015973 6.190125 7.090584 26 C 11.549855 10.031819 8.142250 7.333819 8.307713 27 C 12.816515 11.355714 9.378034 8.593675 9.503854 28 C 13.086122 11.800017 9.637583 8.875979 9.655250 29 C 12.122742 10.992067 8.711355 7.961912 8.634747 30 C 10.778953 9.620700 7.368797 6.586355 7.302843 31 C 14.460923 13.209713 11.011630 10.272426 11.010593 32 H 1.081240 3.138974 4.471065 5.330488 5.011765 33 H 3.155530 1.079764 2.867901 3.406312 4.212515 34 H 4.545950 3.785774 3.839035 2.805753 2.179528 35 H 6.139063 6.765150 6.222403 5.474939 3.899488 36 H 6.015260 5.294006 2.916865 2.195718 2.687375 37 H 9.699967 7.925369 6.568021 5.718726 6.870648 38 H 11.521508 9.866620 8.188824 7.384610 8.449257 39 H 13.681870 12.138943 10.259480 9.483175 10.437138 40 H 12.512442 11.531540 9.160128 8.450503 9.000629 41 H 10.077828 9.080632 6.732394 5.970407 6.563144 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542039 5.719388 6.143394 5.516848 4.321327 23 C 6.512396 7.710777 8.310960 7.843278 6.713808 24 C 6.611918 7.705113 8.076171 7.444845 6.350595 25 C 7.918786 8.923531 9.173252 8.481611 7.461718 26 C 9.048050 10.087904 10.429771 9.805885 8.779419 27 C 10.274830 11.252479 11.502952 10.835863 9.863527 28 C 10.512689 11.390278 11.470370 10.711903 9.817421 29 C 9.563383 10.378056 10.344816 9.517392 8.662216 30 C 8.235533 9.107330 9.143163 8.333479 7.411443 31 C 11.874550 12.704448 12.722688 11.945289 11.101861 32 H 5.081243 5.343060 5.606773 5.495145 5.187860 33 H 4.344342 5.495253 6.406950 6.274913 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373266 8.577151 9.254772 8.856248 7.742869 38 H 9.094076 10.200973 10.680356 10.143449 9.077581 39 H 11.157523 12.158825 12.469220 11.843744 10.861400 40 H 9.974423 10.692420 10.519191 9.629859 8.862708 41 H 7.566480 8.371273 8.294798 7.413882 6.528243 42 H 4.069331 5.030813 5.122386 4.188507 2.936211 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052307 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122776 4.178870 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642640 5.716692 4.240630 32 H 6.660446 7.865247 9.919527 10.075919 11.420019 33 H 4.680629 5.299900 6.649730 7.247976 8.695846 34 H 3.901139 4.643725 6.321593 6.648673 8.021572 35 H 6.056085 7.133773 9.250709 8.982392 10.017961 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238691 4.872802 2.722866 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926642 4.637591 3.412105 41 H 4.488160 3.785045 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132442 5.934984 7.127302 43 H 2.765223 3.473867 5.222152 5.384244 6.697782 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560941 13.811457 14.033404 13.027238 11.697691 33 H 9.554601 10.907194 11.467407 10.768897 9.397701 34 H 9.037719 10.320431 10.698346 9.861100 8.512327 35 H 11.270637 12.297872 12.211723 11.069594 9.922721 36 H 6.274859 7.346705 7.334845 6.233897 4.933031 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338660 9.488083 9.596273 8.567983 7.280297 43 H 7.717196 8.966733 9.322591 8.502582 7.175791 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888254 4.169710 0.000000 34 H 12.087715 5.279953 3.880097 0.000000 35 H 13.420583 6.260894 7.392821 4.274395 0.000000 36 H 8.653969 6.855798 5.464894 4.526468 5.862967 37 H 6.618836 10.758324 7.262212 7.075685 10.179825 38 H 4.588075 12.561590 9.286301 8.955213 11.550107 39 H 2.678282 14.695434 11.625174 11.135783 13.265601 40 H 2.681387 13.367462 11.395337 10.372391 11.185840 41 H 4.605842 10.951795 8.968525 7.956037 9.060817 42 H 10.920447 4.594641 3.848516 4.533209 6.157557 43 H 10.698620 5.142810 2.789338 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633229 2.222180 0.000000 39 H 8.349040 4.673286 2.454423 0.000000 40 H 6.552873 6.340788 4.963503 4.307965 0.000000 41 H 4.120344 4.806895 4.304907 4.963067 2.480752 42 H 2.699988 7.107929 8.515268 10.422600 8.900268 43 H 3.316404 6.056004 7.685220 9.791489 9.029250 41 42 43 41 H 0.000000 42 H 6.537771 0.000000 43 H 6.659563 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876659670 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000056 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3015 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3122. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2358 1556. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000000050 -0.000000123 2 9 -0.000000565 0.000000247 0.000000241 3 9 -0.000000268 0.000000157 0.000000099 4 8 -0.000000145 0.000000150 -0.000000142 5 1 -0.000000157 0.000000096 -0.000000066 6 7 -0.000000478 0.000000411 -0.000000439 7 7 -0.000000477 0.000000317 -0.000000256 8 7 -0.000000326 0.000000295 -0.000000288 9 7 0.000000178 -0.000000088 0.000000037 10 7 0.000000901 -0.000000580 0.000000314 11 6 -0.000000566 0.000000358 -0.000000317 12 6 -0.000000387 0.000000316 -0.000000381 13 6 -0.000000246 0.000000165 -0.000000248 14 6 -0.000000157 0.000000130 -0.000000132 15 6 -0.000000315 0.000000089 0.000000053 16 6 -0.000000352 0.000000205 0.000000120 17 6 -0.000000477 0.000000280 0.000000220 18 6 -0.000000519 0.000000243 0.000000323 19 6 -0.000000528 0.000000148 0.000000172 20 6 -0.000000334 0.000000154 0.000000113 21 6 -0.000000045 0.000000048 -0.000000075 22 6 0.000000060 -0.000000070 0.000000011 23 6 0.000000305 -0.000000141 -0.000000085 24 6 0.000000322 -0.000000210 0.000000046 25 6 0.000000433 -0.000000258 0.000000069 26 6 0.000000574 -0.000000330 0.000000005 27 6 0.000000678 -0.000000444 0.000000107 28 6 0.000000677 -0.000000437 0.000000206 29 6 0.000000556 -0.000000329 0.000000222 30 6 0.000000446 -0.000000318 0.000000140 31 6 0.000000767 -0.000000487 0.000000332 32 1 -0.000000669 0.000000451 -0.000000313 33 1 -0.000000289 0.000000245 -0.000000403 34 1 -0.000000361 0.000000191 0.000000033 35 1 -0.000000593 0.000000222 0.000000414 36 1 -0.000000067 0.000000050 0.000000051 37 1 0.000000398 -0.000000189 -0.000000123 38 1 0.000000568 -0.000000316 -0.000000028 39 1 0.000000782 -0.000000463 0.000000092 40 1 0.000000534 -0.000000359 0.000000318 41 1 0.000000330 -0.000000222 0.000000194 42 1 -0.000000221 0.000000179 -0.000000193 43 1 -0.000000114 0.000000142 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000901 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000019 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= -3.18D-11 DEPred=-8.22D-12 R= 3.87D+00 Trust test= 3.87D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00376 0.00411 0.00443 0.00874 Eigenvalues --- 0.01227 0.01471 0.01491 0.01622 0.01739 Eigenvalues --- 0.01763 0.01840 0.01961 0.02012 0.02018 Eigenvalues --- 0.02028 0.02063 0.02084 0.02089 0.02127 Eigenvalues --- 0.02135 0.02140 0.02161 0.02173 0.02252 Eigenvalues --- 0.02298 0.02325 0.02414 0.02443 0.02454 Eigenvalues --- 0.02590 0.03850 0.04495 0.04620 0.04955 Eigenvalues --- 0.05514 0.06330 0.06398 0.07109 0.07700 Eigenvalues --- 0.07856 0.08019 0.09537 0.12706 0.13103 Eigenvalues --- 0.15320 0.15522 0.15800 0.15884 0.15995 Eigenvalues --- 0.16000 0.16007 0.16008 0.16030 0.16182 Eigenvalues --- 0.16294 0.17258 0.19132 0.19884 0.22048 Eigenvalues --- 0.22715 0.22829 0.23102 0.23207 0.23759 Eigenvalues --- 0.23961 0.24302 0.24486 0.24590 0.24914 Eigenvalues --- 0.25051 0.25163 0.25496 0.25781 0.26018 Eigenvalues --- 0.26445 0.28238 0.31288 0.32982 0.33705 Eigenvalues --- 0.34443 0.34754 0.35061 0.35165 0.35321 Eigenvalues --- 0.35374 0.35403 0.35478 0.35575 0.35686 Eigenvalues --- 0.35966 0.35987 0.36565 0.36801 0.39223 Eigenvalues --- 0.39319 0.39917 0.40370 0.41818 0.41947 Eigenvalues --- 0.42202 0.43114 0.44175 0.44414 0.45026 Eigenvalues --- 0.45116 0.45905 0.46110 0.46157 0.48464 Eigenvalues --- 0.49095 0.49886 0.50672 0.50970 0.51144 Eigenvalues --- 0.52350 0.53228 0.54248 0.54783 0.56297 Eigenvalues --- 0.58794 0.64818 1.25576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-7.08938529D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.97249940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 -0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65640 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 -0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03707 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 D4 3.13372 -0.00000 0.00000 0.00001 0.00001 3.13373 D5 -2.91543 -0.00000 0.00000 0.00000 0.00000 -2.91542 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79791 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 0.00000 0.00000 2.85475 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.78000 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00001 -0.00001 -1.91756 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00001 -0.00001 0.00489 D79 -3.08533 -0.00000 0.00000 -0.00007 -0.00007 -3.08540 D80 0.05607 -0.00000 0.00000 -0.00007 -0.00007 0.05600 D81 0.06658 -0.00000 0.00000 -0.00007 -0.00007 0.06651 D82 -3.07520 -0.00000 0.00000 -0.00007 -0.00007 -3.07527 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00001 -0.00001 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13561 0.00000 0.00000 0.00001 0.00001 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-9.511368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176967 5.324437 7.730523 2 9 0 -0.345254 7.440215 1.384824 3 9 0 2.915184 10.183507 4.809105 4 8 0 2.686228 5.923072 5.016029 5 1 0 1.735593 5.738092 4.988326 6 7 0 5.237215 6.058963 1.638482 7 7 0 4.965532 8.136548 2.516588 8 7 0 4.761336 7.181349 3.468194 9 7 0 1.864881 7.709846 8.758800 10 7 0 -0.067460 9.173217 15.990908 11 6 0 5.246099 7.410426 1.445887 12 6 0 4.925256 5.954696 2.919455 13 6 0 4.394423 7.546048 4.821060 14 6 0 2.881244 7.326785 5.120913 15 6 0 1.987797 8.114009 4.088869 16 6 0 1.181343 7.416913 3.179040 17 6 0 0.431721 8.130387 2.250216 18 6 0 0.407712 9.530746 2.237851 19 6 0 1.238059 10.190894 3.119454 20 6 0 2.023794 9.509802 4.007008 21 6 0 2.526960 7.837113 6.468038 22 6 0 2.183651 7.112161 7.598611 23 6 0 1.746381 5.482861 9.371890 24 6 0 1.628282 6.826751 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077101 6.425033 12.171931 27 6 0 0.734126 6.899686 13.431073 28 6 0 0.574091 8.280099 13.638614 29 6 0 0.763146 9.173597 12.570404 30 6 0 1.105632 8.688940 11.315408 31 6 0 0.220106 8.773637 14.936599 32 1 0 5.471126 7.870700 0.493736 33 1 0 4.806405 5.042296 3.484514 34 1 0 1.164861 6.335398 3.135105 35 1 0 -0.299313 10.040402 1.586044 36 1 0 2.527813 8.913272 6.597167 37 1 0 1.593160 4.604661 9.982467 38 1 0 1.200745 5.356282 12.036519 39 1 0 0.590867 6.210118 14.255349 40 1 0 0.640172 10.238937 12.730635 41 1 0 1.252309 9.372731 10.488068 42 1 0 4.647673 8.595023 4.955574 43 1 0 4.965739 6.936658 5.525698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148847 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495818 4.602746 0.968861 0.000000 6 N 6.856939 5.756402 5.697065 4.234835 4.856519 7 N 6.547456 5.474506 3.694537 4.042512 4.721714 8 N 5.319261 5.521296 3.770844 2.878390 3.680885 9 N 2.616280 7.702787 4.777261 4.227944 4.256877 10 N 9.385335 14.711158 11.616779 11.772604 11.666529 11 C 7.298464 5.591766 4.943115 4.638003 5.260155 12 C 5.576441 5.686840 5.049160 3.067551 3.808031 13 C 4.279912 5.855208 3.023984 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552961 16 C 5.107418 2.355898 3.649295 2.805488 2.529654 17 C 6.399453 1.352381 4.114705 4.195802 3.862693 18 C 7.140920 2.380112 3.650323 5.091681 4.869559 19 C 6.769483 3.616913 2.380698 4.889630 4.854654 20 C 5.604044 4.095294 1.375432 3.784386 3.907921 21 C 2.833708 5.852026 2.899714 2.407747 2.687322 22 C 1.792596 6.716706 4.213033 2.887256 2.983691 23 C 1.704285 8.485247 6.654410 4.477793 4.391002 24 C 2.575613 8.616088 6.109847 4.933609 4.885113 25 C 4.012641 9.845482 7.107090 6.396307 6.324686 26 C 4.706073 10.927734 8.468523 7.351748 7.246357 27 C 6.087648 12.106583 9.480444 8.693529 8.580921 28 C 6.797844 12.316899 9.330804 9.185079 9.090565 29 C 6.343451 11.373231 8.117201 8.445872 8.380708 30 C 5.031802 10.113401 6.916659 7.059071 7.009730 31 C 8.225193 13.628949 10.574370 10.612502 10.510917 32 H 8.349014 5.899969 5.523073 5.656858 6.221219 33 H 5.002214 6.057913 5.635894 2.759792 3.489336 34 H 4.812927 2.562139 4.546850 2.454066 2.029023 35 H 8.131846 2.608366 4.554294 6.134383 5.850320 36 H 3.779858 6.131308 2.227267 3.386206 3.646609 37 H 2.435192 9.258363 7.722366 5.253429 5.123124 38 H 4.415385 10.963189 8.858719 7.198277 7.078762 39 H 6.772997 12.963020 10.508177 9.478289 9.349381 40 H 7.177406 11.727376 8.241928 9.073487 9.022245 41 H 4.984749 9.442239 5.972698 6.625668 6.609942 42 H 4.949895 6.246052 2.355048 3.315154 4.079625 43 H 3.903558 6.753300 3.906445 2.546231 3.487001 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982931 6.054690 0.000000 10 N 15.615066 14.420922 13.568462 7.627501 0.000000 11 C 1.365146 1.323772 2.092175 8.062319 15.585217 12 C 1.322529 2.219099 1.353759 6.822346 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137610 14 C 4.391503 3.432562 2.507464 3.796571 11.413192 15 C 4.559203 3.367414 2.991255 4.688999 12.124542 16 C 4.546146 3.908555 3.599367 5.629099 12.991846 17 C 5.268566 4.541633 4.596705 6.677759 13.789245 18 C 5.978011 4.774432 5.097788 6.925446 13.765907 19 C 5.937961 4.298585 4.646768 6.192796 12.977456 20 C 5.276769 3.572255 3.634027 5.083761 12.169655 21 C 5.816520 4.652983 3.797568 2.387915 9.959982 22 C 6.779131 5.883467 4.869250 1.343458 8.930067 23 C 8.504318 8.024970 6.843131 2.312873 7.792313 24 C 8.910699 8.072550 7.028161 1.347992 6.880270 25 C 10.333888 9.380048 8.391957 2.446205 5.404212 26 C 11.331113 10.548688 9.481595 3.731059 4.842222 27 C 12.651080 11.771176 10.749730 4.874946 3.516282 28 C 13.064507 11.958462 11.053403 5.079755 2.596639 29 C 12.215776 10.945992 10.139271 4.229033 3.519908 30 C 10.845721 9.624094 8.787250 2.841008 4.844685 31 C 14.469995 13.310958 12.437140 6.480905 1.163583 32 H 2.155817 2.101959 3.134710 9.018989 16.508629 33 H 2.151057 3.246012 2.139590 6.602005 14.043822 34 H 4.347455 4.251094 3.709610 5.831387 13.222840 35 H 6.819660 5.675312 6.109570 7.846252 14.432805 36 H 6.330601 4.816316 4.216474 2.561322 9.749122 37 H 9.220424 8.921125 7.688460 3.348636 7.728565 38 H 11.176137 10.608138 9.456472 4.089472 5.640437 39 H 13.446067 12.674672 11.605981 5.838179 3.496501 40 H 12.713805 11.289620 10.588939 4.865355 3.502268 41 H 10.255521 8.880352 8.148254 2.476045 5.662406 42 H 4.216902 2.501976 2.055162 4.794998 12.014382 43 H 3.994308 3.239518 2.082060 4.545997 11.826069 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302580 1.558108 0.000000 15 C 4.254047 3.828685 2.578862 1.575780 0.000000 16 C 4.418835 4.027698 3.610649 2.582374 1.401463 17 C 4.933915 5.037198 4.759589 3.858346 2.408793 18 C 5.341624 5.801803 5.148384 4.391793 2.816040 19 C 5.157152 5.619679 4.455705 3.861219 2.411498 20 C 4.620603 4.715935 3.184163 2.596453 1.398656 21 C 5.726934 4.678435 2.506925 1.483474 2.455160 22 C 6.879213 5.545325 3.576390 2.582961 3.655181 23 C 8.876095 7.208453 5.654991 4.770616 5.906905 24 C 9.076192 7.634028 5.697127 4.821063 5.816155 25 C 10.439635 9.060371 7.015977 6.190125 7.090581 26 C 11.549873 10.031841 8.142273 7.333822 8.307701 27 C 12.816530 11.355734 9.378053 8.593677 9.503843 28 C 13.086122 11.800022 9.637584 8.875979 9.655246 29 C 12.122728 10.992057 8.711339 7.961908 8.634752 30 C 10.778938 9.620688 7.368779 6.586351 7.302850 31 C 14.460922 13.209717 11.011631 10.272425 11.010589 32 H 1.081240 3.138974 4.471065 5.330488 5.011763 33 H 3.155530 1.079764 2.867901 3.406308 4.212507 34 H 4.545948 3.785764 3.839034 2.805753 2.179528 35 H 6.139057 6.765139 6.222403 5.474939 3.899487 36 H 6.015257 5.294004 2.916864 2.195719 2.687378 37 H 9.699973 7.925377 6.568025 5.718726 6.870644 38 H 11.521540 9.866658 8.188865 7.384617 8.449239 39 H 13.681894 12.138972 10.259510 9.483179 10.437122 40 H 12.512416 11.531518 9.160099 8.450496 9.000640 41 H 10.077799 9.080606 6.732357 5.970400 6.563160 42 H 3.752238 3.345768 1.087464 2.180834 2.838572 43 H 4.116784 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542037 5.719385 6.143392 5.516846 4.321325 23 C 6.512389 7.710769 8.310952 7.843272 6.713805 24 C 6.611914 7.705107 8.076165 7.444839 6.350592 25 C 7.918781 8.923523 9.173244 8.481605 7.461714 26 C 9.048026 10.087872 10.429740 9.805863 8.779408 27 C 10.274809 11.252449 11.502923 10.835842 9.863516 28 C 10.512684 11.390272 11.470362 10.711896 9.817416 29 C 9.563396 10.378073 10.344832 9.517400 8.662218 30 C 8.235548 9.107350 9.143181 8.333490 7.411447 31 C 11.874547 12.704442 12.722681 11.945282 11.101855 32 H 5.081242 5.343057 5.606768 5.495139 5.187855 33 H 4.344329 5.495239 6.406937 6.274904 5.289096 34 H 1.082532 2.131316 3.404201 3.856222 3.402179 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966820 4.889017 4.886690 3.923043 2.705330 37 H 7.373261 8.577143 9.254765 8.856243 7.742866 38 H 9.094037 10.200921 10.680307 10.143417 9.077565 39 H 11.157492 12.158781 12.469177 11.843714 10.861385 40 H 9.974449 10.692455 10.519224 9.629879 8.862714 41 H 7.566515 8.371319 8.294841 7.413910 6.528255 42 H 4.069331 5.030814 5.122388 4.188508 2.936212 43 H 4.478738 5.719360 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826116 3.621706 2.557840 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250992 6.013641 4.416901 3.789419 2.429174 28 C 7.444938 6.358962 5.234858 4.283654 2.807575 29 C 6.491233 5.566514 4.981845 3.770189 2.428846 30 C 5.122771 4.178867 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642643 5.716692 4.240630 32 H 6.660445 7.865248 9.919532 10.075923 11.420021 33 H 4.680628 5.299903 6.649740 7.247984 8.695854 34 H 3.901140 4.643724 6.321588 6.648669 8.021569 35 H 6.056085 7.133770 9.250700 8.982384 10.017952 36 H 1.083879 2.089339 4.480786 3.885764 4.940460 37 H 4.865382 3.509844 1.080517 2.234558 2.943706 38 H 6.238698 4.872806 2.722864 2.752467 2.168749 39 H 8.187660 6.903825 5.070728 4.664786 3.412141 40 H 6.967700 6.204572 5.926645 4.637591 3.412105 41 H 4.488151 3.785041 4.076892 2.677504 2.150975 42 H 2.712821 3.905884 6.132446 5.934988 7.127304 43 H 2.765225 3.473872 5.222163 5.384254 6.697791 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560958 13.811471 14.033403 13.027223 11.697677 33 H 9.554626 10.907217 11.467414 10.768890 9.397692 34 H 9.037696 10.320411 10.698344 9.861116 8.512344 35 H 11.270600 12.297837 12.211714 11.069614 9.922744 36 H 6.274862 7.346707 7.334842 6.233890 4.933023 37 H 2.893756 4.230598 5.283442 5.316157 4.323858 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338684 9.488103 9.596272 8.567960 7.280272 43 H 7.717233 8.966765 9.322597 8.502563 7.175769 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888261 4.169710 0.000000 34 H 12.087713 5.279953 3.880083 0.000000 35 H 13.420574 6.260888 7.392808 4.274395 0.000000 36 H 8.653966 6.855795 5.464892 4.526471 5.862971 37 H 6.618841 10.758329 7.262221 7.075680 10.179816 38 H 4.588075 12.561620 9.286342 8.955173 11.550047 39 H 2.678282 14.695457 11.625207 11.135752 13.265549 40 H 2.681387 13.367436 11.395320 10.372420 11.185882 41 H 4.605842 10.951766 8.968502 7.956073 9.060869 42 H 10.920445 4.594640 3.848517 4.533209 6.157558 43 H 10.698625 5.142809 2.789341 4.530245 7.271511 36 37 38 39 40 36 H 0.000000 37 H 5.558593 0.000000 38 H 6.633237 2.222173 0.000000 39 H 8.349044 4.673286 2.454423 0.000000 40 H 6.552861 6.340795 4.963502 4.307965 0.000000 41 H 4.120330 4.806902 4.304907 4.963067 2.480752 42 H 2.699985 7.107932 8.515312 10.422632 8.900229 43 H 3.316404 6.056013 7.685282 9.791536 9.029213 41 42 43 41 H 0.000000 42 H 6.537722 0.000000 43 H 6.659514 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101344 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1879267533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000064 -0.000037 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1969 1852. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000152 -0.000000111 -0.000000145 2 9 -0.000000526 0.000000277 0.000000286 3 9 -0.000000104 0.000000204 0.000000200 4 8 -0.000000357 0.000000022 -0.000000167 5 1 0.000000071 0.000000131 -0.000000035 6 7 -0.000000503 0.000000349 -0.000000340 7 7 -0.000000436 0.000000235 -0.000000293 8 7 -0.000000393 0.000000296 -0.000000175 9 7 0.000000225 -0.000000164 -0.000000030 10 7 0.000000883 -0.000000545 0.000000402 11 6 -0.000000558 0.000000499 -0.000000409 12 6 -0.000000317 0.000000255 -0.000000466 13 6 -0.000000238 0.000000107 -0.000000258 14 6 -0.000000107 0.000000290 -0.000000082 15 6 -0.000000257 0.000000134 0.000000141 16 6 -0.000000414 0.000000289 0.000000021 17 6 -0.000000534 0.000000107 0.000000122 18 6 -0.000000527 0.000000246 0.000000277 19 6 -0.000000349 0.000000195 0.000000324 20 6 -0.000000662 0.000000066 -0.000000058 21 6 -0.000000088 -0.000000031 -0.000000023 22 6 0.000000082 0.000000118 -0.000000075 23 6 0.000000305 -0.000000156 -0.000000039 24 6 0.000000280 -0.000000157 0.000000006 25 6 0.000000415 -0.000000280 0.000000144 26 6 0.000000588 -0.000000360 0.000000019 27 6 0.000000668 -0.000000332 0.000000218 28 6 0.000000666 -0.000000406 0.000000278 29 6 0.000000516 -0.000000359 0.000000284 30 6 0.000000416 -0.000000268 0.000000187 31 6 0.000000830 -0.000000616 0.000000032 32 1 -0.000000669 0.000000459 -0.000000321 33 1 -0.000000291 0.000000310 -0.000000391 34 1 -0.000000361 0.000000235 0.000000076 35 1 -0.000000626 0.000000211 0.000000415 36 1 -0.000000053 0.000000016 -0.000000007 37 1 0.000000390 -0.000000203 -0.000000107 38 1 0.000000594 -0.000000297 -0.000000019 39 1 0.000000802 -0.000000433 0.000000044 40 1 0.000000533 -0.000000423 0.000000295 41 1 0.000000316 -0.000000239 0.000000190 42 1 -0.000000197 0.000000142 -0.000000209 43 1 -0.000000168 0.000000189 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000883 RMS 0.000000339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000040 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 81 DE= 2.36D-11 DEPred=-9.51D-12 R=-2.49D+00 Trust test=-2.49D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00078 0.00367 0.00420 0.00447 0.00865 Eigenvalues --- 0.01226 0.01471 0.01490 0.01623 0.01739 Eigenvalues --- 0.01762 0.01838 0.01960 0.02006 0.02017 Eigenvalues --- 0.02019 0.02059 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02142 0.02161 0.02172 0.02252 Eigenvalues --- 0.02312 0.02326 0.02414 0.02443 0.02453 Eigenvalues --- 0.02596 0.03857 0.04494 0.04619 0.04954 Eigenvalues --- 0.05516 0.06295 0.06382 0.07094 0.07698 Eigenvalues --- 0.07861 0.08018 0.09520 0.12709 0.13163 Eigenvalues --- 0.15338 0.15520 0.15775 0.15880 0.15995 Eigenvalues --- 0.15999 0.16007 0.16009 0.16026 0.16186 Eigenvalues --- 0.16294 0.17295 0.19155 0.19880 0.22043 Eigenvalues --- 0.22648 0.22817 0.23070 0.23226 0.23752 Eigenvalues --- 0.23965 0.24302 0.24474 0.24596 0.24918 Eigenvalues --- 0.25052 0.25158 0.25507 0.25782 0.26049 Eigenvalues --- 0.26415 0.28247 0.31226 0.32961 0.33724 Eigenvalues --- 0.34445 0.34747 0.35061 0.35185 0.35320 Eigenvalues --- 0.35381 0.35404 0.35485 0.35575 0.35701 Eigenvalues --- 0.35966 0.35991 0.36489 0.36795 0.39207 Eigenvalues --- 0.39327 0.39929 0.40474 0.41898 0.41944 Eigenvalues --- 0.42268 0.43079 0.44177 0.44364 0.44998 Eigenvalues --- 0.45131 0.45912 0.46110 0.46158 0.48468 Eigenvalues --- 0.49124 0.49895 0.50654 0.50972 0.51140 Eigenvalues --- 0.52341 0.53313 0.54262 0.54792 0.56330 Eigenvalues --- 0.58762 0.64764 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.42610295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83536387D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 -0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 -0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03707 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 -0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00001 -0.00001 3.13373 D5 -2.91542 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 -0.00001 -0.00001 -1.31320 D24 2.85475 -0.00000 0.00000 -0.00001 -0.00001 2.85474 D25 0.78000 -0.00000 0.00000 -0.00001 -0.00001 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91756 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23014 D49 2.25802 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08540 0.00000 0.00000 0.00006 0.00006 -3.08535 D80 0.05600 0.00000 0.00000 0.00006 0.00006 0.05606 D81 0.06651 0.00000 0.00000 0.00006 0.00006 0.06657 D82 -3.07527 0.00000 0.00000 0.00006 0.00006 -3.07521 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00001 0.00001 0.00745 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00001 -0.00001 3.13562 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.720418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176953 5.324438 7.730519 2 9 0 -0.345255 7.440247 1.384820 3 9 0 2.915204 10.183506 4.809108 4 8 0 2.686214 5.923074 5.016024 5 1 0 1.735578 5.738100 4.988323 6 7 0 5.237214 6.058942 1.638488 7 7 0 4.965535 8.136529 2.516589 8 7 0 4.761334 7.181334 3.468196 9 7 0 1.864879 7.709847 8.758799 10 7 0 -0.067461 9.173211 15.990909 11 6 0 5.246102 7.410404 1.445889 12 6 0 4.925253 5.954678 2.919460 13 6 0 4.394421 7.546036 4.821061 14 6 0 2.881240 7.326785 5.120911 15 6 0 1.987800 8.114017 4.088869 16 6 0 1.181341 7.416930 3.179038 17 6 0 0.431726 8.130411 2.250214 18 6 0 0.407728 9.530771 2.237851 19 6 0 1.238080 10.190910 3.119456 20 6 0 2.023808 9.509811 4.007009 21 6 0 2.526957 7.837113 6.468036 22 6 0 2.183645 7.112162 7.598609 23 6 0 1.746371 5.482862 9.371887 24 6 0 1.628278 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077164 6.425037 12.171945 27 6 0 0.734189 6.899689 13.431087 28 6 0 0.574091 8.280097 13.638615 29 6 0 0.763082 9.173591 12.570391 30 6 0 1.105569 8.688935 11.315393 31 6 0 0.220105 8.773632 14.936600 32 1 0 5.471132 7.870676 0.493738 33 1 0 4.806398 5.042281 3.484522 34 1 0 1.164849 6.335416 3.135102 35 1 0 -0.299293 10.040434 1.586045 36 1 0 2.527817 8.913272 6.597167 37 1 0 1.593141 4.604663 9.982463 38 1 0 1.200864 5.356291 12.036545 39 1 0 0.590981 6.210124 14.255374 40 1 0 0.640060 10.238926 12.730610 41 1 0 1.252198 9.372723 10.488043 42 1 0 4.647679 8.595010 4.955575 43 1 0 4.965731 6.936642 5.525701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148852 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825986 4.967622 4.271597 0.000000 5 H 2.808125 4.495821 4.602746 0.968861 0.000000 6 N 6.856934 5.756415 5.697069 4.234834 4.856521 7 N 6.547452 5.474505 3.694539 4.042508 4.721712 8 N 5.319256 5.521300 3.770846 2.878388 3.680885 9 N 2.616281 7.702788 4.777262 4.227944 4.256876 10 N 9.385333 14.711158 11.616783 11.772604 11.666526 11 C 7.298459 5.591770 4.943118 4.638000 5.260154 12 C 5.576437 5.686852 5.049163 3.067552 3.808035 13 C 4.279908 5.855209 3.023983 2.364316 3.219637 14 C 3.363848 4.937765 2.873887 1.421071 1.963172 15 C 4.591204 3.634418 2.379413 2.479442 2.552963 16 C 5.107421 2.355898 3.649295 2.805489 2.529657 17 C 6.399457 1.352381 4.114705 4.195803 3.862697 18 C 7.140924 2.380112 3.650323 5.091681 4.869562 19 C 6.769486 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095293 1.375433 3.784386 3.907923 21 C 2.833708 5.852025 2.899714 2.407747 2.687320 22 C 1.792597 6.716707 4.213033 2.887257 2.983689 23 C 1.704285 8.485252 6.654410 4.477793 4.391001 24 C 2.575613 8.616092 6.109847 4.933609 4.885112 25 C 4.012640 9.845486 7.107092 6.396307 6.324685 26 C 4.706072 10.927763 8.468521 7.351749 7.246365 27 C 6.087647 12.106608 9.480443 8.693530 8.580928 28 C 6.797843 12.316900 9.330807 9.185080 9.090563 29 C 6.343450 11.373209 8.117208 8.445872 8.380697 30 C 5.031801 10.113377 6.916666 7.059071 7.009718 31 C 8.225192 13.628950 10.574374 10.612502 10.510914 32 H 8.349009 5.899971 5.523077 5.656854 6.221218 33 H 5.002209 6.057930 5.635898 2.759796 3.489344 34 H 4.812929 2.562139 4.546849 2.454067 2.029026 35 H 8.131849 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646607 37 H 2.435192 9.258368 7.722367 5.253430 5.123124 38 H 4.415384 10.963239 8.858714 7.198278 7.078779 39 H 6.772996 12.963060 10.508174 9.478290 9.349393 40 H 7.177405 11.727336 8.241938 9.073487 9.022228 41 H 4.984749 9.442192 5.972709 6.625667 6.609921 42 H 4.949894 6.246051 2.355046 3.315153 4.079625 43 H 3.903551 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982930 6.054689 0.000000 10 N 15.615065 14.420925 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585219 12 C 1.322529 2.219099 1.353759 6.822344 14.357887 13 C 3.612551 2.446517 1.448404 4.683076 12.137611 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559210 3.367414 2.991258 4.688999 12.124544 16 C 4.546156 3.908553 3.599371 5.629099 12.991847 17 C 5.268578 4.541632 4.596709 6.677760 13.789246 18 C 5.978023 4.774432 5.097792 6.925447 13.765909 19 C 5.937971 4.298587 4.646772 6.192797 12.977459 20 C 5.276777 3.572256 3.634030 5.083762 12.169657 21 C 5.816522 4.652983 3.797568 2.387915 9.959984 22 C 6.779130 5.883466 4.869248 1.343458 8.930067 23 C 8.504312 8.024966 6.843126 2.312873 7.792311 24 C 8.910695 8.072548 7.028158 1.347992 6.880270 25 C 10.333885 9.380047 8.391954 2.446206 5.404211 26 C 11.331097 10.548675 9.481579 3.731058 4.842222 27 C 12.651067 11.771165 10.749717 4.874945 3.516282 28 C 13.064505 11.958464 11.053402 5.079756 2.596638 29 C 12.215785 10.946006 10.139282 4.229035 3.519907 30 C 10.845730 9.624108 8.787263 2.841011 4.844685 31 C 14.469993 13.310961 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602003 14.043817 34 H 4.347464 4.251092 3.709614 5.831386 13.222838 35 H 6.819673 5.675313 6.109574 7.846252 14.432808 36 H 6.330603 4.816318 4.216476 2.561323 9.749125 37 H 9.220419 8.921121 7.688456 3.348636 7.728562 38 H 11.176110 10.608112 9.456443 4.089469 5.640437 39 H 13.446047 12.674654 11.605960 5.838178 3.496500 40 H 12.713823 11.289643 10.588960 4.865358 3.502268 41 H 10.255541 8.880379 8.148280 2.476049 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014386 43 H 3.994307 3.239519 2.082060 4.545993 11.826066 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302583 1.558108 0.000000 15 C 4.254050 3.828693 2.578863 1.575779 0.000000 16 C 4.418838 4.027708 3.610650 2.582374 1.401463 17 C 4.933920 5.037210 4.759590 3.858346 2.408793 18 C 5.341630 5.801814 5.148384 4.391793 2.816040 19 C 5.157158 5.619688 4.455705 3.861218 2.411498 20 C 4.620608 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678437 2.506925 1.483474 2.455159 22 C 6.879212 5.545324 3.576388 2.582961 3.655181 23 C 8.876090 7.208448 5.654987 4.770616 5.906907 24 C 9.076190 7.634024 5.697124 4.821063 5.816156 25 C 10.439634 9.060368 7.015975 6.190126 7.090582 26 C 11.549860 10.031824 8.142256 7.333820 8.307709 27 C 12.816519 11.355719 9.378039 8.593676 9.503851 28 C 13.086123 11.800019 9.637584 8.875979 9.655248 29 C 12.122740 10.992066 8.711353 7.961911 8.634747 30 C 10.778950 9.620698 7.368794 6.586355 7.302844 31 C 14.460923 13.209714 11.011632 10.272426 11.010591 32 H 1.081240 3.138974 4.471065 5.330487 5.011764 33 H 3.155530 1.079764 2.867901 3.406312 4.212516 34 H 4.545950 3.785775 3.839035 2.805753 2.179528 35 H 6.139064 6.765151 6.222403 5.474939 3.899487 36 H 6.015259 5.294006 2.916865 2.195718 2.687375 37 H 9.699969 7.925372 6.568023 5.718727 6.870646 38 H 11.521515 9.866629 8.188834 7.384612 8.449253 39 H 13.681876 12.138950 10.259488 9.483176 10.437133 40 H 12.512437 11.531536 9.160123 8.450501 9.000630 41 H 10.077822 9.080628 6.732387 5.970405 6.563146 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542038 5.719386 6.143392 5.516846 4.321326 23 C 6.512393 7.710774 8.310956 7.843275 6.713807 24 C 6.611916 7.705110 8.076168 7.444842 6.350594 25 C 7.918784 8.923527 9.173247 8.481608 7.461716 26 C 9.048043 10.087895 10.429762 9.805878 8.779416 27 C 10.274824 11.252470 11.502943 10.835856 9.863524 28 C 10.512686 11.390274 11.470365 10.711899 9.817418 29 C 9.563384 10.378057 10.344816 9.517391 8.662215 30 C 8.235534 9.107331 9.143164 8.333479 7.411443 31 C 11.874547 12.704444 12.722683 11.945285 11.101858 32 H 5.081243 5.343060 5.606773 5.495144 5.187859 33 H 4.344343 5.495254 6.406951 6.274914 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407737 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889014 4.886687 3.923041 2.705328 37 H 7.373264 8.577147 9.254769 8.856246 7.742868 38 H 9.094066 10.200960 10.680344 10.143441 9.077577 39 H 11.157515 12.158813 12.469208 11.843736 10.861396 40 H 9.974427 10.692424 10.519195 9.629861 8.862707 41 H 7.566485 8.371280 8.294804 7.413886 6.528244 42 H 4.069331 5.030814 5.122387 4.188507 2.936212 43 H 4.478740 5.719362 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358963 5.234857 4.283653 2.807575 29 C 6.491237 5.566516 4.981843 3.770189 2.428846 30 C 5.122775 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919528 10.075920 11.420020 33 H 4.680630 5.299901 6.649733 7.247979 8.695849 34 H 3.901139 4.643724 6.321590 6.648670 8.021569 35 H 6.056084 7.133770 9.250705 8.982387 10.017956 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238693 4.872803 2.722865 2.752467 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967706 6.204575 5.926642 4.637591 3.412105 41 H 4.488158 3.785044 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132444 5.934986 7.127304 43 H 2.765223 3.473868 5.222156 5.384247 6.697785 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560945 13.811461 14.033404 13.027236 11.697689 33 H 9.554607 10.907200 11.467409 10.768897 9.397701 34 H 9.037713 10.320425 10.698344 9.861102 8.512328 35 H 11.270626 12.297861 12.211717 11.069594 9.922722 36 H 6.274859 7.346706 7.334845 6.233896 4.933030 37 H 2.893757 4.230597 5.283439 5.316152 4.323854 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338666 9.488088 9.596274 8.567979 7.280293 43 H 7.717205 8.966741 9.322594 8.502579 7.175787 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888256 4.169710 0.000000 34 H 12.087712 5.279953 3.880099 0.000000 35 H 13.420576 6.260894 7.392823 4.274395 0.000000 36 H 8.653969 6.855797 5.464894 4.526468 5.862967 37 H 6.618837 10.758325 7.262215 7.075683 10.179820 38 H 4.588075 12.561597 9.286311 8.955203 11.550091 39 H 2.678282 14.695440 11.625182 11.135775 13.265586 40 H 2.681387 13.367457 11.395335 10.372395 11.185845 41 H 4.605842 10.951789 8.968521 7.956042 9.060824 42 H 10.920447 4.594641 3.848516 4.533209 6.157558 43 H 10.698622 5.142810 2.789338 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633231 2.222179 0.000000 39 H 8.349041 4.673286 2.454423 0.000000 40 H 6.552871 6.340789 4.963502 4.307965 0.000000 41 H 4.120342 4.806897 4.304907 4.963067 2.480752 42 H 2.699987 7.107931 8.515278 10.422608 8.900261 43 H 3.316404 6.056007 7.685234 9.791500 9.029243 41 42 43 41 H 0.000000 42 H 6.537762 0.000000 43 H 6.659554 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101341 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876967148 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.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= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1962 48. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1723 221. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000000016 -0.000000139 2 9 -0.000000579 0.000000235 0.000000223 3 9 -0.000000357 0.000000092 0.000000021 4 8 -0.000000115 0.000000149 -0.000000144 5 1 -0.000000185 0.000000097 -0.000000070 6 7 -0.000000485 0.000000376 -0.000000419 7 7 -0.000000476 0.000000346 -0.000000245 8 7 -0.000000310 0.000000254 -0.000000346 9 7 0.000000185 -0.000000097 0.000000013 10 7 0.000000897 -0.000000576 0.000000324 11 6 -0.000000570 0.000000382 -0.000000304 12 6 -0.000000397 0.000000314 -0.000000346 13 6 -0.000000229 0.000000190 -0.000000218 14 6 -0.000000198 0.000000097 -0.000000059 15 6 -0.000000311 0.000000185 0.000000033 16 6 -0.000000355 0.000000180 0.000000116 17 6 -0.000000494 0.000000214 0.000000225 18 6 -0.000000532 0.000000228 0.000000287 19 6 -0.000000448 0.000000198 0.000000272 20 6 -0.000000244 0.000000193 0.000000176 21 6 -0.000000048 0.000000048 -0.000000043 22 6 0.000000075 -0.000000071 -0.000000017 23 6 0.000000313 -0.000000153 -0.000000104 24 6 0.000000318 -0.000000175 0.000000055 25 6 0.000000437 -0.000000242 0.000000054 26 6 0.000000562 -0.000000334 0.000000058 27 6 0.000000673 -0.000000357 0.000000110 28 6 0.000000675 -0.000000423 0.000000208 29 6 0.000000544 -0.000000392 0.000000282 30 6 0.000000432 -0.000000281 0.000000174 31 6 0.000000798 -0.000000527 0.000000222 32 1 -0.000000665 0.000000452 -0.000000328 33 1 -0.000000286 0.000000260 -0.000000422 34 1 -0.000000362 0.000000175 0.000000023 35 1 -0.000000625 0.000000252 0.000000380 36 1 -0.000000065 0.000000017 0.000000050 37 1 0.000000394 -0.000000207 -0.000000106 38 1 0.000000576 -0.000000333 -0.000000039 39 1 0.000000788 -0.000000467 0.000000077 40 1 0.000000536 -0.000000376 0.000000304 41 1 0.000000329 -0.000000227 0.000000189 42 1 -0.000000230 0.000000176 -0.000000198 43 1 -0.000000112 0.000000142 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000897 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000015 Search for a local minimum. Step number 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 82 DE= -2.55D-11 DEPred=-6.72D-12 R= 3.79D+00 Trust test= 3.79D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00078 0.00373 0.00412 0.00443 0.00874 Eigenvalues --- 0.01224 0.01471 0.01492 0.01623 0.01739 Eigenvalues --- 0.01763 0.01840 0.01961 0.02011 0.02018 Eigenvalues --- 0.02026 0.02063 0.02084 0.02089 0.02127 Eigenvalues --- 0.02136 0.02140 0.02161 0.02173 0.02252 Eigenvalues --- 0.02303 0.02326 0.02414 0.02444 0.02455 Eigenvalues --- 0.02596 0.03851 0.04500 0.04620 0.04956 Eigenvalues --- 0.05516 0.06321 0.06403 0.07108 0.07699 Eigenvalues --- 0.07849 0.08019 0.09535 0.12706 0.13111 Eigenvalues --- 0.15331 0.15524 0.15794 0.15882 0.15995 Eigenvalues --- 0.16000 0.16007 0.16010 0.16029 0.16183 Eigenvalues --- 0.16296 0.17266 0.19139 0.19901 0.22047 Eigenvalues --- 0.22712 0.22827 0.23090 0.23221 0.23759 Eigenvalues --- 0.23956 0.24303 0.24481 0.24593 0.24914 Eigenvalues --- 0.25051 0.25166 0.25501 0.25782 0.26023 Eigenvalues --- 0.26453 0.28242 0.31281 0.32992 0.33700 Eigenvalues --- 0.34448 0.34755 0.35062 0.35181 0.35321 Eigenvalues --- 0.35383 0.35404 0.35484 0.35575 0.35701 Eigenvalues --- 0.35960 0.35993 0.36561 0.36814 0.39234 Eigenvalues --- 0.39342 0.39921 0.40483 0.41899 0.41942 Eigenvalues --- 0.42276 0.43110 0.44188 0.44355 0.45004 Eigenvalues --- 0.45136 0.45909 0.46114 0.46162 0.48478 Eigenvalues --- 0.49138 0.49868 0.50662 0.50983 0.51142 Eigenvalues --- 0.52343 0.53293 0.54255 0.54788 0.56342 Eigenvalues --- 0.58787 0.64814 1.25607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.92939198D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.78954465D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 -0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65640 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03707 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00089 D4 3.13373 -0.00000 0.00000 0.00001 0.00001 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 -0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 -0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 -0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 -0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91756 D48 1.23014 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 -0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08535 -0.00000 0.00000 -0.00005 -0.00005 -3.08540 D80 0.05606 -0.00000 0.00000 -0.00005 -0.00005 0.05601 D81 0.06657 -0.00000 0.00000 -0.00006 -0.00006 0.06651 D82 -3.07521 -0.00000 0.00000 -0.00005 -0.00005 -3.07527 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00745 -0.00000 0.00000 -0.00001 -0.00001 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00001 0.00001 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.180797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176966 5.324437 7.730523 2 9 0 -0.345256 7.440217 1.384825 3 9 0 2.915186 10.183506 4.809105 4 8 0 2.686228 5.923072 5.016028 5 1 0 1.735593 5.738092 4.988326 6 7 0 5.237215 6.058961 1.638482 7 7 0 4.965531 8.136546 2.516587 8 7 0 4.761336 7.181348 3.468194 9 7 0 1.864881 7.709846 8.758800 10 7 0 -0.067461 9.173217 15.990907 11 6 0 5.246098 7.410424 1.445886 12 6 0 4.925257 5.954695 2.919455 13 6 0 4.394423 7.546047 4.821059 14 6 0 2.881244 7.326785 5.120913 15 6 0 1.987797 8.114009 4.088870 16 6 0 1.181343 7.416914 3.179041 17 6 0 0.431721 8.130389 2.250218 18 6 0 0.407713 9.530748 2.237852 19 6 0 1.238060 10.190895 3.119455 20 6 0 2.023795 9.509803 4.007008 21 6 0 2.526960 7.837113 6.468038 22 6 0 2.183651 7.112161 7.598611 23 6 0 1.746381 5.482861 9.371890 24 6 0 1.628282 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077104 6.425034 12.171932 27 6 0 0.734129 6.899686 13.431073 28 6 0 0.574090 8.280099 13.638614 29 6 0 0.763142 9.173597 12.570403 30 6 0 1.105628 8.688940 11.315407 31 6 0 0.220105 8.773637 14.936598 32 1 0 5.471125 7.870698 0.493735 33 1 0 4.806406 5.042295 3.484515 34 1 0 1.164860 6.335400 3.135106 35 1 0 -0.299313 10.040405 1.586046 36 1 0 2.527814 8.913272 6.597167 37 1 0 1.593159 4.604661 9.982467 38 1 0 1.200752 5.356283 12.036521 39 1 0 0.590873 6.210119 14.255350 40 1 0 0.640166 10.238936 12.730633 41 1 0 1.252303 9.372731 10.488066 42 1 0 4.647674 8.595022 4.955573 43 1 0 4.965739 6.936657 5.525697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148847 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495818 4.602746 0.968861 0.000000 6 N 6.856939 5.756405 5.697065 4.234835 4.856519 7 N 6.547456 5.474506 3.694537 4.042511 4.721714 8 N 5.319261 5.521296 3.770844 2.878389 3.680885 9 N 2.616280 7.702786 4.777261 4.227944 4.256877 10 N 9.385334 14.711155 11.616779 11.772604 11.666528 11 C 7.298464 5.591767 4.943115 4.638003 5.260155 12 C 5.576441 5.686842 5.049160 3.067551 3.808031 13 C 4.279912 5.855208 3.023984 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552961 16 C 5.107418 2.355898 3.649295 2.805488 2.529654 17 C 6.399453 1.352381 4.114705 4.195802 3.862694 18 C 7.140920 2.380112 3.650323 5.091681 4.869559 19 C 6.769483 3.616913 2.380698 4.889630 4.854654 20 C 5.604044 4.095294 1.375432 3.784386 3.907921 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983691 23 C 1.704285 8.485246 6.654410 4.477793 4.391001 24 C 2.575613 8.616087 6.109847 4.933609 4.885112 25 C 4.012641 9.845481 7.107090 6.396307 6.324686 26 C 4.706073 10.927734 8.468523 7.351748 7.246357 27 C 6.087648 12.106582 9.480444 8.693529 8.580921 28 C 6.797844 12.316897 9.330804 9.185079 9.090565 29 C 6.343451 11.373228 8.117201 8.445872 8.380707 30 C 5.031802 10.113398 6.916660 7.059071 7.009729 31 C 8.225193 13.628947 10.574370 10.612501 10.510916 32 H 8.349013 5.899970 5.523073 5.656858 6.221219 33 H 5.002214 6.057916 5.635895 2.759793 3.489338 34 H 4.812926 2.562139 4.546850 2.454066 2.029023 35 H 8.131845 2.608366 4.554294 6.134383 5.850320 36 H 3.779858 6.131308 2.227267 3.386206 3.646609 37 H 2.435192 9.258362 7.722366 5.253429 5.123123 38 H 4.415385 10.963190 8.858719 7.198278 7.078763 39 H 6.772997 12.963020 10.508176 9.478289 9.349381 40 H 7.177406 11.727371 8.241928 9.073487 9.022243 41 H 4.984749 9.442235 5.972699 6.625668 6.609940 42 H 4.949896 6.246052 2.355048 3.315154 4.079625 43 H 3.903557 6.753300 3.906444 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049658 6.982931 6.054690 0.000000 10 N 15.615066 14.420922 13.568462 7.627501 0.000000 11 C 1.365146 1.323772 2.092175 8.062319 15.585217 12 C 1.322529 2.219099 1.353759 6.822346 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559204 3.367414 2.991255 4.688998 12.124541 16 C 4.546148 3.908555 3.599368 5.629098 12.991844 17 C 5.268568 4.541633 4.596706 6.677758 13.789243 18 C 5.978013 4.774432 5.097789 6.925444 13.765905 19 C 5.937962 4.298585 4.646768 6.192795 12.977455 20 C 5.276770 3.572254 3.634027 5.083761 12.169654 21 C 5.816521 4.652982 3.797568 2.387915 9.959982 22 C 6.779131 5.883467 4.869250 1.343458 8.930067 23 C 8.504318 8.024970 6.843131 2.312873 7.792312 24 C 8.910699 8.072550 7.028162 1.347992 6.880270 25 C 10.333888 9.380048 8.391957 2.446205 5.404211 26 C 11.331112 10.548688 9.481594 3.731060 4.842222 27 C 12.651080 11.771176 10.749730 4.874946 3.516282 28 C 13.064508 11.958463 11.053403 5.079755 2.596638 29 C 12.215777 10.945993 10.139272 4.229033 3.519907 30 C 10.845721 9.624095 8.787251 2.841008 4.844684 31 C 14.469995 13.310959 12.437140 6.480905 1.163583 32 H 2.155817 2.101959 3.134710 9.018989 16.508629 33 H 2.151057 3.246012 2.139590 6.602005 14.043822 34 H 4.347457 4.251094 3.709611 5.831386 13.222838 35 H 6.819662 5.675312 6.109570 7.846250 14.432803 36 H 6.330601 4.816316 4.216474 2.561322 9.749122 37 H 9.220424 8.921125 7.688460 3.348636 7.728565 38 H 11.176136 10.608136 9.456471 4.089472 5.640436 39 H 13.446066 12.674672 11.605980 5.838179 3.496500 40 H 12.713806 11.289622 10.588941 4.865355 3.502268 41 H 10.255522 8.880354 8.148256 2.476045 5.662406 42 H 4.216902 2.501976 2.055162 4.794998 12.014383 43 H 3.994307 3.239518 2.082060 4.545998 11.826070 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302580 1.558108 0.000000 15 C 4.254047 3.828686 2.578862 1.575780 0.000000 16 C 4.418836 4.027700 3.610649 2.582374 1.401463 17 C 4.933916 5.037200 4.759590 3.858346 2.408793 18 C 5.341625 5.801805 5.148384 4.391793 2.816040 19 C 5.157152 5.619681 4.455705 3.861219 2.411498 20 C 4.620604 4.715936 3.184163 2.596453 1.398656 21 C 5.726934 4.678436 2.506925 1.483474 2.455159 22 C 6.879213 5.545325 3.576390 2.582961 3.655180 23 C 8.876095 7.208453 5.654991 4.770616 5.906905 24 C 9.076192 7.634028 5.697127 4.821063 5.816154 25 C 10.439636 9.060372 7.015977 6.190125 7.090580 26 C 11.549873 10.031841 8.142273 7.333822 8.307701 27 C 12.816529 11.355733 9.378053 8.593677 9.503843 28 C 13.086122 11.800022 9.637585 8.875979 9.655245 29 C 12.122729 10.992058 8.711341 7.961908 8.634751 30 C 10.778939 9.620689 7.368780 6.586352 7.302849 31 C 14.460922 13.209717 11.011632 10.272425 11.010588 32 H 1.081240 3.138974 4.471065 5.330488 5.011763 33 H 3.155530 1.079764 2.867901 3.406309 4.212508 34 H 4.545949 3.785766 3.839035 2.805753 2.179528 35 H 6.139058 6.765141 6.222403 5.474939 3.899487 36 H 6.015257 5.294004 2.916864 2.195719 2.687377 37 H 9.699973 7.925377 6.568026 5.718726 6.870644 38 H 11.521539 9.866657 8.188864 7.384617 8.449240 39 H 13.681894 12.138972 10.259509 9.483179 10.437122 40 H 12.512418 11.531520 9.160101 8.450497 9.000639 41 H 10.077801 9.080608 6.732359 5.970400 6.563158 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542036 5.719385 6.143391 5.516845 4.321325 23 C 6.512389 7.710769 8.310951 7.843271 6.713805 24 C 6.611913 7.705106 8.076164 7.444839 6.350592 25 C 7.918780 8.923522 9.173243 8.481604 7.461714 26 C 9.048026 10.087872 10.429740 9.805863 8.779408 27 C 10.274808 11.252449 11.502922 10.835841 9.863516 28 C 10.512683 11.390270 11.470360 10.711895 9.817415 29 C 9.563394 10.378071 10.344829 9.517398 8.662218 30 C 8.235546 9.107348 9.143179 8.333488 7.411446 31 C 11.874545 12.704440 12.722679 11.945280 11.101854 32 H 5.081242 5.343058 5.606769 5.495140 5.187855 33 H 4.344331 5.495242 6.406940 6.274905 5.289097 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966820 4.889017 4.886689 3.923043 2.705330 37 H 7.373260 8.577142 9.254764 8.856242 7.742866 38 H 9.094038 10.200922 10.680308 10.143418 9.077566 39 H 11.157492 12.158781 12.469177 11.843715 10.861385 40 H 9.974447 10.692452 10.519221 9.629876 8.862713 41 H 7.566512 8.371315 8.294838 7.413907 6.528254 42 H 4.069331 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400888 0.000000 25 C 4.826116 3.621706 2.557840 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250992 6.013641 4.416901 3.789420 2.429174 28 C 7.444938 6.358962 5.234858 4.283653 2.807575 29 C 6.491234 5.566515 4.981844 3.770189 2.428846 30 C 5.122771 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660445 7.865248 9.919532 10.075923 11.420021 33 H 4.680629 5.299903 6.649740 7.247985 8.695854 34 H 3.901140 4.643723 6.321587 6.648668 8.021567 35 H 6.056085 7.133769 9.250699 8.982383 10.017951 36 H 1.083879 2.089339 4.480786 3.885765 4.940460 37 H 4.865382 3.509844 1.080517 2.234558 2.943706 38 H 6.238698 4.872806 2.722864 2.752467 2.168749 39 H 8.187660 6.903825 5.070728 4.664786 3.412141 40 H 6.967701 6.204572 5.926644 4.637591 3.412105 41 H 4.488152 3.785041 4.076892 2.677504 2.150975 42 H 2.712821 3.905885 6.132446 5.934988 7.127305 43 H 2.765225 3.473872 5.222163 5.384254 6.697792 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431514 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560957 13.811470 14.033403 13.027224 11.697678 33 H 9.554626 10.907216 11.467415 10.768891 9.397693 34 H 9.037696 10.320411 10.698343 9.861114 8.512342 35 H 11.270599 12.297837 12.211712 11.069610 9.922740 36 H 6.274862 7.346707 7.334843 6.233890 4.933024 37 H 2.893757 4.230598 5.283442 5.316156 4.323858 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402905 2.148269 1.083317 42 H 8.338684 9.488103 9.596273 8.567962 7.280274 43 H 7.717233 8.966764 9.322598 8.502565 7.175771 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888261 4.169710 0.000000 34 H 12.087712 5.279953 3.880086 0.000000 35 H 13.420572 6.260889 7.392811 4.274395 0.000000 36 H 8.653966 6.855795 5.464892 4.526471 5.862970 37 H 6.618841 10.758329 7.262221 7.075679 10.179815 38 H 4.588074 12.561619 9.286341 8.955174 11.550048 39 H 2.678282 14.695456 11.625206 11.135752 13.265549 40 H 2.681387 13.367438 11.395321 10.372417 11.185877 41 H 4.605842 10.951768 8.968503 7.956070 9.060865 42 H 10.920445 4.594640 3.848516 4.533209 6.157558 43 H 10.698626 5.142810 2.789340 4.530245 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633237 2.222174 0.000000 39 H 8.349044 4.673286 2.454423 0.000000 40 H 6.552862 6.340794 4.963502 4.307965 0.000000 41 H 4.120331 4.806901 4.304907 4.963066 2.480752 42 H 2.699985 7.107932 8.515311 10.422631 8.900232 43 H 3.316404 6.056013 7.685280 9.791534 9.029216 41 42 43 41 H 0.000000 42 H 6.537725 0.000000 43 H 6.659517 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101344 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1879383021 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000048 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 410. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2926 229. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000141 -0.000000102 -0.000000110 2 9 -0.000000537 0.000000274 0.000000278 3 9 -0.000000202 0.000000149 0.000000121 4 8 -0.000000283 0.000000028 -0.000000165 5 1 -0.000000004 0.000000125 -0.000000042 6 7 -0.000000511 0.000000337 -0.000000319 7 7 -0.000000437 0.000000296 -0.000000313 8 7 -0.000000386 0.000000248 -0.000000188 9 7 0.000000197 -0.000000189 0.000000045 10 7 0.000000884 -0.000000557 0.000000373 11 6 -0.000000559 0.000000482 -0.000000386 12 6 -0.000000319 0.000000256 -0.000000482 13 6 -0.000000224 0.000000132 -0.000000230 14 6 -0.000000129 0.000000232 -0.000000083 15 6 -0.000000251 0.000000196 0.000000135 16 6 -0.000000415 0.000000238 0.000000033 17 6 -0.000000552 0.000000081 0.000000112 18 6 -0.000000536 0.000000236 0.000000270 19 6 -0.000000328 0.000000247 0.000000357 20 6 -0.000000533 0.000000126 0.000000019 21 6 -0.000000078 -0.000000008 -0.000000017 22 6 0.000000083 0.000000065 -0.000000047 23 6 0.000000301 -0.000000119 -0.000000055 24 6 0.000000293 -0.000000159 -0.000000014 25 6 0.000000429 -0.000000287 0.000000109 26 6 0.000000596 -0.000000348 -0.000000011 27 6 0.000000691 -0.000000416 0.000000164 28 6 0.000000673 -0.000000412 0.000000236 29 6 0.000000527 -0.000000331 0.000000211 30 6 0.000000418 -0.000000295 0.000000169 31 6 0.000000798 -0.000000551 0.000000194 32 1 -0.000000667 0.000000457 -0.000000325 33 1 -0.000000290 0.000000308 -0.000000401 34 1 -0.000000360 0.000000207 0.000000060 35 1 -0.000000639 0.000000235 0.000000389 36 1 -0.000000058 0.000000026 0.000000001 37 1 0.000000397 -0.000000175 -0.000000128 38 1 0.000000594 -0.000000288 -0.000000014 39 1 0.000000801 -0.000000447 0.000000071 40 1 0.000000525 -0.000000396 0.000000305 41 1 0.000000311 -0.000000240 0.000000199 42 1 -0.000000205 0.000000163 -0.000000206 43 1 -0.000000158 0.000000177 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000884 RMS 0.000000335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000031 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 DE= 3.46D-11 DEPred=-5.18D-12 R=-6.67D+00 Trust test=-6.67D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00086 0.00357 0.00421 0.00447 0.00863 Eigenvalues --- 0.01224 0.01470 0.01491 0.01623 0.01739 Eigenvalues --- 0.01762 0.01838 0.01960 0.02004 0.02016 Eigenvalues --- 0.02019 0.02058 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02142 0.02161 0.02172 0.02252 Eigenvalues --- 0.02314 0.02327 0.02414 0.02443 0.02453 Eigenvalues --- 0.02605 0.03855 0.04497 0.04619 0.04955 Eigenvalues --- 0.05514 0.06291 0.06366 0.07089 0.07693 Eigenvalues --- 0.07841 0.08018 0.09520 0.12708 0.13137 Eigenvalues --- 0.15312 0.15506 0.15772 0.15878 0.15995 Eigenvalues --- 0.15998 0.16007 0.16009 0.16025 0.16186 Eigenvalues --- 0.16294 0.17292 0.19128 0.19834 0.22042 Eigenvalues --- 0.22643 0.22814 0.23067 0.23235 0.23755 Eigenvalues --- 0.23959 0.24304 0.24460 0.24595 0.24917 Eigenvalues --- 0.25052 0.25158 0.25506 0.25782 0.26052 Eigenvalues --- 0.26420 0.28251 0.31235 0.32943 0.33708 Eigenvalues --- 0.34446 0.34749 0.35064 0.35175 0.35318 Eigenvalues --- 0.35383 0.35404 0.35482 0.35575 0.35689 Eigenvalues --- 0.35964 0.35995 0.36495 0.36785 0.39183 Eigenvalues --- 0.39336 0.39927 0.40501 0.41894 0.41942 Eigenvalues --- 0.42267 0.43149 0.44185 0.44350 0.44997 Eigenvalues --- 0.45136 0.45920 0.46119 0.46162 0.48433 Eigenvalues --- 0.49137 0.49855 0.50668 0.50993 0.51117 Eigenvalues --- 0.52337 0.53241 0.54291 0.54786 0.56420 Eigenvalues --- 0.58762 0.64761 1.25612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.23272510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.58469461D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 -0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 -0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03707 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00001 -0.00001 3.13372 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00001 0.00001 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91756 0.00000 0.00000 0.00001 0.00001 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25802 0.00000 0.00000 0.00001 0.00001 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00001 0.00001 0.00490 D79 -3.08540 0.00000 0.00000 0.00007 0.00007 -3.08533 D80 0.05601 0.00000 0.00000 0.00007 0.00007 0.05608 D81 0.06651 0.00000 0.00000 0.00007 0.00007 0.06659 D82 -3.07527 0.00000 0.00000 0.00007 0.00007 -3.07519 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00001 0.00001 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00001 -0.00001 3.13561 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.054068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176947 5.324438 7.730518 2 9 0 -0.345252 7.440256 1.384814 3 9 0 2.915208 10.183506 4.809109 4 8 0 2.686207 5.923074 5.016023 5 1 0 1.735571 5.738103 4.988322 6 7 0 5.237212 6.058936 1.638490 7 7 0 4.965538 8.136525 2.516591 8 7 0 4.761333 7.181329 3.468198 9 7 0 1.864877 7.709847 8.758799 10 7 0 -0.067459 9.173209 15.990911 11 6 0 5.246104 7.410399 1.445892 12 6 0 4.925248 5.954674 2.919462 13 6 0 4.394419 7.546033 4.821062 14 6 0 2.881237 7.326785 5.120911 15 6 0 1.987801 8.114020 4.088867 16 6 0 1.181341 7.416935 3.179035 17 6 0 0.431729 8.130418 2.250210 18 6 0 0.407736 9.530777 2.237847 19 6 0 1.238088 10.190915 3.119454 20 6 0 2.023812 9.509813 4.007008 21 6 0 2.526955 7.837113 6.468036 22 6 0 2.183641 7.112162 7.598608 23 6 0 1.746367 5.482863 9.371887 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077185 6.425038 12.171950 27 6 0 0.734211 6.899689 13.431092 28 6 0 0.574092 8.280095 13.638616 29 6 0 0.763063 9.173588 12.570387 30 6 0 1.105549 8.688933 11.315390 31 6 0 0.220107 8.773631 14.936601 32 1 0 5.471138 7.870670 0.493741 33 1 0 4.806389 5.042276 3.484523 34 1 0 1.164847 6.335420 3.135099 35 1 0 -0.299283 10.040443 1.586039 36 1 0 2.527815 8.913273 6.597167 37 1 0 1.593135 4.604663 9.982462 38 1 0 1.200903 5.356294 12.036553 39 1 0 0.591020 6.210125 14.255383 40 1 0 0.640025 10.238923 12.730604 41 1 0 1.252163 9.372721 10.488036 42 1 0 4.647679 8.595005 4.955577 43 1 0 4.965727 6.936637 5.525703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148855 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825986 4.967622 4.271596 0.000000 5 H 2.808126 4.495822 4.602746 0.968861 0.000000 6 N 6.856932 5.756414 5.697070 4.234833 4.856521 7 N 6.547450 5.474505 3.694540 4.042508 4.721713 8 N 5.319254 5.521299 3.770847 2.878388 3.680885 9 N 2.616281 7.702791 4.777262 4.227944 4.256876 10 N 9.385333 14.711164 11.616785 11.772604 11.666526 11 C 7.298458 5.591770 4.943119 4.638000 5.260155 12 C 5.576434 5.686851 5.049163 3.067551 3.808034 13 C 4.279906 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107424 2.355898 3.649295 2.805489 2.529658 17 C 6.399460 1.352381 4.114705 4.195803 3.862697 18 C 7.140927 2.380112 3.650323 5.091681 4.869562 19 C 6.769488 3.616913 2.380698 4.889631 4.854657 20 C 5.604047 4.095294 1.375433 3.784386 3.907923 21 C 2.833708 5.852026 2.899713 2.407747 2.687320 22 C 1.792596 6.716709 4.213033 2.887256 2.983690 23 C 1.704285 8.485257 6.654410 4.477793 4.391003 24 C 2.575613 8.616097 6.109847 4.933609 4.885112 25 C 4.012640 9.845491 7.107092 6.396307 6.324686 26 C 4.706072 10.927776 8.468520 7.351749 7.246369 27 C 6.087647 12.106621 9.480443 8.693529 8.580931 28 C 6.797843 12.316906 9.330808 9.185079 9.090564 29 C 6.343450 11.373207 8.117210 8.445871 8.380695 30 C 5.031801 10.113375 6.916668 7.059070 7.009716 31 C 8.225192 13.628956 10.574375 10.612501 10.510914 32 H 8.349008 5.899971 5.523078 5.656855 6.221219 33 H 5.002205 6.057928 5.635898 2.759795 3.489343 34 H 4.812932 2.562139 4.546849 2.454067 2.029027 35 H 8.131853 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258373 7.722367 5.253430 5.123125 38 H 4.415383 10.963258 8.858711 7.198278 7.078786 39 H 6.772996 12.963077 10.508173 9.478290 9.349397 40 H 7.177405 11.727329 8.241942 9.073487 9.022224 41 H 4.984749 9.442182 5.972713 6.625667 6.609916 42 H 4.949892 6.246051 2.355046 3.315154 4.079625 43 H 3.903548 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049655 6.982930 6.054688 0.000000 10 N 15.615063 14.420924 13.568461 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822343 14.357885 13 C 3.612551 2.446517 1.448404 4.683075 12.137610 14 C 4.391505 3.432561 2.507464 3.796571 11.413193 15 C 4.559209 3.367415 2.991258 4.689001 12.124546 16 C 4.546155 3.908554 3.599370 5.629102 12.991850 17 C 5.268577 4.541632 4.596709 6.677763 13.789251 18 C 5.978022 4.774432 5.097792 6.925450 13.765915 19 C 5.937970 4.298587 4.646771 6.192800 12.977464 20 C 5.276776 3.572257 3.634030 5.083764 12.169660 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779129 5.883466 4.869247 1.343458 8.930067 23 C 8.504310 8.024965 6.843124 2.312873 7.792310 24 C 8.910693 8.072547 7.028156 1.347992 6.880270 25 C 10.333883 9.380046 8.391952 2.446206 5.404211 26 C 11.331091 10.548669 9.481572 3.731058 4.842222 27 C 12.651061 11.771161 10.749711 4.874945 3.516282 28 C 13.064504 11.958463 11.053401 5.079756 2.596638 29 C 12.215787 10.946009 10.139285 4.229035 3.519907 30 C 10.845732 9.624112 8.787266 2.841011 4.844684 31 C 14.469992 13.310960 12.437138 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602001 14.043815 34 H 4.347463 4.251092 3.709613 5.831389 13.222841 35 H 6.819671 5.675313 6.109573 7.846256 14.432815 36 H 6.330603 4.816319 4.216476 2.561323 9.749125 37 H 9.220416 8.921120 7.688453 3.348636 7.728560 38 H 11.176100 10.608102 9.456433 4.089468 5.640437 39 H 13.446039 12.674647 11.605952 5.838178 3.496500 40 H 12.713827 11.289650 10.588966 4.865359 3.502268 41 H 10.255547 8.880386 8.148287 2.476051 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014385 43 H 3.994307 3.239519 2.082060 4.545991 11.826064 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418838 4.027707 3.610650 2.582374 1.401463 17 C 4.933920 5.037209 4.759590 3.858346 2.408793 18 C 5.341630 5.801813 5.148384 4.391793 2.816040 19 C 5.157158 5.619687 4.455704 3.861218 2.411498 20 C 4.620609 4.715942 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545322 3.576387 2.582961 3.655182 23 C 8.876089 7.208445 5.654985 4.770616 5.906909 24 C 9.076188 7.634022 5.697122 4.821063 5.816158 25 C 10.439633 9.060365 7.015972 6.190125 7.090584 26 C 11.549855 10.031818 8.142249 7.333819 8.307714 27 C 12.816514 11.355713 9.378033 8.593675 9.503855 28 C 13.086122 11.800017 9.637582 8.875979 9.655250 29 C 12.122743 10.992068 8.711356 7.961912 8.634747 30 C 10.778953 9.620700 7.368797 6.586356 7.302843 31 C 14.460922 13.209712 11.011630 10.272426 11.010593 32 H 1.081240 3.138974 4.471065 5.330488 5.011765 33 H 3.155530 1.079764 2.867901 3.406312 4.212515 34 H 4.545950 3.785774 3.839035 2.805753 2.179528 35 H 6.139063 6.765150 6.222403 5.474939 3.899488 36 H 6.015260 5.294006 2.916865 2.195718 2.687375 37 H 9.699967 7.925369 6.568020 5.718726 6.870648 38 H 11.521506 9.866618 8.188822 7.384610 8.449259 39 H 13.681869 12.138942 10.259479 9.483175 10.437139 40 H 12.512443 11.531540 9.160130 8.450503 9.000629 41 H 10.077829 9.080633 6.732395 5.970407 6.563143 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542040 5.719388 6.143395 5.516848 4.321327 23 C 6.512396 7.710778 8.310961 7.843278 6.713809 24 C 6.611919 7.705114 8.076172 7.444845 6.350596 25 C 7.918787 8.923532 9.173253 8.481612 7.461718 26 C 9.048051 10.087906 10.429773 9.805886 8.779420 27 C 10.274831 11.252480 11.502954 10.835864 9.863528 28 C 10.512689 11.390279 11.470371 10.711904 9.817421 29 C 9.563383 10.378056 10.344816 9.517392 8.662217 30 C 8.235533 9.107330 9.143163 8.333479 7.411443 31 C 11.874551 12.704449 12.722689 11.945290 11.101861 32 H 5.081243 5.343060 5.606773 5.495145 5.187860 33 H 4.344341 5.495252 6.406949 6.274913 5.289103 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373267 8.577151 9.254773 8.856249 7.742869 38 H 9.094078 10.200975 10.680359 10.143451 9.077582 39 H 11.157525 12.158827 12.469222 11.843745 10.861401 40 H 9.974423 10.692419 10.519190 9.629859 8.862707 41 H 7.566479 8.371272 8.294796 7.413881 6.528243 42 H 4.069331 5.030813 5.122386 4.188506 2.936211 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052307 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122776 4.178870 3.803517 2.488645 1.405704 31 C 8.826959 7.775736 6.642640 5.716691 4.240630 32 H 6.660446 7.865247 9.919527 10.075919 11.420019 33 H 4.680629 5.299900 6.649730 7.247976 8.695846 34 H 3.901139 4.643726 6.321593 6.648673 8.021573 35 H 6.056085 7.133773 9.250710 8.982393 10.017962 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238691 4.872802 2.722866 2.752466 2.168749 39 H 8.187656 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926641 4.637591 3.412105 41 H 4.488160 3.785045 4.076889 2.677504 2.150975 42 H 2.712823 3.905883 6.132441 5.934984 7.127302 43 H 2.765223 3.473866 5.222152 5.384243 6.697781 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560941 13.811457 14.033404 13.027239 11.697692 33 H 9.554600 10.907193 11.467407 10.768898 9.397702 34 H 9.037721 10.320433 10.698347 9.861100 8.512326 35 H 11.270639 12.297875 12.211724 11.069594 9.922721 36 H 6.274858 7.346705 7.334845 6.233898 4.933031 37 H 2.893757 4.230597 5.283438 5.316151 4.323852 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338659 9.488082 9.596273 8.567984 7.280297 43 H 7.717194 8.966731 9.322590 8.502583 7.175792 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888254 4.169710 0.000000 34 H 12.087715 5.279953 3.880096 0.000000 35 H 13.420584 6.260893 7.392821 4.274395 0.000000 36 H 8.653969 6.855798 5.464894 4.526468 5.862968 37 H 6.618836 10.758324 7.262212 7.075686 10.179826 38 H 4.588075 12.561588 9.286299 8.955215 11.550110 39 H 2.678282 14.695433 11.625173 11.135785 13.265604 40 H 2.681387 13.367463 11.395338 10.372390 11.185839 41 H 4.605842 10.951796 8.968526 7.956035 9.060815 42 H 10.920446 4.594641 3.848516 4.533209 6.157557 43 H 10.698619 5.142810 2.789338 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633228 2.222180 0.000000 39 H 8.349040 4.673286 2.454424 0.000000 40 H 6.552873 6.340787 4.963502 4.307965 0.000000 41 H 4.120345 4.806895 4.304907 4.963067 2.480752 42 H 2.699988 7.107928 8.515266 10.422598 8.900270 43 H 3.316404 6.056004 7.685217 9.791486 9.029251 41 42 43 41 H 0.000000 42 H 6.537773 0.000000 43 H 6.659565 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876661119 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000064 0.000037 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3255 1114. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 946 576. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000000042 -0.000000128 2 9 -0.000000566 0.000000245 0.000000236 3 9 -0.000000317 0.000000111 0.000000058 4 8 -0.000000162 0.000000133 -0.000000143 5 1 -0.000000135 0.000000106 -0.000000066 6 7 -0.000000482 0.000000373 -0.000000408 7 7 -0.000000473 0.000000338 -0.000000265 8 7 -0.000000321 0.000000263 -0.000000305 9 7 0.000000182 -0.000000122 0.000000025 10 7 0.000000902 -0.000000579 0.000000316 11 6 -0.000000572 0.000000394 -0.000000313 12 6 -0.000000388 0.000000307 -0.000000381 13 6 -0.000000241 0.000000167 -0.000000234 14 6 -0.000000166 0.000000121 -0.000000090 15 6 -0.000000303 0.000000157 0.000000062 16 6 -0.000000359 0.000000201 0.000000110 17 6 -0.000000503 0.000000208 0.000000198 18 6 -0.000000534 0.000000227 0.000000296 19 6 -0.000000459 0.000000212 0.000000251 20 6 -0.000000289 0.000000167 0.000000143 21 6 -0.000000056 0.000000049 -0.000000054 22 6 0.000000064 -0.000000049 -0.000000002 23 6 0.000000307 -0.000000133 -0.000000094 24 6 0.000000321 -0.000000175 0.000000044 25 6 0.000000434 -0.000000254 0.000000064 26 6 0.000000578 -0.000000328 -0.000000001 27 6 0.000000681 -0.000000442 0.000000114 28 6 0.000000684 -0.000000434 0.000000188 29 6 0.000000553 -0.000000332 0.000000216 30 6 0.000000443 -0.000000325 0.000000146 31 6 0.000000761 -0.000000486 0.000000340 32 1 -0.000000667 0.000000453 -0.000000322 33 1 -0.000000288 0.000000261 -0.000000410 34 1 -0.000000363 0.000000183 0.000000033 35 1 -0.000000618 0.000000238 0.000000392 36 1 -0.000000064 0.000000030 0.000000044 37 1 0.000000398 -0.000000197 -0.000000119 38 1 0.000000571 -0.000000316 -0.000000026 39 1 0.000000785 -0.000000462 0.000000093 40 1 0.000000531 -0.000000367 0.000000318 41 1 0.000000326 -0.000000227 0.000000196 42 1 -0.000000221 0.000000177 -0.000000196 43 1 -0.000000120 0.000000146 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000902 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000013 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 84 DE= -2.64D-11 DEPred=-1.05D-11 R= 2.50D+00 Trust test= 2.50D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00084 0.00366 0.00412 0.00444 0.00871 Eigenvalues --- 0.01223 0.01470 0.01492 0.01622 0.01739 Eigenvalues --- 0.01763 0.01840 0.01960 0.02011 0.02018 Eigenvalues --- 0.02025 0.02060 0.02084 0.02089 0.02127 Eigenvalues --- 0.02136 0.02140 0.02161 0.02173 0.02252 Eigenvalues --- 0.02306 0.02326 0.02414 0.02443 0.02454 Eigenvalues --- 0.02603 0.03850 0.04503 0.04619 0.04956 Eigenvalues --- 0.05513 0.06329 0.06378 0.07102 0.07698 Eigenvalues --- 0.07837 0.08018 0.09537 0.12704 0.13108 Eigenvalues --- 0.15313 0.15507 0.15799 0.15881 0.15995 Eigenvalues --- 0.16000 0.16007 0.16008 0.16028 0.16184 Eigenvalues --- 0.16293 0.17268 0.19122 0.19844 0.22046 Eigenvalues --- 0.22710 0.22832 0.23098 0.23225 0.23762 Eigenvalues --- 0.23956 0.24304 0.24477 0.24591 0.24914 Eigenvalues --- 0.25051 0.25172 0.25502 0.25782 0.26031 Eigenvalues --- 0.26461 0.28249 0.31287 0.32991 0.33691 Eigenvalues --- 0.34446 0.34756 0.35066 0.35172 0.35321 Eigenvalues --- 0.35380 0.35403 0.35477 0.35576 0.35692 Eigenvalues --- 0.35961 0.35994 0.36554 0.36795 0.39209 Eigenvalues --- 0.39357 0.39918 0.40429 0.41878 0.41951 Eigenvalues --- 0.42239 0.43155 0.44190 0.44382 0.45021 Eigenvalues --- 0.45122 0.45918 0.46116 0.46165 0.48417 Eigenvalues --- 0.49127 0.49857 0.50679 0.51019 0.51121 Eigenvalues --- 0.52343 0.53211 0.54291 0.54781 0.56477 Eigenvalues --- 0.58798 0.64820 1.25598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.05834127D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.44877248D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 -0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68544 R7 2.57975 0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 -0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79791 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06636 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91755 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25803 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 0.00000 0.00000 -0.00000 -0.00000 3.05728 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 -0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08533 -0.00000 0.00000 -0.00004 -0.00004 -3.08537 D80 0.05608 -0.00000 0.00000 -0.00004 -0.00004 0.05603 D81 0.06659 -0.00000 0.00000 -0.00005 -0.00005 0.06654 D82 -3.07519 -0.00000 0.00000 -0.00004 -0.00004 -3.07524 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13395 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13561 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.761210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176959 5.324438 7.730521 2 9 0 -0.345255 7.440233 1.384822 3 9 0 2.915196 10.183506 4.809107 4 8 0 2.686220 5.923073 5.016026 5 1 0 1.735585 5.738096 4.988325 6 7 0 5.237214 6.058951 1.638485 7 7 0 4.965533 8.136538 2.516588 8 7 0 4.761335 7.181341 3.468195 9 7 0 1.864880 7.709846 8.758799 10 7 0 -0.067461 9.173214 15.990908 11 6 0 5.246100 7.410414 1.445888 12 6 0 4.925254 5.954686 2.919457 13 6 0 4.394422 7.546041 4.821060 14 6 0 2.881242 7.326785 5.120912 15 6 0 1.987799 8.114013 4.088869 16 6 0 1.181342 7.416922 3.179039 17 6 0 0.431724 8.130400 2.250216 18 6 0 0.407722 9.530759 2.237851 19 6 0 1.238071 10.190903 3.119455 20 6 0 2.023802 9.509807 4.007008 21 6 0 2.526959 7.837113 6.468037 22 6 0 2.183648 7.112162 7.598610 23 6 0 1.746376 5.482862 9.371889 24 6 0 1.628280 6.826752 9.749378 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077135 6.425036 12.171939 27 6 0 0.734161 6.899688 13.431080 28 6 0 0.574091 8.280098 13.638614 29 6 0 0.763110 9.173594 12.570397 30 6 0 1.105597 8.688937 11.315400 31 6 0 0.220105 8.773634 14.936599 32 1 0 5.471129 7.870687 0.493737 33 1 0 4.806401 5.042288 3.484518 34 1 0 1.164854 6.335408 3.135104 35 1 0 -0.299302 10.040420 1.586045 36 1 0 2.527815 8.913272 6.597167 37 1 0 1.593150 4.604662 9.982465 38 1 0 1.200811 5.356287 12.036533 39 1 0 0.590929 6.210121 14.255363 40 1 0 0.640110 10.238931 12.730621 41 1 0 1.252248 9.372727 10.488054 42 1 0 4.647677 8.595015 4.955574 43 1 0 4.965735 6.936649 5.525699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148850 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271596 0.000000 5 H 2.808125 4.495820 4.602746 0.968861 0.000000 6 N 6.856937 5.756409 5.697066 4.234834 4.856520 7 N 6.547453 5.474505 3.694537 4.042510 4.721713 8 N 5.319258 5.521298 3.770845 2.878389 3.680885 9 N 2.616280 7.702787 4.777262 4.227944 4.256876 10 N 9.385334 14.711157 11.616782 11.772604 11.666527 11 C 7.298461 5.591768 4.943116 4.638002 5.260154 12 C 5.576439 5.686846 5.049161 3.067552 3.808033 13 C 4.279910 5.855209 3.023983 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591203 3.634418 2.379413 2.479442 2.552962 16 C 5.107419 2.355898 3.649295 2.805489 2.529655 17 C 6.399455 1.352381 4.114705 4.195802 3.862695 18 C 7.140922 2.380112 3.650323 5.091681 4.869560 19 C 6.769484 3.616913 2.380698 4.889631 4.854655 20 C 5.604045 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687321 22 C 1.792596 6.716706 4.213033 2.887256 2.983690 23 C 1.704285 8.485249 6.654410 4.477793 4.391001 24 C 2.575613 8.616090 6.109847 4.933609 4.885112 25 C 4.012640 9.845483 7.107091 6.396307 6.324685 26 C 4.706072 10.927749 8.468522 7.351748 7.246361 27 C 6.087648 12.106596 9.480443 8.693529 8.580925 28 C 6.797844 12.316899 9.330806 9.185079 9.090564 29 C 6.343450 11.373218 8.117205 8.445872 8.380702 30 C 5.031802 10.113388 6.916663 7.059071 7.009724 31 C 8.225193 13.628949 10.574372 10.612501 10.510915 32 H 8.349011 5.899970 5.523074 5.656856 6.221218 33 H 5.002211 6.057922 5.635896 2.759795 3.489340 34 H 4.812928 2.562139 4.546849 2.454066 2.029024 35 H 8.131848 2.608366 4.554294 6.134384 5.850321 36 H 3.779858 6.131306 2.227267 3.386206 3.646608 37 H 2.435192 9.258365 7.722366 5.253429 5.123123 38 H 4.415384 10.963216 8.858716 7.198278 7.078771 39 H 6.772996 12.963041 10.508175 9.478290 9.349387 40 H 7.177405 11.727353 8.241934 9.073487 9.022235 41 H 4.984749 9.442213 5.972705 6.625668 6.609930 42 H 4.949894 6.246052 2.355047 3.315154 4.079625 43 H 3.903554 6.753301 3.906443 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982930 6.054689 0.000000 10 N 15.615066 14.420923 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822345 14.357888 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559206 3.367414 2.991256 4.688999 12.124543 16 C 4.546152 3.908554 3.599369 5.629099 12.991846 17 C 5.268572 4.541632 4.596707 6.677759 13.789245 18 C 5.978017 4.774431 5.097790 6.925446 13.765908 19 C 5.937966 4.298585 4.646769 6.192797 12.977458 20 C 5.276772 3.572255 3.634028 5.083762 12.169656 21 C 5.816521 4.652983 3.797568 2.387915 9.959983 22 C 6.779131 5.883467 4.869249 1.343458 8.930067 23 C 8.504315 8.024968 6.843128 2.312873 7.792312 24 C 8.910697 8.072549 7.028160 1.347992 6.880270 25 C 10.333887 9.380048 8.391955 2.446205 5.404211 26 C 11.331104 10.548681 9.481586 3.731059 4.842222 27 C 12.651073 11.771170 10.749723 4.874945 3.516282 28 C 13.064506 11.958463 11.053403 5.079756 2.596638 29 C 12.215781 10.946000 10.139277 4.229034 3.519907 30 C 10.845726 9.624102 8.787257 2.841009 4.844685 31 C 14.469994 13.310960 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508631 33 H 2.151057 3.246012 2.139590 6.602004 14.043820 34 H 4.347460 4.251093 3.709612 5.831386 13.222838 35 H 6.819666 5.675312 6.109572 7.846252 14.432806 36 H 6.330602 4.816317 4.216475 2.561322 9.749123 37 H 9.220421 8.921123 7.688457 3.348636 7.728563 38 H 11.176122 10.608123 9.456457 4.089470 5.640437 39 H 13.446056 12.674662 11.605970 5.838179 3.496500 40 H 12.713815 11.289633 10.588951 4.865357 3.502268 41 H 10.255532 8.880367 8.148268 2.476047 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014384 43 H 3.994307 3.239519 2.082060 4.545995 11.826068 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254048 3.828689 2.578862 1.575780 0.000000 16 C 4.418836 4.027703 3.610650 2.582374 1.401463 17 C 4.933917 5.037204 4.759590 3.858346 2.408793 18 C 5.341627 5.801809 5.148384 4.391793 2.816040 19 C 5.157154 5.619683 4.455704 3.861218 2.411498 20 C 4.620605 4.715938 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545324 3.576389 2.582961 3.655181 23 C 8.876092 7.208450 5.654989 4.770616 5.906906 24 C 9.076191 7.634026 5.697125 4.821063 5.816155 25 C 10.439635 9.060370 7.015976 6.190125 7.090581 26 C 11.549866 10.031832 8.142264 7.333821 8.307705 27 C 12.816524 11.355726 9.378045 8.593676 9.503847 28 C 13.086122 11.800021 9.637584 8.875979 9.655247 29 C 12.122735 10.992062 8.711347 7.961909 8.634749 30 C 10.778945 9.620694 7.368787 6.586353 7.302846 31 C 14.460923 13.209716 11.011632 10.272426 11.010590 32 H 1.081240 3.138974 4.471065 5.330487 5.011763 33 H 3.155530 1.079764 2.867901 3.406311 4.212512 34 H 4.545949 3.785770 3.839035 2.805753 2.179528 35 H 6.139060 6.765145 6.222403 5.474939 3.899487 36 H 6.015258 5.294005 2.916864 2.195718 2.687376 37 H 9.699971 7.925374 6.568024 5.718726 6.870645 38 H 11.521526 9.866642 8.188848 7.384614 8.449247 39 H 13.681884 12.138960 10.259498 9.483177 10.437128 40 H 12.512428 11.531528 9.160113 8.450499 9.000634 41 H 10.077812 9.080618 6.732374 5.970403 6.563152 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542037 5.719385 6.143392 5.516846 4.321326 23 C 6.512391 7.710771 8.310954 7.843274 6.713806 24 C 6.611914 7.705108 8.076166 7.444841 6.350593 25 C 7.918782 8.923525 9.173245 8.481607 7.461715 26 C 9.048035 10.087885 10.429752 9.805871 8.779412 27 C 10.274816 11.252460 11.502934 10.835850 9.863520 28 C 10.512685 11.390272 11.470363 10.711898 9.817417 29 C 9.563389 10.378064 10.344823 9.517395 8.662217 30 C 8.235540 9.107339 9.143171 8.333484 7.411445 31 C 11.874547 12.704442 12.722682 11.945283 11.101857 32 H 5.081242 5.343058 5.606770 5.495141 5.187856 33 H 4.344336 5.495247 6.406944 6.274909 5.289100 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886688 3.923042 2.705329 37 H 7.373262 8.577145 9.254767 8.856244 7.742867 38 H 9.094053 10.200942 10.680327 10.143430 9.077572 39 H 11.157504 12.158798 12.469193 11.843726 10.861391 40 H 9.974436 10.692438 10.519208 9.629869 8.862711 41 H 7.566498 8.371297 8.294821 7.413897 6.528249 42 H 4.069331 5.030814 5.122388 4.188508 2.936211 43 H 4.478739 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052309 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234857 4.283653 2.807575 29 C 6.491235 5.566515 4.981843 3.770189 2.428846 30 C 5.122773 4.178868 3.803518 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660445 7.865247 9.919530 10.075921 11.420020 33 H 4.680629 5.299902 6.649736 7.247982 8.695851 34 H 3.901139 4.643724 6.321588 6.648669 8.021568 35 H 6.056084 7.133770 9.250702 8.982386 10.017954 36 H 1.083879 2.089339 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238695 4.872805 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664785 3.412141 40 H 6.967703 6.204574 5.926643 4.637591 3.412105 41 H 4.488155 3.785043 4.076890 2.677504 2.150975 42 H 2.712822 3.905884 6.132445 5.934987 7.127304 43 H 2.765224 3.473870 5.222159 5.384250 6.697788 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560951 13.811465 14.033403 13.027230 11.697683 33 H 9.554616 10.907208 11.467412 10.768894 9.397697 34 H 9.037705 10.320418 10.698343 9.861107 8.512335 35 H 11.270614 12.297850 12.211715 11.069603 9.922731 36 H 6.274861 7.346706 7.334844 6.233893 4.933027 37 H 2.893757 4.230598 5.283440 5.316154 4.323856 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338675 9.488095 9.596273 8.567971 7.280284 43 H 7.717218 8.966752 9.322596 8.502573 7.175780 31 32 33 34 35 31 C 0.000000 32 H 15.394312 0.000000 33 H 12.888259 4.169710 0.000000 34 H 12.087712 5.279953 3.880091 0.000000 35 H 13.420575 6.260890 7.392816 4.274395 0.000000 36 H 8.653968 6.855796 5.464893 4.526469 5.862969 37 H 6.618839 10.758327 7.262218 7.075681 10.179818 38 H 4.588075 12.561607 9.286325 8.955189 11.550071 39 H 2.678282 14.695447 11.625194 11.135764 13.265569 40 H 2.681387 13.367448 11.395328 10.372405 11.185861 41 H 4.605842 10.951779 8.968513 7.956055 9.060844 42 H 10.920446 4.594640 3.848516 4.533209 6.157558 43 H 10.698624 5.142810 2.789339 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633234 2.222176 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552867 6.340791 4.963502 4.307965 0.000000 41 H 4.120336 4.806899 4.304907 4.963067 2.480752 42 H 2.699986 7.107931 8.515294 10.422619 8.900247 43 H 3.316404 6.056010 7.685256 9.791516 9.029230 41 42 43 41 H 0.000000 42 H 6.537744 0.000000 43 H 6.659537 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878529734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000039 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3360 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1969 1852. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000142 -0.000000075 -0.000000119 2 9 -0.000000541 0.000000270 0.000000272 3 9 -0.000000203 0.000000176 0.000000123 4 8 -0.000000211 0.000000090 -0.000000151 5 1 -0.000000081 0.000000110 -0.000000054 6 7 -0.000000507 0.000000373 -0.000000396 7 7 -0.000000444 0.000000275 -0.000000276 8 7 -0.000000371 0.000000276 -0.000000232 9 7 0.000000197 -0.000000134 0.000000028 10 7 0.000000894 -0.000000572 0.000000336 11 6 -0.000000557 0.000000440 -0.000000363 12 6 -0.000000339 0.000000297 -0.000000405 13 6 -0.000000230 0.000000142 -0.000000245 14 6 -0.000000150 0.000000186 -0.000000096 15 6 -0.000000293 0.000000111 0.000000081 16 6 -0.000000400 0.000000239 0.000000051 17 6 -0.000000500 0.000000210 0.000000185 18 6 -0.000000523 0.000000204 0.000000294 19 6 -0.000000455 0.000000196 0.000000229 20 6 -0.000000465 0.000000130 0.000000073 21 6 -0.000000057 -0.000000006 -0.000000038 22 6 0.000000080 0.000000016 -0.000000034 23 6 0.000000307 -0.000000147 -0.000000067 24 6 0.000000292 -0.000000177 0.000000008 25 6 0.000000436 -0.000000274 0.000000100 26 6 0.000000580 -0.000000334 0.000000022 27 6 0.000000690 -0.000000397 0.000000143 28 6 0.000000679 -0.000000432 0.000000211 29 6 0.000000527 -0.000000347 0.000000241 30 6 0.000000424 -0.000000291 0.000000168 31 6 0.000000790 -0.000000528 0.000000235 32 1 -0.000000667 0.000000454 -0.000000325 33 1 -0.000000290 0.000000273 -0.000000401 34 1 -0.000000358 0.000000210 0.000000046 35 1 -0.000000607 0.000000226 0.000000410 36 1 -0.000000062 0.000000039 0.000000023 37 1 0.000000395 -0.000000191 -0.000000115 38 1 0.000000590 -0.000000310 -0.000000023 39 1 0.000000796 -0.000000451 0.000000076 40 1 0.000000527 -0.000000384 0.000000308 41 1 0.000000316 -0.000000229 0.000000191 42 1 -0.000000211 0.000000173 -0.000000201 43 1 -0.000000139 0.000000163 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000894 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000017 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 85 DE= 4.05D-11 DEPred=-3.76D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00358 0.00420 0.00448 0.00863 Eigenvalues --- 0.01223 0.01470 0.01491 0.01623 0.01740 Eigenvalues --- 0.01762 0.01838 0.01959 0.02008 0.02018 Eigenvalues --- 0.02020 0.02058 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02142 0.02161 0.02172 0.02252 Eigenvalues --- 0.02314 0.02327 0.02414 0.02443 0.02453 Eigenvalues --- 0.02605 0.03854 0.04500 0.04619 0.04955 Eigenvalues --- 0.05514 0.06308 0.06361 0.07092 0.07699 Eigenvalues --- 0.07846 0.08018 0.09526 0.12707 0.13141 Eigenvalues --- 0.15309 0.15507 0.15782 0.15878 0.15995 Eigenvalues --- 0.15999 0.16007 0.16008 0.16027 0.16187 Eigenvalues --- 0.16293 0.17299 0.19134 0.19824 0.22043 Eigenvalues --- 0.22657 0.22818 0.23078 0.23226 0.23755 Eigenvalues --- 0.23960 0.24306 0.24468 0.24595 0.24917 Eigenvalues --- 0.25052 0.25162 0.25513 0.25782 0.26061 Eigenvalues --- 0.26448 0.28265 0.31247 0.32960 0.33710 Eigenvalues --- 0.34444 0.34752 0.35066 0.35178 0.35319 Eigenvalues --- 0.35381 0.35404 0.35480 0.35575 0.35692 Eigenvalues --- 0.35964 0.35994 0.36487 0.36791 0.39182 Eigenvalues --- 0.39350 0.39925 0.40440 0.41888 0.41952 Eigenvalues --- 0.42238 0.43106 0.44182 0.44380 0.45009 Eigenvalues --- 0.45124 0.45919 0.46114 0.46166 0.48425 Eigenvalues --- 0.49125 0.49874 0.50688 0.50996 0.51133 Eigenvalues --- 0.52347 0.53248 0.54295 0.54787 0.56482 Eigenvalues --- 0.58781 0.64776 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.78025465D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.70316170D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 -0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09034 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13372 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06636 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25803 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05728 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00000 0.00000 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08537 0.00000 0.00000 0.00004 0.00004 -3.08534 D80 0.05603 0.00000 0.00000 0.00004 0.00004 0.05607 D81 0.06654 0.00000 0.00000 0.00004 0.00004 0.06658 D82 -3.07524 0.00000 0.00000 0.00004 0.00004 -3.07520 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.954423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176949 5.324438 7.730519 2 9 0 -0.345253 7.440253 1.384816 3 9 0 2.915207 10.183506 4.809109 4 8 0 2.686210 5.923074 5.016024 5 1 0 1.735573 5.738102 4.988322 6 7 0 5.237212 6.058938 1.638489 7 7 0 4.965537 8.136526 2.516590 8 7 0 4.761333 7.181331 3.468198 9 7 0 1.864877 7.709847 8.758799 10 7 0 -0.067459 9.173210 15.990910 11 6 0 5.246103 7.410401 1.445891 12 6 0 4.925250 5.954675 2.919461 13 6 0 4.394420 7.546034 4.821062 14 6 0 2.881238 7.326785 5.120911 15 6 0 1.987801 8.114019 4.088868 16 6 0 1.181341 7.416933 3.179036 17 6 0 0.431728 8.130416 2.250212 18 6 0 0.407733 9.530775 2.237849 19 6 0 1.238085 10.190913 3.119455 20 6 0 2.023811 9.509812 4.007009 21 6 0 2.526956 7.837113 6.468036 22 6 0 2.183642 7.112162 7.598609 23 6 0 1.746368 5.482863 9.371887 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077178 6.425038 12.171948 27 6 0 0.734204 6.899689 13.431091 28 6 0 0.574091 8.280096 13.638615 29 6 0 0.763069 9.173589 12.570388 30 6 0 1.105556 8.688934 11.315391 31 6 0 0.220107 8.773631 14.936601 32 1 0 5.471135 7.870672 0.493740 33 1 0 4.806392 5.042278 3.484523 34 1 0 1.164848 6.335419 3.135100 35 1 0 -0.299287 10.040440 1.586042 36 1 0 2.527816 8.913273 6.597167 37 1 0 1.593137 4.604663 9.982462 38 1 0 1.200889 5.356293 12.036550 39 1 0 0.591007 6.210125 14.255380 40 1 0 0.640037 10.238924 12.730606 41 1 0 1.252175 9.372722 10.488038 42 1 0 4.647679 8.595007 4.955576 43 1 0 4.965728 6.936639 5.525702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148854 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825986 4.967622 4.271596 0.000000 5 H 2.808126 4.495821 4.602746 0.968861 0.000000 6 N 6.856933 5.756414 5.697070 4.234834 4.856521 7 N 6.547451 5.474504 3.694540 4.042508 4.721712 8 N 5.319255 5.521299 3.770846 2.878388 3.680885 9 N 2.616281 7.702790 4.777262 4.227944 4.256876 10 N 9.385333 14.711162 11.616784 11.772604 11.666526 11 C 7.298458 5.591769 4.943119 4.638000 5.260154 12 C 5.576435 5.686851 5.049163 3.067552 3.808034 13 C 4.279907 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591204 3.634418 2.379413 2.479442 2.552963 16 C 5.107423 2.355898 3.649295 2.805489 2.529657 17 C 6.399459 1.352381 4.114705 4.195803 3.862697 18 C 7.140925 2.380112 3.650323 5.091681 4.869562 19 C 6.769487 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716708 4.213033 2.887256 2.983690 23 C 1.704285 8.485255 6.654410 4.477793 4.391003 24 C 2.575613 8.616095 6.109847 4.933609 4.885112 25 C 4.012640 9.845489 7.107092 6.396307 6.324686 26 C 4.706072 10.927771 8.468520 7.351749 7.246368 27 C 6.087647 12.106616 9.480443 8.693529 8.580930 28 C 6.797843 12.316904 9.330808 9.185079 9.090564 29 C 6.343450 11.373208 8.117209 8.445871 8.380696 30 C 5.031801 10.113375 6.916667 7.059070 7.009717 31 C 8.225192 13.628954 10.574375 10.612501 10.510915 32 H 8.349008 5.899970 5.523077 5.656854 6.221218 33 H 5.002206 6.057929 5.635898 2.759796 3.489343 34 H 4.812931 2.562139 4.546849 2.454067 2.029026 35 H 8.131851 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258371 7.722366 5.253430 5.123125 38 H 4.415384 10.963251 8.858712 7.198278 7.078784 39 H 6.772996 12.963071 10.508173 9.478290 9.349396 40 H 7.177405 11.727331 8.241940 9.073487 9.022226 41 H 4.984748 9.442185 5.972711 6.625667 6.609918 42 H 4.949892 6.246051 2.355046 3.315154 4.079625 43 H 3.903549 6.753301 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982930 6.054688 0.000000 10 N 15.615064 14.420925 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822343 14.357886 13 C 3.612551 2.446517 1.448404 4.683075 12.137610 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559209 3.367414 2.991258 4.689000 12.124545 16 C 4.546155 3.908553 3.599370 5.629101 12.991849 17 C 5.268577 4.541631 4.596709 6.677762 13.789250 18 C 5.978022 4.774432 5.097792 6.925448 13.765913 19 C 5.937971 4.298587 4.646771 6.192799 12.977462 20 C 5.276776 3.572257 3.634030 5.083763 12.169659 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779130 5.883466 4.869247 1.343458 8.930067 23 C 8.504311 8.024965 6.843125 2.312873 7.792311 24 C 8.910694 8.072547 7.028157 1.347992 6.880270 25 C 10.333884 9.380047 8.391953 2.446206 5.404211 26 C 11.331094 10.548671 9.481575 3.731058 4.842222 27 C 12.651063 11.771162 10.749713 4.874945 3.516282 28 C 13.064504 11.958464 11.053401 5.079756 2.596638 29 C 12.215786 10.946008 10.139284 4.229035 3.519907 30 C 10.845732 9.624111 8.787265 2.841011 4.844685 31 C 14.469993 13.310961 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602002 14.043816 34 H 4.347463 4.251091 3.709613 5.831388 13.222840 35 H 6.819672 5.675313 6.109574 7.846255 14.432812 36 H 6.330603 4.816318 4.216476 2.561323 9.749125 37 H 9.220417 8.921120 7.688454 3.348636 7.728561 38 H 11.176103 10.608106 9.456436 4.089468 5.640437 39 H 13.446042 12.674649 11.605955 5.838178 3.496500 40 H 12.713826 11.289648 10.588964 4.865359 3.502268 41 H 10.255545 8.880384 8.148285 2.476050 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014385 43 H 3.994307 3.239519 2.082060 4.545992 11.826065 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418837 4.027707 3.610650 2.582374 1.401463 17 C 4.933919 5.037209 4.759590 3.858346 2.408793 18 C 5.341630 5.801813 5.148384 4.391793 2.816040 19 C 5.157157 5.619688 4.455705 3.861218 2.411498 20 C 4.620608 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576388 2.582961 3.655181 23 C 8.876089 7.208446 5.654985 4.770616 5.906908 24 C 9.076189 7.634023 5.697123 4.821063 5.816157 25 C 10.439633 9.060366 7.015973 6.190125 7.090584 26 C 11.549856 10.031820 8.142251 7.333819 8.307712 27 C 12.816516 11.355715 9.378035 8.593675 9.503853 28 C 13.086122 11.800018 9.637583 8.875979 9.655249 29 C 12.122742 10.992067 8.711355 7.961911 8.634747 30 C 10.778952 9.620700 7.368796 6.586355 7.302843 31 C 14.460923 13.209713 11.011631 10.272426 11.010592 32 H 1.081240 3.138974 4.471065 5.330487 5.011765 33 H 3.155530 1.079764 2.867901 3.406312 4.212515 34 H 4.545949 3.785774 3.839035 2.805753 2.179528 35 H 6.139063 6.765150 6.222403 5.474939 3.899488 36 H 6.015260 5.294006 2.916865 2.195718 2.687375 37 H 9.699968 7.925370 6.568021 5.718726 6.870647 38 H 11.521509 9.866622 8.188826 7.384611 8.449257 39 H 13.681871 12.138945 10.259482 9.483176 10.437137 40 H 12.512441 11.531539 9.160127 8.450502 9.000629 41 H 10.077826 9.080632 6.732393 5.970406 6.563144 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542039 5.719387 6.143394 5.516847 4.321326 23 C 6.512395 7.710776 8.310959 7.843277 6.713808 24 C 6.611918 7.705112 8.076170 7.444844 6.350595 25 C 7.918786 8.923530 9.173250 8.481610 7.461717 26 C 9.048048 10.087902 10.429769 9.805883 8.779418 27 C 10.274828 11.252477 11.502950 10.835861 9.863526 28 C 10.512688 11.390277 11.470368 10.711902 9.817420 29 C 9.563383 10.378056 10.344816 9.517391 8.662216 30 C 8.235533 9.107330 9.143163 8.333479 7.411443 31 C 11.874550 12.704447 12.722687 11.945288 11.101860 32 H 5.081243 5.343059 5.606773 5.495145 5.187860 33 H 4.344342 5.495253 6.406950 6.274913 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373266 8.577150 9.254772 8.856248 7.742869 38 H 9.094074 10.200970 10.680353 10.143447 9.077580 39 H 11.157522 12.158822 12.469217 11.843742 10.861399 40 H 9.974424 10.692421 10.519191 9.629859 8.862707 41 H 7.566481 8.371275 8.294799 7.413882 6.528243 42 H 4.069331 5.030813 5.122387 4.188507 2.936211 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178870 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642640 5.716692 4.240630 32 H 6.660446 7.865247 9.919527 10.075920 11.420019 33 H 4.680629 5.299900 6.649731 7.247977 8.695847 34 H 3.901139 4.643725 6.321592 6.648672 8.021572 35 H 6.056085 7.133772 9.250708 8.982390 10.017960 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238691 4.872803 2.722866 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926642 4.637591 3.412105 41 H 4.488159 3.785045 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132442 5.934985 7.127302 43 H 2.765223 3.473867 5.222153 5.384245 6.697783 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560942 13.811458 14.033404 13.027238 11.697691 33 H 9.554603 10.907195 11.467408 10.768897 9.397701 34 H 9.037718 10.320430 10.698346 9.861101 8.512327 35 H 11.270634 12.297870 12.211721 11.069593 9.922721 36 H 6.274859 7.346705 7.334845 6.233897 4.933031 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338661 9.488084 9.596273 8.567982 7.280296 43 H 7.717198 8.966735 9.322592 8.502582 7.175790 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888255 4.169710 0.000000 34 H 12.087714 5.279952 3.880097 0.000000 35 H 13.420581 6.260893 7.392821 4.274395 0.000000 36 H 8.653969 6.855798 5.464894 4.526468 5.862967 37 H 6.618837 10.758324 7.262213 7.075685 10.179824 38 H 4.588075 12.561591 9.286303 8.955211 11.550103 39 H 2.678282 14.695436 11.625176 11.135782 13.265597 40 H 2.681387 13.367461 11.395337 10.372392 11.185841 41 H 4.605842 10.951793 8.968525 7.956037 9.060818 42 H 10.920447 4.594641 3.848516 4.533209 6.157557 43 H 10.698621 5.142810 2.789338 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633229 2.222180 0.000000 39 H 8.349040 4.673286 2.454423 0.000000 40 H 6.552872 6.340788 4.963503 4.307965 0.000000 41 H 4.120344 4.806896 4.304907 4.963067 2.480752 42 H 2.699988 7.107929 8.515270 10.422601 8.900267 43 H 3.316404 6.056005 7.685223 9.791491 9.029249 41 42 43 41 H 0.000000 42 H 6.537769 0.000000 43 H 6.659561 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876896398 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2926 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1754 551. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000000043 -0.000000137 2 9 -0.000000568 0.000000245 0.000000242 3 9 -0.000000273 0.000000153 0.000000094 4 8 -0.000000152 0.000000140 -0.000000149 5 1 -0.000000153 0.000000096 -0.000000063 6 7 -0.000000487 0.000000396 -0.000000420 7 7 -0.000000481 0.000000325 -0.000000240 8 7 -0.000000326 0.000000290 -0.000000309 9 7 0.000000185 -0.000000101 0.000000025 10 7 0.000000894 -0.000000579 0.000000316 11 6 -0.000000561 0.000000368 -0.000000316 12 6 -0.000000389 0.000000303 -0.000000369 13 6 -0.000000223 0.000000174 -0.000000249 14 6 -0.000000162 0.000000121 -0.000000100 15 6 -0.000000302 0.000000128 0.000000053 16 6 -0.000000363 0.000000186 0.000000111 17 6 -0.000000492 0.000000238 0.000000210 18 6 -0.000000532 0.000000235 0.000000298 19 6 -0.000000481 0.000000192 0.000000224 20 6 -0.000000340 0.000000145 0.000000108 21 6 -0.000000056 0.000000054 -0.000000037 22 6 0.000000070 -0.000000058 -0.000000007 23 6 0.000000307 -0.000000152 -0.000000081 24 6 0.000000325 -0.000000185 0.000000020 25 6 0.000000431 -0.000000259 0.000000075 26 6 0.000000571 -0.000000332 0.000000032 27 6 0.000000679 -0.000000428 0.000000105 28 6 0.000000671 -0.000000426 0.000000210 29 6 0.000000554 -0.000000348 0.000000229 30 6 0.000000435 -0.000000291 0.000000158 31 6 0.000000789 -0.000000503 0.000000290 32 1 -0.000000668 0.000000454 -0.000000318 33 1 -0.000000286 0.000000256 -0.000000417 34 1 -0.000000357 0.000000189 0.000000032 35 1 -0.000000605 0.000000236 0.000000400 36 1 -0.000000067 0.000000029 0.000000045 37 1 0.000000394 -0.000000191 -0.000000115 38 1 0.000000574 -0.000000318 -0.000000030 39 1 0.000000785 -0.000000462 0.000000085 40 1 0.000000534 -0.000000368 0.000000312 41 1 0.000000328 -0.000000228 0.000000198 42 1 -0.000000228 0.000000173 -0.000000195 43 1 -0.000000121 0.000000149 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000894 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000012 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 86 DE= -2.73D-11 DEPred=-2.95D-12 R= 9.24D+00 Trust test= 9.24D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00371 0.00411 0.00444 0.00872 Eigenvalues --- 0.01222 0.01471 0.01492 0.01622 0.01740 Eigenvalues --- 0.01763 0.01841 0.01960 0.02011 0.02018 Eigenvalues --- 0.02026 0.02061 0.02084 0.02089 0.02127 Eigenvalues --- 0.02136 0.02140 0.02161 0.02173 0.02253 Eigenvalues --- 0.02305 0.02328 0.02415 0.02444 0.02455 Eigenvalues --- 0.02605 0.03847 0.04507 0.04620 0.04957 Eigenvalues --- 0.05515 0.06328 0.06387 0.07105 0.07708 Eigenvalues --- 0.07852 0.08019 0.09538 0.12705 0.13122 Eigenvalues --- 0.15306 0.15512 0.15798 0.15879 0.15995 Eigenvalues --- 0.16001 0.16007 0.16009 0.16029 0.16187 Eigenvalues --- 0.16294 0.17272 0.19134 0.19863 0.22045 Eigenvalues --- 0.22703 0.22831 0.23094 0.23212 0.23759 Eigenvalues --- 0.23957 0.24308 0.24484 0.24595 0.24915 Eigenvalues --- 0.25051 0.25168 0.25507 0.25782 0.26040 Eigenvalues --- 0.26473 0.28261 0.31282 0.32997 0.33702 Eigenvalues --- 0.34446 0.34757 0.35064 0.35179 0.35322 Eigenvalues --- 0.35379 0.35404 0.35478 0.35576 0.35696 Eigenvalues --- 0.35963 0.35994 0.36551 0.36811 0.39217 Eigenvalues --- 0.39362 0.39926 0.40402 0.41881 0.41955 Eigenvalues --- 0.42215 0.43103 0.44179 0.44397 0.45022 Eigenvalues --- 0.45118 0.45915 0.46114 0.46168 0.48443 Eigenvalues --- 0.49127 0.49870 0.50688 0.50972 0.51164 Eigenvalues --- 0.52354 0.53255 0.54282 0.54785 0.56452 Eigenvalues --- 0.58802 0.64820 1.25586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.56718975D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.16333627D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13372 -0.00000 0.00000 0.00001 0.00001 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91756 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08534 -0.00000 0.00000 -0.00005 -0.00005 -3.08539 D80 0.05607 -0.00000 0.00000 -0.00005 -0.00005 0.05602 D81 0.06658 -0.00000 0.00000 -0.00005 -0.00005 0.06653 D82 -3.07520 -0.00000 0.00000 -0.00005 -0.00005 -3.07525 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00001 -0.00001 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.990628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176963 5.324438 7.730522 2 9 0 -0.345255 7.440225 1.384824 3 9 0 2.915191 10.183506 4.809106 4 8 0 2.686224 5.923073 5.016027 5 1 0 1.735589 5.738094 4.988325 6 7 0 5.237215 6.058956 1.638483 7 7 0 4.965532 8.136542 2.516588 8 7 0 4.761335 7.181345 3.468194 9 7 0 1.864881 7.709846 8.758800 10 7 0 -0.067461 9.173215 15.990908 11 6 0 5.246099 7.410419 1.445887 12 6 0 4.925255 5.954690 2.919456 13 6 0 4.394423 7.546044 4.821060 14 6 0 2.881243 7.326785 5.120913 15 6 0 1.987798 8.114011 4.088870 16 6 0 1.181342 7.416918 3.179040 17 6 0 0.431722 8.130395 2.250217 18 6 0 0.407717 9.530753 2.237852 19 6 0 1.238066 10.190899 3.119455 20 6 0 2.023798 9.509805 4.007009 21 6 0 2.526960 7.837113 6.468037 22 6 0 2.183649 7.112161 7.598611 23 6 0 1.746379 5.482862 9.371889 24 6 0 1.628281 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077120 6.425035 12.171935 27 6 0 0.734145 6.899687 13.431077 28 6 0 0.574090 8.280099 13.638614 29 6 0 0.763126 9.173595 12.570400 30 6 0 1.105612 8.688938 11.315403 31 6 0 0.220105 8.773636 14.936599 32 1 0 5.471127 7.870692 0.493736 33 1 0 4.806403 5.042291 3.484516 34 1 0 1.164857 6.335404 3.135105 35 1 0 -0.299308 10.040412 1.586045 36 1 0 2.527815 8.913272 6.597167 37 1 0 1.593154 4.604661 9.982466 38 1 0 1.200781 5.356285 12.036527 39 1 0 0.590901 6.210120 14.255356 40 1 0 0.640138 10.238934 12.730627 41 1 0 1.252276 9.372729 10.488060 42 1 0 4.647675 8.595019 4.955574 43 1 0 4.965737 6.936653 5.525698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148848 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495819 4.602746 0.968861 0.000000 6 N 6.856938 5.756407 5.697066 4.234835 4.856519 7 N 6.547455 5.474506 3.694537 4.042511 4.721713 8 N 5.319260 5.521297 3.770845 2.878389 3.680885 9 N 2.616280 7.702786 4.777261 4.227944 4.256877 10 N 9.385334 14.711156 11.616780 11.772604 11.666528 11 C 7.298463 5.591767 4.943115 4.638002 5.260154 12 C 5.576440 5.686844 5.049160 3.067552 3.808032 13 C 4.279911 5.855209 3.023984 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552961 16 C 5.107419 2.355898 3.649295 2.805489 2.529655 17 C 6.399454 1.352381 4.114705 4.195802 3.862694 18 C 7.140921 2.380112 3.650323 5.091681 4.869560 19 C 6.769484 3.616913 2.380698 4.889631 4.854655 20 C 5.604044 4.095294 1.375433 3.784386 3.907921 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716706 4.213033 2.887256 2.983690 23 C 1.704285 8.485247 6.654410 4.477793 4.391001 24 C 2.575613 8.616088 6.109847 4.933609 4.885112 25 C 4.012640 9.845482 7.107091 6.396307 6.324686 26 C 4.706073 10.927742 8.468522 7.351748 7.246359 27 C 6.087648 12.106589 9.480443 8.693529 8.580923 28 C 6.797844 12.316898 9.330805 9.185079 9.090564 29 C 6.343451 11.373223 8.117203 8.445872 8.380704 30 C 5.031802 10.113393 6.916662 7.059071 7.009726 31 C 8.225193 13.628948 10.574371 10.612501 10.510916 32 H 8.349012 5.899970 5.523073 5.656857 6.221218 33 H 5.002212 6.057919 5.635895 2.759794 3.489339 34 H 4.812927 2.562139 4.546849 2.454066 2.029024 35 H 8.131846 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131307 2.227267 3.386206 3.646608 37 H 2.435192 9.258364 7.722366 5.253429 5.123124 38 H 4.415385 10.963203 8.858718 7.198278 7.078767 39 H 6.772997 12.963030 10.508176 9.478289 9.349384 40 H 7.177405 11.727362 8.241931 9.073487 9.022239 41 H 4.984749 9.442224 5.972702 6.625668 6.609935 42 H 4.949895 6.246052 2.355047 3.315154 4.079625 43 H 3.903556 6.753300 3.906444 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982931 6.054690 0.000000 10 N 15.615066 14.420923 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585217 12 C 1.322529 2.219099 1.353759 6.822346 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559205 3.367414 2.991256 4.688998 12.124542 16 C 4.546150 3.908554 3.599369 5.629098 12.991845 17 C 5.268570 4.541632 4.596707 6.677758 13.789244 18 C 5.978015 4.774432 5.097789 6.925445 13.765906 19 C 5.937964 4.298585 4.646769 6.192796 12.977456 20 C 5.276771 3.572254 3.634027 5.083761 12.169655 21 C 5.816521 4.652982 3.797568 2.387915 9.959983 22 C 6.779131 5.883467 4.869249 1.343458 8.930067 23 C 8.504316 8.024969 6.843130 2.312873 7.792312 24 C 8.910698 8.072550 7.028161 1.347992 6.880270 25 C 10.333888 9.380048 8.391956 2.446205 5.404212 26 C 11.331108 10.548684 9.481590 3.731059 4.842222 27 C 12.651076 11.771173 10.749727 4.874946 3.516282 28 C 13.064507 11.958463 11.053403 5.079756 2.596638 29 C 12.215779 10.945996 10.139274 4.229033 3.519907 30 C 10.845724 9.624099 8.787254 2.841009 4.844685 31 C 14.469995 13.310959 12.437140 6.480905 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508630 33 H 2.151057 3.246012 2.139590 6.602005 14.043821 34 H 4.347459 4.251093 3.709612 5.831386 13.222838 35 H 6.819664 5.675312 6.109571 7.846251 14.432804 36 H 6.330601 4.816316 4.216475 2.561322 9.749123 37 H 9.220423 8.921124 7.688459 3.348636 7.728564 38 H 11.176129 10.608130 9.456464 4.089471 5.640437 39 H 13.446061 12.674667 11.605975 5.838179 3.496500 40 H 12.713811 11.289627 10.588946 4.865356 3.502268 41 H 10.255527 8.880360 8.148262 2.476046 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014384 43 H 3.994307 3.239518 2.082060 4.545997 11.826069 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254048 3.828687 2.578862 1.575780 0.000000 16 C 4.418836 4.027702 3.610649 2.582374 1.401463 17 C 4.933917 5.037202 4.759590 3.858346 2.408793 18 C 5.341626 5.801807 5.148384 4.391793 2.816040 19 C 5.157153 5.619682 4.455705 3.861219 2.411498 20 C 4.620604 4.715937 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545325 3.576389 2.582961 3.655180 23 C 8.876093 7.208452 5.654990 4.770616 5.906905 24 C 9.076191 7.634027 5.697126 4.821063 5.816155 25 C 10.439635 9.060371 7.015976 6.190125 7.090581 26 C 11.549869 10.031836 8.142268 7.333821 8.307703 27 C 12.816527 11.355730 9.378049 8.593676 9.503845 28 C 13.086123 11.800022 9.637585 8.875979 9.655246 29 C 12.122732 10.992060 8.711344 7.961909 8.634750 30 C 10.778942 9.620692 7.368784 6.586352 7.302847 31 C 14.460922 13.209716 11.011632 10.272425 11.010589 32 H 1.081240 3.138974 4.471065 5.330488 5.011763 33 H 3.155530 1.079764 2.867901 3.406310 4.212510 34 H 4.545949 3.785768 3.839035 2.805753 2.179528 35 H 6.139059 6.765143 6.222403 5.474939 3.899487 36 H 6.015258 5.294005 2.916864 2.195719 2.687377 37 H 9.699972 7.925376 6.568025 5.718726 6.870644 38 H 11.521533 9.866650 8.188856 7.384615 8.449243 39 H 13.681889 12.138966 10.259504 9.483178 10.437125 40 H 12.512423 11.531524 9.160107 8.450498 9.000636 41 H 10.077806 9.080613 6.732366 5.970401 6.563155 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291219 3.017902 22 C 4.542037 5.719385 6.143391 5.516845 4.321325 23 C 6.512390 7.710770 8.310953 7.843273 6.713805 24 C 6.611913 7.705107 8.076165 7.444840 6.350592 25 C 7.918781 8.923523 9.173244 8.481605 7.461714 26 C 9.048031 10.087878 10.429746 9.805867 8.779410 27 C 10.274812 11.252455 11.502928 10.835845 9.863518 28 C 10.512684 11.390271 11.470362 10.711896 9.817416 29 C 9.563391 10.378067 10.344826 9.517396 8.662217 30 C 8.235543 9.107343 9.143175 8.333486 7.411445 31 C 11.874546 12.704441 12.722680 11.945282 11.101856 32 H 5.081242 5.343058 5.606769 5.495140 5.187856 33 H 4.344334 5.495244 6.406942 6.274907 5.289099 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886689 3.923042 2.705329 37 H 7.373261 8.577144 9.254766 8.856243 7.742866 38 H 9.094045 10.200932 10.680317 10.143424 9.077569 39 H 11.157498 12.158790 12.469185 11.843720 10.861388 40 H 9.974441 10.692445 10.519214 9.629872 8.862712 41 H 7.566505 8.371306 8.294829 7.413902 6.528251 42 H 4.069331 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826116 3.621706 2.557839 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013641 4.416901 3.789419 2.429174 28 C 7.444938 6.358962 5.234858 4.283653 2.807575 29 C 6.491235 5.566515 4.981844 3.770189 2.428846 30 C 5.122772 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660445 7.865248 9.919531 10.075922 11.420021 33 H 4.680629 5.299903 6.649738 7.247983 8.695853 34 H 3.901139 4.643724 6.321588 6.648669 8.021568 35 H 6.056084 7.133770 9.250701 8.982384 10.017952 36 H 1.083879 2.089339 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238696 4.872806 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664786 3.412141 40 H 6.967702 6.204573 5.926644 4.637591 3.412105 41 H 4.488153 3.785042 4.076891 2.677504 2.150975 42 H 2.712822 3.905884 6.132445 5.934987 7.127304 43 H 2.765225 3.473871 5.222161 5.384252 6.697790 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560954 13.811468 14.033403 13.027227 11.697680 33 H 9.554621 10.907212 11.467414 10.768893 9.397695 34 H 9.037700 10.320415 10.698343 9.861111 8.512339 35 H 11.270606 12.297843 12.211713 11.069606 9.922736 36 H 6.274861 7.346707 7.334843 6.233892 4.933025 37 H 2.893757 4.230598 5.283441 5.316155 4.323857 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338679 9.488099 9.596273 8.567967 7.280279 43 H 7.717226 8.966758 9.322597 8.502569 7.175776 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888260 4.169710 0.000000 34 H 12.087712 5.279953 3.880088 0.000000 35 H 13.420573 6.260889 7.392813 4.274395 0.000000 36 H 8.653967 6.855796 5.464893 4.526470 5.862969 37 H 6.618840 10.758328 7.262220 7.075680 10.179817 38 H 4.588075 12.561613 9.286333 8.955181 11.550060 39 H 2.678282 14.695452 11.625200 11.135758 13.265559 40 H 2.681387 13.367443 11.395325 10.372411 11.185869 41 H 4.605842 10.951773 8.968508 7.956062 9.060854 42 H 10.920446 4.594640 3.848516 4.533209 6.157558 43 H 10.698625 5.142810 2.789339 4.530245 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633235 2.222175 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552864 6.340793 4.963502 4.307965 0.000000 41 H 4.120334 4.806900 4.304907 4.963067 2.480752 42 H 2.699986 7.107932 8.515302 10.422625 8.900240 43 H 3.316404 6.056011 7.685268 9.791526 9.029223 41 42 43 41 H 0.000000 42 H 6.537735 0.000000 43 H 6.659527 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878933144 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000046 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1710. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2561 834. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2502 1748. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000141 -0.000000088 -0.000000116 2 9 -0.000000547 0.000000264 0.000000266 3 9 -0.000000234 0.000000135 0.000000094 4 8 -0.000000254 0.000000043 -0.000000163 5 1 -0.000000031 0.000000124 -0.000000046 6 7 -0.000000514 0.000000349 -0.000000331 7 7 -0.000000438 0.000000310 -0.000000303 8 7 -0.000000376 0.000000244 -0.000000217 9 7 0.000000197 -0.000000173 0.000000048 10 7 0.000000889 -0.000000562 0.000000361 11 6 -0.000000558 0.000000463 -0.000000377 12 6 -0.000000328 0.000000254 -0.000000454 13 6 -0.000000223 0.000000147 -0.000000224 14 6 -0.000000149 0.000000191 -0.000000080 15 6 -0.000000265 0.000000212 0.000000111 16 6 -0.000000414 0.000000227 0.000000035 17 6 -0.000000537 0.000000106 0.000000141 18 6 -0.000000534 0.000000233 0.000000268 19 6 -0.000000339 0.000000223 0.000000355 20 6 -0.000000484 0.000000151 0.000000051 21 6 -0.000000069 0.000000000 -0.000000015 22 6 0.000000086 0.000000047 -0.000000057 23 6 0.000000303 -0.000000117 -0.000000052 24 6 0.000000292 -0.000000174 -0.000000004 25 6 0.000000432 -0.000000283 0.000000101 26 6 0.000000590 -0.000000336 0.000000001 27 6 0.000000690 -0.000000412 0.000000153 28 6 0.000000679 -0.000000421 0.000000212 29 6 0.000000529 -0.000000338 0.000000220 30 6 0.000000418 -0.000000297 0.000000178 31 6 0.000000793 -0.000000542 0.000000210 32 1 -0.000000667 0.000000457 -0.000000326 33 1 -0.000000288 0.000000305 -0.000000407 34 1 -0.000000359 0.000000203 0.000000053 35 1 -0.000000638 0.000000239 0.000000386 36 1 -0.000000059 0.000000026 0.000000009 37 1 0.000000396 -0.000000179 -0.000000124 38 1 0.000000594 -0.000000297 -0.000000017 39 1 0.000000798 -0.000000448 0.000000074 40 1 0.000000526 -0.000000395 0.000000307 41 1 0.000000313 -0.000000235 0.000000198 42 1 -0.000000211 0.000000168 -0.000000205 43 1 -0.000000149 0.000000172 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000889 RMS 0.000000334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000025 Search for a local minimum. Step number 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 87 DE= 1.27D-11 DEPred=-4.99D-12 R=-2.55D+00 Trust test=-2.55D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00356 0.00421 0.00447 0.00863 Eigenvalues --- 0.01221 0.01470 0.01491 0.01623 0.01740 Eigenvalues --- 0.01762 0.01838 0.01959 0.02005 0.02017 Eigenvalues --- 0.02019 0.02058 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02142 0.02161 0.02172 0.02252 Eigenvalues --- 0.02314 0.02330 0.02415 0.02443 0.02454 Eigenvalues --- 0.02612 0.03853 0.04504 0.04619 0.04956 Eigenvalues --- 0.05514 0.06300 0.06362 0.07090 0.07702 Eigenvalues --- 0.07843 0.08018 0.09525 0.12707 0.13136 Eigenvalues --- 0.15302 0.15505 0.15778 0.15876 0.15995 Eigenvalues --- 0.15999 0.16007 0.16008 0.16027 0.16189 Eigenvalues --- 0.16294 0.17297 0.19130 0.19826 0.22042 Eigenvalues --- 0.22649 0.22818 0.23071 0.23233 0.23754 Eigenvalues --- 0.23958 0.24308 0.24465 0.24598 0.24918 Eigenvalues --- 0.25053 0.25165 0.25515 0.25782 0.26070 Eigenvalues --- 0.26443 0.28274 0.31238 0.32955 0.33709 Eigenvalues --- 0.34445 0.34752 0.35066 0.35174 0.35318 Eigenvalues --- 0.35380 0.35404 0.35478 0.35575 0.35687 Eigenvalues --- 0.35965 0.35997 0.36493 0.36801 0.39172 Eigenvalues --- 0.39358 0.39921 0.40443 0.41890 0.41957 Eigenvalues --- 0.42231 0.43160 0.44177 0.44376 0.45001 Eigenvalues --- 0.45115 0.45927 0.46120 0.46169 0.48420 Eigenvalues --- 0.49151 0.49857 0.50689 0.51001 0.51120 Eigenvalues --- 0.52349 0.53222 0.54297 0.54788 0.56527 Eigenvalues --- 0.58777 0.64771 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-7.88655114D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.71726419D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00001 -0.00001 3.13372 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91756 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25802 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08539 0.00000 0.00000 0.00006 0.00006 -3.08533 D80 0.05602 0.00000 0.00000 0.00006 0.00006 0.05607 D81 0.06653 0.00000 0.00000 0.00006 0.00006 0.06659 D82 -3.07525 0.00000 0.00000 0.00006 0.00006 -3.07519 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00001 0.00001 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00001 -0.00001 3.13561 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.693664D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176947 5.324438 7.730518 2 9 0 -0.345252 7.440256 1.384815 3 9 0 2.915208 10.183506 4.809109 4 8 0 2.686208 5.923074 5.016023 5 1 0 1.735571 5.738103 4.988322 6 7 0 5.237212 6.058936 1.638490 7 7 0 4.965538 8.136525 2.516591 8 7 0 4.761333 7.181330 3.468198 9 7 0 1.864877 7.709847 8.758799 10 7 0 -0.067459 9.173209 15.990911 11 6 0 5.246104 7.410399 1.445892 12 6 0 4.925248 5.954674 2.919462 13 6 0 4.394419 7.546033 4.821062 14 6 0 2.881237 7.326785 5.120911 15 6 0 1.987801 8.114019 4.088867 16 6 0 1.181341 7.416934 3.179035 17 6 0 0.431729 8.130418 2.250211 18 6 0 0.407735 9.530777 2.237848 19 6 0 1.238087 10.190914 3.119454 20 6 0 2.023812 9.509813 4.007008 21 6 0 2.526955 7.837113 6.468036 22 6 0 2.183641 7.112162 7.598608 23 6 0 1.746367 5.482863 9.371887 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077184 6.425038 12.171950 27 6 0 0.734210 6.899689 13.431092 28 6 0 0.574092 8.280095 13.638616 29 6 0 0.763064 9.173589 12.570387 30 6 0 1.105550 8.688933 11.315390 31 6 0 0.220107 8.773631 14.936601 32 1 0 5.471137 7.870670 0.493741 33 1 0 4.806390 5.042276 3.484523 34 1 0 1.164847 6.335420 3.135099 35 1 0 -0.299284 10.040442 1.586040 36 1 0 2.527815 8.913273 6.597167 37 1 0 1.593135 4.604663 9.982462 38 1 0 1.200900 5.356293 12.036552 39 1 0 0.591018 6.210125 14.255383 40 1 0 0.640027 10.238923 12.730604 41 1 0 1.252165 9.372721 10.488036 42 1 0 4.647679 8.595006 4.955576 43 1 0 4.965727 6.936638 5.525703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148855 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967622 4.271596 0.000000 5 H 2.808126 4.495822 4.602746 0.968861 0.000000 6 N 6.856932 5.756414 5.697070 4.234833 4.856521 7 N 6.547450 5.474505 3.694540 4.042508 4.721712 8 N 5.319254 5.521299 3.770847 2.878388 3.680885 9 N 2.616281 7.702791 4.777262 4.227944 4.256876 10 N 9.385333 14.711164 11.616785 11.772604 11.666527 11 C 7.298458 5.591769 4.943119 4.638000 5.260155 12 C 5.576434 5.686851 5.049163 3.067551 3.808034 13 C 4.279906 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107423 2.355898 3.649295 2.805489 2.529657 17 C 6.399459 1.352381 4.114705 4.195803 3.862697 18 C 7.140926 2.380112 3.650323 5.091681 4.869562 19 C 6.769487 3.616913 2.380698 4.889631 4.854657 20 C 5.604047 4.095294 1.375433 3.784386 3.907923 21 C 2.833708 5.852026 2.899713 2.407747 2.687320 22 C 1.792596 6.716709 4.213033 2.887256 2.983690 23 C 1.704285 8.485256 6.654410 4.477793 4.391003 24 C 2.575613 8.616096 6.109847 4.933609 4.885113 25 C 4.012640 9.845491 7.107092 6.396307 6.324686 26 C 4.706072 10.927775 8.468520 7.351748 7.246369 27 C 6.087647 12.106620 9.480443 8.693529 8.580931 28 C 6.797843 12.316906 9.330808 9.185079 9.090564 29 C 6.343450 11.373207 8.117210 8.445871 8.380695 30 C 5.031801 10.113375 6.916668 7.059070 7.009716 31 C 8.225192 13.628956 10.574375 10.612501 10.510915 32 H 8.349008 5.899971 5.523078 5.656854 6.221218 33 H 5.002205 6.057928 5.635898 2.759795 3.489342 34 H 4.812931 2.562139 4.546849 2.454067 2.029026 35 H 8.131853 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258373 7.722366 5.253430 5.123125 38 H 4.415383 10.963257 8.858711 7.198278 7.078786 39 H 6.772996 12.963076 10.508173 9.478290 9.349397 40 H 7.177405 11.727329 8.241942 9.073487 9.022225 41 H 4.984749 9.442182 5.972712 6.625667 6.609916 42 H 4.949892 6.246051 2.355046 3.315154 4.079625 43 H 3.903549 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049655 6.982930 6.054688 0.000000 10 N 15.615064 14.420925 13.568461 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822343 14.357885 13 C 3.612551 2.446517 1.448404 4.683075 12.137610 14 C 4.391505 3.432561 2.507464 3.796571 11.413193 15 C 4.559209 3.367414 2.991258 4.689001 12.124546 16 C 4.546155 3.908553 3.599370 5.629102 12.991850 17 C 5.268577 4.541632 4.596709 6.677763 13.789251 18 C 5.978022 4.774432 5.097792 6.925450 13.765915 19 C 5.937971 4.298587 4.646771 6.192800 12.977464 20 C 5.276776 3.572257 3.634030 5.083763 12.169660 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779129 5.883466 4.869247 1.343458 8.930067 23 C 8.504310 8.024965 6.843124 2.312873 7.792310 24 C 8.910693 8.072547 7.028156 1.347992 6.880270 25 C 10.333883 9.380046 8.391952 2.446206 5.404211 26 C 11.331092 10.548670 9.481573 3.731058 4.842222 27 C 12.651062 11.771161 10.749711 4.874945 3.516282 28 C 13.064504 11.958463 11.053401 5.079756 2.596638 29 C 12.215787 10.946009 10.139285 4.229035 3.519907 30 C 10.845732 9.624112 8.787265 2.841011 4.844685 31 C 14.469992 13.310961 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602001 14.043815 34 H 4.347463 4.251092 3.709613 5.831388 13.222841 35 H 6.819672 5.675313 6.109573 7.846256 14.432815 36 H 6.330603 4.816319 4.216476 2.561323 9.749125 37 H 9.220416 8.921120 7.688454 3.348636 7.728560 38 H 11.176100 10.608103 9.456433 4.089468 5.640437 39 H 13.446039 12.674647 11.605952 5.838178 3.496500 40 H 12.713827 11.289650 10.588966 4.865359 3.502268 41 H 10.255546 8.880386 8.148287 2.476050 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014385 43 H 3.994307 3.239519 2.082060 4.545991 11.826064 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418838 4.027707 3.610650 2.582374 1.401463 17 C 4.933919 5.037209 4.759590 3.858346 2.408793 18 C 5.341630 5.801813 5.148384 4.391793 2.816040 19 C 5.157158 5.619688 4.455704 3.861218 2.411498 20 C 4.620609 4.715942 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545322 3.576387 2.582961 3.655182 23 C 8.876089 7.208445 5.654985 4.770616 5.906909 24 C 9.076188 7.634022 5.697122 4.821063 5.816158 25 C 10.439633 9.060365 7.015973 6.190125 7.090584 26 C 11.549855 10.031818 8.142249 7.333819 8.307713 27 C 12.816514 11.355713 9.378033 8.593675 9.503855 28 C 13.086122 11.800017 9.637583 8.875980 9.655250 29 C 12.122743 10.992068 8.711356 7.961912 8.634747 30 C 10.778953 9.620700 7.368797 6.586356 7.302843 31 C 14.460923 13.209712 11.011630 10.272426 11.010593 32 H 1.081240 3.138974 4.471065 5.330488 5.011765 33 H 3.155530 1.079764 2.867901 3.406312 4.212515 34 H 4.545950 3.785774 3.839035 2.805753 2.179528 35 H 6.139063 6.765150 6.222403 5.474939 3.899488 36 H 6.015260 5.294006 2.916865 2.195718 2.687375 37 H 9.699967 7.925369 6.568020 5.718726 6.870648 38 H 11.521506 9.866619 8.188823 7.384610 8.449258 39 H 13.681869 12.138942 10.259479 9.483175 10.437138 40 H 12.512443 11.531540 9.160129 8.450503 9.000629 41 H 10.077828 9.080633 6.732395 5.970407 6.563143 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542039 5.719388 6.143394 5.516848 4.321327 23 C 6.512396 7.710778 8.310960 7.843278 6.713808 24 C 6.611919 7.705114 8.076172 7.444845 6.350596 25 C 7.918787 8.923531 9.173252 8.481612 7.461718 26 C 9.048051 10.087906 10.429773 9.805885 8.779419 27 C 10.274831 11.252480 11.502953 10.835863 9.863527 28 C 10.512689 11.390279 11.470370 10.711904 9.817421 29 C 9.563383 10.378056 10.344816 9.517391 8.662216 30 C 8.235533 9.107330 9.143162 8.333479 7.411443 31 C 11.874551 12.704449 12.722689 11.945289 11.101861 32 H 5.081243 5.343060 5.606773 5.495145 5.187860 33 H 4.344341 5.495253 6.406949 6.274913 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373267 8.577151 9.254773 8.856248 7.742869 38 H 9.094077 10.200974 10.680358 10.143450 9.077581 39 H 11.157525 12.158826 12.469221 11.843745 10.861401 40 H 9.974423 10.692419 10.519190 9.629859 8.862707 41 H 7.566480 8.371272 8.294797 7.413881 6.528243 42 H 4.069331 5.030813 5.122386 4.188507 2.936211 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052307 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122776 4.178870 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642640 5.716692 4.240630 32 H 6.660446 7.865247 9.919527 10.075919 11.420019 33 H 4.680629 5.299900 6.649730 7.247976 8.695846 34 H 3.901139 4.643725 6.321593 6.648673 8.021572 35 H 6.056085 7.133773 9.250709 8.982392 10.017962 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238691 4.872802 2.722866 2.752466 2.168749 39 H 8.187656 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926641 4.637591 3.412105 41 H 4.488160 3.785045 4.076889 2.677504 2.150975 42 H 2.712823 3.905883 6.132442 5.934984 7.127302 43 H 2.765223 3.473866 5.222152 5.384243 6.697782 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560941 13.811457 14.033404 13.027239 11.697692 33 H 9.554600 10.907193 11.467407 10.768898 9.397702 34 H 9.037720 10.320432 10.698346 9.861100 8.512326 35 H 11.270638 12.297874 12.211723 11.069594 9.922721 36 H 6.274858 7.346705 7.334845 6.233898 4.933031 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338659 9.488082 9.596273 8.567983 7.280297 43 H 7.717195 8.966732 9.322591 8.502582 7.175791 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888254 4.169710 0.000000 34 H 12.087715 5.279952 3.880097 0.000000 35 H 13.420583 6.260893 7.392821 4.274395 0.000000 36 H 8.653969 6.855798 5.464894 4.526468 5.862968 37 H 6.618836 10.758324 7.262212 7.075686 10.179825 38 H 4.588075 12.561589 9.286300 8.955214 11.550109 39 H 2.678282 14.695434 11.625173 11.135784 13.265603 40 H 2.681387 13.367463 11.395338 10.372391 11.185839 41 H 4.605842 10.951795 8.968526 7.956036 9.060815 42 H 10.920447 4.594641 3.848516 4.533209 6.157557 43 H 10.698620 5.142810 2.789338 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633229 2.222180 0.000000 39 H 8.349040 4.673286 2.454424 0.000000 40 H 6.552873 6.340787 4.963503 4.307965 0.000000 41 H 4.120345 4.806895 4.304907 4.963067 2.480752 42 H 2.699988 7.107929 8.515266 10.422599 8.900269 43 H 3.316404 6.056004 7.685218 9.791487 9.029251 41 42 43 41 H 0.000000 42 H 6.537772 0.000000 43 H 6.659564 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876685245 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000050 0.000029 -0.000016 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= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2926 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2468 2245. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000150 -0.000000040 -0.000000142 2 9 -0.000000569 0.000000246 0.000000238 3 9 -0.000000304 0.000000123 0.000000069 4 8 -0.000000169 0.000000137 -0.000000145 5 1 -0.000000134 0.000000101 -0.000000063 6 7 -0.000000484 0.000000380 -0.000000407 7 7 -0.000000478 0.000000330 -0.000000258 8 7 -0.000000325 0.000000272 -0.000000296 9 7 0.000000187 -0.000000104 0.000000004 10 7 0.000000892 -0.000000571 0.000000337 11 6 -0.000000566 0.000000386 -0.000000317 12 6 -0.000000387 0.000000307 -0.000000387 13 6 -0.000000230 0.000000173 -0.000000233 14 6 -0.000000166 0.000000126 -0.000000086 15 6 -0.000000311 0.000000162 0.000000051 16 6 -0.000000354 0.000000199 0.000000121 17 6 -0.000000496 0.000000212 0.000000202 18 6 -0.000000535 0.000000238 0.000000299 19 6 -0.000000456 0.000000196 0.000000249 20 6 -0.000000317 0.000000148 0.000000124 21 6 -0.000000059 0.000000051 -0.000000040 22 6 0.000000074 -0.000000043 -0.000000022 23 6 0.000000307 -0.000000159 -0.000000090 24 6 0.000000322 -0.000000174 0.000000039 25 6 0.000000432 -0.000000251 0.000000073 26 6 0.000000567 -0.000000335 0.000000048 27 6 0.000000670 -0.000000366 0.000000131 28 6 0.000000670 -0.000000418 0.000000227 29 6 0.000000541 -0.000000380 0.000000277 30 6 0.000000431 -0.000000283 0.000000174 31 6 0.000000810 -0.000000543 0.000000191 32 1 -0.000000667 0.000000453 -0.000000320 33 1 -0.000000287 0.000000262 -0.000000414 34 1 -0.000000360 0.000000188 0.000000033 35 1 -0.000000614 0.000000237 0.000000394 36 1 -0.000000064 0.000000019 0.000000041 37 1 0.000000394 -0.000000203 -0.000000110 38 1 0.000000575 -0.000000323 -0.000000032 39 1 0.000000789 -0.000000458 0.000000072 40 1 0.000000536 -0.000000383 0.000000305 41 1 0.000000328 -0.000000229 0.000000191 42 1 -0.000000224 0.000000169 -0.000000197 43 1 -0.000000122 0.000000149 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000892 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000012 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 88 DE= -8.64D-12 DEPred=-6.69D-12 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00365 0.00412 0.00445 0.00871 Eigenvalues --- 0.01220 0.01471 0.01492 0.01622 0.01740 Eigenvalues --- 0.01762 0.01840 0.01960 0.02010 0.02018 Eigenvalues --- 0.02025 0.02060 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02140 0.02161 0.02173 0.02253 Eigenvalues --- 0.02308 0.02329 0.02415 0.02444 0.02456 Eigenvalues --- 0.02610 0.03847 0.04510 0.04620 0.04958 Eigenvalues --- 0.05514 0.06329 0.06375 0.07102 0.07707 Eigenvalues --- 0.07840 0.08018 0.09538 0.12704 0.13107 Eigenvalues --- 0.15304 0.15505 0.15799 0.15877 0.15995 Eigenvalues --- 0.16000 0.16007 0.16009 0.16029 0.16187 Eigenvalues --- 0.16295 0.17275 0.19124 0.19842 0.22045 Eigenvalues --- 0.22706 0.22836 0.23094 0.23220 0.23759 Eigenvalues --- 0.23954 0.24309 0.24482 0.24595 0.24915 Eigenvalues --- 0.25052 0.25175 0.25511 0.25782 0.26046 Eigenvalues --- 0.26473 0.28266 0.31277 0.33004 0.33691 Eigenvalues --- 0.34448 0.34756 0.35067 0.35184 0.35322 Eigenvalues --- 0.35382 0.35404 0.35480 0.35575 0.35699 Eigenvalues --- 0.35959 0.35997 0.36554 0.36806 0.39226 Eigenvalues --- 0.39369 0.39915 0.40456 0.41915 0.41957 Eigenvalues --- 0.42241 0.43139 0.44185 0.44362 0.45007 Eigenvalues --- 0.45115 0.45916 0.46113 0.46171 0.48404 Eigenvalues --- 0.49166 0.49857 0.50694 0.51006 0.51150 Eigenvalues --- 0.52353 0.53235 0.54282 0.54784 0.56527 Eigenvalues --- 0.58806 0.64818 1.25603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.64491984D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.45236264D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 -0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68544 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 -0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 -0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79791 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06636 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91755 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25803 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 0.00000 0.00000 -0.00000 -0.00000 3.05728 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08533 -0.00000 0.00000 -0.00004 -0.00004 -3.08537 D80 0.05607 -0.00000 0.00000 -0.00004 -0.00004 0.05603 D81 0.06659 -0.00000 0.00000 -0.00004 -0.00004 0.06654 D82 -3.07519 -0.00000 0.00000 -0.00004 -0.00004 -3.07524 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13395 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13561 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.292626D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176959 5.324438 7.730521 2 9 0 -0.345255 7.440234 1.384822 3 9 0 2.915196 10.183506 4.809107 4 8 0 2.686220 5.923073 5.016026 5 1 0 1.735584 5.738096 4.988325 6 7 0 5.237214 6.058951 1.638485 7 7 0 4.965533 8.136537 2.516588 8 7 0 4.761335 7.181340 3.468195 9 7 0 1.864880 7.709846 8.758799 10 7 0 -0.067461 9.173214 15.990908 11 6 0 5.246100 7.410414 1.445888 12 6 0 4.925254 5.954686 2.919457 13 6 0 4.394422 7.546041 4.821060 14 6 0 2.881242 7.326785 5.120912 15 6 0 1.987799 8.114014 4.088869 16 6 0 1.181342 7.416923 3.179039 17 6 0 0.431724 8.130401 2.250216 18 6 0 0.407722 9.530760 2.237851 19 6 0 1.238072 10.190903 3.119455 20 6 0 2.023803 9.509807 4.007009 21 6 0 2.526959 7.837113 6.468037 22 6 0 2.183648 7.112162 7.598610 23 6 0 1.746376 5.482862 9.371889 24 6 0 1.628280 6.826752 9.749378 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077137 6.425036 12.171939 27 6 0 0.734162 6.899688 13.431081 28 6 0 0.574090 8.280098 13.638614 29 6 0 0.763108 9.173593 12.570396 30 6 0 1.105595 8.688937 11.315399 31 6 0 0.220105 8.773634 14.936599 32 1 0 5.471129 7.870686 0.493737 33 1 0 4.806400 5.042287 3.484518 34 1 0 1.164854 6.335408 3.135104 35 1 0 -0.299301 10.040421 1.586045 36 1 0 2.527815 8.913272 6.597167 37 1 0 1.593149 4.604662 9.982465 38 1 0 1.200814 5.356287 12.036534 39 1 0 0.590933 6.210122 14.255363 40 1 0 0.640107 10.238931 12.730620 41 1 0 1.252245 9.372727 10.488053 42 1 0 4.647677 8.595015 4.955574 43 1 0 4.965735 6.936648 5.525699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148850 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271596 0.000000 5 H 2.808125 4.495820 4.602746 0.968861 0.000000 6 N 6.856936 5.756409 5.697066 4.234834 4.856520 7 N 6.547453 5.474505 3.694537 4.042510 4.721713 8 N 5.319258 5.521298 3.770845 2.878389 3.680885 9 N 2.616280 7.702787 4.777262 4.227944 4.256876 10 N 9.385334 14.711157 11.616782 11.772604 11.666527 11 C 7.298461 5.591768 4.943116 4.638002 5.260154 12 C 5.576439 5.686846 5.049161 3.067552 3.808033 13 C 4.279909 5.855209 3.023983 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591203 3.634418 2.379413 2.479442 2.552962 16 C 5.107419 2.355898 3.649295 2.805489 2.529655 17 C 6.399455 1.352381 4.114705 4.195802 3.862695 18 C 7.140922 2.380112 3.650323 5.091681 4.869560 19 C 6.769484 3.616913 2.380698 4.889631 4.854655 20 C 5.604045 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687321 22 C 1.792596 6.716706 4.213033 2.887256 2.983690 23 C 1.704285 8.485249 6.654410 4.477793 4.391001 24 C 2.575613 8.616090 6.109847 4.933609 4.885112 25 C 4.012640 9.845484 7.107091 6.396307 6.324685 26 C 4.706072 10.927750 8.468522 7.351748 7.246361 27 C 6.087648 12.106597 9.480443 8.693529 8.580925 28 C 6.797844 12.316899 9.330806 9.185079 9.090564 29 C 6.343450 11.373218 8.117205 8.445871 8.380701 30 C 5.031802 10.113387 6.916664 7.059071 7.009723 31 C 8.225193 13.628949 10.574372 10.612501 10.510915 32 H 8.349011 5.899970 5.523074 5.656856 6.221218 33 H 5.002211 6.057922 5.635896 2.759795 3.489341 34 H 4.812928 2.562139 4.546849 2.454066 2.029024 35 H 8.131848 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131306 2.227267 3.386206 3.646607 37 H 2.435192 9.258366 7.722366 5.253429 5.123123 38 H 4.415384 10.963217 8.858716 7.198278 7.078772 39 H 6.772996 12.963042 10.508175 9.478290 9.349387 40 H 7.177405 11.727352 8.241934 9.073487 9.022235 41 H 4.984749 9.442211 5.972705 6.625668 6.609929 42 H 4.949894 6.246052 2.355047 3.315154 4.079625 43 H 3.903554 6.753301 3.906443 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982930 6.054689 0.000000 10 N 15.615066 14.420923 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822345 14.357888 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559206 3.367414 2.991256 4.688999 12.124543 16 C 4.546152 3.908554 3.599369 5.629099 12.991846 17 C 5.268572 4.541632 4.596707 6.677759 13.789245 18 C 5.978017 4.774431 5.097790 6.925446 13.765908 19 C 5.937966 4.298585 4.646769 6.192797 12.977458 20 C 5.276772 3.572254 3.634028 5.083762 12.169656 21 C 5.816521 4.652983 3.797568 2.387915 9.959983 22 C 6.779131 5.883466 4.869249 1.343458 8.930067 23 C 8.504315 8.024968 6.843128 2.312873 7.792312 24 C 8.910697 8.072549 7.028160 1.347992 6.880270 25 C 10.333887 9.380048 8.391955 2.446205 5.404211 26 C 11.331104 10.548681 9.481586 3.731059 4.842222 27 C 12.651073 11.771170 10.749723 4.874945 3.516282 28 C 13.064506 11.958463 11.053403 5.079756 2.596638 29 C 12.215781 10.946000 10.139278 4.229034 3.519907 30 C 10.845726 9.624102 8.787257 2.841010 4.844685 31 C 14.469994 13.310960 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508631 33 H 2.151057 3.246012 2.139590 6.602004 14.043820 34 H 4.347461 4.251093 3.709612 5.831386 13.222838 35 H 6.819666 5.675312 6.109572 7.846252 14.432806 36 H 6.330602 4.816317 4.216475 2.561322 9.749123 37 H 9.220421 8.921122 7.688457 3.348636 7.728563 38 H 11.176121 10.608123 9.456456 4.089470 5.640437 39 H 13.446056 12.674662 11.605969 5.838179 3.496500 40 H 12.713815 11.289633 10.588952 4.865357 3.502268 41 H 10.255533 8.880368 8.148269 2.476047 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014384 43 H 3.994307 3.239519 2.082060 4.545995 11.826068 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254048 3.828689 2.578862 1.575780 0.000000 16 C 4.418836 4.027704 3.610650 2.582374 1.401463 17 C 4.933917 5.037205 4.759590 3.858346 2.408793 18 C 5.341627 5.801809 5.148384 4.391793 2.816040 19 C 5.157154 5.619684 4.455704 3.861218 2.411498 20 C 4.620605 4.715938 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545324 3.576389 2.582961 3.655181 23 C 8.876092 7.208450 5.654988 4.770616 5.906906 24 C 9.076191 7.634026 5.697125 4.821063 5.816155 25 C 10.439635 9.060370 7.015976 6.190125 7.090581 26 C 11.549866 10.031832 8.142263 7.333821 8.307706 27 C 12.816523 11.355725 9.378045 8.593676 9.503847 28 C 13.086122 11.800021 9.637584 8.875979 9.655247 29 C 12.122735 10.992063 8.711348 7.961909 8.634748 30 C 10.778945 9.620694 7.368788 6.586353 7.302846 31 C 14.460923 13.209716 11.011632 10.272426 11.010590 32 H 1.081240 3.138974 4.471065 5.330487 5.011763 33 H 3.155530 1.079764 2.867901 3.406311 4.212512 34 H 4.545949 3.785770 3.839035 2.805753 2.179528 35 H 6.139060 6.765145 6.222403 5.474939 3.899487 36 H 6.015258 5.294005 2.916864 2.195718 2.687376 37 H 9.699971 7.925374 6.568024 5.718726 6.870645 38 H 11.521526 9.866641 8.188847 7.384614 8.449247 39 H 13.681884 12.138960 10.259497 9.483177 10.437128 40 H 12.512429 11.531529 9.160114 8.450499 9.000634 41 H 10.077812 9.080619 6.732375 5.970403 6.563151 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542037 5.719385 6.143392 5.516846 4.321326 23 C 6.512391 7.710772 8.310954 7.843274 6.713806 24 C 6.611914 7.705108 8.076166 7.444841 6.350593 25 C 7.918782 8.923525 9.173246 8.481607 7.461715 26 C 9.048036 10.087885 10.429753 9.805872 8.779412 27 C 10.274817 11.252461 11.502934 10.835850 9.863520 28 C 10.512685 11.390272 11.470363 10.711898 9.817417 29 C 9.563388 10.378063 10.344823 9.517394 8.662217 30 C 8.235540 9.107339 9.143171 8.333484 7.411444 31 C 11.874546 12.704442 12.722682 11.945283 11.101857 32 H 5.081242 5.343058 5.606770 5.495141 5.187856 33 H 4.344337 5.495247 6.406944 6.274909 5.289100 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886688 3.923042 2.705329 37 H 7.373262 8.577145 9.254767 8.856244 7.742867 38 H 9.094054 10.200943 10.680328 10.143431 9.077572 39 H 11.157505 12.158799 12.469194 11.843727 10.861391 40 H 9.974435 10.692437 10.519207 9.629868 8.862711 41 H 7.566497 8.371296 8.294819 7.413896 6.528249 42 H 4.069331 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052309 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234857 4.283653 2.807575 29 C 6.491236 5.566515 4.981843 3.770189 2.428846 30 C 5.122773 4.178868 3.803518 2.488645 1.405704 31 C 8.826958 7.775736 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919530 10.075921 11.420020 33 H 4.680629 5.299902 6.649736 7.247982 8.695851 34 H 3.901139 4.643724 6.321588 6.648669 8.021568 35 H 6.056084 7.133770 9.250703 8.982386 10.017954 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238695 4.872805 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664785 3.412141 40 H 6.967703 6.204574 5.926643 4.637591 3.412105 41 H 4.488155 3.785043 4.076890 2.677504 2.150975 42 H 2.712822 3.905884 6.132444 5.934987 7.127304 43 H 2.765224 3.473870 5.222159 5.384250 6.697788 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560951 13.811465 14.033403 13.027230 11.697684 33 H 9.554616 10.907207 11.467412 10.768894 9.397697 34 H 9.037705 10.320419 10.698343 9.861107 8.512334 35 H 11.270615 12.297851 12.211715 11.069602 9.922731 36 H 6.274860 7.346706 7.334844 6.233893 4.933027 37 H 2.893757 4.230598 5.283440 5.316154 4.323856 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338674 9.488095 9.596273 8.567972 7.280284 43 H 7.717218 8.966752 9.322596 8.502573 7.175780 31 32 33 34 35 31 C 0.000000 32 H 15.394312 0.000000 33 H 12.888259 4.169710 0.000000 34 H 12.087712 5.279953 3.880092 0.000000 35 H 13.420575 6.260890 7.392816 4.274395 0.000000 36 H 8.653968 6.855796 5.464893 4.526469 5.862968 37 H 6.618839 10.758327 7.262218 7.075681 10.179819 38 H 4.588075 12.561606 9.286325 8.955190 11.550073 39 H 2.678282 14.695447 11.625193 11.135764 13.265570 40 H 2.681387 13.367448 11.395329 10.372404 11.185860 41 H 4.605842 10.951779 8.968513 7.956054 9.060843 42 H 10.920446 4.594640 3.848516 4.533209 6.157558 43 H 10.698624 5.142810 2.789339 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633234 2.222177 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552867 6.340791 4.963502 4.307965 0.000000 41 H 4.120337 4.806899 4.304907 4.963067 2.480752 42 H 2.699986 7.107931 8.515293 10.422618 8.900248 43 H 3.316404 6.056010 7.685255 9.791515 9.029231 41 42 43 41 H 0.000000 42 H 6.537746 0.000000 43 H 6.659538 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878593917 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000036 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 105. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2050 1895. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 -0.000000070 -0.000000130 2 9 -0.000000546 0.000000267 0.000000269 3 9 -0.000000213 0.000000170 0.000000114 4 8 -0.000000204 0.000000089 -0.000000152 5 1 -0.000000089 0.000000107 -0.000000054 6 7 -0.000000509 0.000000371 -0.000000397 7 7 -0.000000446 0.000000276 -0.000000269 8 7 -0.000000369 0.000000275 -0.000000245 9 7 0.000000201 -0.000000127 0.000000019 10 7 0.000000892 -0.000000569 0.000000344 11 6 -0.000000556 0.000000439 -0.000000360 12 6 -0.000000339 0.000000299 -0.000000396 13 6 -0.000000227 0.000000149 -0.000000242 14 6 -0.000000156 0.000000193 -0.000000089 15 6 -0.000000294 0.000000124 0.000000073 16 6 -0.000000396 0.000000232 0.000000058 17 6 -0.000000498 0.000000210 0.000000188 18 6 -0.000000518 0.000000221 0.000000296 19 6 -0.000000449 0.000000173 0.000000238 20 6 -0.000000463 0.000000140 0.000000073 21 6 -0.000000056 -0.000000004 -0.000000037 22 6 0.000000081 0.000000014 -0.000000036 23 6 0.000000307 -0.000000157 -0.000000065 24 6 0.000000290 -0.000000171 0.000000015 25 6 0.000000434 -0.000000270 0.000000097 26 6 0.000000578 -0.000000345 0.000000037 27 6 0.000000688 -0.000000388 0.000000141 28 6 0.000000672 -0.000000422 0.000000232 29 6 0.000000528 -0.000000356 0.000000247 30 6 0.000000422 -0.000000274 0.000000168 31 6 0.000000799 -0.000000538 0.000000207 32 1 -0.000000667 0.000000453 -0.000000326 33 1 -0.000000289 0.000000274 -0.000000404 34 1 -0.000000359 0.000000209 0.000000044 35 1 -0.000000608 0.000000227 0.000000408 36 1 -0.000000062 0.000000032 0.000000025 37 1 0.000000393 -0.000000197 -0.000000109 38 1 0.000000592 -0.000000313 -0.000000027 39 1 0.000000796 -0.000000456 0.000000072 40 1 0.000000529 -0.000000384 0.000000303 41 1 0.000000318 -0.000000231 0.000000191 42 1 -0.000000214 0.000000169 -0.000000202 43 1 -0.000000138 0.000000163 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000892 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000016 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 89 DE= -9.09D-12 DEPred=-3.29D-12 R= 2.76D+00 Trust test= 2.76D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00359 0.00420 0.00448 0.00864 Eigenvalues --- 0.01220 0.01470 0.01491 0.01623 0.01740 Eigenvalues --- 0.01762 0.01839 0.01959 0.02007 0.02018 Eigenvalues --- 0.02020 0.02058 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02142 0.02161 0.02173 0.02252 Eigenvalues --- 0.02314 0.02331 0.02415 0.02444 0.02455 Eigenvalues --- 0.02612 0.03852 0.04508 0.04620 0.04957 Eigenvalues --- 0.05515 0.06309 0.06362 0.07093 0.07705 Eigenvalues --- 0.07845 0.08018 0.09528 0.12707 0.13124 Eigenvalues --- 0.15303 0.15504 0.15783 0.15876 0.15995 Eigenvalues --- 0.16000 0.16007 0.16009 0.16027 0.16189 Eigenvalues --- 0.16295 0.17302 0.19137 0.19828 0.22042 Eigenvalues --- 0.22659 0.22823 0.23075 0.23219 0.23753 Eigenvalues --- 0.23958 0.24310 0.24472 0.24598 0.24918 Eigenvalues --- 0.25052 0.25165 0.25520 0.25782 0.26072 Eigenvalues --- 0.26459 0.28278 0.31244 0.32980 0.33706 Eigenvalues --- 0.34446 0.34753 0.35067 0.35190 0.35320 Eigenvalues --- 0.35384 0.35405 0.35483 0.35575 0.35701 Eigenvalues --- 0.35961 0.35997 0.36492 0.36799 0.39185 Eigenvalues --- 0.39362 0.39922 0.40482 0.41916 0.41951 Eigenvalues --- 0.42257 0.43099 0.44184 0.44363 0.45002 Eigenvalues --- 0.45122 0.45917 0.46112 0.46172 0.48416 Eigenvalues --- 0.49169 0.49872 0.50698 0.50992 0.51149 Eigenvalues --- 0.52353 0.53282 0.54285 0.54791 0.56510 Eigenvalues --- 0.58788 0.64780 1.25611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.96800363D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.63952330D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 -0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 -0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 -0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09034 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06636 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25803 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05728 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00000 0.00000 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08537 0.00000 0.00000 0.00003 0.00003 -3.08534 D80 0.05603 0.00000 0.00000 0.00003 0.00003 0.05607 D81 0.06654 0.00000 0.00000 0.00003 0.00003 0.06658 D82 -3.07524 0.00000 0.00000 0.00003 0.00003 -3.07520 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.263157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176950 5.324438 7.730519 2 9 0 -0.345253 7.440252 1.384817 3 9 0 2.915206 10.183506 4.809109 4 8 0 2.686211 5.923074 5.016024 5 1 0 1.735574 5.738101 4.988322 6 7 0 5.237212 6.058939 1.638488 7 7 0 4.965537 8.136527 2.516590 8 7 0 4.761334 7.181332 3.468197 9 7 0 1.864878 7.709847 8.758799 10 7 0 -0.067460 9.173210 15.990910 11 6 0 5.246103 7.410402 1.445891 12 6 0 4.925250 5.954676 2.919461 13 6 0 4.394420 7.546034 4.821062 14 6 0 2.881239 7.326785 5.120911 15 6 0 1.987800 8.114018 4.088868 16 6 0 1.181341 7.416932 3.179036 17 6 0 0.431728 8.130415 2.250212 18 6 0 0.407732 9.530774 2.237849 19 6 0 1.238084 10.190912 3.119455 20 6 0 2.023810 9.509812 4.007009 21 6 0 2.526956 7.837113 6.468036 22 6 0 2.183643 7.112162 7.598609 23 6 0 1.746369 5.482863 9.371887 24 6 0 1.628278 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077175 6.425038 12.171948 27 6 0 0.734200 6.899689 13.431090 28 6 0 0.574091 8.280096 13.638615 29 6 0 0.763072 9.173590 12.570389 30 6 0 1.105559 8.688934 11.315392 31 6 0 0.220106 8.773632 14.936600 32 1 0 5.471134 7.870673 0.493739 33 1 0 4.806393 5.042278 3.484522 34 1 0 1.164848 6.335418 3.135101 35 1 0 -0.299288 10.040438 1.586043 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593138 4.604663 9.982462 38 1 0 1.200883 5.356292 12.036549 39 1 0 0.591000 6.210125 14.255379 40 1 0 0.640042 10.238925 12.730607 41 1 0 1.252181 9.372722 10.488039 42 1 0 4.647679 8.595007 4.955576 43 1 0 4.965729 6.936639 5.525702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148854 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825986 4.967622 4.271596 0.000000 5 H 2.808126 4.495821 4.602746 0.968861 0.000000 6 N 6.856933 5.756414 5.697069 4.234834 4.856521 7 N 6.547451 5.474504 3.694539 4.042508 4.721712 8 N 5.319255 5.521299 3.770846 2.878388 3.680885 9 N 2.616281 7.702790 4.777262 4.227944 4.256876 10 N 9.385333 14.711161 11.616784 11.772604 11.666526 11 C 7.298459 5.591769 4.943119 4.638000 5.260154 12 C 5.576436 5.686851 5.049163 3.067552 3.808034 13 C 4.279907 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591204 3.634418 2.379413 2.479442 2.552963 16 C 5.107422 2.355898 3.649295 2.805489 2.529657 17 C 6.399458 1.352381 4.114705 4.195803 3.862697 18 C 7.140925 2.380112 3.650323 5.091681 4.869562 19 C 6.769487 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716708 4.213033 2.887256 2.983690 23 C 1.704285 8.485254 6.654410 4.477793 4.391002 24 C 2.575613 8.616094 6.109847 4.933609 4.885112 25 C 4.012640 9.845488 7.107092 6.396307 6.324686 26 C 4.706072 10.927769 8.468520 7.351749 7.246367 27 C 6.087647 12.106614 9.480443 8.693529 8.580930 28 C 6.797843 12.316903 9.330808 9.185079 9.090564 29 C 6.343450 11.373208 8.117209 8.445871 8.380696 30 C 5.031801 10.113376 6.916667 7.059070 7.009717 31 C 8.225192 13.628953 10.574374 10.612501 10.510914 32 H 8.349008 5.899970 5.523077 5.656854 6.221218 33 H 5.002207 6.057929 5.635897 2.759796 3.489343 34 H 4.812930 2.562139 4.546849 2.454067 2.029026 35 H 8.131851 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435192 9.258371 7.722366 5.253430 5.123124 38 H 4.415384 10.963248 8.858712 7.198278 7.078783 39 H 6.772996 12.963069 10.508174 9.478290 9.349395 40 H 7.177405 11.727332 8.241940 9.073487 9.022226 41 H 4.984749 9.442186 5.972711 6.625667 6.609918 42 H 4.949892 6.246051 2.355046 3.315153 4.079625 43 H 3.903550 6.753301 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982930 6.054688 0.000000 10 N 15.615064 14.420924 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822344 14.357886 13 C 3.612551 2.446517 1.448404 4.683075 12.137610 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559209 3.367414 2.991258 4.689000 12.124545 16 C 4.546155 3.908553 3.599370 5.629100 12.991848 17 C 5.268577 4.541631 4.596709 6.677761 13.789249 18 C 5.978022 4.774432 5.097792 6.925448 13.765912 19 C 5.937970 4.298587 4.646771 6.192798 12.977462 20 C 5.276776 3.572256 3.634030 5.083763 12.169659 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779130 5.883466 4.869248 1.343458 8.930067 23 C 8.504311 8.024966 6.843125 2.312873 7.792311 24 C 8.910694 8.072548 7.028157 1.347992 6.880270 25 C 10.333884 9.380047 8.391953 2.446206 5.404211 26 C 11.331095 10.548672 9.481576 3.731058 4.842222 27 C 12.651064 11.771163 10.749714 4.874945 3.516282 28 C 13.064505 11.958464 11.053401 5.079756 2.596638 29 C 12.215786 10.946007 10.139284 4.229035 3.519907 30 C 10.845731 9.624110 8.787264 2.841011 4.844684 31 C 14.469993 13.310961 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602002 14.043816 34 H 4.347463 4.251092 3.709613 5.831387 13.222839 35 H 6.819672 5.675313 6.109574 7.846254 14.432811 36 H 6.330603 4.816318 4.216476 2.561323 9.749125 37 H 9.220417 8.921120 7.688455 3.348636 7.728561 38 H 11.176105 10.608107 9.456438 4.089469 5.640437 39 H 13.446043 12.674650 11.605956 5.838178 3.496500 40 H 12.713825 11.289646 10.588963 4.865358 3.502268 41 H 10.255544 8.880382 8.148284 2.476050 5.662406 42 H 4.216902 2.501977 2.055162 4.794997 12.014385 43 H 3.994307 3.239519 2.082060 4.545992 11.826065 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418837 4.027708 3.610650 2.582374 1.401463 17 C 4.933919 5.037209 4.759590 3.858346 2.408793 18 C 5.341630 5.801813 5.148384 4.391793 2.816040 19 C 5.157157 5.619688 4.455705 3.861218 2.411498 20 C 4.620608 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576388 2.582961 3.655181 23 C 8.876089 7.208446 5.654986 4.770616 5.906908 24 C 9.076189 7.634023 5.697123 4.821063 5.816157 25 C 10.439633 9.060367 7.015974 6.190125 7.090583 26 C 11.549857 10.031821 8.142253 7.333819 8.307711 27 C 12.816516 11.355716 9.378036 8.593675 9.503853 28 C 13.086122 11.800018 9.637583 8.875979 9.655249 29 C 12.122741 10.992067 8.711354 7.961911 8.634747 30 C 10.778952 9.620700 7.368796 6.586355 7.302843 31 C 14.460923 13.209713 11.011631 10.272426 11.010592 32 H 1.081240 3.138974 4.471065 5.330487 5.011764 33 H 3.155530 1.079764 2.867901 3.406312 4.212515 34 H 4.545950 3.785774 3.839035 2.805753 2.179528 35 H 6.139063 6.765150 6.222403 5.474939 3.899487 36 H 6.015260 5.294006 2.916865 2.195718 2.687375 37 H 9.699968 7.925370 6.568021 5.718726 6.870647 38 H 11.521511 9.866624 8.188828 7.384611 8.449256 39 H 13.681873 12.138946 10.259483 9.483176 10.437136 40 H 12.512440 11.531538 9.160126 8.450502 9.000629 41 H 10.077825 9.080631 6.732391 5.970406 6.563144 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542038 5.719387 6.143393 5.516847 4.321326 23 C 6.512395 7.710776 8.310958 7.843277 6.713808 24 C 6.611917 7.705112 8.076170 7.444843 6.350595 25 C 7.918785 8.923529 9.173250 8.481610 7.461717 26 C 9.048047 10.087901 10.429768 9.805882 8.779418 27 C 10.274827 11.252475 11.502948 10.835860 9.863526 28 C 10.512687 11.390276 11.470367 10.711901 9.817420 29 C 9.563383 10.378056 10.344816 9.517391 8.662216 30 C 8.235533 9.107330 9.143163 8.333479 7.411443 31 C 11.874549 12.704446 12.722686 11.945287 11.101859 32 H 5.081243 5.343059 5.606772 5.495144 5.187859 33 H 4.344342 5.495253 6.406950 6.274913 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373265 8.577149 9.254771 8.856247 7.742868 38 H 9.094072 10.200967 10.680351 10.143446 9.077579 39 H 11.157520 12.158820 12.469215 11.843740 10.861398 40 H 9.974424 10.692421 10.519192 9.629859 8.862707 41 H 7.566482 8.371276 8.294800 7.413883 6.528243 42 H 4.069331 5.030814 5.122387 4.188507 2.936211 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775736 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919527 10.075920 11.420019 33 H 4.680629 5.299901 6.649731 7.247978 8.695847 34 H 3.901139 4.643725 6.321592 6.648672 8.021571 35 H 6.056084 7.133772 9.250707 8.982390 10.017959 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238692 4.872803 2.722866 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926642 4.637591 3.412105 41 H 4.488159 3.785044 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132443 5.934985 7.127303 43 H 2.765223 3.473867 5.222154 5.384245 6.697784 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560943 13.811459 14.033404 13.027237 11.697690 33 H 9.554604 10.907197 11.467408 10.768897 9.397701 34 H 9.037717 10.320429 10.698345 9.861101 8.512327 35 H 11.270632 12.297868 12.211720 11.069593 9.922721 36 H 6.274859 7.346705 7.334845 6.233897 4.933030 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338663 9.488085 9.596273 8.567982 7.280295 43 H 7.717200 8.966737 9.322592 8.502581 7.175790 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888255 4.169710 0.000000 34 H 12.087714 5.279952 3.880097 0.000000 35 H 13.420580 6.260893 7.392821 4.274395 0.000000 36 H 8.653969 6.855798 5.464894 4.526468 5.862967 37 H 6.618837 10.758324 7.262213 7.075684 10.179823 38 H 4.588075 12.561593 9.286305 8.955209 11.550100 39 H 2.678282 14.695437 11.625178 11.135780 13.265595 40 H 2.681387 13.367460 11.395336 10.372392 11.185841 41 H 4.605842 10.951792 8.968524 7.956038 9.060819 42 H 10.920447 4.594641 3.848516 4.533209 6.157557 43 H 10.698621 5.142810 2.789338 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633230 2.222180 0.000000 39 H 8.349041 4.673286 2.454423 0.000000 40 H 6.552872 6.340788 4.963502 4.307965 0.000000 41 H 4.120343 4.806896 4.304907 4.963067 2.480752 42 H 2.699988 7.107929 8.515272 10.422603 8.900266 43 H 3.316404 6.056005 7.685226 9.791493 9.029248 41 42 43 41 H 0.000000 42 H 6.537767 0.000000 43 H 6.659560 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877093425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000029 0.000017 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2866 1382. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2186 1853. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000148 -0.000000042 -0.000000142 2 9 -0.000000565 0.000000248 0.000000245 3 9 -0.000000267 0.000000158 0.000000097 4 8 -0.000000147 0.000000139 -0.000000149 5 1 -0.000000158 0.000000095 -0.000000063 6 7 -0.000000486 0.000000395 -0.000000428 7 7 -0.000000481 0.000000317 -0.000000237 8 7 -0.000000328 0.000000293 -0.000000312 9 7 0.000000184 -0.000000098 0.000000027 10 7 0.000000894 -0.000000580 0.000000314 11 6 -0.000000561 0.000000371 -0.000000315 12 6 -0.000000388 0.000000308 -0.000000361 13 6 -0.000000217 0.000000175 -0.000000249 14 6 -0.000000166 0.000000119 -0.000000101 15 6 -0.000000306 0.000000120 0.000000048 16 6 -0.000000368 0.000000187 0.000000105 17 6 -0.000000485 0.000000249 0.000000218 18 6 -0.000000530 0.000000234 0.000000301 19 6 -0.000000489 0.000000177 0.000000214 20 6 -0.000000347 0.000000152 0.000000107 21 6 -0.000000053 0.000000050 -0.000000038 22 6 0.000000072 -0.000000060 -0.000000006 23 6 0.000000306 -0.000000157 -0.000000078 24 6 0.000000324 -0.000000181 0.000000020 25 6 0.000000433 -0.000000259 0.000000073 26 6 0.000000568 -0.000000335 0.000000043 27 6 0.000000679 -0.000000413 0.000000104 28 6 0.000000671 -0.000000427 0.000000210 29 6 0.000000551 -0.000000360 0.000000239 30 6 0.000000433 -0.000000281 0.000000162 31 6 0.000000791 -0.000000505 0.000000282 32 1 -0.000000668 0.000000453 -0.000000319 33 1 -0.000000286 0.000000253 -0.000000417 34 1 -0.000000356 0.000000190 0.000000032 35 1 -0.000000602 0.000000234 0.000000402 36 1 -0.000000067 0.000000032 0.000000046 37 1 0.000000393 -0.000000193 -0.000000113 38 1 0.000000576 -0.000000321 -0.000000032 39 1 0.000000785 -0.000000465 0.000000083 40 1 0.000000534 -0.000000367 0.000000310 41 1 0.000000328 -0.000000228 0.000000196 42 1 -0.000000228 0.000000174 -0.000000195 43 1 -0.000000121 0.000000148 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000894 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000011 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 90 DE= 9.55D-12 DEPred=-2.26D-12 R=-4.22D+00 Trust test=-4.22D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00371 0.00411 0.00445 0.00872 Eigenvalues --- 0.01219 0.01471 0.01492 0.01622 0.01740 Eigenvalues --- 0.01763 0.01841 0.01960 0.02010 0.02018 Eigenvalues --- 0.02025 0.02061 0.02084 0.02089 0.02127 Eigenvalues --- 0.02136 0.02140 0.02161 0.02173 0.02253 Eigenvalues --- 0.02307 0.02331 0.02415 0.02444 0.02458 Eigenvalues --- 0.02614 0.03846 0.04514 0.04621 0.04959 Eigenvalues --- 0.05516 0.06326 0.06387 0.07105 0.07711 Eigenvalues --- 0.07852 0.08019 0.09539 0.12706 0.13102 Eigenvalues --- 0.15297 0.15510 0.15797 0.15876 0.15995 Eigenvalues --- 0.16001 0.16007 0.16010 0.16029 0.16188 Eigenvalues --- 0.16297 0.17278 0.19138 0.19865 0.22044 Eigenvalues --- 0.22699 0.22833 0.23089 0.23201 0.23757 Eigenvalues --- 0.23956 0.24312 0.24486 0.24598 0.24916 Eigenvalues --- 0.25052 0.25170 0.25514 0.25782 0.26054 Eigenvalues --- 0.26480 0.28274 0.31281 0.33011 0.33701 Eigenvalues --- 0.34447 0.34758 0.35065 0.35190 0.35322 Eigenvalues --- 0.35382 0.35405 0.35482 0.35576 0.35703 Eigenvalues --- 0.35960 0.35996 0.36547 0.36814 0.39212 Eigenvalues --- 0.39371 0.39925 0.40445 0.41915 0.41954 Eigenvalues --- 0.42220 0.43085 0.44184 0.44388 0.45018 Eigenvalues --- 0.45124 0.45914 0.46112 0.46174 0.48443 Eigenvalues --- 0.49160 0.49881 0.50695 0.50971 0.51175 Eigenvalues --- 0.52355 0.53297 0.54278 0.54791 0.56465 Eigenvalues --- 0.58806 0.64821 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.07853487D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.13947388D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65640 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06635 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91756 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00001 -0.00001 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08534 -0.00000 0.00000 -0.00005 -0.00005 -3.08539 D80 0.05607 -0.00000 0.00000 -0.00005 -0.00005 0.05602 D81 0.06658 -0.00000 0.00000 -0.00005 -0.00005 0.06653 D82 -3.07520 -0.00000 0.00000 -0.00005 -0.00005 -3.07525 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.254273D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176963 5.324438 7.730522 2 9 0 -0.345256 7.440226 1.384824 3 9 0 2.915191 10.183506 4.809106 4 8 0 2.686224 5.923073 5.016027 5 1 0 1.735588 5.738094 4.988325 6 7 0 5.237214 6.058956 1.638483 7 7 0 4.965532 8.136542 2.516588 8 7 0 4.761335 7.181344 3.468194 9 7 0 1.864881 7.709846 8.758800 10 7 0 -0.067461 9.173216 15.990908 11 6 0 5.246099 7.410419 1.445887 12 6 0 4.925255 5.954690 2.919456 13 6 0 4.394423 7.546044 4.821060 14 6 0 2.881243 7.326785 5.120913 15 6 0 1.987798 8.114011 4.088870 16 6 0 1.181342 7.416919 3.179040 17 6 0 0.431722 8.130395 2.250217 18 6 0 0.407717 9.530754 2.237852 19 6 0 1.238066 10.190899 3.119456 20 6 0 2.023799 9.509805 4.007009 21 6 0 2.526960 7.837113 6.468037 22 6 0 2.183650 7.112161 7.598611 23 6 0 1.746379 5.482862 9.371889 24 6 0 1.628281 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096640 26 6 0 1.077121 6.425035 12.171936 27 6 0 0.734146 6.899687 13.431077 28 6 0 0.574090 8.280099 13.638614 29 6 0 0.763125 9.173595 12.570400 30 6 0 1.105611 8.688938 11.315403 31 6 0 0.220105 8.773636 14.936599 32 1 0 5.471126 7.870692 0.493736 33 1 0 4.806403 5.042291 3.484516 34 1 0 1.164857 6.335404 3.135105 35 1 0 -0.299307 10.040413 1.586046 36 1 0 2.527815 8.913272 6.597167 37 1 0 1.593154 4.604661 9.982466 38 1 0 1.200783 5.356285 12.036527 39 1 0 0.590903 6.210120 14.255357 40 1 0 0.640136 10.238934 12.730626 41 1 0 1.252274 9.372728 10.488060 42 1 0 4.647676 8.595018 4.955574 43 1 0 4.965737 6.936652 5.525698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148848 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495819 4.602746 0.968861 0.000000 6 N 6.856938 5.756407 5.697066 4.234835 4.856520 7 N 6.547454 5.474505 3.694537 4.042510 4.721713 8 N 5.319259 5.521297 3.770844 2.878389 3.680885 9 N 2.616280 7.702786 4.777261 4.227944 4.256876 10 N 9.385334 14.711156 11.616780 11.772604 11.666527 11 C 7.298462 5.591767 4.943115 4.638002 5.260154 12 C 5.576440 5.686844 5.049160 3.067552 3.808032 13 C 4.279911 5.855209 3.023984 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552962 16 C 5.107419 2.355898 3.649295 2.805489 2.529655 17 C 6.399454 1.352381 4.114705 4.195802 3.862694 18 C 7.140921 2.380112 3.650323 5.091681 4.869560 19 C 6.769484 3.616913 2.380698 4.889631 4.854655 20 C 5.604044 4.095294 1.375433 3.784386 3.907921 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983690 23 C 1.704285 8.485247 6.654410 4.477793 4.391001 24 C 2.575613 8.616088 6.109847 4.933609 4.885112 25 C 4.012641 9.845482 7.107091 6.396307 6.324686 26 C 4.706073 10.927742 8.468522 7.351748 7.246359 27 C 6.087648 12.106589 9.480443 8.693529 8.580923 28 C 6.797844 12.316897 9.330805 9.185079 9.090564 29 C 6.343451 11.373222 8.117203 8.445872 8.380704 30 C 5.031802 10.113392 6.916662 7.059071 7.009726 31 C 8.225193 13.628948 10.574371 10.612501 10.510915 32 H 8.349012 5.899969 5.523073 5.656857 6.221218 33 H 5.002213 6.057920 5.635895 2.759794 3.489339 34 H 4.812927 2.562139 4.546849 2.454066 2.029024 35 H 8.131846 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131307 2.227267 3.386206 3.646608 37 H 2.435192 9.258364 7.722366 5.253429 5.123123 38 H 4.415385 10.963204 8.858718 7.198278 7.078767 39 H 6.772997 12.963031 10.508176 9.478289 9.349384 40 H 7.177405 11.727361 8.241931 9.073487 9.022239 41 H 4.984749 9.442223 5.972702 6.625668 6.609934 42 H 4.949895 6.246052 2.355047 3.315154 4.079625 43 H 3.903556 6.753300 3.906444 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982930 6.054690 0.000000 10 N 15.615066 14.420923 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585217 12 C 1.322529 2.219099 1.353759 6.822346 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559205 3.367414 2.991256 4.688998 12.124542 16 C 4.546150 3.908554 3.599369 5.629098 12.991845 17 C 5.268570 4.541632 4.596707 6.677758 13.789244 18 C 5.978015 4.774431 5.097789 6.925445 13.765906 19 C 5.937964 4.298585 4.646769 6.192796 12.977456 20 C 5.276771 3.572254 3.634028 5.083761 12.169655 21 C 5.816521 4.652982 3.797568 2.387915 9.959983 22 C 6.779131 5.883467 4.869249 1.343458 8.930067 23 C 8.504316 8.024969 6.843130 2.312873 7.792312 24 C 8.910698 8.072550 7.028161 1.347992 6.880270 25 C 10.333888 9.380048 8.391956 2.446205 5.404211 26 C 11.331108 10.548684 9.481590 3.731059 4.842222 27 C 12.651076 11.771173 10.749726 4.874946 3.516282 28 C 13.064507 11.958463 11.053403 5.079756 2.596638 29 C 12.215779 10.945997 10.139275 4.229033 3.519907 30 C 10.845724 9.624099 8.787254 2.841009 4.844685 31 C 14.469995 13.310959 12.437140 6.480905 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508630 33 H 2.151057 3.246012 2.139590 6.602005 14.043821 34 H 4.347459 4.251093 3.709612 5.831386 13.222837 35 H 6.819664 5.675312 6.109571 7.846251 14.432804 36 H 6.330601 4.816316 4.216475 2.561322 9.749122 37 H 9.220423 8.921124 7.688459 3.348636 7.728564 38 H 11.176129 10.608130 9.456464 4.089471 5.640437 39 H 13.446061 12.674667 11.605975 5.838179 3.496500 40 H 12.713811 11.289627 10.588946 4.865356 3.502268 41 H 10.255528 8.880361 8.148263 2.476046 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014384 43 H 3.994307 3.239518 2.082060 4.545997 11.826069 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254048 3.828688 2.578862 1.575780 0.000000 16 C 4.418836 4.027702 3.610649 2.582374 1.401463 17 C 4.933916 5.037203 4.759590 3.858346 2.408793 18 C 5.341626 5.801807 5.148384 4.391793 2.816040 19 C 5.157153 5.619682 4.455705 3.861218 2.411498 20 C 4.620604 4.715937 3.184163 2.596453 1.398656 21 C 5.726934 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545325 3.576389 2.582961 3.655180 23 C 8.876094 7.208452 5.654990 4.770616 5.906905 24 C 9.076191 7.634027 5.697126 4.821063 5.816155 25 C 10.439635 9.060371 7.015977 6.190125 7.090581 26 C 11.549869 10.031836 8.142268 7.333821 8.307703 27 C 12.816527 11.355730 9.378049 8.593676 9.503845 28 C 13.086123 11.800022 9.637585 8.875979 9.655246 29 C 12.122732 10.992061 8.711344 7.961909 8.634749 30 C 10.778942 9.620692 7.368784 6.586352 7.302847 31 C 14.460922 13.209716 11.011632 10.272425 11.010589 32 H 1.081240 3.138974 4.471065 5.330488 5.011763 33 H 3.155530 1.079764 2.867901 3.406310 4.212510 34 H 4.545949 3.785769 3.839035 2.805753 2.179528 35 H 6.139059 6.765144 6.222403 5.474939 3.899487 36 H 6.015258 5.294005 2.916864 2.195719 2.687377 37 H 9.699972 7.925376 6.568025 5.718726 6.870644 38 H 11.521533 9.866650 8.188855 7.384615 8.449243 39 H 13.681889 12.138966 10.259504 9.483178 10.437125 40 H 12.512423 11.531524 9.160108 8.450498 9.000636 41 H 10.077807 9.080613 6.732367 5.970401 6.563155 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542037 5.719385 6.143391 5.516845 4.321325 23 C 6.512390 7.710770 8.310952 7.843272 6.713805 24 C 6.611913 7.705107 8.076165 7.444839 6.350592 25 C 7.918781 8.923523 9.173244 8.481605 7.461714 26 C 9.048031 10.087879 10.429746 9.805867 8.779410 27 C 10.274812 11.252455 11.502928 10.835845 9.863518 28 C 10.512684 11.390271 11.470361 10.711896 9.817416 29 C 9.563391 10.378067 10.344825 9.517396 8.662217 30 C 8.235543 9.107343 9.143174 8.333485 7.411445 31 C 11.874546 12.704441 12.722680 11.945281 11.101855 32 H 5.081242 5.343058 5.606769 5.495140 5.187856 33 H 4.344334 5.495245 6.406942 6.274907 5.289099 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886689 3.923042 2.705329 37 H 7.373261 8.577144 9.254766 8.856243 7.742866 38 H 9.094046 10.200932 10.680317 10.143424 9.077569 39 H 11.157498 12.158790 12.469185 11.843720 10.861388 40 H 9.974441 10.692444 10.519213 9.629872 8.862711 41 H 7.566504 8.371305 8.294828 7.413901 6.528251 42 H 4.069331 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400888 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013641 4.416901 3.789419 2.429174 28 C 7.444938 6.358962 5.234858 4.283653 2.807575 29 C 6.491235 5.566515 4.981844 3.770189 2.428846 30 C 5.122772 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660445 7.865248 9.919531 10.075922 11.420021 33 H 4.680629 5.299903 6.649738 7.247984 8.695853 34 H 3.901139 4.643723 6.321588 6.648669 8.021568 35 H 6.056084 7.133769 9.250701 8.982384 10.017952 36 H 1.083879 2.089339 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238696 4.872806 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664786 3.412141 40 H 6.967702 6.204573 5.926644 4.637591 3.412105 41 H 4.488153 3.785042 4.076891 2.677504 2.150975 42 H 2.712822 3.905884 6.132445 5.934988 7.127304 43 H 2.765225 3.473871 5.222161 5.384252 6.697790 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431514 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560954 13.811468 14.033403 13.027227 11.697681 33 H 9.554621 10.907212 11.467414 10.768893 9.397696 34 H 9.037701 10.320415 10.698343 9.861110 8.512338 35 H 11.270607 12.297843 12.211713 11.069605 9.922735 36 H 6.274861 7.346707 7.334843 6.233892 4.933025 37 H 2.893757 4.230598 5.283441 5.316155 4.323857 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338679 9.488099 9.596273 8.567967 7.280279 43 H 7.717225 8.966758 9.322597 8.502570 7.175776 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888260 4.169710 0.000000 34 H 12.087711 5.279953 3.880089 0.000000 35 H 13.420573 6.260889 7.392814 4.274395 0.000000 36 H 8.653967 6.855795 5.464893 4.526470 5.862969 37 H 6.618840 10.758328 7.262220 7.075680 10.179817 38 H 4.588075 12.561613 9.286333 8.955182 11.550060 39 H 2.678282 14.695451 11.625200 11.135758 13.265559 40 H 2.681387 13.367443 11.395325 10.372410 11.185868 41 H 4.605842 10.951773 8.968509 7.956062 9.060853 42 H 10.920446 4.594640 3.848516 4.533210 6.157558 43 H 10.698625 5.142810 2.789339 4.530245 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633235 2.222175 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552864 6.340793 4.963502 4.307965 0.000000 41 H 4.120334 4.806900 4.304907 4.963067 2.480752 42 H 2.699986 7.107932 8.515302 10.422625 8.900240 43 H 3.316404 6.056012 7.685268 9.791525 9.029224 41 42 43 41 H 0.000000 42 H 6.537736 0.000000 43 H 6.659528 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878972509 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000042 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2926 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2861 2613. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000138 -0.000000087 -0.000000105 2 9 -0.000000545 0.000000264 0.000000269 3 9 -0.000000186 0.000000178 0.000000137 4 8 -0.000000238 0.000000060 -0.000000160 5 1 -0.000000051 0.000000115 -0.000000048 6 7 -0.000000508 0.000000376 -0.000000367 7 7 -0.000000444 0.000000288 -0.000000284 8 7 -0.000000376 0.000000276 -0.000000218 9 7 0.000000196 -0.000000153 0.000000052 10 7 0.000000892 -0.000000567 0.000000347 11 6 -0.000000555 0.000000435 -0.000000376 12 6 -0.000000332 0.000000268 -0.000000438 13 6 -0.000000226 0.000000143 -0.000000240 14 6 -0.000000143 0.000000203 -0.000000105 15 6 -0.000000267 0.000000136 0.000000111 16 6 -0.000000408 0.000000229 0.000000042 17 6 -0.000000519 0.000000166 0.000000159 18 6 -0.000000530 0.000000231 0.000000282 19 6 -0.000000403 0.000000207 0.000000285 20 6 -0.000000514 0.000000129 0.000000029 21 6 -0.000000063 -0.000000003 -0.000000030 22 6 0.000000080 0.000000027 -0.000000038 23 6 0.000000305 -0.000000124 -0.000000054 24 6 0.000000294 -0.000000193 -0.000000008 25 6 0.000000430 -0.000000286 0.000000104 26 6 0.000000588 -0.000000339 -0.000000004 27 6 0.000000690 -0.000000439 0.000000140 28 6 0.000000677 -0.000000428 0.000000218 29 6 0.000000538 -0.000000320 0.000000205 30 6 0.000000425 -0.000000299 0.000000162 31 6 0.000000782 -0.000000522 0.000000256 32 1 -0.000000668 0.000000455 -0.000000320 33 1 -0.000000289 0.000000289 -0.000000402 34 1 -0.000000358 0.000000209 0.000000053 35 1 -0.000000619 0.000000228 0.000000403 36 1 -0.000000061 0.000000040 0.000000015 37 1 0.000000397 -0.000000171 -0.000000129 38 1 0.000000589 -0.000000294 -0.000000017 39 1 0.000000793 -0.000000451 0.000000078 40 1 0.000000528 -0.000000383 0.000000311 41 1 0.000000317 -0.000000232 0.000000200 42 1 -0.000000212 0.000000169 -0.000000202 43 1 -0.000000145 0.000000168 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000892 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000020 Search for a local minimum. Step number 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 91 DE= -1.27D-11 DEPred=-4.25D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00366 0.00419 0.00447 0.00866 Eigenvalues --- 0.01219 0.01471 0.01491 0.01623 0.01740 Eigenvalues --- 0.01762 0.01840 0.01960 0.02006 0.02018 Eigenvalues --- 0.02020 0.02059 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02142 0.02161 0.02173 0.02252 Eigenvalues --- 0.02313 0.02333 0.02415 0.02444 0.02458 Eigenvalues --- 0.02618 0.03852 0.04513 0.04622 0.04959 Eigenvalues --- 0.05517 0.06303 0.06380 0.07097 0.07706 Eigenvalues --- 0.07860 0.08019 0.09528 0.12707 0.13146 Eigenvalues --- 0.15311 0.15512 0.15780 0.15874 0.15995 Eigenvalues --- 0.16000 0.16007 0.16009 0.16027 0.16189 Eigenvalues --- 0.16298 0.17304 0.19151 0.19870 0.22041 Eigenvalues --- 0.22652 0.22822 0.23070 0.23217 0.23753 Eigenvalues --- 0.23961 0.24312 0.24476 0.24600 0.24918 Eigenvalues --- 0.25052 0.25167 0.25523 0.25782 0.26084 Eigenvalues --- 0.26455 0.28290 0.31243 0.32978 0.33724 Eigenvalues --- 0.34446 0.34755 0.35064 0.35187 0.35320 Eigenvalues --- 0.35381 0.35405 0.35482 0.35576 0.35695 Eigenvalues --- 0.35967 0.35996 0.36504 0.36816 0.39169 Eigenvalues --- 0.39373 0.39934 0.40461 0.41907 0.41959 Eigenvalues --- 0.42227 0.43116 0.44178 0.44404 0.45013 Eigenvalues --- 0.45122 0.45922 0.46118 0.46175 0.48450 Eigenvalues --- 0.49156 0.49905 0.50689 0.50973 0.51134 Eigenvalues --- 0.52346 0.53305 0.54294 0.54799 0.56510 Eigenvalues --- 0.58784 0.64782 1.25603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.92539492D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.02102444D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65640 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06635 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13145 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91756 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23014 D49 2.25802 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00000 0.00000 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08539 0.00000 0.00000 0.00003 0.00003 -3.08535 D80 0.05602 0.00000 0.00000 0.00003 0.00003 0.05605 D81 0.06653 0.00000 0.00000 0.00003 0.00003 0.06656 D82 -3.07525 0.00000 0.00000 0.00003 0.00003 -3.07522 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00745 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13951 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.142077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176955 5.324438 7.730520 2 9 0 -0.345256 7.440244 1.384821 3 9 0 2.915202 10.183506 4.809108 4 8 0 2.686216 5.923073 5.016025 5 1 0 1.735580 5.738099 4.988324 6 7 0 5.237214 6.058944 1.638487 7 7 0 4.965534 8.136531 2.516588 8 7 0 4.761335 7.181335 3.468196 9 7 0 1.864879 7.709847 8.758799 10 7 0 -0.067461 9.173212 15.990909 11 6 0 5.246101 7.410406 1.445889 12 6 0 4.925254 5.954680 2.919460 13 6 0 4.394422 7.546038 4.821060 14 6 0 2.881241 7.326785 5.120911 15 6 0 1.987800 8.114016 4.088869 16 6 0 1.181341 7.416928 3.179038 17 6 0 0.431725 8.130409 2.250215 18 6 0 0.407726 9.530768 2.237852 19 6 0 1.238078 10.190908 3.119456 20 6 0 2.023806 9.509810 4.007009 21 6 0 2.526958 7.837113 6.468036 22 6 0 2.183646 7.112162 7.598609 23 6 0 1.746372 5.482862 9.371888 24 6 0 1.628279 6.826752 9.749378 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077157 6.425037 12.171943 27 6 0 0.734182 6.899688 13.431085 28 6 0 0.574090 8.280097 13.638614 29 6 0 0.763089 9.173591 12.570392 30 6 0 1.105576 8.688935 11.315395 31 6 0 0.220105 8.773633 14.936599 32 1 0 5.471131 7.870678 0.493737 33 1 0 4.806400 5.042282 3.484521 34 1 0 1.164850 6.335414 3.135103 35 1 0 -0.299296 10.040431 1.586046 36 1 0 2.527817 8.913272 6.597167 37 1 0 1.593143 4.604662 9.982463 38 1 0 1.200850 5.356290 12.036542 39 1 0 0.590968 6.210123 14.255371 40 1 0 0.640072 10.238928 12.730613 41 1 0 1.252211 9.372724 10.488045 42 1 0 4.647679 8.595011 4.955574 43 1 0 4.965732 6.936644 5.525700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148851 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825986 4.967622 4.271596 0.000000 5 H 2.808125 4.495821 4.602746 0.968861 0.000000 6 N 6.856935 5.756415 5.697069 4.234834 4.856521 7 N 6.547452 5.474505 3.694539 4.042508 4.721712 8 N 5.319257 5.521300 3.770846 2.878388 3.680885 9 N 2.616281 7.702787 4.777262 4.227944 4.256876 10 N 9.385334 14.711157 11.616783 11.772604 11.666526 11 C 7.298460 5.591770 4.943118 4.638000 5.260154 12 C 5.576437 5.686852 5.049163 3.067552 3.808034 13 C 4.279909 5.855209 3.023983 2.364316 3.219637 14 C 3.363848 4.937765 2.873887 1.421071 1.963172 15 C 4.591203 3.634418 2.379413 2.479442 2.552963 16 C 5.107421 2.355898 3.649295 2.805489 2.529657 17 C 6.399456 1.352381 4.114705 4.195803 3.862696 18 C 7.140923 2.380112 3.650323 5.091681 4.869562 19 C 6.769485 3.616913 2.380698 4.889631 4.854656 20 C 5.604045 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899714 2.407747 2.687320 22 C 1.792596 6.716706 4.213033 2.887257 2.983689 23 C 1.704285 8.485251 6.654410 4.477793 4.391001 24 C 2.575613 8.616091 6.109847 4.933609 4.885112 25 C 4.012640 9.845484 7.107092 6.396307 6.324685 26 C 4.706072 10.927759 8.468521 7.351749 7.246364 27 C 6.087648 12.106604 9.480443 8.693530 8.580927 28 C 6.797843 12.316899 9.330807 9.185080 9.090563 29 C 6.343450 11.373211 8.117207 8.445872 8.380698 30 C 5.031801 10.113379 6.916665 7.059071 7.009720 31 C 8.225192 13.628949 10.574373 10.612502 10.510914 32 H 8.349010 5.899971 5.523076 5.656854 6.221217 33 H 5.002209 6.057930 5.635897 2.759796 3.489344 34 H 4.812929 2.562139 4.546849 2.454067 2.029026 35 H 8.131849 2.608366 4.554295 6.134384 5.850322 36 H 3.779858 6.131305 2.227266 3.386206 3.646607 37 H 2.435192 9.258367 7.722366 5.253430 5.123123 38 H 4.415384 10.963232 8.858714 7.198278 7.078777 39 H 6.772996 12.963054 10.508174 9.478290 9.349391 40 H 7.177405 11.727339 8.241937 9.073487 9.022230 41 H 4.984749 9.442196 5.972708 6.625668 6.609923 42 H 4.949894 6.246052 2.355046 3.315153 4.079625 43 H 3.903552 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982931 6.054689 0.000000 10 N 15.615065 14.420925 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585219 12 C 1.322529 2.219099 1.353759 6.822345 14.357887 13 C 3.612551 2.446517 1.448404 4.683076 12.137611 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559209 3.367414 2.991258 4.688999 12.124543 16 C 4.546156 3.908553 3.599371 5.629099 12.991846 17 C 5.268577 4.541632 4.596709 6.677759 13.789245 18 C 5.978023 4.774432 5.097792 6.925446 13.765908 19 C 5.937971 4.298587 4.646772 6.192797 12.977458 20 C 5.276776 3.572256 3.634030 5.083761 12.169657 21 C 5.816522 4.652983 3.797568 2.387915 9.959983 22 C 6.779130 5.883466 4.869248 1.343458 8.930067 23 C 8.504313 8.024967 6.843127 2.312873 7.792311 24 C 8.910696 8.072549 7.028159 1.347992 6.880270 25 C 10.333886 9.380048 8.391955 2.446206 5.404211 26 C 11.331099 10.548677 9.481581 3.731058 4.842222 27 C 12.651068 11.771167 10.749719 4.874945 3.516282 28 C 13.064506 11.958464 11.053402 5.079756 2.596638 29 C 12.215784 10.946004 10.139281 4.229034 3.519907 30 C 10.845729 9.624107 8.787261 2.841010 4.844685 31 C 14.469994 13.310961 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602003 14.043818 34 H 4.347464 4.251092 3.709614 5.831386 13.222837 35 H 6.819673 5.675313 6.109574 7.846251 14.432806 36 H 6.330603 4.816318 4.216476 2.561323 9.749124 37 H 9.220419 8.921122 7.688456 3.348636 7.728562 38 H 11.176113 10.608115 9.456447 4.089469 5.640437 39 H 13.446049 12.674656 11.605962 5.838178 3.496500 40 H 12.713821 11.289641 10.588958 4.865358 3.502268 41 H 10.255539 8.880376 8.148277 2.476049 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014386 43 H 3.994307 3.239519 2.082060 4.545994 11.826067 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302583 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418838 4.027708 3.610650 2.582374 1.401463 17 C 4.933919 5.037210 4.759590 3.858346 2.408793 18 C 5.341630 5.801814 5.148384 4.391793 2.816040 19 C 5.157157 5.619688 4.455705 3.861218 2.411498 20 C 4.620608 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678437 2.506925 1.483474 2.455159 22 C 6.879212 5.545324 3.576389 2.582961 3.655180 23 C 8.876091 7.208448 5.654988 4.770616 5.906907 24 C 9.076190 7.634025 5.697125 4.821063 5.816155 25 C 10.439634 9.060368 7.015975 6.190126 7.090582 26 C 11.549862 10.031826 8.142258 7.333820 8.307708 27 C 12.816520 11.355721 9.378041 8.593676 9.503850 28 C 13.086123 11.800020 9.637584 8.875979 9.655247 29 C 12.122739 10.992065 8.711352 7.961911 8.634747 30 C 10.778949 9.620697 7.368793 6.586354 7.302844 31 C 14.460923 13.209715 11.011632 10.272426 11.010590 32 H 1.081240 3.138974 4.471065 5.330487 5.011764 33 H 3.155530 1.079764 2.867901 3.406312 4.212516 34 H 4.545950 3.785775 3.839035 2.805753 2.179528 35 H 6.139064 6.765151 6.222403 5.474939 3.899487 36 H 6.015259 5.294006 2.916865 2.195718 2.687375 37 H 9.699969 7.925372 6.568023 5.718727 6.870646 38 H 11.521518 9.866632 8.188838 7.384613 8.449251 39 H 13.681878 12.138953 10.259491 9.483177 10.437132 40 H 12.512435 11.531534 9.160121 8.450501 9.000631 41 H 10.077820 9.080625 6.732384 5.970405 6.563147 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718690 5.025343 4.291218 3.017902 22 C 4.542037 5.719386 6.143392 5.516846 4.321326 23 C 6.512392 7.710773 8.310955 7.843275 6.713806 24 C 6.611915 7.705109 8.076167 7.444841 6.350593 25 C 7.918783 8.923526 9.173246 8.481607 7.461716 26 C 9.048041 10.087892 10.429759 9.805876 8.779414 27 C 10.274821 11.252467 11.502940 10.835854 9.863522 28 C 10.512685 11.390273 11.470364 10.711898 9.817418 29 C 9.563384 10.378058 10.344817 9.517391 8.662215 30 C 8.235535 9.107333 9.143165 8.333480 7.411443 31 C 11.874547 12.704443 12.722682 11.945284 11.101857 32 H 5.081243 5.343059 5.606773 5.495144 5.187859 33 H 4.344343 5.495254 6.406951 6.274914 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407737 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889014 4.886687 3.923041 2.705328 37 H 7.373263 8.577146 9.254768 8.856245 7.742867 38 H 9.094063 10.200955 10.680339 10.143438 9.077575 39 H 11.157512 12.158809 12.469203 11.843733 10.861394 40 H 9.974428 10.692427 10.519197 9.629862 8.862708 41 H 7.566488 8.371284 8.294807 7.413888 6.528245 42 H 4.069331 5.030814 5.122387 4.188508 2.936212 43 H 4.478740 5.719362 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052309 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358963 5.234857 4.283653 2.807575 29 C 6.491237 5.566516 4.981843 3.770189 2.428846 30 C 5.122774 4.178869 3.803518 2.488645 1.405704 31 C 8.826959 7.775736 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919529 10.075921 11.420020 33 H 4.680630 5.299902 6.649734 7.247980 8.695850 34 H 3.901139 4.643724 6.321589 6.648670 8.021569 35 H 6.056084 7.133770 9.250703 8.982386 10.017954 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238693 4.872804 2.722865 2.752467 2.168749 39 H 8.187658 6.903823 5.070728 4.664785 3.412141 40 H 6.967705 6.204574 5.926642 4.637591 3.412105 41 H 4.488157 3.785043 4.076890 2.677504 2.150975 42 H 2.712823 3.905885 6.132444 5.934987 7.127304 43 H 2.765223 3.473869 5.222157 5.384248 6.697786 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560947 13.811462 14.033404 13.027234 11.697688 33 H 9.554610 10.907202 11.467410 10.768896 9.397700 34 H 9.037710 10.320423 10.698343 9.861103 8.512329 35 H 11.270622 12.297857 12.211715 11.069595 9.922723 36 H 6.274860 7.346706 7.334845 6.233895 4.933029 37 H 2.893757 4.230597 5.283439 5.316153 4.323854 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338669 9.488091 9.596274 8.567978 7.280291 43 H 7.717209 8.966744 9.322594 8.502578 7.175786 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888257 4.169710 0.000000 34 H 12.087712 5.279952 3.880098 0.000000 35 H 13.420575 6.260894 7.392823 4.274395 0.000000 36 H 8.653968 6.855797 5.464894 4.526468 5.862967 37 H 6.618838 10.758325 7.262216 7.075682 10.179819 38 H 4.588075 12.561599 9.286315 8.955199 11.550085 39 H 2.678282 14.695442 11.625185 11.135771 13.265580 40 H 2.681387 13.367455 11.395333 10.372397 11.185847 41 H 4.605842 10.951786 8.968519 7.956045 9.060828 42 H 10.920448 4.594641 3.848515 4.533209 6.157558 43 H 10.698623 5.142810 2.789338 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633232 2.222178 0.000000 39 H 8.349042 4.673286 2.454423 0.000000 40 H 6.552870 6.340790 4.963502 4.307965 0.000000 41 H 4.120340 4.806897 4.304907 4.963067 2.480752 42 H 2.699987 7.107931 8.515283 10.422611 8.900258 43 H 3.316404 6.056008 7.685240 9.791504 9.029240 41 42 43 41 H 0.000000 42 H 6.537758 0.000000 43 H 6.659549 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101341 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877209751 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000029 0.000017 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2926 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2748 1737. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 -0.000000032 -0.000000139 2 9 -0.000000572 0.000000243 0.000000236 3 9 -0.000000323 0.000000118 0.000000047 4 8 -0.000000127 0.000000144 -0.000000147 5 1 -0.000000177 0.000000097 -0.000000067 6 7 -0.000000491 0.000000385 -0.000000413 7 7 -0.000000476 0.000000343 -0.000000248 8 7 -0.000000323 0.000000264 -0.000000322 9 7 0.000000182 -0.000000109 0.000000030 10 7 0.000000895 -0.000000581 0.000000312 11 6 -0.000000563 0.000000376 -0.000000308 12 6 -0.000000390 0.000000304 -0.000000360 13 6 -0.000000213 0.000000189 -0.000000227 14 6 -0.000000188 0.000000087 -0.000000078 15 6 -0.000000310 0.000000172 0.000000035 16 6 -0.000000368 0.000000178 0.000000106 17 6 -0.000000489 0.000000227 0.000000224 18 6 -0.000000535 0.000000220 0.000000289 19 6 -0.000000460 0.000000199 0.000000251 20 6 -0.000000284 0.000000176 0.000000154 21 6 -0.000000051 0.000000048 -0.000000025 22 6 0.000000080 -0.000000056 -0.000000022 23 6 0.000000310 -0.000000149 -0.000000089 24 6 0.000000321 -0.000000172 0.000000023 25 6 0.000000437 -0.000000252 0.000000066 26 6 0.000000566 -0.000000321 0.000000046 27 6 0.000000683 -0.000000404 0.000000100 28 6 0.000000677 -0.000000431 0.000000189 29 6 0.000000547 -0.000000369 0.000000242 30 6 0.000000429 -0.000000290 0.000000173 31 6 0.000000790 -0.000000504 0.000000283 32 1 -0.000000666 0.000000454 -0.000000325 33 1 -0.000000286 0.000000259 -0.000000421 34 1 -0.000000356 0.000000181 0.000000026 35 1 -0.000000615 0.000000248 0.000000387 36 1 -0.000000067 0.000000023 0.000000046 37 1 0.000000392 -0.000000199 -0.000000110 38 1 0.000000579 -0.000000327 -0.000000031 39 1 0.000000787 -0.000000464 0.000000086 40 1 0.000000532 -0.000000371 0.000000311 41 1 0.000000325 -0.000000227 0.000000197 42 1 -0.000000232 0.000000178 -0.000000197 43 1 -0.000000117 0.000000145 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000895 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000009 Search for a local minimum. Step number 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= 1.23D-11 DEPred=-2.14D-12 R=-5.73D+00 Trust test=-5.73D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00371 0.00412 0.00444 0.00871 Eigenvalues --- 0.01218 0.01471 0.01492 0.01623 0.01740 Eigenvalues --- 0.01763 0.01842 0.01960 0.02010 0.02018 Eigenvalues --- 0.02023 0.02061 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02173 0.02253 Eigenvalues --- 0.02308 0.02332 0.02415 0.02445 0.02460 Eigenvalues --- 0.02620 0.03849 0.04518 0.04622 0.04961 Eigenvalues --- 0.05517 0.06317 0.06393 0.07106 0.07706 Eigenvalues --- 0.07855 0.08019 0.09536 0.12706 0.13125 Eigenvalues --- 0.15308 0.15520 0.15791 0.15874 0.15995 Eigenvalues --- 0.16001 0.16007 0.16009 0.16028 0.16188 Eigenvalues --- 0.16299 0.17285 0.19143 0.19883 0.22043 Eigenvalues --- 0.22697 0.22827 0.23083 0.23217 0.23758 Eigenvalues --- 0.23957 0.24313 0.24481 0.24598 0.24916 Eigenvalues --- 0.25051 0.25176 0.25519 0.25782 0.26067 Eigenvalues --- 0.26470 0.28291 0.31277 0.33006 0.33711 Eigenvalues --- 0.34449 0.34759 0.35064 0.35186 0.35322 Eigenvalues --- 0.35381 0.35405 0.35481 0.35577 0.35700 Eigenvalues --- 0.35962 0.35998 0.36553 0.36823 0.39194 Eigenvalues --- 0.39379 0.39931 0.40443 0.41911 0.41964 Eigenvalues --- 0.42229 0.43126 0.44178 0.44387 0.45015 Eigenvalues --- 0.45121 0.45922 0.46119 0.46177 0.48453 Eigenvalues --- 0.49166 0.49891 0.50694 0.50980 0.51145 Eigenvalues --- 0.52346 0.53285 0.54300 0.54796 0.56533 Eigenvalues --- 0.58796 0.64808 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.54683955D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.90789807D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 -0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 -0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 -0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09035 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 -0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 -0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06636 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 -0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13145 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 -0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91756 D48 1.23014 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05728 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 -0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00000 -0.00000 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08535 -0.00000 0.00000 -0.00003 -0.00003 -3.08539 D80 0.05605 -0.00000 0.00000 -0.00003 -0.00003 0.05602 D81 0.06656 -0.00000 0.00000 -0.00003 -0.00003 0.06653 D82 -3.07522 -0.00000 0.00000 -0.00003 -0.00003 -3.07525 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00745 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.972953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176963 5.324438 7.730522 2 9 0 -0.345256 7.440226 1.384825 3 9 0 2.915192 10.183506 4.809106 4 8 0 2.686224 5.923073 5.016027 5 1 0 1.735589 5.738094 4.988326 6 7 0 5.237215 6.058956 1.638483 7 7 0 4.965532 8.136541 2.516587 8 7 0 4.761335 7.181344 3.468194 9 7 0 1.864881 7.709846 8.758800 10 7 0 -0.067462 9.173216 15.990907 11 6 0 5.246099 7.410419 1.445886 12 6 0 4.925256 5.954690 2.919456 13 6 0 4.394423 7.546044 4.821059 14 6 0 2.881244 7.326785 5.120913 15 6 0 1.987798 8.114011 4.088870 16 6 0 1.181342 7.416919 3.179041 17 6 0 0.431722 8.130395 2.250218 18 6 0 0.407717 9.530754 2.237853 19 6 0 1.238066 10.190899 3.119456 20 6 0 2.023799 9.509805 4.007009 21 6 0 2.526960 7.837113 6.468037 22 6 0 2.183650 7.112161 7.598610 23 6 0 1.746379 5.482862 9.371889 24 6 0 1.628281 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096639 26 6 0 1.077120 6.425035 12.171935 27 6 0 0.734145 6.899687 13.431077 28 6 0 0.574090 8.280099 13.638614 29 6 0 0.763125 9.173595 12.570400 30 6 0 1.105612 8.688938 11.315403 31 6 0 0.220104 8.773636 14.936598 32 1 0 5.471126 7.870692 0.493735 33 1 0 4.806405 5.042291 3.484517 34 1 0 1.164857 6.335404 3.135106 35 1 0 -0.299309 10.040413 1.586047 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593154 4.604661 9.982466 38 1 0 1.200782 5.356285 12.036527 39 1 0 0.590901 6.210120 14.255356 40 1 0 0.640137 10.238934 12.730626 41 1 0 1.252275 9.372729 10.488060 42 1 0 4.647676 8.595019 4.955573 43 1 0 4.965738 6.936653 5.525698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148848 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495819 4.602746 0.968861 0.000000 6 N 6.856938 5.756409 5.697066 4.234835 4.856520 7 N 6.547454 5.474506 3.694537 4.042510 4.721713 8 N 5.319260 5.521298 3.770845 2.878389 3.680885 9 N 2.616280 7.702786 4.777261 4.227944 4.256876 10 N 9.385334 14.711155 11.616780 11.772604 11.666527 11 C 7.298462 5.591768 4.943115 4.638002 5.260154 12 C 5.576440 5.686846 5.049161 3.067552 3.808033 13 C 4.279911 5.855209 3.023983 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552962 16 C 5.107418 2.355898 3.649295 2.805489 2.529655 17 C 6.399453 1.352381 4.114705 4.195802 3.862695 18 C 7.140920 2.380112 3.650323 5.091681 4.869560 19 C 6.769483 3.616913 2.380698 4.889631 4.854655 20 C 5.604044 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983690 23 C 1.704285 8.485247 6.654410 4.477793 4.391001 24 C 2.575613 8.616087 6.109847 4.933609 4.885112 25 C 4.012640 9.845481 7.107091 6.396307 6.324685 26 C 4.706073 10.927741 8.468522 7.351748 7.246359 27 C 6.087648 12.106588 9.480444 8.693529 8.580923 28 C 6.797844 12.316896 9.330805 9.185079 9.090564 29 C 6.343451 11.373221 8.117203 8.445872 8.380704 30 C 5.031802 10.113391 6.916662 7.059071 7.009726 31 C 8.225193 13.628946 10.574371 10.612502 10.510915 32 H 8.349012 5.899970 5.523073 5.656856 6.221218 33 H 5.002213 6.057922 5.635896 2.759795 3.489340 34 H 4.812927 2.562139 4.546849 2.454066 2.029024 35 H 8.131846 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131307 2.227267 3.386206 3.646608 37 H 2.435192 9.258363 7.722366 5.253429 5.123123 38 H 4.415385 10.963202 8.858718 7.198278 7.078767 39 H 6.772997 12.963029 10.508176 9.478290 9.349384 40 H 7.177405 11.727360 8.241931 9.073487 9.022239 41 H 4.984749 9.442222 5.972702 6.625668 6.609935 42 H 4.949895 6.246052 2.355047 3.315154 4.079625 43 H 3.903556 6.753301 3.906443 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982931 6.054690 0.000000 10 N 15.615066 14.420923 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822346 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559206 3.367414 2.991256 4.688998 12.124541 16 C 4.546151 3.908554 3.599369 5.629098 12.991844 17 C 5.268572 4.541632 4.596707 6.677758 13.789243 18 C 5.978017 4.774432 5.097790 6.925444 13.765905 19 C 5.937965 4.298585 4.646770 6.192795 12.977455 20 C 5.276772 3.572255 3.634028 5.083761 12.169654 21 C 5.816521 4.652982 3.797568 2.387915 9.959983 22 C 6.779131 5.883467 4.869249 1.343458 8.930067 23 C 8.504316 8.024969 6.843130 2.312873 7.792312 24 C 8.910698 8.072550 7.028161 1.347992 6.880270 25 C 10.333888 9.380048 8.391957 2.446205 5.404212 26 C 11.331109 10.548685 9.481591 3.731059 4.842222 27 C 12.651077 11.771174 10.749727 4.874946 3.516282 28 C 13.064507 11.958463 11.053403 5.079756 2.596638 29 C 12.215779 10.945997 10.139275 4.229033 3.519907 30 C 10.845724 9.624099 8.787254 2.841009 4.844685 31 C 14.469995 13.310960 12.437141 6.480905 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508630 33 H 2.151057 3.246012 2.139590 6.602005 14.043821 34 H 4.347460 4.251093 3.709612 5.831385 13.222837 35 H 6.819666 5.675312 6.109572 7.846250 14.432802 36 H 6.330602 4.816316 4.216475 2.561322 9.749123 37 H 9.220423 8.921124 7.688459 3.348636 7.728564 38 H 11.176129 10.608130 9.456464 4.089471 5.640437 39 H 13.446062 12.674667 11.605975 5.838179 3.496500 40 H 12.713811 11.289628 10.588946 4.865356 3.502268 41 H 10.255528 8.880361 8.148263 2.476046 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014384 43 H 3.994307 3.239519 2.082060 4.545997 11.826070 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254048 3.828689 2.578863 1.575780 0.000000 16 C 4.418836 4.027703 3.610650 2.582374 1.401463 17 C 4.933917 5.037204 4.759590 3.858346 2.408793 18 C 5.341627 5.801809 5.148384 4.391793 2.816040 19 C 5.157154 5.619683 4.455705 3.861219 2.411498 20 C 4.620605 4.715938 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545325 3.576390 2.582961 3.655180 23 C 8.876094 7.208452 5.654990 4.770616 5.906905 24 C 9.076192 7.634028 5.697127 4.821063 5.816154 25 C 10.439635 9.060371 7.015977 6.190125 7.090580 26 C 11.549870 10.031837 8.142269 7.333821 8.307703 27 C 12.816527 11.355730 9.378050 8.593676 9.503844 28 C 13.086123 11.800022 9.637585 8.875979 9.655246 29 C 12.122732 10.992061 8.711344 7.961909 8.634749 30 C 10.778942 9.620692 7.368784 6.586352 7.302847 31 C 14.460923 13.209717 11.011632 10.272425 11.010589 32 H 1.081240 3.138974 4.471065 5.330487 5.011763 33 H 3.155530 1.079764 2.867901 3.406311 4.212511 34 H 4.545949 3.785770 3.839035 2.805753 2.179528 35 H 6.139060 6.765145 6.222403 5.474939 3.899487 36 H 6.015258 5.294005 2.916864 2.195718 2.687376 37 H 9.699972 7.925376 6.568025 5.718726 6.870644 38 H 11.521533 9.866650 8.188856 7.384616 8.449243 39 H 13.681889 12.138966 10.259504 9.483178 10.437124 40 H 12.512423 11.531524 9.160108 8.450498 9.000636 41 H 10.077807 9.080613 6.732367 5.970401 6.563154 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785388 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542036 5.719384 6.143391 5.516845 4.321325 23 C 6.512389 7.710769 8.310952 7.843272 6.713805 24 C 6.611913 7.705106 8.076164 7.444839 6.350592 25 C 7.918780 8.923523 9.173243 8.481604 7.461714 26 C 9.048030 10.087877 10.429745 9.805866 8.779409 27 C 10.274812 11.252454 11.502927 10.835845 9.863517 28 C 10.512683 11.390270 11.470360 10.711895 9.817416 29 C 9.563391 10.378066 10.344825 9.517395 8.662217 30 C 8.235542 9.107342 9.143173 8.333485 7.411445 31 C 11.874545 12.704440 12.722679 11.945281 11.101855 32 H 5.081242 5.343058 5.606770 5.495141 5.187856 33 H 4.344336 5.495247 6.406944 6.274909 5.289100 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886688 3.923042 2.705329 37 H 7.373260 8.577143 9.254765 8.856243 7.742866 38 H 9.094045 10.200931 10.680316 10.143423 9.077568 39 H 11.157497 12.158789 12.469184 11.843719 10.861387 40 H 9.974440 10.692443 10.519212 9.629871 8.862711 41 H 7.566504 8.371305 8.294827 7.413901 6.528251 42 H 4.069332 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013641 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234858 4.283653 2.807575 29 C 6.491235 5.566515 4.981844 3.770189 2.428846 30 C 5.122772 4.178868 3.803519 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660445 7.865248 9.919531 10.075922 11.420021 33 H 4.680629 5.299903 6.649738 7.247984 8.695853 34 H 3.901139 4.643723 6.321587 6.648668 8.021567 35 H 6.056084 7.133769 9.250700 8.982383 10.017951 36 H 1.083879 2.089339 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238697 4.872806 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664786 3.412141 40 H 6.967702 6.204573 5.926644 4.637591 3.412105 41 H 4.488153 3.785042 4.076891 2.677504 2.150975 42 H 2.712822 3.905885 6.132446 5.934988 7.127305 43 H 2.765224 3.473871 5.222161 5.384252 6.697790 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431514 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560954 13.811468 14.033404 13.027227 11.697681 33 H 9.554621 10.907212 11.467414 10.768893 9.397696 34 H 9.037700 10.320414 10.698342 9.861110 8.512338 35 H 11.270605 12.297842 12.211711 11.069604 9.922734 36 H 6.274861 7.346707 7.334843 6.233892 4.933025 37 H 2.893757 4.230598 5.283441 5.316155 4.323857 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338680 9.488100 9.596274 8.567967 7.280280 43 H 7.717226 8.966759 9.322598 8.502569 7.175776 31 32 33 34 35 31 C 0.000000 32 H 15.394312 0.000000 33 H 12.888260 4.169710 0.000000 34 H 12.087711 5.279953 3.880091 0.000000 35 H 13.420571 6.260891 7.392815 4.274395 0.000000 36 H 8.653967 6.855796 5.464893 4.526470 5.862968 37 H 6.618840 10.758328 7.262220 7.075680 10.179816 38 H 4.588075 12.561613 9.286334 8.955181 11.550059 39 H 2.678282 14.695452 11.625200 11.135757 13.265557 40 H 2.681387 13.367443 11.395325 10.372410 11.185867 41 H 4.605842 10.951774 8.968508 7.956061 9.060852 42 H 10.920447 4.594640 3.848516 4.533210 6.157558 43 H 10.698626 5.142810 2.789339 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633236 2.222175 0.000000 39 H 8.349044 4.673286 2.454423 0.000000 40 H 6.552864 6.340793 4.963502 4.307965 0.000000 41 H 4.120334 4.806900 4.304907 4.963067 2.480752 42 H 2.699986 7.107932 8.515303 10.422626 8.900240 43 H 3.316404 6.056012 7.685269 9.791526 9.029224 41 42 43 41 H 0.000000 42 H 6.537736 0.000000 43 H 6.659528 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878753654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000029 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2926 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 946 576. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000139 -0.000000077 -0.000000111 2 9 -0.000000550 0.000000264 0.000000265 3 9 -0.000000245 0.000000144 0.000000093 4 8 -0.000000213 0.000000074 -0.000000157 5 1 -0.000000079 0.000000112 -0.000000052 6 7 -0.000000512 0.000000358 -0.000000353 7 7 -0.000000448 0.000000318 -0.000000289 8 7 -0.000000368 0.000000248 -0.000000235 9 7 0.000000191 -0.000000154 0.000000050 10 7 0.000000889 -0.000000569 0.000000343 11 6 -0.000000556 0.000000436 -0.000000359 12 6 -0.000000337 0.000000274 -0.000000438 13 6 -0.000000220 0.000000156 -0.000000226 14 6 -0.000000155 0.000000175 -0.000000088 15 6 -0.000000273 0.000000180 0.000000096 16 6 -0.000000401 0.000000210 0.000000058 17 6 -0.000000525 0.000000148 0.000000157 18 6 -0.000000535 0.000000226 0.000000279 19 6 -0.000000389 0.000000228 0.000000305 20 6 -0.000000440 0.000000147 0.000000072 21 6 -0.000000064 0.000000011 -0.000000017 22 6 0.000000084 0.000000015 -0.000000041 23 6 0.000000305 -0.000000132 -0.000000067 24 6 0.000000301 -0.000000174 -0.000000007 25 6 0.000000434 -0.000000280 0.000000094 26 6 0.000000585 -0.000000336 0.000000013 27 6 0.000000693 -0.000000429 0.000000132 28 6 0.000000675 -0.000000423 0.000000212 29 6 0.000000534 -0.000000336 0.000000212 30 6 0.000000420 -0.000000290 0.000000170 31 6 0.000000792 -0.000000523 0.000000248 32 1 -0.000000667 0.000000456 -0.000000325 33 1 -0.000000287 0.000000290 -0.000000410 34 1 -0.000000357 0.000000198 0.000000044 35 1 -0.000000626 0.000000240 0.000000390 36 1 -0.000000062 0.000000028 0.000000019 37 1 0.000000396 -0.000000177 -0.000000123 38 1 0.000000591 -0.000000301 -0.000000020 39 1 0.000000796 -0.000000453 0.000000079 40 1 0.000000526 -0.000000384 0.000000309 41 1 0.000000315 -0.000000233 0.000000198 42 1 -0.000000217 0.000000171 -0.000000202 43 1 -0.000000141 0.000000165 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000889 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000017 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 93 DE= -3.18D-11 DEPred=-1.97D-12 R= 1.61D+01 Trust test= 1.61D+01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00360 0.00419 0.00446 0.00864 Eigenvalues --- 0.01218 0.01470 0.01492 0.01623 0.01740 Eigenvalues --- 0.01762 0.01840 0.01960 0.02005 0.02018 Eigenvalues --- 0.02019 0.02059 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02142 0.02161 0.02173 0.02252 Eigenvalues --- 0.02314 0.02333 0.02415 0.02445 0.02458 Eigenvalues --- 0.02625 0.03852 0.04516 0.04622 0.04960 Eigenvalues --- 0.05516 0.06300 0.06371 0.07095 0.07699 Eigenvalues --- 0.07850 0.08018 0.09526 0.12706 0.13144 Eigenvalues --- 0.15302 0.15510 0.15777 0.15872 0.15995 Eigenvalues --- 0.16000 0.16007 0.16009 0.16027 0.16190 Eigenvalues --- 0.16297 0.17304 0.19138 0.19845 0.22040 Eigenvalues --- 0.22656 0.22819 0.23067 0.23228 0.23755 Eigenvalues --- 0.23959 0.24312 0.24467 0.24599 0.24918 Eigenvalues --- 0.25052 0.25171 0.25524 0.25782 0.26087 Eigenvalues --- 0.26447 0.28302 0.31247 0.32972 0.33716 Eigenvalues --- 0.34449 0.34755 0.35066 0.35183 0.35319 Eigenvalues --- 0.35381 0.35405 0.35480 0.35577 0.35692 Eigenvalues --- 0.35964 0.35999 0.36511 0.36809 0.39156 Eigenvalues --- 0.39378 0.39932 0.40460 0.41907 0.41967 Eigenvalues --- 0.42229 0.43162 0.44179 0.44381 0.45005 Eigenvalues --- 0.45116 0.45929 0.46122 0.46177 0.48424 Eigenvalues --- 0.49172 0.49893 0.50699 0.50996 0.51120 Eigenvalues --- 0.52342 0.53250 0.54319 0.54796 0.56603 Eigenvalues --- 0.58780 0.64774 1.25603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.95469880D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.37239985D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09035 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06636 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91756 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23014 D49 2.25802 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05728 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08539 0.00000 0.00000 0.00004 0.00004 -3.08534 D80 0.05602 0.00000 0.00000 0.00004 0.00004 0.05606 D81 0.06653 0.00000 0.00000 0.00005 0.00005 0.06657 D82 -3.07525 0.00000 0.00000 0.00005 0.00005 -3.07521 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.893648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176951 5.324438 7.730519 2 9 0 -0.345254 7.440250 1.384818 3 9 0 2.915205 10.183506 4.809108 4 8 0 2.686212 5.923074 5.016024 5 1 0 1.735576 5.738101 4.988323 6 7 0 5.237213 6.058940 1.638488 7 7 0 4.965536 8.136528 2.516589 8 7 0 4.761334 7.181333 3.468197 9 7 0 1.864878 7.709847 8.758799 10 7 0 -0.067460 9.173211 15.990910 11 6 0 5.246103 7.410403 1.445890 12 6 0 4.925251 5.954677 2.919461 13 6 0 4.394421 7.546035 4.821061 14 6 0 2.881239 7.326785 5.120911 15 6 0 1.987800 8.114018 4.088868 16 6 0 1.181341 7.416931 3.179037 17 6 0 0.431727 8.130413 2.250213 18 6 0 0.407731 9.530773 2.237850 19 6 0 1.238082 10.190911 3.119455 20 6 0 2.023809 9.509811 4.007009 21 6 0 2.526957 7.837113 6.468036 22 6 0 2.183644 7.112162 7.598609 23 6 0 1.746370 5.482863 9.371887 24 6 0 1.628278 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077170 6.425038 12.171946 27 6 0 0.734196 6.899689 13.431089 28 6 0 0.574091 8.280096 13.638615 29 6 0 0.763077 9.173590 12.570390 30 6 0 1.105563 8.688934 11.315392 31 6 0 0.220106 8.773632 14.936600 32 1 0 5.471134 7.870674 0.493739 33 1 0 4.806395 5.042279 3.484522 34 1 0 1.164849 6.335417 3.135101 35 1 0 -0.299290 10.040436 1.586043 36 1 0 2.527816 8.913273 6.597167 37 1 0 1.593139 4.604663 9.982462 38 1 0 1.200875 5.356292 12.036547 39 1 0 0.590992 6.210124 14.255377 40 1 0 0.640050 10.238925 12.730608 41 1 0 1.252188 9.372723 10.488041 42 1 0 4.647679 8.595008 4.955575 43 1 0 4.965730 6.936641 5.525701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148853 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825986 4.967622 4.271596 0.000000 5 H 2.808126 4.495821 4.602746 0.968861 0.000000 6 N 6.856934 5.756415 5.697069 4.234834 4.856521 7 N 6.547451 5.474505 3.694539 4.042508 4.721712 8 N 5.319256 5.521299 3.770846 2.878388 3.680885 9 N 2.616281 7.702789 4.777262 4.227944 4.256876 10 N 9.385333 14.711160 11.616784 11.772604 11.666526 11 C 7.298459 5.591770 4.943119 4.638000 5.260154 12 C 5.576436 5.686852 5.049163 3.067552 3.808034 13 C 4.279908 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591204 3.634418 2.379413 2.479442 2.552963 16 C 5.107422 2.355898 3.649295 2.805489 2.529657 17 C 6.399458 1.352381 4.114705 4.195803 3.862697 18 C 7.140925 2.380112 3.650323 5.091681 4.869562 19 C 6.769486 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907923 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716707 4.213033 2.887256 2.983689 23 C 1.704285 8.485253 6.654410 4.477793 4.391002 24 C 2.575613 8.616093 6.109847 4.933609 4.885112 25 C 4.012640 9.845487 7.107092 6.396307 6.324685 26 C 4.706072 10.927766 8.468521 7.351749 7.246366 27 C 6.087647 12.106612 9.480443 8.693529 8.580929 28 C 6.797843 12.316902 9.330808 9.185079 9.090563 29 C 6.343450 11.373209 8.117209 8.445872 8.380697 30 C 5.031801 10.113377 6.916667 7.059071 7.009718 31 C 8.225192 13.628952 10.574374 10.612502 10.510914 32 H 8.349009 5.899971 5.523077 5.656854 6.221218 33 H 5.002207 6.057930 5.635898 2.759796 3.489343 34 H 4.812930 2.562139 4.546849 2.454067 2.029026 35 H 8.131850 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646607 37 H 2.435192 9.258370 7.722366 5.253430 5.123124 38 H 4.415384 10.963244 8.858713 7.198278 7.078781 39 H 6.772996 12.963065 10.508174 9.478290 9.349394 40 H 7.177405 11.727334 8.241939 9.073487 9.022227 41 H 4.984749 9.442189 5.972710 6.625667 6.609920 42 H 4.949893 6.246051 2.355046 3.315154 4.079625 43 H 3.903550 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982930 6.054688 0.000000 10 N 15.615064 14.420925 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822344 14.357886 13 C 3.612551 2.446517 1.448404 4.683076 12.137611 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559210 3.367414 2.991258 4.689000 12.124544 16 C 4.546156 3.908553 3.599371 5.629100 12.991848 17 C 5.268577 4.541632 4.596709 6.677761 13.789248 18 C 5.978023 4.774432 5.097792 6.925447 13.765911 19 C 5.937971 4.298587 4.646772 6.192798 12.977461 20 C 5.276777 3.572256 3.634030 5.083762 12.169658 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779130 5.883466 4.869248 1.343458 8.930067 23 C 8.504311 8.024966 6.843125 2.312873 7.792311 24 C 8.910695 8.072548 7.028157 1.347992 6.880270 25 C 10.333884 9.380047 8.391954 2.446206 5.404211 26 C 11.331096 10.548673 9.481577 3.731058 4.842222 27 C 12.651065 11.771164 10.749715 4.874945 3.516282 28 C 13.064505 11.958464 11.053402 5.079756 2.596638 29 C 12.215785 10.946007 10.139283 4.229035 3.519907 30 C 10.845731 9.624109 8.787263 2.841011 4.844685 31 C 14.469993 13.310961 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602002 14.043817 34 H 4.347464 4.251092 3.709613 5.831387 13.222839 35 H 6.819673 5.675313 6.109574 7.846253 14.432810 36 H 6.330603 4.816318 4.216476 2.561323 9.749125 37 H 9.220418 8.921121 7.688455 3.348636 7.728561 38 H 11.176107 10.608109 9.456440 4.089469 5.640437 39 H 13.446044 12.674652 11.605957 5.838178 3.496500 40 H 12.713824 11.289645 10.588962 4.865358 3.502268 41 H 10.255543 8.880381 8.148282 2.476050 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014386 43 H 3.994307 3.239519 2.082060 4.545993 11.826066 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302583 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418838 4.027708 3.610650 2.582374 1.401463 17 C 4.933920 5.037210 4.759590 3.858346 2.408793 18 C 5.341630 5.801814 5.148384 4.391793 2.816040 19 C 5.157158 5.619688 4.455705 3.861218 2.411498 20 C 4.620608 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678437 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576388 2.582961 3.655181 23 C 8.876090 7.208446 5.654986 4.770616 5.906907 24 C 9.076189 7.634023 5.697123 4.821063 5.816156 25 C 10.439634 9.060367 7.015974 6.190125 7.090583 26 C 11.549858 10.031822 8.142254 7.333820 8.307711 27 C 12.816517 11.355717 9.378037 8.593675 9.503852 28 C 13.086122 11.800018 9.637584 8.875979 9.655248 29 C 12.122741 10.992067 8.711354 7.961911 8.634747 30 C 10.778951 9.620699 7.368795 6.586355 7.302844 31 C 14.460923 13.209714 11.011631 10.272426 11.010591 32 H 1.081240 3.138974 4.471065 5.330487 5.011765 33 H 3.155530 1.079764 2.867901 3.406312 4.212516 34 H 4.545950 3.785775 3.839035 2.805753 2.179528 35 H 6.139063 6.765151 6.222403 5.474939 3.899488 36 H 6.015260 5.294006 2.916865 2.195718 2.687375 37 H 9.699968 7.925371 6.568022 5.718726 6.870647 38 H 11.521512 9.866626 8.188830 7.384611 8.449255 39 H 13.681874 12.138948 10.259485 9.483176 10.437135 40 H 12.512439 11.531537 9.160125 8.450502 9.000630 41 H 10.077824 9.080629 6.732389 5.970406 6.563145 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542038 5.719387 6.143393 5.516847 4.321326 23 C 6.512394 7.710775 8.310957 7.843276 6.713807 24 C 6.611917 7.705111 8.076169 7.444843 6.350594 25 C 7.918785 8.923528 9.173249 8.481609 7.461717 26 C 9.048045 10.087898 10.429766 9.805880 8.779417 27 C 10.274826 11.252473 11.502946 10.835858 9.863525 28 C 10.512687 11.390275 11.470367 10.711901 9.817419 29 C 9.563383 10.378056 10.344816 9.517391 8.662216 30 C 8.235534 9.107331 9.143163 8.333479 7.411443 31 C 11.874549 12.704445 12.722685 11.945286 11.101859 32 H 5.081243 5.343060 5.606773 5.495145 5.187859 33 H 4.344343 5.495254 6.406950 6.274914 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889014 4.886687 3.923041 2.705328 37 H 7.373265 8.577148 9.254770 8.856247 7.742868 38 H 9.094070 10.200964 10.680348 10.143444 9.077578 39 H 11.157518 12.158817 12.469212 11.843739 10.861397 40 H 9.974425 10.692423 10.519193 9.629860 8.862708 41 H 7.566484 8.371278 8.294802 7.413884 6.528244 42 H 4.069331 5.030814 5.122387 4.188507 2.936211 43 H 4.478740 5.719362 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491237 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919528 10.075920 11.420020 33 H 4.680629 5.299901 6.649732 7.247978 8.695848 34 H 3.901139 4.643724 6.321591 6.648671 8.021570 35 H 6.056084 7.133771 9.250706 8.982389 10.017958 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238692 4.872803 2.722865 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967706 6.204575 5.926642 4.637591 3.412105 41 H 4.488159 3.785044 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132443 5.934986 7.127303 43 H 2.765223 3.473868 5.222154 5.384246 6.697784 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560944 13.811460 14.033404 13.027237 11.697690 33 H 9.554605 10.907198 11.467408 10.768897 9.397701 34 H 9.037715 10.320427 10.698344 9.861101 8.512328 35 H 11.270630 12.297865 12.211719 11.069594 9.922722 36 H 6.274859 7.346706 7.334845 6.233897 4.933030 37 H 2.893757 4.230597 5.283439 5.316152 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338664 9.488087 9.596274 8.567981 7.280294 43 H 7.717202 8.966738 9.322593 8.502580 7.175789 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888255 4.169710 0.000000 34 H 12.087713 5.279953 3.880098 0.000000 35 H 13.420579 6.260894 7.392822 4.274395 0.000000 36 H 8.653969 6.855798 5.464894 4.526468 5.862967 37 H 6.618837 10.758324 7.262214 7.075684 10.179822 38 H 4.588075 12.561594 9.286307 8.955206 11.550097 39 H 2.678282 14.695438 11.625179 11.135778 13.265591 40 H 2.681387 13.367459 11.395335 10.372394 11.185843 41 H 4.605842 10.951791 8.968523 7.956040 9.060821 42 H 10.920447 4.594641 3.848516 4.533209 6.157557 43 H 10.698621 5.142810 2.789338 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633230 2.222179 0.000000 39 H 8.349041 4.673286 2.454423 0.000000 40 H 6.552872 6.340789 4.963502 4.307965 0.000000 41 H 4.120343 4.806896 4.304907 4.963067 2.480752 42 H 2.699988 7.107930 8.515275 10.422605 8.900264 43 H 3.316404 6.056006 7.685229 9.791496 9.029245 41 42 43 41 H 0.000000 42 H 6.537765 0.000000 43 H 6.659557 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876940571 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000040 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3427 2718. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1723 221. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000148 -0.000000031 -0.000000144 2 9 -0.000000573 0.000000243 0.000000235 3 9 -0.000000329 0.000000110 0.000000043 4 8 -0.000000144 0.000000142 -0.000000143 5 1 -0.000000159 0.000000099 -0.000000067 6 7 -0.000000492 0.000000380 -0.000000408 7 7 -0.000000475 0.000000341 -0.000000256 8 7 -0.000000325 0.000000258 -0.000000311 9 7 0.000000185 -0.000000101 0.000000013 10 7 0.000000893 -0.000000576 0.000000325 11 6 -0.000000563 0.000000383 -0.000000310 12 6 -0.000000385 0.000000309 -0.000000370 13 6 -0.000000224 0.000000184 -0.000000226 14 6 -0.000000182 0.000000104 -0.000000076 15 6 -0.000000317 0.000000182 0.000000032 16 6 -0.000000355 0.000000188 0.000000122 17 6 -0.000000492 0.000000219 0.000000215 18 6 -0.000000533 0.000000229 0.000000294 19 6 -0.000000457 0.000000195 0.000000252 20 6 -0.000000282 0.000000164 0.000000157 21 6 -0.000000052 0.000000051 -0.000000033 22 6 0.000000080 -0.000000054 -0.000000030 23 6 0.000000309 -0.000000160 -0.000000092 24 6 0.000000319 -0.000000171 0.000000039 25 6 0.000000437 -0.000000249 0.000000068 26 6 0.000000565 -0.000000328 0.000000054 27 6 0.000000678 -0.000000377 0.000000115 28 6 0.000000673 -0.000000423 0.000000208 29 6 0.000000541 -0.000000381 0.000000266 30 6 0.000000428 -0.000000283 0.000000176 31 6 0.000000803 -0.000000526 0.000000228 32 1 -0.000000666 0.000000453 -0.000000323 33 1 -0.000000286 0.000000260 -0.000000419 34 1 -0.000000359 0.000000184 0.000000026 35 1 -0.000000615 0.000000244 0.000000388 36 1 -0.000000066 0.000000017 0.000000045 37 1 0.000000393 -0.000000206 -0.000000106 38 1 0.000000578 -0.000000328 -0.000000033 39 1 0.000000790 -0.000000462 0.000000078 40 1 0.000000533 -0.000000378 0.000000306 41 1 0.000000325 -0.000000228 0.000000192 42 1 -0.000000228 0.000000174 -0.000000197 43 1 -0.000000119 0.000000147 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000893 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000010 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 94 DE= 3.82D-11 DEPred=-3.89D-12 R=-9.81D+00 Trust test=-9.81D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00366 0.00412 0.00445 0.00870 Eigenvalues --- 0.01217 0.01471 0.01493 0.01622 0.01740 Eigenvalues --- 0.01763 0.01841 0.01960 0.02010 0.02018 Eigenvalues --- 0.02023 0.02059 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02173 0.02253 Eigenvalues --- 0.02310 0.02332 0.02415 0.02445 0.02459 Eigenvalues --- 0.02624 0.03849 0.04520 0.04622 0.04962 Eigenvalues --- 0.05516 0.06322 0.06377 0.07103 0.07701 Eigenvalues --- 0.07843 0.08018 0.09536 0.12705 0.13111 Eigenvalues --- 0.15297 0.15510 0.15794 0.15873 0.15995 Eigenvalues --- 0.16001 0.16007 0.16009 0.16028 0.16189 Eigenvalues --- 0.16297 0.17283 0.19131 0.19845 0.22042 Eigenvalues --- 0.22702 0.22833 0.23086 0.23222 0.23760 Eigenvalues --- 0.23954 0.24314 0.24476 0.24597 0.24915 Eigenvalues --- 0.25052 0.25180 0.25520 0.25782 0.26068 Eigenvalues --- 0.26474 0.28296 0.31280 0.33013 0.33697 Eigenvalues --- 0.34451 0.34758 0.35067 0.35189 0.35322 Eigenvalues --- 0.35383 0.35405 0.35481 0.35576 0.35701 Eigenvalues --- 0.35957 0.36000 0.36553 0.36809 0.39202 Eigenvalues --- 0.39390 0.39927 0.40463 0.41920 0.41968 Eigenvalues --- 0.42250 0.43152 0.44189 0.44360 0.45007 Eigenvalues --- 0.45114 0.45921 0.46116 0.46179 0.48406 Eigenvalues --- 0.49189 0.49886 0.50708 0.51016 0.51139 Eigenvalues --- 0.52347 0.53248 0.54311 0.54793 0.56647 Eigenvalues --- 0.58803 0.64808 1.25610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.37972587D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.35566915D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68544 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 -0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 -0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 -0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06636 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 -0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13144 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91755 D48 1.23014 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25803 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05728 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00000 -0.00000 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08534 -0.00000 0.00000 -0.00003 -0.00003 -3.08537 D80 0.05606 -0.00000 0.00000 -0.00003 -0.00003 0.05604 D81 0.06657 -0.00000 0.00000 -0.00003 -0.00003 0.06654 D82 -3.07521 -0.00000 0.00000 -0.00003 -0.00003 -3.07523 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.491731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176959 5.324438 7.730521 2 9 0 -0.345256 7.440235 1.384822 3 9 0 2.915197 10.183506 4.809107 4 8 0 2.686220 5.923073 5.016026 5 1 0 1.735584 5.738097 4.988325 6 7 0 5.237214 6.058950 1.638485 7 7 0 4.965533 8.136536 2.516588 8 7 0 4.761335 7.181340 3.468195 9 7 0 1.864880 7.709846 8.758799 10 7 0 -0.067461 9.173214 15.990908 11 6 0 5.246100 7.410413 1.445888 12 6 0 4.925254 5.954685 2.919458 13 6 0 4.394422 7.546041 4.821060 14 6 0 2.881242 7.326785 5.120912 15 6 0 1.987799 8.114014 4.088869 16 6 0 1.181342 7.416923 3.179039 17 6 0 0.431724 8.130402 2.250216 18 6 0 0.407722 9.530761 2.237852 19 6 0 1.238073 10.190904 3.119456 20 6 0 2.023803 9.509807 4.007009 21 6 0 2.526959 7.837113 6.468037 22 6 0 2.183648 7.112162 7.598610 23 6 0 1.746376 5.482862 9.371888 24 6 0 1.628280 6.826752 9.749378 25 6 0 1.266299 7.309690 11.096639 26 6 0 1.077139 6.425036 12.171939 27 6 0 0.734164 6.899688 13.431081 28 6 0 0.574090 8.280098 13.638614 29 6 0 0.763107 9.173593 12.570396 30 6 0 1.105593 8.688937 11.315399 31 6 0 0.220105 8.773634 14.936599 32 1 0 5.471129 7.870685 0.493736 33 1 0 4.806401 5.042287 3.484518 34 1 0 1.164854 6.335409 3.135104 35 1 0 -0.299301 10.040422 1.586046 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593149 4.604662 9.982464 38 1 0 1.200817 5.356287 12.036535 39 1 0 0.590936 6.210122 14.255364 40 1 0 0.640104 10.238930 12.730620 41 1 0 1.252242 9.372726 10.488053 42 1 0 4.647677 8.595015 4.955574 43 1 0 4.965735 6.936648 5.525699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148850 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271596 0.000000 5 H 2.808125 4.495820 4.602746 0.968861 0.000000 6 N 6.856936 5.756410 5.697067 4.234834 4.856520 7 N 6.547453 5.474505 3.694537 4.042509 4.721712 8 N 5.319258 5.521298 3.770845 2.878388 3.680885 9 N 2.616280 7.702787 4.777262 4.227944 4.256876 10 N 9.385334 14.711156 11.616782 11.772604 11.666527 11 C 7.298461 5.591768 4.943116 4.638001 5.260154 12 C 5.576439 5.686848 5.049161 3.067552 3.808033 13 C 4.279909 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591203 3.634418 2.379413 2.479442 2.552962 16 C 5.107419 2.355898 3.649295 2.805489 2.529655 17 C 6.399455 1.352381 4.114705 4.195802 3.862695 18 C 7.140922 2.380112 3.650323 5.091681 4.869561 19 C 6.769484 3.616913 2.380698 4.889631 4.854655 20 C 5.604045 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716706 4.213033 2.887256 2.983690 23 C 1.704285 8.485249 6.654410 4.477793 4.391001 24 C 2.575613 8.616090 6.109847 4.933609 4.885112 25 C 4.012640 9.845483 7.107091 6.396307 6.324685 26 C 4.706072 10.927750 8.468522 7.351748 7.246362 27 C 6.087648 12.106597 9.480443 8.693529 8.580925 28 C 6.797844 12.316898 9.330806 9.185079 9.090564 29 C 6.343450 11.373216 8.117205 8.445872 8.380701 30 C 5.031802 10.113386 6.916664 7.059071 7.009723 31 C 8.225192 13.628948 10.574373 10.612501 10.510915 32 H 8.349011 5.899970 5.523074 5.656856 6.221218 33 H 5.002211 6.057924 5.635896 2.759795 3.489341 34 H 4.812928 2.562139 4.546849 2.454066 2.029024 35 H 8.131848 2.608366 4.554294 6.134384 5.850321 36 H 3.779858 6.131306 2.227267 3.386206 3.646607 37 H 2.435192 9.258365 7.722366 5.253429 5.123123 38 H 4.415384 10.963218 8.858716 7.198278 7.078772 39 H 6.772996 12.963042 10.508175 9.478290 9.349387 40 H 7.177405 11.727350 8.241934 9.073487 9.022234 41 H 4.984749 9.442210 5.972705 6.625668 6.609929 42 H 4.949894 6.246052 2.355047 3.315154 4.079625 43 H 3.903554 6.753301 3.906443 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982930 6.054689 0.000000 10 N 15.615066 14.420924 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822345 14.357888 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432560 2.507464 3.796571 11.413192 15 C 4.559207 3.367414 2.991257 4.688999 12.124542 16 C 4.546153 3.908554 3.599370 5.629098 12.991845 17 C 5.268573 4.541632 4.596708 6.677759 13.789244 18 C 5.978018 4.774432 5.097790 6.925445 13.765907 19 C 5.937967 4.298585 4.646770 6.192796 12.977457 20 C 5.276773 3.572255 3.634028 5.083761 12.169656 21 C 5.816521 4.652982 3.797568 2.387915 9.959983 22 C 6.779131 5.883466 4.869249 1.343458 8.930067 23 C 8.504314 8.024968 6.843128 2.312873 7.792312 24 C 8.910697 8.072549 7.028160 1.347992 6.880270 25 C 10.333887 9.380048 8.391955 2.446205 5.404211 26 C 11.331104 10.548680 9.481585 3.731059 4.842222 27 C 12.651072 11.771170 10.749722 4.874945 3.516282 28 C 13.064506 11.958464 11.053403 5.079756 2.596638 29 C 12.215782 10.946001 10.139278 4.229034 3.519907 30 C 10.845727 9.624103 8.787258 2.841010 4.844685 31 C 14.469994 13.310960 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508631 33 H 2.151057 3.246012 2.139590 6.602004 14.043820 34 H 4.347461 4.251093 3.709613 5.831386 13.222837 35 H 6.819668 5.675312 6.109572 7.846251 14.432805 36 H 6.330602 4.816317 4.216475 2.561322 9.749123 37 H 9.220421 8.921122 7.688457 3.348636 7.728563 38 H 11.176121 10.608122 9.456455 4.089470 5.640437 39 H 13.446055 12.674661 11.605969 5.838179 3.496500 40 H 12.713816 11.289634 10.588952 4.865357 3.502268 41 H 10.255533 8.880368 8.148270 2.476048 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014385 43 H 3.994307 3.239519 2.082060 4.545995 11.826068 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254048 3.828690 2.578863 1.575780 0.000000 16 C 4.418837 4.027705 3.610650 2.582374 1.401463 17 C 4.933918 5.037206 4.759590 3.858346 2.408793 18 C 5.341627 5.801810 5.148384 4.391793 2.816040 19 C 5.157154 5.619684 4.455704 3.861218 2.411498 20 C 4.620606 4.715939 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545324 3.576389 2.582961 3.655180 23 C 8.876092 7.208450 5.654989 4.770616 5.906906 24 C 9.076191 7.634026 5.697125 4.821063 5.816155 25 C 10.439635 9.060370 7.015976 6.190125 7.090581 26 C 11.549865 10.031831 8.142263 7.333821 8.307706 27 C 12.816523 11.355725 9.378045 8.593676 9.503847 28 C 13.086123 11.800021 9.637585 8.875979 9.655247 29 C 12.122735 10.992063 8.711348 7.961910 8.634748 30 C 10.778946 9.620695 7.368788 6.586353 7.302846 31 C 14.460923 13.209716 11.011632 10.272426 11.010590 32 H 1.081240 3.138974 4.471065 5.330487 5.011763 33 H 3.155530 1.079764 2.867901 3.406311 4.212513 34 H 4.545950 3.785772 3.839035 2.805753 2.179528 35 H 6.139060 6.765147 6.222403 5.474939 3.899487 36 H 6.015258 5.294005 2.916864 2.195718 2.687376 37 H 9.699971 7.925374 6.568024 5.718726 6.870645 38 H 11.521525 9.866641 8.188846 7.384614 8.449247 39 H 13.681883 12.138959 10.259497 9.483177 10.437128 40 H 12.512429 11.531529 9.160114 8.450499 9.000633 41 H 10.077813 9.080619 6.732376 5.970403 6.563151 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542037 5.719385 6.143392 5.516846 4.321325 23 C 6.512391 7.710771 8.310954 7.843274 6.713806 24 C 6.611914 7.705108 8.076166 7.444841 6.350593 25 C 7.918782 8.923525 9.173245 8.481606 7.461715 26 C 9.048036 10.087885 10.429753 9.805872 8.779412 27 C 10.274817 11.252461 11.502934 10.835850 9.863520 28 C 10.512684 11.390272 11.470363 10.711897 9.817417 29 C 9.563388 10.378062 10.344822 9.517394 8.662216 30 C 8.235539 9.107338 9.143170 8.333483 7.411444 31 C 11.874546 12.704442 12.722681 11.945283 11.101857 32 H 5.081242 5.343058 5.606770 5.495141 5.187857 33 H 4.344338 5.495249 6.406946 6.274910 5.289101 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886688 3.923041 2.705328 37 H 7.373262 8.577145 9.254767 8.856244 7.742867 38 H 9.094054 10.200943 10.680328 10.143431 9.077572 39 H 11.157505 12.158799 12.469194 11.843727 10.861391 40 H 9.974434 10.692435 10.519205 9.629867 8.862710 41 H 7.566496 8.371295 8.294818 7.413895 6.528248 42 H 4.069331 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052309 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234857 4.283653 2.807575 29 C 6.491236 5.566515 4.981843 3.770189 2.428846 30 C 5.122773 4.178868 3.803518 2.488645 1.405704 31 C 8.826958 7.775736 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919530 10.075921 11.420020 33 H 4.680629 5.299902 6.649736 7.247982 8.695851 34 H 3.901139 4.643723 6.321588 6.648669 8.021568 35 H 6.056084 7.133770 9.250702 8.982385 10.017954 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238695 4.872805 2.722865 2.752467 2.168749 39 H 8.187658 6.903824 5.070728 4.664785 3.412141 40 H 6.967704 6.204574 5.926643 4.637591 3.412105 41 H 4.488155 3.785043 4.076890 2.677504 2.150975 42 H 2.712822 3.905884 6.132445 5.934987 7.127304 43 H 2.765224 3.473870 5.222159 5.384250 6.697788 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560950 13.811465 14.033404 13.027231 11.697684 33 H 9.554615 10.907207 11.467412 10.768895 9.397698 34 H 9.037705 10.320419 10.698343 9.861106 8.512334 35 H 11.270615 12.297851 12.211714 11.069600 9.922729 36 H 6.274860 7.346706 7.334844 6.233894 4.933027 37 H 2.893757 4.230598 5.283440 5.316154 4.323856 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338674 9.488095 9.596274 8.567972 7.280285 43 H 7.717217 8.966751 9.322596 8.502574 7.175781 31 32 33 34 35 31 C 0.000000 32 H 15.394312 0.000000 33 H 12.888259 4.169710 0.000000 34 H 12.087711 5.279953 3.880093 0.000000 35 H 13.420574 6.260891 7.392817 4.274395 0.000000 36 H 8.653968 6.855796 5.464893 4.526469 5.862968 37 H 6.618839 10.758327 7.262218 7.075681 10.179818 38 H 4.588075 12.561606 9.286324 8.955190 11.550073 39 H 2.678282 14.695446 11.625192 11.135764 13.265570 40 H 2.681387 13.367449 11.395329 10.372403 11.185858 41 H 4.605842 10.951780 8.968514 7.956053 9.060841 42 H 10.920447 4.594640 3.848516 4.533210 6.157558 43 H 10.698624 5.142810 2.789339 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633234 2.222177 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552867 6.340791 4.963502 4.307965 0.000000 41 H 4.120337 4.806899 4.304907 4.963067 2.480752 42 H 2.699986 7.107931 8.515292 10.422618 8.900249 43 H 3.316404 6.056010 7.685254 9.791515 9.029232 41 42 43 41 H 0.000000 42 H 6.537747 0.000000 43 H 6.659539 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878412070 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000025 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1723 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1723 221. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 -0.000000064 -0.000000128 2 9 -0.000000551 0.000000264 0.000000265 3 9 -0.000000233 0.000000164 0.000000104 4 8 -0.000000186 0.000000100 -0.000000150 5 1 -0.000000109 0.000000104 -0.000000056 6 7 -0.000000506 0.000000376 -0.000000402 7 7 -0.000000453 0.000000289 -0.000000266 8 7 -0.000000362 0.000000273 -0.000000256 9 7 0.000000195 -0.000000121 0.000000029 10 7 0.000000892 -0.000000573 0.000000333 11 6 -0.000000556 0.000000423 -0.000000349 12 6 -0.000000347 0.000000302 -0.000000392 13 6 -0.000000222 0.000000157 -0.000000240 14 6 -0.000000162 0.000000170 -0.000000095 15 6 -0.000000299 0.000000126 0.000000065 16 6 -0.000000390 0.000000217 0.000000069 17 6 -0.000000493 0.000000222 0.000000196 18 6 -0.000000523 0.000000220 0.000000298 19 6 -0.000000461 0.000000179 0.000000228 20 6 -0.000000424 0.000000147 0.000000090 21 6 -0.000000054 0.000000010 -0.000000033 22 6 0.000000081 -0.000000007 -0.000000031 23 6 0.000000306 -0.000000156 -0.000000069 24 6 0.000000298 -0.000000175 0.000000013 25 6 0.000000436 -0.000000269 0.000000088 26 6 0.000000576 -0.000000342 0.000000038 27 6 0.000000689 -0.000000402 0.000000128 28 6 0.000000672 -0.000000424 0.000000221 29 6 0.000000532 -0.000000354 0.000000239 30 6 0.000000423 -0.000000275 0.000000167 31 6 0.000000795 -0.000000524 0.000000238 32 1 -0.000000667 0.000000452 -0.000000324 33 1 -0.000000288 0.000000270 -0.000000408 34 1 -0.000000358 0.000000204 0.000000039 35 1 -0.000000606 0.000000230 0.000000406 36 1 -0.000000064 0.000000033 0.000000030 37 1 0.000000394 -0.000000193 -0.000000111 38 1 0.000000589 -0.000000314 -0.000000027 39 1 0.000000795 -0.000000458 0.000000077 40 1 0.000000529 -0.000000379 0.000000305 41 1 0.000000319 -0.000000230 0.000000192 42 1 -0.000000218 0.000000172 -0.000000200 43 1 -0.000000134 0.000000159 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000892 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000011 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 95 DE= -9.09D-12 DEPred=-1.49D-12 R= 6.10D+00 Trust test= 6.10D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00361 0.00418 0.00447 0.00864 Eigenvalues --- 0.01217 0.01470 0.01492 0.01623 0.01740 Eigenvalues --- 0.01762 0.01840 0.01959 0.02007 0.02018 Eigenvalues --- 0.02020 0.02058 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02142 0.02161 0.02173 0.02253 Eigenvalues --- 0.02314 0.02333 0.02415 0.02444 0.02458 Eigenvalues --- 0.02625 0.03853 0.04518 0.04622 0.04961 Eigenvalues --- 0.05516 0.06309 0.06367 0.07096 0.07700 Eigenvalues --- 0.07848 0.08018 0.09529 0.12707 0.13123 Eigenvalues --- 0.15295 0.15505 0.15783 0.15872 0.15995 Eigenvalues --- 0.16000 0.16007 0.16009 0.16027 0.16191 Eigenvalues --- 0.16297 0.17303 0.19140 0.19834 0.22040 Eigenvalues --- 0.22665 0.22825 0.23072 0.23217 0.23755 Eigenvalues --- 0.23959 0.24314 0.24472 0.24600 0.24918 Eigenvalues --- 0.25052 0.25171 0.25527 0.25782 0.26087 Eigenvalues --- 0.26467 0.28305 0.31256 0.32994 0.33710 Eigenvalues --- 0.34449 0.34755 0.35067 0.35192 0.35321 Eigenvalues --- 0.35383 0.35405 0.35483 0.35576 0.35701 Eigenvalues --- 0.35960 0.36000 0.36506 0.36800 0.39170 Eigenvalues --- 0.39389 0.39932 0.40474 0.41920 0.41965 Eigenvalues --- 0.42249 0.43117 0.44189 0.44369 0.45005 Eigenvalues --- 0.45116 0.45920 0.46114 0.46181 0.48409 Eigenvalues --- 0.49186 0.49907 0.50711 0.51004 0.51146 Eigenvalues --- 0.52349 0.53279 0.54313 0.54799 0.56652 Eigenvalues --- 0.58794 0.64783 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.48646618D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.48874337D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 -0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 -0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 -0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 -0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 0.00000 0.00000 -0.00000 -0.00000 2.23378 A52 1.99945 -0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 -0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 -0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09034 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00000 -0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06636 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13145 D39 -0.04791 0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23014 D49 2.25803 0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05728 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00000 0.00000 -3.12686 D78 0.00489 0.00000 0.00000 0.00000 0.00000 0.00490 D79 -3.08537 0.00000 0.00000 0.00002 0.00002 -3.08535 D80 0.05604 0.00000 0.00000 0.00002 0.00002 0.05606 D81 0.06654 0.00000 0.00000 0.00003 0.00003 0.06657 D82 -3.07523 0.00000 0.00000 0.00002 0.00002 -3.07521 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00000 0.00000 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.210379D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176952 5.324438 7.730519 2 9 0 -0.345254 7.440248 1.384819 3 9 0 2.915205 10.183506 4.809108 4 8 0 2.686213 5.923074 5.016024 5 1 0 1.735577 5.738100 4.988323 6 7 0 5.237213 6.058941 1.638488 7 7 0 4.965535 8.136529 2.516589 8 7 0 4.761334 7.181333 3.468197 9 7 0 1.864878 7.709847 8.758799 10 7 0 -0.067460 9.173211 15.990909 11 6 0 5.246102 7.410404 1.445890 12 6 0 4.925252 5.954678 2.919460 13 6 0 4.394421 7.546036 4.821061 14 6 0 2.881240 7.326785 5.120911 15 6 0 1.987800 8.114017 4.088868 16 6 0 1.181341 7.416930 3.179037 17 6 0 0.431727 8.130412 2.250214 18 6 0 0.407730 9.530771 2.237851 19 6 0 1.238081 10.190910 3.119456 20 6 0 2.023809 9.509811 4.007009 21 6 0 2.526957 7.837113 6.468036 22 6 0 2.183644 7.112162 7.598609 23 6 0 1.746371 5.482862 9.371887 24 6 0 1.628278 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096639 26 6 0 1.077166 6.425037 12.171946 27 6 0 0.734192 6.899689 13.431088 28 6 0 0.574091 8.280097 13.638615 29 6 0 0.763080 9.173590 12.570390 30 6 0 1.105567 8.688935 11.315393 31 6 0 0.220106 8.773632 14.936600 32 1 0 5.471133 7.870675 0.493738 33 1 0 4.806396 5.042280 3.484522 34 1 0 1.164849 6.335416 3.135102 35 1 0 -0.299292 10.040435 1.586044 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593141 4.604662 9.982463 38 1 0 1.200868 5.356291 12.036546 39 1 0 0.590985 6.210124 14.255375 40 1 0 0.640056 10.238926 12.730609 41 1 0 1.252195 9.372723 10.488042 42 1 0 4.647679 8.595009 4.955575 43 1 0 4.965730 6.936641 5.525701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148852 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825986 4.967622 4.271596 0.000000 5 H 2.808126 4.495821 4.602746 0.968861 0.000000 6 N 6.856934 5.756414 5.697069 4.234834 4.856521 7 N 6.547452 5.474504 3.694539 4.042508 4.721712 8 N 5.319256 5.521299 3.770846 2.878388 3.680885 9 N 2.616281 7.702788 4.777262 4.227944 4.256876 10 N 9.385333 14.711159 11.616783 11.772604 11.666526 11 C 7.298459 5.591769 4.943118 4.638000 5.260154 12 C 5.576436 5.686851 5.049163 3.067552 3.808034 13 C 4.279908 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591204 3.634418 2.379413 2.479442 2.552963 16 C 5.107422 2.355898 3.649295 2.805489 2.529657 17 C 6.399457 1.352381 4.114705 4.195803 3.862697 18 C 7.140924 2.380112 3.650323 5.091681 4.869562 19 C 6.769486 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792596 6.716707 4.213033 2.887256 2.983689 23 C 1.704285 8.485253 6.654410 4.477793 4.391002 24 C 2.575613 8.616093 6.109847 4.933609 4.885112 25 C 4.012640 9.845486 7.107092 6.396307 6.324685 26 C 4.706072 10.927764 8.468521 7.351749 7.246366 27 C 6.087647 12.106610 9.480443 8.693529 8.580929 28 C 6.797843 12.316901 9.330807 9.185079 9.090563 29 C 6.343450 11.373209 8.117208 8.445871 8.380697 30 C 5.031801 10.113377 6.916666 7.059071 7.009718 31 C 8.225192 13.628951 10.574374 10.612501 10.510914 32 H 8.349009 5.899970 5.523076 5.656854 6.221217 33 H 5.002208 6.057929 5.635897 2.759796 3.489343 34 H 4.812930 2.562139 4.546849 2.454067 2.029026 35 H 8.131850 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646607 37 H 2.435192 9.258369 7.722366 5.253430 5.123124 38 H 4.415384 10.963241 8.858713 7.198278 7.078780 39 H 6.772996 12.963062 10.508174 9.478290 9.349393 40 H 7.177405 11.727335 8.241939 9.073487 9.022228 41 H 4.984749 9.442191 5.972709 6.625667 6.609921 42 H 4.949893 6.246051 2.355046 3.315153 4.079625 43 H 3.903551 6.753301 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982930 6.054689 0.000000 10 N 15.615065 14.420924 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822344 14.357887 13 C 3.612551 2.446517 1.448404 4.683076 12.137611 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559209 3.367414 2.991258 4.688999 12.124544 16 C 4.546155 3.908553 3.599371 5.629100 12.991847 17 C 5.268577 4.541631 4.596709 6.677760 13.789247 18 C 5.978022 4.774432 5.097792 6.925447 13.765910 19 C 5.937970 4.298586 4.646771 6.192798 12.977460 20 C 5.276776 3.572256 3.634030 5.083762 12.169658 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779130 5.883466 4.869248 1.343458 8.930067 23 C 8.504312 8.024966 6.843126 2.312873 7.792311 24 C 8.910695 8.072548 7.028158 1.347992 6.880270 25 C 10.333885 9.380047 8.391954 2.446206 5.404211 26 C 11.331097 10.548674 9.481578 3.731058 4.842222 27 C 12.651066 11.771165 10.749716 4.874945 3.516282 28 C 13.064505 11.958464 11.053402 5.079756 2.596638 29 C 12.215785 10.946006 10.139283 4.229035 3.519907 30 C 10.845730 9.624108 8.787263 2.841011 4.844685 31 C 14.469993 13.310961 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602003 14.043817 34 H 4.347464 4.251092 3.709613 5.831387 13.222838 35 H 6.819672 5.675313 6.109574 7.846253 14.432809 36 H 6.330603 4.816318 4.216476 2.561323 9.749125 37 H 9.220418 8.921121 7.688455 3.348636 7.728562 38 H 11.176109 10.608111 9.456442 4.089469 5.640437 39 H 13.446046 12.674653 11.605959 5.838178 3.496500 40 H 12.713823 11.289644 10.588961 4.865358 3.502268 41 H 10.255542 8.880379 8.148281 2.476049 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014385 43 H 3.994307 3.239519 2.082060 4.545993 11.826066 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418837 4.027708 3.610650 2.582374 1.401463 17 C 4.933919 5.037209 4.759590 3.858346 2.408793 18 C 5.341630 5.801814 5.148384 4.391793 2.816040 19 C 5.157157 5.619688 4.455705 3.861218 2.411498 20 C 4.620608 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678437 2.506925 1.483474 2.455159 22 C 6.879211 5.545324 3.576388 2.582961 3.655181 23 C 8.876090 7.208447 5.654987 4.770616 5.906907 24 C 9.076189 7.634024 5.697124 4.821063 5.816156 25 C 10.439634 9.060367 7.015974 6.190125 7.090583 26 C 11.549859 10.031824 8.142255 7.333820 8.307710 27 C 12.816518 11.355718 9.378038 8.593675 9.503851 28 C 13.086122 11.800019 9.637584 8.875979 9.655248 29 C 12.122740 10.992066 8.711353 7.961911 8.634747 30 C 10.778950 9.620699 7.368794 6.586355 7.302844 31 C 14.460923 13.209714 11.011631 10.272426 11.010591 32 H 1.081240 3.138974 4.471065 5.330487 5.011764 33 H 3.155530 1.079764 2.867901 3.406312 4.212516 34 H 4.545950 3.785774 3.839035 2.805753 2.179528 35 H 6.139063 6.765150 6.222403 5.474939 3.899487 36 H 6.015259 5.294006 2.916865 2.195718 2.687375 37 H 9.699969 7.925371 6.568022 5.718726 6.870646 38 H 11.521514 9.866628 8.188832 7.384612 8.449254 39 H 13.681875 12.138949 10.259487 9.483176 10.437134 40 H 12.512438 11.531536 9.160124 8.450501 9.000630 41 H 10.077823 9.080628 6.732388 5.970405 6.563145 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542038 5.719386 6.143393 5.516846 4.321326 23 C 6.512393 7.710775 8.310957 7.843276 6.713807 24 C 6.611916 7.705110 8.076168 7.444842 6.350594 25 C 7.918784 8.923528 9.173248 8.481609 7.461716 26 C 9.048044 10.087897 10.429764 9.805879 8.779416 27 C 10.274824 11.252471 11.502944 10.835857 9.863524 28 C 10.512686 11.390275 11.470366 10.711900 9.817419 29 C 9.563384 10.378057 10.344817 9.517391 8.662216 30 C 8.235534 9.107331 9.143164 8.333479 7.411443 31 C 11.874548 12.704445 12.722684 11.945286 11.101858 32 H 5.081243 5.343059 5.606772 5.495144 5.187859 33 H 4.344342 5.495253 6.406950 6.274913 5.289104 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407737 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373264 8.577148 9.254770 8.856246 7.742868 38 H 9.094068 10.200962 10.680345 10.143442 9.077578 39 H 11.157516 12.158815 12.469209 11.843737 10.861396 40 H 9.974426 10.692424 10.519194 9.629861 8.862708 41 H 7.566485 8.371280 8.294803 7.413885 6.528244 42 H 4.069331 5.030814 5.122387 4.188507 2.936211 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358963 5.234857 4.283653 2.807575 29 C 6.491237 5.566516 4.981843 3.770189 2.428846 30 C 5.122775 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775736 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919528 10.075920 11.420020 33 H 4.680629 5.299901 6.649733 7.247979 8.695848 34 H 3.901139 4.643724 6.321591 6.648671 8.021570 35 H 6.056084 7.133771 9.250706 8.982388 10.017957 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238693 4.872803 2.722866 2.752467 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967706 6.204575 5.926642 4.637591 3.412105 41 H 4.488158 3.785044 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132443 5.934986 7.127303 43 H 2.765223 3.473868 5.222155 5.384247 6.697785 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560945 13.811460 14.033404 13.027236 11.697689 33 H 9.554607 10.907199 11.467409 10.768897 9.397701 34 H 9.037714 10.320426 10.698344 9.861102 8.512328 35 H 11.270627 12.297863 12.211718 11.069594 9.922722 36 H 6.274859 7.346706 7.334845 6.233896 4.933030 37 H 2.893757 4.230597 5.283439 5.316152 4.323854 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338665 9.488088 9.596274 8.567980 7.280293 43 H 7.717204 8.966740 9.322593 8.502580 7.175788 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888256 4.169710 0.000000 34 H 12.087713 5.279952 3.880098 0.000000 35 H 13.420577 6.260893 7.392822 4.274395 0.000000 36 H 8.653969 6.855797 5.464894 4.526468 5.862967 37 H 6.618837 10.758325 7.262214 7.075683 10.179821 38 H 4.588075 12.561596 9.286310 8.955204 11.550093 39 H 2.678282 14.695439 11.625181 11.135776 13.265588 40 H 2.681387 13.367458 11.395335 10.372394 11.185844 41 H 4.605842 10.951789 8.968522 7.956041 9.060823 42 H 10.920447 4.594641 3.848515 4.533209 6.157558 43 H 10.698622 5.142810 2.789338 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633231 2.222179 0.000000 39 H 8.349041 4.673286 2.454423 0.000000 40 H 6.552871 6.340789 4.963502 4.307965 0.000000 41 H 4.120342 4.806897 4.304907 4.963067 2.480752 42 H 2.699988 7.107930 8.515277 10.422606 8.900262 43 H 3.316404 6.056007 7.685232 9.791498 9.029244 41 42 43 41 H 0.000000 42 H 6.537763 0.000000 43 H 6.659555 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877259500 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000022 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2926 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2610 1225. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000000040 -0.000000142 2 9 -0.000000567 0.000000247 0.000000244 3 9 -0.000000282 0.000000147 0.000000081 4 8 -0.000000143 0.000000138 -0.000000148 5 1 -0.000000162 0.000000096 -0.000000064 6 7 -0.000000492 0.000000392 -0.000000422 7 7 -0.000000477 0.000000323 -0.000000241 8 7 -0.000000331 0.000000282 -0.000000312 9 7 0.000000185 -0.000000099 0.000000028 10 7 0.000000894 -0.000000580 0.000000315 11 6 -0.000000559 0.000000375 -0.000000315 12 6 -0.000000384 0.000000307 -0.000000359 13 6 -0.000000215 0.000000179 -0.000000243 14 6 -0.000000174 0.000000112 -0.000000094 15 6 -0.000000308 0.000000139 0.000000041 16 6 -0.000000369 0.000000184 0.000000104 17 6 -0.000000487 0.000000243 0.000000220 18 6 -0.000000529 0.000000230 0.000000297 19 6 -0.000000480 0.000000179 0.000000224 20 6 -0.000000332 0.000000160 0.000000124 21 6 -0.000000052 0.000000048 -0.000000031 22 6 0.000000077 -0.000000058 -0.000000016 23 6 0.000000307 -0.000000157 -0.000000079 24 6 0.000000320 -0.000000180 0.000000020 25 6 0.000000435 -0.000000258 0.000000073 26 6 0.000000567 -0.000000331 0.000000048 27 6 0.000000681 -0.000000406 0.000000103 28 6 0.000000672 -0.000000427 0.000000206 29 6 0.000000547 -0.000000366 0.000000243 30 6 0.000000430 -0.000000280 0.000000168 31 6 0.000000795 -0.000000508 0.000000273 32 1 -0.000000667 0.000000453 -0.000000321 33 1 -0.000000286 0.000000255 -0.000000418 34 1 -0.000000356 0.000000189 0.000000030 35 1 -0.000000605 0.000000238 0.000000398 36 1 -0.000000067 0.000000029 0.000000045 37 1 0.000000392 -0.000000195 -0.000000111 38 1 0.000000579 -0.000000323 -0.000000032 39 1 0.000000787 -0.000000464 0.000000083 40 1 0.000000533 -0.000000369 0.000000309 41 1 0.000000326 -0.000000228 0.000000195 42 1 -0.000000229 0.000000176 -0.000000195 43 1 -0.000000121 0.000000148 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000894 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000008 Search for a local minimum. Step number 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 96 DE= -6.82D-12 DEPred=-1.21D-12 R= 5.64D+00 Trust test= 5.64D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00370 0.00412 0.00445 0.00870 Eigenvalues --- 0.01217 0.01471 0.01493 0.01623 0.01740 Eigenvalues --- 0.01763 0.01842 0.01960 0.02009 0.02018 Eigenvalues --- 0.02023 0.02060 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02173 0.02253 Eigenvalues --- 0.02309 0.02333 0.02415 0.02444 0.02460 Eigenvalues --- 0.02625 0.03849 0.04523 0.04623 0.04963 Eigenvalues --- 0.05517 0.06322 0.06384 0.07105 0.07705 Eigenvalues --- 0.07852 0.08019 0.09537 0.12706 0.13104 Eigenvalues --- 0.15291 0.15511 0.15794 0.15873 0.15995 Eigenvalues --- 0.16001 0.16007 0.16010 0.16028 0.16190 Eigenvalues --- 0.16299 0.17285 0.19142 0.19861 0.22041 Eigenvalues --- 0.22693 0.22833 0.23082 0.23208 0.23758 Eigenvalues --- 0.23957 0.24316 0.24481 0.24600 0.24916 Eigenvalues --- 0.25051 0.25176 0.25523 0.25782 0.26074 Eigenvalues --- 0.26485 0.28301 0.31283 0.33019 0.33705 Eigenvalues --- 0.34450 0.34760 0.35066 0.35193 0.35323 Eigenvalues --- 0.35383 0.35405 0.35482 0.35577 0.35704 Eigenvalues --- 0.35958 0.36000 0.36544 0.36813 0.39196 Eigenvalues --- 0.39398 0.39933 0.40453 0.41919 0.41967 Eigenvalues --- 0.42233 0.43107 0.44188 0.44380 0.45015 Eigenvalues --- 0.45117 0.45918 0.46115 0.46183 0.48426 Eigenvalues --- 0.49184 0.49909 0.50710 0.50988 0.51168 Eigenvalues --- 0.52352 0.53293 0.54308 0.54800 0.56630 Eigenvalues --- 0.58807 0.64812 1.25608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.58683588D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.14009804D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 -0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 -0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 -0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08721 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 0.00000 0.00000 -3.06636 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13145 0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91755 D48 1.23014 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25802 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05728 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12472 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00000 -0.00000 -3.12687 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08535 -0.00000 0.00000 -0.00003 -0.00003 -3.08538 D80 0.05606 -0.00000 0.00000 -0.00003 -0.00003 0.05603 D81 0.06657 -0.00000 0.00000 -0.00004 -0.00004 0.06653 D82 -3.07521 -0.00000 0.00000 -0.00003 -0.00003 -3.07524 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.198343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176962 5.324438 7.730522 2 9 0 -0.345256 7.440229 1.384824 3 9 0 2.915194 10.183506 4.809107 4 8 0 2.686222 5.923073 5.016027 5 1 0 1.735587 5.738095 4.988325 6 7 0 5.237215 6.058953 1.638484 7 7 0 4.965532 8.136540 2.516587 8 7 0 4.761335 7.181343 3.468194 9 7 0 1.864880 7.709846 8.758799 10 7 0 -0.067462 9.173215 15.990908 11 6 0 5.246099 7.410416 1.445887 12 6 0 4.925255 5.954688 2.919457 13 6 0 4.394423 7.546043 4.821060 14 6 0 2.881243 7.326785 5.120912 15 6 0 1.987799 8.114012 4.088870 16 6 0 1.181342 7.416921 3.179040 17 6 0 0.431723 8.130398 2.250217 18 6 0 0.407719 9.530757 2.237853 19 6 0 1.238069 10.190901 3.119456 20 6 0 2.023800 9.509806 4.007009 21 6 0 2.526960 7.837113 6.468037 22 6 0 2.183649 7.112161 7.598610 23 6 0 1.746377 5.482862 9.371889 24 6 0 1.628281 6.826752 9.749379 25 6 0 1.266299 7.309690 11.096639 26 6 0 1.077128 6.425035 12.171937 27 6 0 0.734152 6.899687 13.431079 28 6 0 0.574090 8.280098 13.638614 29 6 0 0.763118 9.173594 12.570398 30 6 0 1.105604 8.688938 11.315401 31 6 0 0.220105 8.773635 14.936598 32 1 0 5.471127 7.870689 0.493736 33 1 0 4.806403 5.042289 3.484517 34 1 0 1.164855 6.335406 3.135105 35 1 0 -0.299305 10.040416 1.586047 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593152 4.604662 9.982465 38 1 0 1.200796 5.356286 12.036530 39 1 0 0.590915 6.210121 14.255359 40 1 0 0.640123 10.238932 12.730623 41 1 0 1.252261 9.372728 10.488057 42 1 0 4.647677 8.595017 4.955574 43 1 0 4.965736 6.936650 5.525698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148849 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271597 0.000000 5 H 2.808125 4.495819 4.602746 0.968861 0.000000 6 N 6.856937 5.756409 5.697066 4.234834 4.856520 7 N 6.547454 5.474505 3.694537 4.042510 4.721713 8 N 5.319259 5.521298 3.770845 2.878389 3.680885 9 N 2.616280 7.702786 4.777261 4.227944 4.256876 10 N 9.385334 14.711155 11.616781 11.772604 11.666527 11 C 7.298462 5.591768 4.943116 4.638002 5.260154 12 C 5.576440 5.686846 5.049161 3.067552 3.808033 13 C 4.279910 5.855209 3.023983 2.364317 3.219637 14 C 3.363847 4.937765 2.873888 1.421071 1.963172 15 C 4.591202 3.634418 2.379413 2.479442 2.552962 16 C 5.107419 2.355898 3.649295 2.805489 2.529655 17 C 6.399454 1.352381 4.114705 4.195802 3.862695 18 C 7.140921 2.380112 3.650323 5.091681 4.869560 19 C 6.769484 3.616913 2.380698 4.889631 4.854655 20 C 5.604044 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899714 2.407747 2.687321 22 C 1.792596 6.716705 4.213033 2.887256 2.983690 23 C 1.704285 8.485248 6.654410 4.477793 4.391001 24 C 2.575613 8.616088 6.109847 4.933609 4.885112 25 C 4.012640 9.845482 7.107091 6.396307 6.324685 26 C 4.706073 10.927745 8.468522 7.351748 7.246360 27 C 6.087648 12.106592 9.480443 8.693529 8.580924 28 C 6.797844 12.316897 9.330805 9.185079 9.090564 29 C 6.343451 11.373219 8.117204 8.445872 8.380703 30 C 5.031802 10.113389 6.916662 7.059071 7.009725 31 C 8.225193 13.628947 10.574372 10.612501 10.510915 32 H 8.349012 5.899970 5.523074 5.656856 6.221218 33 H 5.002212 6.057922 5.635896 2.759795 3.489341 34 H 4.812927 2.562139 4.546849 2.454066 2.029024 35 H 8.131847 2.608366 4.554294 6.134383 5.850321 36 H 3.779858 6.131306 2.227267 3.386206 3.646608 37 H 2.435192 9.258364 7.722366 5.253429 5.123123 38 H 4.415385 10.963209 8.858717 7.198278 7.078769 39 H 6.772997 12.963035 10.508176 9.478290 9.349385 40 H 7.177405 11.727356 8.241932 9.073487 9.022237 41 H 4.984749 9.442217 5.972703 6.625668 6.609932 42 H 4.949895 6.246052 2.355047 3.315154 4.079625 43 H 3.903555 6.753301 3.906443 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049657 6.982931 6.054690 0.000000 10 N 15.615066 14.420923 13.568463 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822346 14.357889 13 C 3.612551 2.446517 1.448404 4.683077 12.137611 14 C 4.391504 3.432561 2.507464 3.796571 11.413192 15 C 4.559206 3.367414 2.991256 4.688998 12.124542 16 C 4.546152 3.908554 3.599369 5.629098 12.991845 17 C 5.268572 4.541632 4.596707 6.677758 13.789243 18 C 5.978017 4.774432 5.097790 6.925445 13.765906 19 C 5.937966 4.298585 4.646770 6.192796 12.977456 20 C 5.276772 3.572255 3.634028 5.083761 12.169655 21 C 5.816521 4.652982 3.797568 2.387915 9.959983 22 C 6.779131 5.883467 4.869249 1.343458 8.930067 23 C 8.504316 8.024969 6.843129 2.312873 7.792312 24 C 8.910698 8.072550 7.028160 1.347992 6.880270 25 C 10.333887 9.380048 8.391956 2.446205 5.404211 26 C 11.331107 10.548683 9.481589 3.731059 4.842222 27 C 12.651075 11.771172 10.749725 4.874946 3.516282 28 C 13.064507 11.958463 11.053403 5.079756 2.596638 29 C 12.215780 10.945998 10.139276 4.229033 3.519907 30 C 10.845725 9.624101 8.787256 2.841009 4.844685 31 C 14.469995 13.310960 12.437140 6.480905 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508630 33 H 2.151057 3.246012 2.139590 6.602005 14.043821 34 H 4.347460 4.251093 3.709612 5.831385 13.222837 35 H 6.819666 5.675312 6.109572 7.846250 14.432803 36 H 6.330602 4.816317 4.216475 2.561322 9.749123 37 H 9.220422 8.921123 7.688458 3.348636 7.728564 38 H 11.176126 10.608127 9.456461 4.089471 5.640437 39 H 13.446059 12.674665 11.605973 5.838179 3.496500 40 H 12.713813 11.289630 10.588949 4.865356 3.502268 41 H 10.255530 8.880364 8.148266 2.476047 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014385 43 H 3.994307 3.239519 2.082060 4.545996 11.826069 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302581 1.558108 0.000000 15 C 4.254048 3.828689 2.578863 1.575780 0.000000 16 C 4.418836 4.027704 3.610650 2.582374 1.401463 17 C 4.933917 5.037205 4.759590 3.858346 2.408793 18 C 5.341627 5.801809 5.148384 4.391793 2.816040 19 C 5.157154 5.619684 4.455705 3.861218 2.411498 20 C 4.620605 4.715938 3.184163 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545325 3.576389 2.582961 3.655180 23 C 8.876093 7.208451 5.654990 4.770616 5.906905 24 C 9.076191 7.634027 5.697126 4.821063 5.816155 25 C 10.439635 9.060371 7.015976 6.190125 7.090581 26 C 11.549868 10.031835 8.142266 7.333821 8.307704 27 C 12.816525 11.355728 9.378048 8.593676 9.503846 28 C 13.086123 11.800021 9.637585 8.875979 9.655246 29 C 12.122733 10.992062 8.711346 7.961909 8.634749 30 C 10.778944 9.620693 7.368786 6.586353 7.302846 31 C 14.460923 13.209716 11.011632 10.272426 11.010589 32 H 1.081240 3.138974 4.471065 5.330487 5.011763 33 H 3.155530 1.079764 2.867901 3.406311 4.212512 34 H 4.545949 3.785770 3.839035 2.805753 2.179528 35 H 6.139060 6.765145 6.222403 5.474939 3.899487 36 H 6.015258 5.294005 2.916864 2.195718 2.687376 37 H 9.699972 7.925375 6.568024 5.718726 6.870645 38 H 11.521530 9.866646 8.188852 7.384615 8.449245 39 H 13.681887 12.138964 10.259501 9.483178 10.437126 40 H 12.512426 11.531526 9.160110 8.450498 9.000635 41 H 10.077809 9.080616 6.732370 5.970402 6.563153 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542037 5.719385 6.143391 5.516845 4.321325 23 C 6.512390 7.710770 8.310953 7.843273 6.713805 24 C 6.611913 7.705107 8.076165 7.444840 6.350592 25 C 7.918781 8.923523 9.173244 8.481605 7.461714 26 C 9.048032 10.087881 10.429748 9.805869 8.779411 27 C 10.274814 11.252457 11.502930 10.835847 9.863519 28 C 10.512683 11.390271 11.470361 10.711896 9.817416 29 C 9.563389 10.378064 10.344823 9.517394 8.662216 30 C 8.235541 9.107340 9.143172 8.333484 7.411444 31 C 11.874545 12.704441 12.722680 11.945281 11.101855 32 H 5.081242 5.343058 5.606770 5.495141 5.187856 33 H 4.344337 5.495247 6.406945 6.274909 5.289100 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966819 4.889016 4.886688 3.923042 2.705329 37 H 7.373261 8.577144 9.254766 8.856243 7.742866 38 H 9.094049 10.200936 10.680321 10.143426 9.077570 39 H 11.157500 12.158793 12.469188 11.843722 10.861389 40 H 9.974438 10.692440 10.519209 9.629869 8.862711 41 H 7.566501 8.371300 8.294823 7.413898 6.528250 42 H 4.069331 5.030814 5.122388 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052310 4.755192 3.029167 2.516731 1.405228 27 C 7.250991 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358962 5.234857 4.283653 2.807575 29 C 6.491235 5.566515 4.981844 3.770189 2.428846 30 C 5.122772 4.178868 3.803518 2.488645 1.405704 31 C 8.826958 7.775736 6.642642 5.716692 4.240630 32 H 6.660445 7.865248 9.919531 10.075922 11.420021 33 H 4.680629 5.299903 6.649737 7.247983 8.695853 34 H 3.901139 4.643723 6.321588 6.648669 8.021568 35 H 6.056084 7.133769 9.250701 8.982384 10.017952 36 H 1.083879 2.089339 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943705 38 H 6.238696 4.872805 2.722865 2.752467 2.168749 39 H 8.187659 6.903824 5.070728 4.664786 3.412141 40 H 6.967703 6.204573 5.926643 4.637591 3.412105 41 H 4.488154 3.785042 4.076891 2.677504 2.150975 42 H 2.712822 3.905885 6.132445 5.934988 7.127305 43 H 2.765224 3.473871 5.222160 5.384252 6.697790 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431514 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560953 13.811467 14.033404 13.027229 11.697682 33 H 9.554619 10.907210 11.467413 10.768894 9.397697 34 H 9.037702 10.320416 10.698342 9.861108 8.512336 35 H 11.270609 12.297845 12.211712 11.069603 9.922732 36 H 6.274861 7.346707 7.334843 6.233892 4.933026 37 H 2.893757 4.230598 5.283441 5.316155 4.323856 38 H 1.084368 2.131809 3.392361 3.879229 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338677 9.488098 9.596274 8.567969 7.280282 43 H 7.717222 8.966756 9.322597 8.502571 7.175778 31 32 33 34 35 31 C 0.000000 32 H 15.394312 0.000000 33 H 12.888260 4.169710 0.000000 34 H 12.087711 5.279953 3.880092 0.000000 35 H 13.420572 6.260890 7.392816 4.274395 0.000000 36 H 8.653967 6.855796 5.464893 4.526469 5.862968 37 H 6.618840 10.758328 7.262219 7.075680 10.179817 38 H 4.588075 12.561610 9.286330 8.955185 11.550065 39 H 2.678282 14.695450 11.625197 11.135760 13.265562 40 H 2.681387 13.367445 11.395327 10.372407 11.185863 41 H 4.605842 10.951776 8.968511 7.956058 9.060847 42 H 10.920447 4.594640 3.848516 4.533210 6.157558 43 H 10.698625 5.142810 2.789339 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633235 2.222176 0.000000 39 H 8.349043 4.673286 2.454423 0.000000 40 H 6.552865 6.340792 4.963502 4.307965 0.000000 41 H 4.120335 4.806900 4.304907 4.963067 2.480752 42 H 2.699986 7.107932 8.515298 10.422622 8.900244 43 H 3.316404 6.056011 7.685263 9.791521 9.029227 41 42 43 41 H 0.000000 42 H 6.537740 0.000000 43 H 6.659532 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1878672936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000031 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2859 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3039. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3224 1000. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000091 -0.000000048 0.000000064 2 9 -0.000000607 0.000000197 0.000000191 3 9 -0.000000269 0.000000137 0.000000088 4 8 -0.000000225 0.000000050 -0.000000150 5 1 -0.000000062 0.000000122 -0.000000062 6 7 -0.000000524 0.000000390 -0.000000293 7 7 -0.000000432 0.000000407 -0.000000330 8 7 -0.000000375 0.000000202 -0.000000197 9 7 0.000000177 -0.000000315 0.000000145 10 7 0.000000901 -0.000000583 0.000000306 11 6 -0.000000555 0.000000368 -0.000000370 12 6 -0.000000325 0.000000215 -0.000000511 13 6 -0.000000221 0.000000181 -0.000000169 14 6 -0.000000213 0.000000152 -0.000000034 15 6 -0.000000181 0.000000148 0.000000182 16 6 -0.000000371 0.000000170 0.000000090 17 6 -0.000000588 -0.000000002 0.000000130 18 6 -0.000000674 0.000000019 0.000000105 19 6 -0.000000289 0.000000922 0.000000420 20 6 -0.000000289 -0.000000083 0.000000199 21 6 -0.000000090 0.000000000 0.000000069 22 6 0.000000097 0.000000035 -0.000000062 23 6 0.000000320 -0.000000015 -0.000000140 24 6 0.000000323 -0.000000189 -0.000000115 25 6 0.000000441 -0.000000313 0.000000081 26 6 0.000000612 -0.000000305 -0.000000096 27 6 0.000000718 -0.000000550 0.000000081 28 6 0.000000688 -0.000000443 0.000000163 29 6 0.000000554 -0.000000277 0.000000106 30 6 0.000000433 -0.000000374 0.000000141 31 6 0.000000740 -0.000000453 0.000000431 32 1 -0.000000668 0.000000465 -0.000000322 33 1 -0.000000287 0.000000313 -0.000000415 34 1 -0.000000363 0.000000182 0.000000036 35 1 -0.000000685 0.000000305 0.000000324 36 1 -0.000000059 -0.000000012 0.000000006 37 1 0.000000418 -0.000000062 -0.000000204 38 1 0.000000590 -0.000000241 0.000000004 39 1 0.000000800 -0.000000447 0.000000101 40 1 0.000000511 -0.000000372 0.000000323 41 1 0.000000298 -0.000000245 0.000000232 42 1 -0.000000215 0.000000177 -0.000000211 43 1 -0.000000143 0.000000169 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000922 RMS 0.000000346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000557 RMS 0.000000071 Search for a local minimum. Step number 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 DE= 1.55D-11 DEPred=-2.20D-12 R=-7.03D+00 Trust test=-7.03D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00098 0.00337 0.00421 0.00445 0.00858 Eigenvalues --- 0.01215 0.01469 0.01493 0.01623 0.01740 Eigenvalues --- 0.01762 0.01837 0.01956 0.01998 0.02017 Eigenvalues --- 0.02019 0.02058 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02173 0.02252 Eigenvalues --- 0.02310 0.02337 0.02415 0.02444 0.02457 Eigenvalues --- 0.02635 0.03846 0.04517 0.04619 0.04962 Eigenvalues --- 0.05506 0.06297 0.06335 0.07083 0.07680 Eigenvalues --- 0.07845 0.08018 0.09526 0.12678 0.13478 Eigenvalues --- 0.15211 0.15460 0.15777 0.15870 0.15995 Eigenvalues --- 0.15999 0.16006 0.16010 0.16027 0.16192 Eigenvalues --- 0.16290 0.17335 0.19042 0.19740 0.22039 Eigenvalues --- 0.22636 0.22820 0.23071 0.23300 0.23763 Eigenvalues --- 0.23957 0.24316 0.24446 0.24599 0.24917 Eigenvalues --- 0.25053 0.25161 0.25501 0.25783 0.26104 Eigenvalues --- 0.26442 0.28321 0.31230 0.32895 0.33714 Eigenvalues --- 0.34448 0.34763 0.35074 0.35153 0.35313 Eigenvalues --- 0.35377 0.35405 0.35463 0.35579 0.35670 Eigenvalues --- 0.35977 0.35996 0.36538 0.36789 0.39130 Eigenvalues --- 0.39390 0.39919 0.40477 0.41863 0.41975 Eigenvalues --- 0.42390 0.43360 0.44178 0.44379 0.45004 Eigenvalues --- 0.45104 0.45943 0.46180 0.46207 0.48320 Eigenvalues --- 0.49150 0.49773 0.50710 0.51024 0.51083 Eigenvalues --- 0.52380 0.53126 0.54415 0.54773 0.57127 Eigenvalues --- 0.58788 0.64774 1.25579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.58778415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.79989401D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 -0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54733 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 -0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 -0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 -0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 -0.00000 0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 -0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 -0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 -0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 -0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 -0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 -0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 -0.00000 0.00000 0.00000 0.00000 2.03707 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23377 A52 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 -0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09034 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00001 -0.00001 3.13372 D5 -2.91543 0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 -0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79791 0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 -0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 0.00000 0.00000 -2.39208 D23 -1.31320 0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 0.00000 0.00000 2.85475 D25 0.77999 -0.00000 0.00000 0.00000 0.00000 0.78000 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08721 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 -0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 -0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06636 0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 -0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 -0.00000 -0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00000 -0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 -0.00000 0.00000 -0.00000 -0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00001 0.00001 0.12321 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 0.00000 0.00000 0.00001 0.00001 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25802 0.00000 0.00000 0.00001 0.00001 2.25803 D50 -0.87746 0.00000 0.00000 0.00001 0.00001 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05728 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 -0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 -0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00000 -0.00000 0.06696 D72 -3.12472 0.00000 0.00000 -0.00001 -0.00001 -3.12473 D73 -3.08065 0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12687 -0.00000 0.00000 0.00001 0.00001 -3.12686 D78 0.00489 0.00000 0.00000 0.00001 0.00001 0.00490 D79 -3.08538 0.00000 0.00000 0.00008 0.00008 -3.08530 D80 0.05603 0.00000 0.00000 0.00007 0.00007 0.05610 D81 0.06653 0.00000 0.00000 0.00008 0.00008 0.06661 D82 -3.07524 0.00000 0.00000 0.00008 0.00008 -3.07517 D83 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 0.00000 0.00000 0.00001 0.00001 0.00746 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00250 D86 -3.13396 0.00000 0.00000 0.00001 0.00001 -3.13395 D87 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00001 -0.00001 3.13561 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.471054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176937 5.324439 7.730517 2 9 0 -0.345244 7.440267 1.384802 3 9 0 2.915210 10.183506 4.809112 4 8 0 2.686197 5.923075 5.016023 5 1 0 1.735559 5.738107 4.988317 6 7 0 5.237208 6.058929 1.638495 7 7 0 4.965545 8.136518 2.516597 8 7 0 4.761331 7.181324 3.468203 9 7 0 1.864873 7.709848 8.758799 10 7 0 -0.067451 9.173205 15.990915 11 6 0 5.246110 7.410392 1.445898 12 6 0 4.925240 5.954667 2.919466 13 6 0 4.394415 7.546028 4.821066 14 6 0 2.881231 7.326785 5.120911 15 6 0 1.987800 8.114023 4.088864 16 6 0 1.181343 7.416940 3.179028 17 6 0 0.431736 8.130427 2.250202 18 6 0 0.407747 9.530786 2.237839 19 6 0 1.238097 10.190921 3.119449 20 6 0 2.023816 9.509816 4.007006 21 6 0 2.526948 7.837114 6.468035 22 6 0 2.183634 7.112163 7.598608 23 6 0 1.746361 5.482864 9.371886 24 6 0 1.628274 6.826754 9.749378 25 6 0 1.266298 7.309691 11.096640 26 6 0 1.077216 6.425040 12.171957 27 6 0 0.734244 6.899690 13.431100 28 6 0 0.574096 8.280093 13.638618 29 6 0 0.763037 9.173585 12.570384 30 6 0 1.105522 8.688931 11.315385 31 6 0 0.220113 8.773627 14.936605 32 1 0 5.471150 7.870662 0.493749 33 1 0 4.806373 5.042270 3.484526 34 1 0 1.164846 6.335426 3.135091 35 1 0 -0.299267 10.040454 1.586027 36 1 0 2.527810 8.913273 6.597167 37 1 0 1.593126 4.604665 9.982460 38 1 0 1.200958 5.356298 12.036564 39 1 0 0.591077 6.210127 14.255397 40 1 0 0.639977 10.238918 12.730596 41 1 0 1.252113 9.372718 10.488026 42 1 0 4.647677 8.595000 4.955580 43 1 0 4.965719 6.936631 5.525708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148861 0.000000 3 F 5.717533 5.466426 0.000000 4 O 2.825984 4.967622 4.271596 0.000000 5 H 2.808130 4.495821 4.602746 0.968861 0.000000 6 N 6.856928 5.756407 5.697072 4.234833 4.856519 7 N 6.547449 5.474505 3.694544 4.042510 4.721714 8 N 5.319251 5.521296 3.770849 2.878388 3.680885 9 N 2.616281 7.702799 4.777261 4.227943 4.256879 10 N 9.385332 14.711179 11.616786 11.772603 11.666530 11 C 7.298455 5.591768 4.943123 4.638001 5.260155 12 C 5.576429 5.686844 5.049164 3.067550 3.808031 13 C 4.279903 5.855208 3.023984 2.364317 3.219637 14 C 3.363846 4.937765 2.873887 1.421071 1.963172 15 C 4.591207 3.634418 2.379413 2.479442 2.552962 16 C 5.107427 2.355898 3.649295 2.805489 2.529657 17 C 6.399464 1.352381 4.114705 4.195803 3.862697 18 C 7.140931 2.380112 3.650323 5.091681 4.869562 19 C 6.769491 3.616914 2.380698 4.889631 4.854657 20 C 5.604048 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852028 2.899712 2.407747 2.687321 22 C 1.792596 6.716715 4.213032 2.887256 2.983692 23 C 1.704285 8.485266 6.654408 4.477792 4.391007 24 C 2.575612 8.616107 6.109846 4.933608 4.885116 25 C 4.012639 9.845503 7.107091 6.396306 6.324690 26 C 4.706070 10.927799 8.468517 7.351747 7.246377 27 C 6.087646 12.106644 9.480441 8.693528 8.580938 28 C 6.797842 12.316919 9.330808 9.185078 9.090567 29 C 6.343449 11.373210 8.117212 8.445870 8.380695 30 C 5.031801 10.113375 6.916670 7.059069 7.009715 31 C 8.225191 13.628970 10.574376 10.612501 10.510918 32 H 8.349006 5.899970 5.523082 5.656856 6.221220 33 H 5.002199 6.057919 5.635897 2.759791 3.489337 34 H 4.812936 2.562139 4.546850 2.454067 2.029027 35 H 8.131859 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131307 2.227265 3.386206 3.646607 37 H 2.435192 9.258382 7.722365 5.253429 5.123129 38 H 4.415382 10.963289 8.858706 7.198276 7.078797 39 H 6.772994 12.963107 10.508170 9.478289 9.349407 40 H 7.177404 11.727324 8.241945 9.073486 9.022221 41 H 4.984748 9.442171 5.972716 6.625666 6.609911 42 H 4.949889 6.246049 2.355047 3.315154 4.079625 43 H 3.903543 6.753301 3.906443 2.546232 3.487001 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049653 6.982929 6.054685 0.000000 10 N 15.615060 14.420923 13.568458 7.627503 0.000000 11 C 1.365146 1.323772 2.092176 8.062317 15.585216 12 C 1.322529 2.219099 1.353759 6.822339 14.357880 13 C 3.612551 2.446517 1.448405 4.683071 12.137606 14 C 4.391504 3.432562 2.507465 3.796571 11.413193 15 C 4.559207 3.367417 2.991257 4.689004 12.124551 16 C 4.546150 3.908555 3.599368 5.629107 12.991859 17 C 5.268572 4.541633 4.596707 6.677770 13.789263 18 C 5.978018 4.774434 5.097790 6.925457 13.765929 19 C 5.937969 4.298590 4.646771 6.192805 12.977474 20 C 5.276775 3.572260 3.634030 5.083766 12.169666 21 C 5.816521 4.652984 3.797568 2.387915 9.959984 22 C 6.779127 5.883465 4.869245 1.343458 8.930067 23 C 8.504305 8.024962 6.843119 2.312873 7.792309 24 C 8.910689 8.072544 7.028152 1.347991 6.880269 25 C 10.333879 9.380043 8.391948 2.446205 5.404211 26 C 11.331081 10.548660 9.481561 3.731057 4.842222 27 C 12.651052 11.771153 10.749701 4.874944 3.516282 28 C 13.064499 11.958461 11.053397 5.079756 2.596639 29 C 12.215788 10.946013 10.139287 4.229036 3.519907 30 C 10.845734 9.624116 8.787269 2.841012 4.844685 31 C 14.469988 13.310959 12.437135 6.480906 1.163583 32 H 2.155817 2.101959 3.134710 9.018988 16.508631 33 H 2.151057 3.246012 2.139590 6.601996 14.043809 34 H 4.347457 4.251092 3.709610 5.831395 13.222850 35 H 6.819666 5.675313 6.109571 7.846265 14.432833 36 H 6.330604 4.816321 4.216477 2.561322 9.749126 37 H 9.220411 8.921116 7.688449 3.348636 7.728558 38 H 11.176084 10.608087 9.456415 4.089466 5.640437 39 H 13.446026 12.674635 11.605938 5.838177 3.496500 40 H 12.713833 11.289659 10.588973 4.865360 3.502268 41 H 10.255554 8.880397 8.148297 2.476053 5.662406 42 H 4.216902 2.501976 2.055162 4.794993 12.014382 43 H 3.994307 3.239518 2.082060 4.545986 11.826057 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370968 3.302581 1.558108 0.000000 15 C 4.254051 3.828689 2.578862 1.575779 0.000000 16 C 4.418837 4.027702 3.610649 2.582374 1.401463 17 C 4.933918 5.037203 4.759589 3.858346 2.408793 18 C 5.341629 5.801808 5.148383 4.391793 2.816040 19 C 5.157159 5.619685 4.455704 3.861219 2.411499 20 C 4.620610 4.715940 3.184163 2.596453 1.398656 21 C 5.726936 4.678435 2.506924 1.483474 2.455161 22 C 6.879210 5.545319 3.576384 2.582960 3.655184 23 C 8.876085 7.208439 5.654980 4.770614 5.906912 24 C 9.076185 7.634016 5.697117 4.821062 5.816161 25 C 10.439630 9.060360 7.015967 6.190125 7.090588 26 C 11.549845 10.031806 8.142237 7.333816 8.307720 27 C 12.816506 11.355702 9.378022 8.593673 9.503862 28 C 13.086119 11.800012 9.637578 8.875979 9.655255 29 C 12.122746 10.992069 8.711358 7.961913 8.634749 30 C 10.778957 9.620702 7.368801 6.586357 7.302845 31 C 14.460920 13.209708 11.011626 10.272426 11.010598 32 H 1.081240 3.138974 4.471065 5.330489 5.011767 33 H 3.155530 1.079764 2.867901 3.406309 4.212510 34 H 4.545948 3.785767 3.839034 2.805753 2.179528 35 H 6.139061 6.765144 6.222402 5.474939 3.899488 36 H 6.015261 5.294006 2.916865 2.195719 2.687377 37 H 9.699963 7.925363 6.568016 5.718725 6.870650 38 H 11.521491 9.866600 8.188803 7.384606 8.449266 39 H 13.681857 12.138927 10.259464 9.483172 10.437147 40 H 12.512450 11.531546 9.160137 8.450505 9.000629 41 H 10.077838 9.080641 6.732406 5.970410 6.563141 42 H 3.752238 3.345768 1.087464 2.180834 2.838570 43 H 4.116784 2.785388 1.092828 2.158975 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439802 1.400619 0.000000 19 C 2.775201 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578375 4.718693 5.025346 4.291221 3.017903 22 C 4.542043 5.719393 6.143399 5.516852 4.321329 23 C 6.512402 7.710785 8.310968 7.843283 6.713811 24 C 6.611925 7.705122 8.076180 7.444851 6.350599 25 C 7.918794 8.923541 9.173262 8.481619 7.461722 26 C 9.048065 10.087924 10.429792 9.805898 8.779426 27 C 10.274844 11.252498 11.502972 10.835877 9.863534 28 C 10.512697 11.390290 11.470383 10.711913 9.817426 29 C 9.563385 10.378058 10.344820 9.517395 8.662219 30 C 8.235533 9.107330 9.143164 8.333481 7.411445 31 C 11.874560 12.704461 12.722702 11.945299 11.101866 32 H 5.081244 5.343060 5.606774 5.495147 5.187863 33 H 4.344333 5.495245 6.406943 6.274909 5.289100 34 H 1.082532 2.131316 3.404201 3.856223 3.402179 35 H 3.407738 2.150278 1.088342 2.176582 3.396974 36 H 3.966819 4.889016 4.886689 3.923042 2.705329 37 H 7.373272 8.577159 9.254780 8.856254 7.742871 38 H 9.094096 10.200999 10.680382 10.143466 9.077588 39 H 11.157542 12.158851 12.469246 11.843761 10.861408 40 H 9.974421 10.692416 10.519189 9.629859 8.862709 41 H 7.566474 8.371264 8.294789 7.413877 6.528242 42 H 4.069329 5.030811 5.122385 4.188506 2.936210 43 H 4.478739 5.719361 6.189897 5.502331 4.193152 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549035 2.239575 1.400887 0.000000 25 C 4.826116 3.621706 2.557838 1.476269 0.000000 26 C 6.052305 4.755189 3.029167 2.516730 1.405228 27 C 7.250988 6.013639 4.416899 3.789418 2.429174 28 C 7.444939 6.358962 5.234855 4.283653 2.807575 29 C 6.491240 5.566517 4.981841 3.770189 2.428846 30 C 5.122777 4.178871 3.803516 2.488645 1.405704 31 C 8.826960 7.775737 6.642639 5.716691 4.240630 32 H 6.660447 7.865246 9.919524 10.075917 11.420017 33 H 4.680626 5.299895 6.649722 7.247970 8.695839 34 H 3.901141 4.643730 6.321600 6.648680 8.021580 35 H 6.056088 7.133779 9.250719 8.982403 10.017975 36 H 1.083879 2.089339 4.480785 3.885764 4.940461 37 H 4.865381 3.509844 1.080517 2.234557 2.943702 38 H 6.238687 4.872799 2.722865 2.752465 2.168749 39 H 8.187654 6.903821 5.070727 4.664785 3.412141 40 H 6.967710 6.204577 5.926640 4.637591 3.412105 41 H 4.488163 3.785047 4.076888 2.677505 2.150975 42 H 2.712822 3.905881 6.132437 5.934979 7.127297 43 H 2.765222 3.473862 5.222144 5.384236 6.697774 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560933 13.811449 14.033402 13.027243 11.697696 33 H 9.554587 10.907181 11.467400 10.768897 9.397702 34 H 9.037735 10.320446 10.698355 9.861102 8.512327 35 H 11.270662 12.297898 12.211740 11.069599 9.922724 36 H 6.274856 7.346703 7.334846 6.233900 4.933034 37 H 2.893756 4.230595 5.283435 5.316148 4.323850 38 H 1.084368 2.131810 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338646 9.488070 9.596269 8.567988 7.280302 43 H 7.717176 8.966715 9.322583 8.502585 7.175795 31 32 33 34 35 31 C 0.000000 32 H 15.394312 0.000000 33 H 12.888247 4.169710 0.000000 34 H 12.087724 5.279952 3.880087 0.000000 35 H 13.420601 6.260893 7.392814 4.274395 0.000000 36 H 8.653970 6.855800 5.464892 4.526470 5.862970 37 H 6.618834 10.758321 7.262204 7.075692 10.179835 38 H 4.588075 12.561575 9.286280 8.955234 11.550139 39 H 2.678282 14.695423 11.625157 11.135803 13.265634 40 H 2.681387 13.367472 11.395342 10.372388 11.185838 41 H 4.605842 10.951805 8.968532 7.956030 9.060808 42 H 10.920443 4.594640 3.848517 4.533207 6.157555 43 H 10.698613 5.142809 2.789341 4.530246 7.271511 36 37 38 39 40 36 H 0.000000 37 H 5.558593 0.000000 38 H 6.633224 2.222181 0.000000 39 H 8.349037 4.673285 2.454424 0.000000 40 H 6.552877 6.340784 4.963503 4.307965 0.000000 41 H 4.120350 4.806893 4.304906 4.963067 2.480752 42 H 2.699988 7.107924 8.515245 10.422582 8.900280 43 H 3.316404 6.055997 7.685189 9.791464 9.029261 41 42 43 41 H 0.000000 42 H 6.537787 0.000000 43 H 6.659579 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101345 0.0577629 0.0546149 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1876552978 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000067 0.000039 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 946 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2862 2613. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000189 -0.000000135 -0.000000242 2 9 -0.000000454 0.000000351 0.000000374 3 9 -0.000000092 0.000000258 0.000000243 4 8 -0.000000270 0.000000090 -0.000000158 5 1 -0.000000023 0.000000116 -0.000000039 6 7 -0.000000459 0.000000359 -0.000000434 7 7 -0.000000499 0.000000189 -0.000000218 8 7 -0.000000352 0.000000385 -0.000000219 9 7 0.000000197 -0.000000016 -0.000000077 10 7 0.000000891 -0.000000560 0.000000359 11 6 -0.000000564 0.000000466 -0.000000362 12 6 -0.000000384 0.000000337 -0.000000397 13 6 -0.000000238 0.000000072 -0.000000385 14 6 -0.000000004 0.000000255 -0.000000173 15 6 -0.000000344 0.000000010 0.000000086 16 6 -0.000000447 0.000000309 0.000000009 17 6 -0.000000467 0.000000349 0.000000148 18 6 -0.000000440 0.000000309 0.000000465 19 6 -0.000000618 -0.000000241 0.000000042 20 6 -0.000000636 0.000000203 -0.000000134 21 6 -0.000000063 0.000000046 -0.000000163 22 6 0.000000028 -0.000000006 0.000000067 23 6 0.000000285 -0.000000210 -0.000000023 24 6 0.000000320 -0.000000207 0.000000085 25 6 0.000000416 -0.000000265 0.000000117 26 6 0.000000564 -0.000000368 0.000000061 27 6 0.000000648 -0.000000373 0.000000202 28 6 0.000000664 -0.000000420 0.000000281 29 6 0.000000540 -0.000000340 0.000000288 30 6 0.000000440 -0.000000255 0.000000158 31 6 0.000000807 -0.000000561 0.000000166 32 1 -0.000000671 0.000000453 -0.000000314 33 1 -0.000000291 0.000000241 -0.000000383 34 1 -0.000000348 0.000000231 0.000000075 35 1 -0.000000524 0.000000149 0.000000502 36 1 -0.000000064 0.000000096 0.000000033 37 1 0.000000382 -0.000000260 -0.000000074 38 1 0.000000560 -0.000000331 -0.000000030 39 1 0.000000777 -0.000000442 0.000000060 40 1 0.000000549 -0.000000386 0.000000311 41 1 0.000000346 -0.000000218 0.000000167 42 1 -0.000000203 0.000000162 -0.000000180 43 1 -0.000000149 0.000000163 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000891 RMS 0.000000343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000066 Search for a local minimum. Step number 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 98 DE= -7.28D-12 DEPred=-1.47D-11 R= 4.95D-01 Trust test= 4.95D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00380 0.00402 0.00444 0.00874 Eigenvalues --- 0.01218 0.01471 0.01492 0.01622 0.01740 Eigenvalues --- 0.01763 0.01846 0.01960 0.02010 0.02019 Eigenvalues --- 0.02027 0.02058 0.02084 0.02089 0.02127 Eigenvalues --- 0.02135 0.02140 0.02161 0.02173 0.02253 Eigenvalues --- 0.02300 0.02338 0.02416 0.02444 0.02462 Eigenvalues --- 0.02638 0.03843 0.04525 0.04623 0.04965 Eigenvalues --- 0.05512 0.06350 0.06394 0.07115 0.07712 Eigenvalues --- 0.07863 0.08019 0.09549 0.12696 0.13120 Eigenvalues --- 0.15201 0.15509 0.15807 0.15873 0.15996 Eigenvalues --- 0.16003 0.16008 0.16012 0.16033 0.16189 Eigenvalues --- 0.16297 0.17274 0.19102 0.19862 0.22042 Eigenvalues --- 0.22710 0.22835 0.23118 0.23181 0.23754 Eigenvalues --- 0.23962 0.24319 0.24507 0.24599 0.24914 Eigenvalues --- 0.25051 0.25155 0.25534 0.25782 0.26067 Eigenvalues --- 0.26502 0.28312 0.31327 0.33058 0.33715 Eigenvalues --- 0.34451 0.34778 0.35072 0.35214 0.35334 Eigenvalues --- 0.35375 0.35405 0.35487 0.35576 0.35707 Eigenvalues --- 0.35964 0.35997 0.36488 0.36817 0.39197 Eigenvalues --- 0.39406 0.39918 0.40279 0.41895 0.42003 Eigenvalues --- 0.42044 0.43023 0.44176 0.44431 0.45037 Eigenvalues --- 0.45103 0.45928 0.46117 0.46193 0.48359 Eigenvalues --- 0.49210 0.49968 0.50710 0.50953 0.51509 Eigenvalues --- 0.52481 0.53318 0.54326 0.54813 0.56644 Eigenvalues --- 0.58834 0.64814 1.25552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.88851940D-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: 0.46226 0.53774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 -0.00000 0.00000 3.22063 R3 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 -0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 -0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 0.00000 -0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 0.00000 -0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 -0.00000 -0.00000 0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 -0.00000 0.00000 0.00000 2.55823 R12 2.73709 -0.00000 -0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 -0.00000 -0.00000 -0.00000 2.53877 R14 2.54733 0.00000 0.00000 -0.00000 0.00000 2.54733 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 -0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 -0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 -0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 -0.00000 0.00000 -0.00000 0.00000 2.97779 R22 2.80336 0.00000 -0.00000 0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 -0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 -0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 -0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 -0.00000 -0.00000 0.00000 0.00000 2.64679 R28 2.60652 -0.00000 -0.00000 0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 -0.00000 0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 0.00000 0.00000 -0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 -0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 -0.00000 0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 0.00000 -0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 -0.00000 0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 -0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 -0.00000 0.00000 -0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 -0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 0.00000 0.00000 -0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 -0.00000 0.00000 -0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 -0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 -0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 -0.00000 -0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 -0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 -0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 0.00000 0.00000 -0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 -0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 -0.00000 -0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 -0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 -0.00000 -0.00000 0.00000 -0.00000 1.94693 A23 1.95417 -0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 -0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 -0.00000 -0.00000 0.00000 0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 -0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 -0.00000 0.00000 0.00000 2.06835 A33 2.06609 -0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 0.00000 -0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 -0.00000 -0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 0.00000 2.15286 A39 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 0.00000 2.10255 A42 2.11809 -0.00000 -0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03707 -0.00000 -0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 -0.00000 -0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 -0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 -0.00000 -0.00000 0.00000 0.00000 1.94979 A50 2.09959 0.00000 -0.00000 -0.00000 -0.00000 2.09959 A51 2.23377 0.00000 0.00000 -0.00000 0.00000 2.23378 A52 1.99945 -0.00000 -0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 -0.00000 0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 -0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 -0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 -0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 -0.00000 0.00000 2.09194 A62 2.09972 -0.00000 -0.00000 0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 0.00000 -0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 -0.00000 0.00000 2.09250 A68 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 -0.00000 -0.00000 0.00000 -0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 -0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 -0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 -0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 -0.00000 0.00000 -0.00090 D4 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 -0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 -0.00000 -0.00000 0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 -0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 0.00000 0.00000 -0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 -0.00000 0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 -0.00000 0.00000 -0.00000 -0.02073 D20 1.79791 -0.00000 -0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 -0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39208 -0.00000 -0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 -0.00000 -0.00000 -0.00000 -0.00000 -1.31320 D24 2.85475 -0.00000 -0.00000 -0.00000 -0.00000 2.85474 D25 0.78000 -0.00000 -0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 -0.00000 -0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 -0.00000 -0.00000 -0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 -0.00000 0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 -0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 -0.00000 0.00000 -3.04393 D33 -3.06636 0.00000 0.00000 -0.00000 0.00000 -3.06636 D34 1.11342 0.00000 0.00000 -0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 -0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 0.00000 -3.08635 D38 1.13144 -0.00000 0.00000 -0.00000 0.00000 1.13145 D39 -0.04791 -0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12321 -0.00000 -0.00000 -0.00000 -0.00001 0.12320 D46 -3.01229 -0.00000 -0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 -0.00000 -0.00000 -0.00001 -1.91755 D48 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 -0.00000 -0.00000 -0.00001 2.25803 D50 -0.87746 -0.00000 -0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 -0.00000 0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 -0.00000 0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 -0.00000 0.00000 0.00000 -0.02052 D54 3.05728 0.00000 -0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 0.00000 -0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 -0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 -0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 -0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 -0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 -0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 0.00000 -0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 -0.00000 -0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 0.00000 0.00000 0.00000 0.00000 -3.12473 D73 -3.08065 -0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 -0.00000 0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 -0.00001 -0.00000 -0.00001 -3.12686 D78 0.00490 -0.00000 -0.00000 -0.00000 -0.00000 0.00490 D79 -3.08530 -0.00000 -0.00004 -0.00000 -0.00004 -3.08535 D80 0.05610 -0.00000 -0.00004 -0.00000 -0.00004 0.05606 D81 0.06661 -0.00000 -0.00004 -0.00000 -0.00004 0.06657 D82 -3.07517 -0.00000 -0.00004 -0.00000 -0.00004 -3.07521 D83 -3.13928 0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D84 0.00746 -0.00000 -0.00000 -0.00000 -0.00000 0.00746 D85 0.00250 0.00000 -0.00000 0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 -0.00000 0.00000 -0.00000 -3.13395 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 -0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 -0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D93 3.13561 0.00000 0.00000 -0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13889 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 -0.00000 0.00000 -0.00188 D99 0.00111 0.00000 -0.00000 0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.573777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176951 5.324438 7.730519 2 9 0 -0.345254 7.440248 1.384819 3 9 0 2.915204 10.183506 4.809109 4 8 0 2.686213 5.923074 5.016025 5 1 0 1.735577 5.738100 4.988322 6 7 0 5.237213 6.058941 1.638488 7 7 0 4.965536 8.136529 2.516589 8 7 0 4.761334 7.181333 3.468197 9 7 0 1.864878 7.709847 8.758799 10 7 0 -0.067460 9.173210 15.990910 11 6 0 5.246102 7.410403 1.445890 12 6 0 4.925252 5.954678 2.919461 13 6 0 4.394421 7.546036 4.821061 14 6 0 2.881240 7.326785 5.120911 15 6 0 1.987800 8.114017 4.088868 16 6 0 1.181341 7.416930 3.179037 17 6 0 0.431727 8.130412 2.250214 18 6 0 0.407729 9.530771 2.237851 19 6 0 1.238081 10.190911 3.119456 20 6 0 2.023808 9.509811 4.007009 21 6 0 2.526957 7.837113 6.468036 22 6 0 2.183644 7.112162 7.598609 23 6 0 1.746370 5.482863 9.371887 24 6 0 1.628278 6.826753 9.749377 25 6 0 1.266298 7.309691 11.096639 26 6 0 1.077167 6.425038 12.171945 27 6 0 0.734192 6.899688 13.431087 28 6 0 0.574091 8.280096 13.638615 29 6 0 0.763080 9.173590 12.570390 30 6 0 1.105566 8.688935 11.315393 31 6 0 0.220106 8.773632 14.936600 32 1 0 5.471133 7.870675 0.493738 33 1 0 4.806396 5.042280 3.484522 34 1 0 1.164850 6.335416 3.135101 35 1 0 -0.299292 10.040434 1.586044 36 1 0 2.527816 8.913273 6.597167 37 1 0 1.593139 4.604663 9.982462 38 1 0 1.200869 5.356291 12.036545 39 1 0 0.590987 6.210124 14.255375 40 1 0 0.640056 10.238926 12.730610 41 1 0 1.252194 9.372723 10.488042 42 1 0 4.647679 8.595009 4.955575 43 1 0 4.965731 6.936642 5.525701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148852 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967622 4.271596 0.000000 5 H 2.808126 4.495820 4.602746 0.968861 0.000000 6 N 6.856934 5.756414 5.697070 4.234834 4.856520 7 N 6.547451 5.474504 3.694540 4.042508 4.721711 8 N 5.319256 5.521299 3.770846 2.878388 3.680884 9 N 2.616281 7.702789 4.777261 4.227944 4.256877 10 N 9.385333 14.711160 11.616783 11.772604 11.666527 11 C 7.298459 5.591769 4.943119 4.638000 5.260153 12 C 5.576436 5.686851 5.049163 3.067552 3.808033 13 C 4.279908 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591203 3.634418 2.379413 2.479442 2.552962 16 C 5.107421 2.355898 3.649295 2.805489 2.529656 17 C 6.399457 1.352381 4.114705 4.195803 3.862696 18 C 7.140923 2.380112 3.650323 5.091681 4.869561 19 C 6.769486 3.616914 2.380698 4.889632 4.854656 20 C 5.604045 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687321 22 C 1.792596 6.716707 4.213032 2.887256 2.983690 23 C 1.704285 8.485252 6.654409 4.477792 4.391002 24 C 2.575613 8.616092 6.109846 4.933608 4.885113 25 C 4.012640 9.845486 7.107091 6.396307 6.324686 26 C 4.706072 10.927764 8.468520 7.351748 7.246367 27 C 6.087647 12.106610 9.480442 8.693529 8.580929 28 C 6.797843 12.316901 9.330807 9.185079 9.090564 29 C 6.343450 11.373209 8.117208 8.445871 8.380698 30 C 5.031801 10.113377 6.916666 7.059070 7.009719 31 C 8.225192 13.628952 10.574374 10.612501 10.510915 32 H 8.349009 5.899970 5.523077 5.656854 6.221217 33 H 5.002208 6.057929 5.635898 2.759796 3.489342 34 H 4.812929 2.562139 4.546849 2.454067 2.029025 35 H 8.131849 2.608366 4.554295 6.134384 5.850322 36 H 3.779858 6.131305 2.227266 3.386206 3.646607 37 H 2.435192 9.258368 7.722365 5.253429 5.123124 38 H 4.415383 10.963241 8.858712 7.198277 7.078781 39 H 6.772996 12.963062 10.508173 9.478289 9.349394 40 H 7.177405 11.727336 8.241938 9.073487 9.022229 41 H 4.984749 9.442191 5.972709 6.625667 6.609922 42 H 4.949893 6.246051 2.355046 3.315154 4.079625 43 H 3.903551 6.753302 3.906442 2.546231 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982930 6.054688 0.000000 10 N 15.615065 14.420925 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822344 14.357886 13 C 3.612551 2.446517 1.448404 4.683076 12.137611 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559209 3.367414 2.991258 4.688999 12.124544 16 C 4.546155 3.908553 3.599370 5.629100 12.991848 17 C 5.268577 4.541631 4.596709 6.677760 13.789248 18 C 5.978023 4.774432 5.097792 6.925447 13.765911 19 C 5.937971 4.298587 4.646772 6.192798 12.977460 20 C 5.276776 3.572256 3.634030 5.083762 12.169658 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779130 5.883466 4.869248 1.343458 8.930067 23 C 8.504311 8.024966 6.843125 2.312873 7.792311 24 C 8.910695 8.072548 7.028158 1.347992 6.880270 25 C 10.333884 9.380047 8.391954 2.446205 5.404211 26 C 11.331096 10.548674 9.481577 3.731058 4.842222 27 C 12.651065 11.771165 10.749715 4.874945 3.516282 28 C 13.064505 11.958464 11.053402 5.079756 2.596639 29 C 12.215785 10.946006 10.139283 4.229035 3.519908 30 C 10.845730 9.624109 8.787263 2.841011 4.844685 31 C 14.469993 13.310961 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508632 33 H 2.151057 3.246012 2.139590 6.602002 14.043817 34 H 4.347463 4.251091 3.709613 5.831387 13.222839 35 H 6.819672 5.675313 6.109574 7.846253 14.432809 36 H 6.330603 4.816318 4.216476 2.561323 9.749125 37 H 9.220418 8.921120 7.688455 3.348636 7.728561 38 H 11.176108 10.608110 9.456441 4.089469 5.640437 39 H 13.446045 12.674653 11.605958 5.838178 3.496500 40 H 12.713823 11.289644 10.588961 4.865358 3.502268 41 H 10.255542 8.880380 8.148281 2.476049 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014386 43 H 3.994307 3.239519 2.082060 4.545993 11.826066 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254050 3.828692 2.578863 1.575779 0.000000 16 C 4.418837 4.027707 3.610650 2.582374 1.401463 17 C 4.933919 5.037209 4.759590 3.858346 2.408793 18 C 5.341630 5.801814 5.148384 4.391793 2.816040 19 C 5.157158 5.619689 4.455705 3.861219 2.411499 20 C 4.620608 4.715942 3.184164 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576388 2.582961 3.655181 23 C 8.876090 7.208447 5.654986 4.770615 5.906906 24 C 9.076189 7.634023 5.697123 4.821062 5.816156 25 C 10.439633 9.060367 7.015974 6.190125 7.090582 26 C 11.549859 10.031823 8.142254 7.333819 8.307709 27 C 12.816518 11.355717 9.378038 8.593675 9.503851 28 C 13.086122 11.800018 9.637584 8.875979 9.655248 29 C 12.122740 10.992066 8.711353 7.961911 8.634747 30 C 10.778950 9.620698 7.368794 6.586355 7.302844 31 C 14.460923 13.209714 11.011631 10.272426 11.010591 32 H 1.081240 3.138974 4.471065 5.330487 5.011764 33 H 3.155530 1.079764 2.867901 3.406312 4.212515 34 H 4.545949 3.785774 3.839035 2.805753 2.179528 35 H 6.139063 6.765150 6.222403 5.474939 3.899488 36 H 6.015259 5.294006 2.916865 2.195718 2.687375 37 H 9.699968 7.925371 6.568022 5.718726 6.870645 38 H 11.521513 9.866627 8.188832 7.384611 8.449253 39 H 13.681874 12.138948 10.259486 9.483176 10.437134 40 H 12.512438 11.531536 9.160124 8.450501 9.000630 41 H 10.077823 9.080628 6.732388 5.970406 6.563146 42 H 3.752238 3.345767 1.087464 2.180834 2.838571 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775201 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291219 3.017902 22 C 4.542038 5.719386 6.143392 5.516846 4.321326 23 C 6.512393 7.710774 8.310956 7.843275 6.713806 24 C 6.611916 7.705110 8.076168 7.444842 6.350594 25 C 7.918784 8.923527 9.173248 8.481608 7.461716 26 C 9.048044 10.087896 10.429763 9.805879 8.779416 27 C 10.274824 11.252471 11.502944 10.835857 9.863524 28 C 10.512686 11.390275 11.470366 10.711900 9.817419 29 C 9.563384 10.378057 10.344817 9.517391 8.662216 30 C 8.235534 9.107331 9.143164 8.333479 7.411443 31 C 11.874548 12.704445 12.722685 11.945286 11.101859 32 H 5.081243 5.343059 5.606773 5.495145 5.187860 33 H 4.344342 5.495253 6.406950 6.274914 5.289104 34 H 1.082532 2.131316 3.404201 3.856223 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373263 8.577147 9.254769 8.856246 7.742867 38 H 9.094067 10.200961 10.680345 10.143442 9.077577 39 H 11.157516 12.158815 12.469209 11.843737 10.861396 40 H 9.974427 10.692424 10.519195 9.629861 8.862708 41 H 7.566485 8.371280 8.294803 7.413885 6.528244 42 H 4.069331 5.030813 5.122387 4.188508 2.936211 43 H 4.478740 5.719361 6.189898 5.502332 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549035 2.239575 1.400887 0.000000 25 C 4.826117 3.621706 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416900 3.789419 2.429174 28 C 7.444939 6.358962 5.234856 4.283653 2.807575 29 C 6.491237 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775737 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919527 10.075920 11.420019 33 H 4.680629 5.299901 6.649732 7.247978 8.695848 34 H 3.901139 4.643724 6.321590 6.648671 8.021570 35 H 6.056084 7.133771 9.250705 8.982388 10.017957 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238692 4.872803 2.722865 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967706 6.204575 5.926642 4.637591 3.412105 41 H 4.488158 3.785044 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132443 5.934986 7.127303 43 H 2.765223 3.473868 5.222155 5.384246 6.697785 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560944 13.811460 14.033404 13.027236 11.697689 33 H 9.554605 10.907198 11.467408 10.768896 9.397700 34 H 9.037714 10.320426 10.698344 9.861102 8.512329 35 H 11.270627 12.297863 12.211718 11.069594 9.922722 36 H 6.274859 7.346706 7.334845 6.233896 4.933030 37 H 2.893757 4.230597 5.283438 5.316152 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338665 9.488087 9.596274 8.567980 7.280293 43 H 7.717203 8.966739 9.322593 8.502580 7.175788 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888255 4.169710 0.000000 34 H 12.087713 5.279952 3.880097 0.000000 35 H 13.420578 6.260894 7.392822 4.274395 0.000000 36 H 8.653969 6.855797 5.464894 4.526469 5.862967 37 H 6.618837 10.758324 7.262214 7.075683 10.179820 38 H 4.588075 12.561595 9.286308 8.955204 11.550093 39 H 2.678282 14.695438 11.625180 11.135776 13.265588 40 H 2.681387 13.367458 11.395335 10.372395 11.185845 41 H 4.605843 10.951790 8.968522 7.956042 9.060823 42 H 10.920447 4.594641 3.848516 4.533209 6.157557 43 H 10.698622 5.142810 2.789338 4.530247 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633230 2.222179 0.000000 39 H 8.349041 4.673286 2.454423 0.000000 40 H 6.552871 6.340789 4.963502 4.307965 0.000000 41 H 4.120342 4.806896 4.304907 4.963067 2.480752 42 H 2.699987 7.107930 8.515276 10.422606 8.900262 43 H 3.316404 6.056007 7.685231 9.791498 9.029244 41 42 43 41 H 0.000000 42 H 6.537763 0.000000 43 H 6.659555 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877523533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000036 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3390. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2044 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3390. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2921 287. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000174 -0.000000061 -0.000000243 2 9 -0.000000535 0.000000287 0.000000285 3 9 -0.000000328 0.000000102 0.000000025 4 8 -0.000000144 0.000000127 -0.000000155 5 1 -0.000000157 0.000000099 -0.000000058 6 7 -0.000000500 0.000000361 -0.000000415 7 7 -0.000000469 0.000000299 -0.000000244 8 7 -0.000000334 0.000000274 -0.000000313 9 7 0.000000202 -0.000000025 -0.000000040 10 7 0.000000885 -0.000000568 0.000000350 11 6 -0.000000561 0.000000433 -0.000000315 12 6 -0.000000378 0.000000318 -0.000000344 13 6 -0.000000214 0.000000170 -0.000000263 14 6 -0.000000160 0.000000126 -0.000000086 15 6 -0.000000369 0.000000237 -0.000000031 16 6 -0.000000387 0.000000219 0.000000087 17 6 -0.000000471 0.000000275 0.000000226 18 6 -0.000000457 0.000000319 0.000000374 19 6 -0.000000483 -0.000000171 0.000000219 20 6 -0.000000367 0.000000285 0.000000105 21 6 -0.000000038 0.000000044 -0.000000073 22 6 0.000000081 -0.000000030 -0.000000036 23 6 0.000000300 -0.000000214 -0.000000038 24 6 0.000000295 -0.000000171 0.000000093 25 6 0.000000435 -0.000000237 0.000000083 26 6 0.000000555 -0.000000334 0.000000117 27 6 0.000000676 -0.000000318 0.000000141 28 6 0.000000667 -0.000000409 0.000000228 29 6 0.000000523 -0.000000413 0.000000313 30 6 0.000000410 -0.000000234 0.000000204 31 6 0.000000833 -0.000000566 0.000000121 32 1 -0.000000666 0.000000450 -0.000000326 33 1 -0.000000286 0.000000257 -0.000000419 34 1 -0.000000351 0.000000195 0.000000033 35 1 -0.000000585 0.000000216 0.000000419 36 1 -0.000000068 0.000000038 0.000000048 37 1 0.000000379 -0.000000269 -0.000000057 38 1 0.000000589 -0.000000362 -0.000000043 39 1 0.000000793 -0.000000462 0.000000068 40 1 0.000000535 -0.000000390 0.000000298 41 1 0.000000327 -0.000000222 0.000000174 42 1 -0.000000229 0.000000174 -0.000000193 43 1 -0.000000122 0.000000149 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000885 RMS 0.000000335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000036 Search for a local minimum. Step number 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= 9.55D-12 DEPred=-1.57D-11 R=-6.07D-01 Trust test=-6.07D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00368 0.00416 0.00450 0.00862 Eigenvalues --- 0.01215 0.01470 0.01491 0.01622 0.01740 Eigenvalues --- 0.01762 0.01841 0.01959 0.02000 0.02017 Eigenvalues --- 0.02019 0.02057 0.02083 0.02089 0.02127 Eigenvalues --- 0.02137 0.02141 0.02161 0.02173 0.02253 Eigenvalues --- 0.02312 0.02342 0.02415 0.02445 0.02460 Eigenvalues --- 0.02640 0.03852 0.04524 0.04623 0.04964 Eigenvalues --- 0.05517 0.06294 0.06369 0.07096 0.07720 Eigenvalues --- 0.07846 0.08019 0.09523 0.12709 0.13129 Eigenvalues --- 0.15279 0.15494 0.15766 0.15872 0.15995 Eigenvalues --- 0.16000 0.16007 0.16011 0.16027 0.16194 Eigenvalues --- 0.16301 0.17325 0.19137 0.19850 0.22036 Eigenvalues --- 0.22628 0.22818 0.23059 0.23224 0.23749 Eigenvalues --- 0.23958 0.24318 0.24466 0.24604 0.24919 Eigenvalues --- 0.25052 0.25168 0.25541 0.25782 0.26085 Eigenvalues --- 0.26474 0.28318 0.31224 0.32991 0.33708 Eigenvalues --- 0.34452 0.34752 0.35077 0.35205 0.35322 Eigenvalues --- 0.35385 0.35406 0.35492 0.35575 0.35706 Eigenvalues --- 0.35953 0.36005 0.36450 0.36823 0.39158 Eigenvalues --- 0.39413 0.39922 0.40442 0.41937 0.41992 Eigenvalues --- 0.42211 0.43122 0.44199 0.44335 0.44983 Eigenvalues --- 0.45108 0.45924 0.46121 0.46199 0.48414 Eigenvalues --- 0.49288 0.49944 0.50697 0.51059 0.51249 Eigenvalues --- 0.52427 0.53338 0.54330 0.54838 0.56673 Eigenvalues --- 0.58777 0.64771 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-7.50163690D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.48164249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 -0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54733 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 -0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 -0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 0.00000 0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 -0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09034 0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13373 -0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 -0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 -0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 -0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00000 0.00000 1.79790 D21 -0.31734 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12487 0.00000 0.00000 0.00000 0.00000 1.12487 D31 -0.97854 0.00000 0.00000 0.00000 0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 0.00000 0.00000 0.00000 0.00000 -3.06636 D34 1.11342 0.00000 0.00000 0.00000 0.00000 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 0.00000 0.00000 -0.98294 D37 -3.08635 0.00000 0.00000 0.00000 0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 0.00000 0.00000 1.13145 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 0.00000 0.00000 0.00000 0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 0.00000 0.00000 0.00000 0.00000 -1.91755 D48 1.23014 0.00000 0.00000 0.00000 0.00000 1.23014 D49 2.25803 -0.00000 0.00000 0.00000 0.00000 2.25803 D50 -0.87746 -0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05728 D55 0.05675 0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 -0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 0.00000 0.00000 0.00000 0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00000 -0.00000 -3.12686 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00490 D79 -3.08535 -0.00000 0.00000 -0.00000 -0.00000 -3.08535 D80 0.05606 -0.00000 0.00000 -0.00000 -0.00000 0.05606 D81 0.06657 -0.00000 0.00000 -0.00000 -0.00000 0.06657 D82 -3.07521 0.00000 0.00000 -0.00000 -0.00000 -3.07521 D83 -3.13928 -0.00000 0.00000 -0.00000 -0.00000 -3.13928 D84 0.00746 -0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D87 3.13950 -0.00000 0.00000 0.00000 0.00000 3.13950 D88 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 -0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.851603D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176953 5.324438 7.730520 2 9 0 -0.345254 7.440247 1.384819 3 9 0 2.915204 10.183506 4.809108 4 8 0 2.686213 5.923073 5.016025 5 1 0 1.735577 5.738100 4.988323 6 7 0 5.237212 6.058943 1.638487 7 7 0 4.965536 8.136530 2.516589 8 7 0 4.761334 7.181334 3.468196 9 7 0 1.864878 7.709847 8.758799 10 7 0 -0.067460 9.173212 15.990909 11 6 0 5.246102 7.410405 1.445890 12 6 0 4.925251 5.954679 2.919459 13 6 0 4.394421 7.546036 4.821061 14 6 0 2.881240 7.326785 5.120912 15 6 0 1.987800 8.114017 4.088868 16 6 0 1.181341 7.416930 3.179038 17 6 0 0.431727 8.130411 2.250214 18 6 0 0.407729 9.530770 2.237851 19 6 0 1.238081 10.190910 3.119456 20 6 0 2.023809 9.509811 4.007009 21 6 0 2.526957 7.837113 6.468036 22 6 0 2.183644 7.112162 7.598609 23 6 0 1.746371 5.482862 9.371887 24 6 0 1.628278 6.826752 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077164 6.425037 12.171945 27 6 0 0.734190 6.899689 13.431087 28 6 0 0.574091 8.280097 13.638615 29 6 0 0.763082 9.173591 12.570391 30 6 0 1.105568 8.688935 11.315393 31 6 0 0.220105 8.773633 14.936600 32 1 0 5.471132 7.870677 0.493738 33 1 0 4.806395 5.042281 3.484520 34 1 0 1.164850 6.335415 3.135102 35 1 0 -0.299292 10.040433 1.586044 36 1 0 2.527816 8.913272 6.597167 37 1 0 1.593141 4.604662 9.982463 38 1 0 1.200865 5.356291 12.036545 39 1 0 0.590982 6.210124 14.255375 40 1 0 0.640059 10.238926 12.730610 41 1 0 1.252197 9.372723 10.488043 42 1 0 4.647679 8.595009 4.955575 43 1 0 4.965731 6.936641 5.525700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148852 0.000000 3 F 5.717535 5.466426 0.000000 4 O 2.825985 4.967621 4.271596 0.000000 5 H 2.808126 4.495821 4.602746 0.968861 0.000000 6 N 6.856934 5.756412 5.697068 4.234834 4.856521 7 N 6.547452 5.474505 3.694538 4.042509 4.721712 8 N 5.319256 5.521299 3.770845 2.878388 3.680885 9 N 2.616281 7.702788 4.777262 4.227944 4.256876 10 N 9.385334 14.711159 11.616784 11.772604 11.666526 11 C 7.298459 5.591769 4.943117 4.638001 5.260154 12 C 5.576437 5.686849 5.049162 3.067552 3.808034 13 C 4.279908 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591204 3.634418 2.379413 2.479442 2.552962 16 C 5.107421 2.355898 3.649295 2.805489 2.529656 17 C 6.399457 1.352381 4.114705 4.195803 3.862696 18 C 7.140924 2.380112 3.650323 5.091681 4.869561 19 C 6.769486 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899714 2.407747 2.687320 22 C 1.792596 6.716707 4.213033 2.887256 2.983689 23 C 1.704285 8.485252 6.654410 4.477793 4.391002 24 C 2.575613 8.616092 6.109848 4.933609 4.885112 25 C 4.012640 9.845486 7.107092 6.396307 6.324686 26 C 4.706072 10.927764 8.468521 7.351749 7.246366 27 C 6.087648 12.106609 9.480443 8.693529 8.580928 28 C 6.797843 12.316901 9.330807 9.185079 9.090564 29 C 6.343450 11.373210 8.117208 8.445871 8.380698 30 C 5.031801 10.113378 6.916666 7.059070 7.009719 31 C 8.225192 13.628951 10.574374 10.612501 10.510914 32 H 8.349009 5.899970 5.523075 5.656855 6.221218 33 H 5.002208 6.057927 5.635897 2.759796 3.489342 34 H 4.812929 2.562139 4.546849 2.454067 2.029025 35 H 8.131850 2.608366 4.554294 6.134384 5.850322 36 H 3.779858 6.131305 2.227267 3.386206 3.646607 37 H 2.435192 9.258369 7.722367 5.253430 5.123124 38 H 4.415384 10.963239 8.858714 7.198278 7.078780 39 H 6.772996 12.963061 10.508174 9.478290 9.349393 40 H 7.177405 11.727336 8.241939 9.073487 9.022228 41 H 4.984749 9.442192 5.972709 6.625667 6.609921 42 H 4.949893 6.246052 2.355047 3.315153 4.079625 43 H 3.903551 6.753301 3.906443 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982930 6.054689 0.000000 10 N 15.615065 14.420924 13.568462 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062319 15.585218 12 C 1.322529 2.219099 1.353759 6.822344 14.357887 13 C 3.612551 2.446517 1.448404 4.683076 12.137611 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559208 3.367414 2.991257 4.688999 12.124544 16 C 4.546154 3.908553 3.599370 5.629100 12.991847 17 C 5.268575 4.541631 4.596708 6.677760 13.789247 18 C 5.978020 4.774432 5.097791 6.925447 13.765910 19 C 5.937969 4.298586 4.646771 6.192798 12.977460 20 C 5.276775 3.572255 3.634029 5.083762 12.169658 21 C 5.816521 4.652983 3.797568 2.387915 9.959984 22 C 6.779130 5.883466 4.869248 1.343458 8.930067 23 C 8.504312 8.024966 6.843126 2.312873 7.792311 24 C 8.910695 8.072548 7.028158 1.347992 6.880270 25 C 10.333885 9.380047 8.391954 2.446206 5.404211 26 C 11.331098 10.548675 9.481579 3.731058 4.842222 27 C 12.651067 11.771165 10.749717 4.874945 3.516282 28 C 13.064505 11.958464 11.053402 5.079756 2.596638 29 C 12.215785 10.946005 10.139282 4.229035 3.519907 30 C 10.845730 9.624108 8.787263 2.841011 4.844685 31 C 14.469994 13.310960 12.437140 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508631 33 H 2.151057 3.246012 2.139590 6.602003 14.043818 34 H 4.347462 4.251092 3.709613 5.831387 13.222838 35 H 6.819670 5.675312 6.109573 7.846253 14.432809 36 H 6.330603 4.816318 4.216476 2.561323 9.749124 37 H 9.220419 8.921121 7.688456 3.348636 7.728562 38 H 11.176110 10.608112 9.456443 4.089469 5.640437 39 H 13.446047 12.674654 11.605960 5.838178 3.496500 40 H 12.713822 11.289643 10.588961 4.865358 3.502268 41 H 10.255541 8.880378 8.148280 2.476049 5.662406 42 H 4.216902 2.501977 2.055162 4.794998 12.014385 43 H 3.994307 3.239519 2.082060 4.545994 11.826067 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302582 1.558108 0.000000 15 C 4.254049 3.828691 2.578863 1.575779 0.000000 16 C 4.418837 4.027706 3.610650 2.582374 1.401463 17 C 4.933918 5.037208 4.759590 3.858346 2.408793 18 C 5.341628 5.801812 5.148384 4.391793 2.816040 19 C 5.157156 5.619686 4.455705 3.861218 2.411498 20 C 4.620607 4.715940 3.184164 2.596453 1.398656 21 C 5.726935 4.678436 2.506925 1.483474 2.455159 22 C 6.879212 5.545324 3.576388 2.582961 3.655181 23 C 8.876090 7.208448 5.654987 4.770616 5.906907 24 C 9.076189 7.634024 5.697124 4.821063 5.816156 25 C 10.439634 9.060368 7.015974 6.190125 7.090583 26 C 11.549860 10.031824 8.142256 7.333820 8.307710 27 C 12.816519 11.355719 9.378039 8.593675 9.503851 28 C 13.086122 11.800019 9.637584 8.875979 9.655248 29 C 12.122740 10.992066 8.711353 7.961911 8.634747 30 C 10.778950 9.620699 7.368794 6.586355 7.302844 31 C 14.460923 13.209714 11.011631 10.272426 11.010591 32 H 1.081240 3.138974 4.471065 5.330487 5.011764 33 H 3.155530 1.079764 2.867901 3.406312 4.212514 34 H 4.545950 3.785773 3.839035 2.805753 2.179528 35 H 6.139062 6.765148 6.222403 5.474939 3.899487 36 H 6.015259 5.294006 2.916865 2.195718 2.687375 37 H 9.699969 7.925372 6.568022 5.718726 6.870646 38 H 11.521515 9.866629 8.188833 7.384612 8.449253 39 H 13.681876 12.138950 10.259488 9.483176 10.437134 40 H 12.512437 11.531536 9.160123 8.450501 9.000630 41 H 10.077822 9.080628 6.732387 5.970405 6.563146 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785387 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578372 4.718691 5.025343 4.291218 3.017902 22 C 4.542038 5.719386 6.143393 5.516846 4.321326 23 C 6.512393 7.710774 8.310957 7.843276 6.713807 24 C 6.611916 7.705110 8.076168 7.444842 6.350594 25 C 7.918784 8.923527 9.173248 8.481609 7.461717 26 C 9.048044 10.087896 10.429763 9.805879 8.779416 27 C 10.274824 11.252471 11.502944 10.835857 9.863524 28 C 10.512686 11.390274 11.470366 10.711900 9.817419 29 C 9.563384 10.378057 10.344817 9.517391 8.662216 30 C 8.235534 9.107332 9.143164 8.333480 7.411443 31 C 11.874548 12.704444 12.722684 11.945286 11.101858 32 H 5.081243 5.343059 5.606771 5.495143 5.187858 33 H 4.344340 5.495251 6.406948 6.274912 5.289102 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407737 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373264 8.577148 9.254770 8.856246 7.742868 38 H 9.094067 10.200960 10.680344 10.143442 9.077577 39 H 11.157516 12.158814 12.469209 11.843736 10.861396 40 H 9.974427 10.692425 10.519195 9.629861 8.862708 41 H 7.566486 8.371280 8.294804 7.413886 6.528244 42 H 4.069331 5.030814 5.122387 4.188508 2.936212 43 H 4.478740 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052308 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358963 5.234857 4.283653 2.807575 29 C 6.491237 5.566516 4.981843 3.770189 2.428846 30 C 5.122775 4.178869 3.803517 2.488645 1.405704 31 C 8.826959 7.775736 6.642641 5.716692 4.240630 32 H 6.660445 7.865247 9.919528 10.075920 11.420020 33 H 4.680629 5.299901 6.649733 7.247979 8.695849 34 H 3.901139 4.643724 6.321590 6.648671 8.021570 35 H 6.056084 7.133771 9.250705 8.982388 10.017957 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234558 2.943704 38 H 6.238693 4.872804 2.722866 2.752467 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967706 6.204575 5.926642 4.637591 3.412105 41 H 4.488158 3.785044 4.076889 2.677504 2.150975 42 H 2.712823 3.905884 6.132443 5.934986 7.127303 43 H 2.765224 3.473869 5.222155 5.384247 6.697785 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560945 13.811461 14.033404 13.027235 11.697688 33 H 9.554608 10.907200 11.467410 10.768897 9.397701 34 H 9.037713 10.320426 10.698344 9.861102 8.512328 35 H 11.270627 12.297862 12.211718 11.069595 9.922723 36 H 6.274859 7.346706 7.334845 6.233896 4.933030 37 H 2.893757 4.230597 5.283439 5.316152 4.323854 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338666 9.488088 9.596274 8.567979 7.280292 43 H 7.717205 8.966741 9.322594 8.502580 7.175788 31 32 33 34 35 31 C 0.000000 32 H 15.394313 0.000000 33 H 12.888257 4.169710 0.000000 34 H 12.087713 5.279953 3.880095 0.000000 35 H 13.420577 6.260892 7.392820 4.274395 0.000000 36 H 8.653969 6.855797 5.464894 4.526469 5.862967 37 H 6.618838 10.758325 7.262215 7.075683 10.179821 38 H 4.588075 12.561597 9.286311 8.955203 11.550092 39 H 2.678282 14.695440 11.625183 11.135775 13.265587 40 H 2.681387 13.367457 11.395335 10.372395 11.185845 41 H 4.605842 10.951789 8.968521 7.956042 9.060824 42 H 10.920447 4.594641 3.848516 4.533209 6.157558 43 H 10.698623 5.142810 2.789338 4.530246 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633231 2.222179 0.000000 39 H 8.349041 4.673287 2.454423 0.000000 40 H 6.552871 6.340789 4.963502 4.307965 0.000000 41 H 4.120341 4.806897 4.304907 4.963067 2.480752 42 H 2.699987 7.107930 8.515278 10.422607 8.900261 43 H 3.316404 6.056007 7.685234 9.791500 9.029244 41 42 43 41 H 0.000000 42 H 6.537762 0.000000 43 H 6.659554 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101342 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877644543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3427 2718. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3211 1095. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 1 cycles NFock= 1 Conv=0.76D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000140 -0.000000075 -0.000000157 2 9 -0.000000577 0.000000245 0.000000231 3 9 -0.000000302 0.000000113 0.000000060 4 8 -0.000000150 0.000000128 -0.000000142 5 1 -0.000000150 0.000000091 -0.000000064 6 7 -0.000000478 0.000000393 -0.000000369 7 7 -0.000000501 0.000000347 -0.000000324 8 7 -0.000000349 0.000000258 -0.000000281 9 7 0.000000186 -0.000000069 0.000000119 10 7 0.000000887 -0.000000579 0.000000364 11 6 -0.000000552 0.000000366 -0.000000316 12 6 -0.000000336 0.000000282 -0.000000413 13 6 -0.000000243 0.000000202 -0.000000201 14 6 -0.000000177 0.000000125 -0.000000201 15 6 -0.000000332 0.000000222 0.000000023 16 6 -0.000000338 0.000000175 0.000000128 17 6 -0.000000474 0.000000213 0.000000218 18 6 -0.000000493 0.000000372 0.000000323 19 6 -0.000000419 -0.000000045 0.000000304 20 6 -0.000000409 0.000000241 0.000000074 21 6 -0.000000034 0.000000054 -0.000000045 22 6 0.000000076 -0.000000073 -0.000000037 23 6 0.000000289 -0.000000145 -0.000000039 24 6 0.000000306 -0.000000193 0.000000035 25 6 0.000000434 -0.000000268 0.000000070 26 6 0.000000618 -0.000000329 0.000000004 27 6 0.000000726 -0.000000477 0.000000102 28 6 0.000000667 -0.000000413 0.000000215 29 6 0.000000523 -0.000000318 0.000000181 30 6 0.000000397 -0.000000305 0.000000142 31 6 0.000000786 -0.000000490 0.000000292 32 1 -0.000000671 0.000000444 -0.000000310 33 1 -0.000000280 0.000000277 -0.000000411 34 1 -0.000000359 0.000000197 0.000000026 35 1 -0.000000613 0.000000221 0.000000399 36 1 -0.000000065 0.000000054 0.000000045 37 1 0.000000390 -0.000000191 -0.000000117 38 1 0.000000606 -0.000000315 -0.000000024 39 1 0.000000810 -0.000000473 0.000000104 40 1 0.000000508 -0.000000359 0.000000310 41 1 0.000000300 -0.000000224 0.000000194 42 1 -0.000000230 0.000000174 -0.000000204 43 1 -0.000000113 0.000000145 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000887 RMS 0.000000334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000045 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 Trust test= 0.00D+00 RLast= 5.77D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00109 0.00315 0.00440 0.00498 0.00848 Eigenvalues --- 0.01210 0.01464 0.01495 0.01626 0.01742 Eigenvalues --- 0.01761 0.01828 0.01953 0.01997 0.02018 Eigenvalues --- 0.02020 0.02053 0.02083 0.02088 0.02126 Eigenvalues --- 0.02138 0.02145 0.02161 0.02172 0.02246 Eigenvalues --- 0.02318 0.02341 0.02416 0.02443 0.02454 Eigenvalues --- 0.02646 0.03847 0.04517 0.04615 0.04965 Eigenvalues --- 0.05512 0.06286 0.06312 0.07065 0.07683 Eigenvalues --- 0.07808 0.08016 0.09527 0.12688 0.12950 Eigenvalues --- 0.15208 0.15468 0.15779 0.15870 0.15994 Eigenvalues --- 0.16000 0.16007 0.16010 0.16027 0.16190 Eigenvalues --- 0.16289 0.17302 0.19106 0.19725 0.22036 Eigenvalues --- 0.22612 0.22828 0.23067 0.23149 0.23748 Eigenvalues --- 0.23952 0.24317 0.24432 0.24597 0.24917 Eigenvalues --- 0.25058 0.25207 0.25534 0.25785 0.26139 Eigenvalues --- 0.26461 0.28314 0.31310 0.32958 0.33675 Eigenvalues --- 0.34446 0.34752 0.35073 0.35193 0.35319 Eigenvalues --- 0.35383 0.35405 0.35480 0.35573 0.35693 Eigenvalues --- 0.35946 0.36002 0.36421 0.36821 0.39141 Eigenvalues --- 0.39390 0.39880 0.40471 0.41913 0.42012 Eigenvalues --- 0.42156 0.43294 0.44211 0.44405 0.45002 Eigenvalues --- 0.45081 0.45898 0.46109 0.46196 0.48511 Eigenvalues --- 0.49340 0.49986 0.50701 0.51068 0.51197 Eigenvalues --- 0.52394 0.53267 0.54302 0.54896 0.56708 Eigenvalues --- 0.58783 0.64778 1.25639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.89382245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09298952D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 0.00000 0.00000 -0.00000 -0.00000 2.68543 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 -0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 0.00000 0.00000 0.00000 0.00000 2.53877 R14 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54733 R15 2.19885 0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 -0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 -0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 -0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 -0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 -0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 -0.00000 0.00000 -0.00000 -0.00000 2.78974 R36 2.65550 -0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 -0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A7 2.26196 -0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 -0.00000 0.00000 -0.00000 -0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 -0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 -0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87488 0.00000 0.00000 0.00000 0.00000 1.87488 A17 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A18 1.91570 -0.00000 0.00000 -0.00000 -0.00000 1.91570 A19 1.88090 0.00000 0.00000 0.00000 0.00000 1.88090 A20 1.91387 0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 -0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 -0.00000 0.00000 -0.00000 -0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93295 A25 1.93722 -0.00000 0.00000 -0.00000 -0.00000 1.93722 A26 1.86239 -0.00000 0.00000 0.00001 0.00001 1.86239 A27 2.09782 0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12059 A40 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 -0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03707 A45 2.00675 0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 -0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 -0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 -0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 -0.00000 0.00000 -0.00000 -0.00000 2.23377 A52 1.99945 0.00000 0.00000 0.00000 0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 -0.00000 2.19003 A55 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12398 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 -0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 -0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 -0.00000 0.00000 -0.00000 -0.00000 -0.00536 D2 3.09034 -0.00000 0.00000 -0.00001 -0.00001 3.09034 D3 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13373 0.00000 0.00000 -0.00001 -0.00001 3.13372 D5 -2.91543 -0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 -0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 0.00000 0.00000 0.00001 0.00001 1.26455 D8 0.00270 0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00451 D11 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 -0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11885 0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 0.00000 0.00000 0.00000 0.00000 -0.02073 D20 1.79790 -0.00000 0.00000 0.00001 0.00001 1.79791 D21 -0.31734 -0.00000 0.00000 0.00001 0.00001 -0.31733 D22 -2.39209 -0.00000 0.00000 0.00001 0.00001 -2.39208 D23 -1.31320 -0.00000 0.00000 0.00001 0.00001 -1.31319 D24 2.85474 -0.00000 0.00000 0.00001 0.00001 2.85475 D25 0.77999 -0.00000 0.00000 0.00001 0.00001 0.78000 D26 0.01039 0.00000 0.00000 0.00000 0.00000 0.01039 D27 -3.08720 0.00000 0.00000 0.00001 0.00001 -3.08720 D28 -0.01136 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 -0.00000 0.00000 -0.00001 -0.00001 1.12486 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97855 D32 -3.04393 -0.00000 0.00000 -0.00001 -0.00001 -3.04394 D33 -3.06636 0.00000 0.00000 -0.00001 -0.00001 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00001 -0.00001 1.11341 D35 -0.95197 -0.00000 0.00000 -0.00001 -0.00001 -0.95198 D36 -0.98294 -0.00000 0.00000 -0.00001 -0.00001 -0.98295 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08636 D38 1.13145 -0.00000 0.00000 -0.00001 -0.00001 1.13144 D39 -0.04791 -0.00000 0.00000 -0.00001 -0.00001 -0.04791 D40 -3.13345 -0.00000 0.00000 -0.00000 -0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 -0.00001 -0.00001 1.98556 D42 -1.09997 0.00000 0.00000 -0.00000 -0.00000 -1.09998 D43 -2.18728 -0.00000 0.00000 -0.00001 -0.00001 -2.18729 D44 1.01036 -0.00000 0.00000 -0.00001 -0.00001 1.01035 D45 0.12320 0.00000 0.00000 0.00001 0.00001 0.12321 D46 -3.01229 -0.00000 0.00000 0.00000 0.00000 -3.01228 D47 -1.91755 0.00000 0.00000 0.00001 0.00001 -1.91754 D48 1.23014 0.00000 0.00000 0.00001 0.00001 1.23015 D49 2.25803 0.00000 0.00000 0.00001 0.00001 2.25804 D50 -0.87746 0.00000 0.00000 0.00001 0.00001 -0.87745 D51 -3.10786 0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 0.00000 0.00000 -0.00000 -0.00000 -0.02053 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05727 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 0.00000 0.00000 -0.00001 -0.00001 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 0.00000 0.00000 -0.00001 -0.00001 0.06695 D72 -3.12473 -0.00000 0.00000 -0.00001 -0.00001 -3.12474 D73 -3.08065 0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 0.00000 0.00000 -0.00001 -0.00001 0.01085 D75 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00710 D76 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D77 -3.12686 -0.00000 0.00000 0.00001 0.00001 -3.12685 D78 0.00490 0.00000 0.00000 0.00001 0.00001 0.00491 D79 -3.08535 0.00000 0.00000 0.00011 0.00011 -3.08524 D80 0.05606 0.00000 0.00000 0.00011 0.00011 0.05617 D81 0.06657 0.00000 0.00000 0.00011 0.00011 0.06668 D82 -3.07521 0.00000 0.00000 0.00011 0.00011 -3.07510 D83 -3.13928 -0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00745 -0.00000 0.00000 0.00001 0.00001 0.00747 D85 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00250 D86 -3.13395 0.00000 0.00000 0.00001 0.00001 -3.13394 D87 3.13950 0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14020 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D93 3.13562 -0.00000 0.00000 -0.00001 -0.00001 3.13561 D94 -0.00416 -0.00000 0.00000 -0.00001 -0.00001 -0.00416 D95 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00189 D99 0.00111 -0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D102 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-3.409021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176908 5.324442 7.730510 2 9 0 -0.345221 7.440298 1.384769 3 9 0 2.915213 10.183511 4.809117 4 8 0 2.686171 5.923080 5.016018 5 1 0 1.735531 5.738120 4.988305 6 7 0 5.237204 6.058904 1.638513 7 7 0 4.965557 8.136499 2.516608 8 7 0 4.761326 7.181309 3.468214 9 7 0 1.864861 7.709851 8.758799 10 7 0 -0.067428 9.173194 15.990928 11 6 0 5.246122 7.410366 1.445913 12 6 0 4.925226 5.954649 2.919482 13 6 0 4.394404 7.546020 4.821074 14 6 0 2.881216 7.326788 5.120910 15 6 0 1.987800 8.114034 4.088856 16 6 0 1.181347 7.416958 3.179011 17 6 0 0.431754 8.130451 2.250179 18 6 0 0.407773 9.530810 2.237818 19 6 0 1.238118 10.190937 3.119439 20 6 0 2.023825 9.509827 4.007002 21 6 0 2.526932 7.837117 6.468034 22 6 0 2.183615 7.112165 7.598605 23 6 0 1.746341 5.482865 9.371882 24 6 0 1.628264 6.826755 9.749377 25 6 0 1.266297 7.309691 11.096642 26 6 0 1.077294 6.425043 12.171976 27 6 0 0.734329 6.899690 13.431122 28 6 0 0.574107 8.280087 13.638626 29 6 0 0.762970 9.173576 12.570374 30 6 0 1.105449 8.688925 11.315373 31 6 0 0.220131 8.773619 14.936615 32 1 0 5.471173 7.870631 0.493763 33 1 0 4.806346 5.042254 3.484543 34 1 0 1.164846 6.335444 3.135069 35 1 0 -0.299229 10.040484 1.585999 36 1 0 2.527800 8.913276 6.597168 37 1 0 1.593098 4.604665 9.982455 38 1 0 1.201099 5.356306 12.036594 39 1 0 0.591224 6.210130 14.255432 40 1 0 0.639853 10.238904 12.730576 41 1 0 1.251981 9.372709 10.488001 42 1 0 4.647671 8.594991 4.955586 43 1 0 4.965700 6.936622 5.525721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148875 0.000000 3 F 5.717533 5.466425 0.000000 4 O 2.825983 4.967621 4.271598 0.000000 5 H 2.808136 4.495822 4.602745 0.968862 0.000000 6 N 6.856915 5.756397 5.697083 4.234828 4.856514 7 N 6.547443 5.474497 3.694559 4.042509 4.721713 8 N 5.319242 5.521290 3.770858 2.878386 3.680883 9 N 2.616281 7.702820 4.777261 4.227943 4.256885 10 N 9.385331 14.711219 11.616789 11.772603 11.666538 11 C 7.298446 5.591757 4.943138 4.637998 5.260152 12 C 5.576415 5.686837 5.049173 3.067545 3.808027 13 C 4.279896 5.855203 3.023989 2.364318 3.219638 14 C 3.363845 4.937765 2.873889 1.421071 1.963172 15 C 4.591212 3.634417 2.379414 2.479442 2.552962 16 C 5.107437 2.355898 3.649295 2.805488 2.529657 17 C 6.399475 1.352381 4.114704 4.195802 3.862696 18 C 7.140941 2.380112 3.650322 5.091681 4.869561 19 C 6.769496 3.616912 2.380697 4.889630 4.854654 20 C 5.604052 4.095294 1.375431 3.784386 3.907921 21 C 2.833708 5.852034 2.899713 2.407746 2.687322 22 C 1.792596 6.716728 4.213033 2.887255 2.983696 23 C 1.704285 8.485290 6.654409 4.477791 4.391015 24 C 2.575612 8.616132 6.109846 4.933607 4.885124 25 C 4.012639 9.845533 7.107091 6.396305 6.324698 26 C 4.706070 10.927860 8.468513 7.351747 7.246397 27 C 6.087645 12.106705 9.480438 8.693528 8.580956 28 C 6.797841 12.316956 9.330810 9.185078 9.090575 29 C 6.343449 11.373218 8.117218 8.445870 8.380692 30 C 5.031800 10.113377 6.916676 7.059069 7.009710 31 C 8.225190 13.629009 10.574379 10.612500 10.510926 32 H 8.348998 5.899959 5.523099 5.656853 6.221216 33 H 5.002181 6.057913 5.635903 2.759785 3.489332 34 H 4.812949 2.562139 4.546850 2.454067 2.029030 35 H 8.131871 2.608366 4.554293 6.134384 5.850322 36 H 3.779857 6.131314 2.227266 3.386206 3.646607 37 H 2.435193 9.258407 7.722366 5.253429 5.123137 38 H 4.415380 10.963371 8.858698 7.198274 7.078826 39 H 6.772993 12.963186 10.508166 9.478289 9.349431 40 H 7.177404 11.727314 8.241956 9.073486 9.022212 41 H 4.984749 9.442145 5.972727 6.625665 6.609895 42 H 4.949885 6.246040 2.355049 3.315154 4.079625 43 H 3.903534 6.753299 3.906444 2.546236 3.487006 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198649 1.363691 0.000000 9 N 8.049645 6.982928 6.054680 0.000000 10 N 15.615049 14.420922 13.568450 7.627503 0.000000 11 C 1.365146 1.323772 2.092175 8.062314 15.585212 12 C 1.322529 2.219099 1.353759 6.822329 14.357866 13 C 3.612551 2.446517 1.448405 4.683065 12.137597 14 C 4.391503 3.432564 2.507465 3.796571 11.413195 15 C 4.559207 3.367419 2.991257 4.689013 12.124565 16 C 4.546143 3.908550 3.599363 5.629122 12.991883 17 C 5.268567 4.541629 4.596703 6.677787 13.789296 18 C 5.978019 4.774435 5.097789 6.925474 13.765963 19 C 5.937974 4.298596 4.646774 6.192816 12.977499 20 C 5.276782 3.572268 3.634034 5.083773 12.169681 21 C 5.816519 4.652987 3.797567 2.387915 9.959986 22 C 6.779120 5.883465 4.869240 1.343459 8.930068 23 C 8.504290 8.024955 6.843109 2.312873 7.792307 24 C 8.910677 8.072540 7.028143 1.347992 6.880269 25 C 10.333866 9.380039 8.391938 2.446205 5.404211 26 C 11.331053 10.548640 9.481534 3.731055 4.842222 27 C 12.651025 11.771135 10.749677 4.874943 3.516282 28 C 13.064487 11.958458 11.053388 5.079757 2.596639 29 C 12.215791 10.946026 10.139295 4.229038 3.519907 30 C 10.845738 9.624130 8.787277 2.841015 4.844685 31 C 14.469977 13.310957 12.437127 6.480907 1.163583 32 H 2.155817 2.101959 3.134710 9.018988 16.508631 33 H 2.151057 3.246013 2.139591 6.601983 14.043789 34 H 4.347443 4.251082 3.709601 5.831411 13.222875 35 H 6.819665 5.675312 6.109569 7.846285 14.432875 36 H 6.330606 4.816328 4.216480 2.561321 9.749128 37 H 9.220395 8.921110 7.688439 3.348636 7.728554 38 H 11.176041 10.608051 9.456373 4.089462 5.640438 39 H 13.445990 12.674607 11.605904 5.838175 3.496500 40 H 12.713846 11.289684 10.588992 4.865364 3.502268 41 H 10.255572 8.880427 8.148322 2.476058 5.662406 42 H 4.216902 2.501976 2.055162 4.794990 12.014376 43 H 3.994307 3.239516 2.082060 4.545973 11.826038 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370969 3.302579 1.558108 0.000000 15 C 4.254052 3.828688 2.578861 1.575780 0.000000 16 C 4.418831 4.027696 3.610645 2.582374 1.401463 17 C 4.933914 5.037199 4.759585 3.858346 2.408793 18 C 5.341631 5.801808 5.148381 4.391793 2.816040 19 C 5.157166 5.619688 4.455703 3.861218 2.411498 20 C 4.620619 4.715943 3.184163 2.596453 1.398656 21 C 5.726937 4.678431 2.506923 1.483474 2.455164 22 C 6.879207 5.545310 3.576380 2.582960 3.655191 23 C 8.876075 7.208422 5.654971 4.770614 5.906920 24 C 9.076178 7.634002 5.697108 4.821061 5.816171 25 C 10.439623 9.060345 7.015957 6.190124 7.090599 26 C 11.549823 10.031774 8.142209 7.333813 8.307739 27 C 12.816486 11.355672 9.377996 8.593670 9.503881 28 C 13.086114 11.799997 9.637569 8.875980 9.655268 29 C 12.122755 10.992069 8.711366 7.961916 8.634754 30 C 10.778967 9.620704 7.368811 6.586360 7.302848 31 C 14.460916 13.209693 11.011617 10.272427 11.010612 32 H 1.081240 3.138974 4.471065 5.330490 5.011769 33 H 3.155530 1.079764 2.867901 3.406306 4.212509 34 H 4.545935 3.785755 3.839030 2.805753 2.179529 35 H 6.139061 6.765143 6.222399 5.474940 3.899488 36 H 6.015267 5.294006 2.916866 2.195720 2.687381 37 H 9.699953 7.925346 6.568008 5.718725 6.870659 38 H 11.521454 9.866553 8.188759 7.384598 8.449290 39 H 13.681828 12.138888 10.259429 9.483168 10.437171 40 H 12.512472 11.531557 9.160157 8.450511 9.000630 41 H 10.077863 9.080658 6.732435 5.970417 6.563136 42 H 3.752238 3.345768 1.087464 2.180834 2.838566 43 H 4.116783 2.785388 1.092828 2.158976 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439802 1.400619 0.000000 19 C 2.775199 2.377275 1.379309 0.000000 20 C 2.403215 2.742954 2.396263 1.367119 0.000000 21 C 3.578380 4.718698 5.025351 4.291224 3.017905 22 C 4.542054 5.719404 6.143410 5.516859 4.321333 23 C 6.512418 7.710804 8.310986 7.843295 6.713818 24 C 6.611943 7.705143 8.076201 7.444865 6.350607 25 C 7.918814 8.923566 9.173288 8.481636 7.461732 26 C 9.048102 10.087973 10.429839 9.805929 8.779442 27 C 10.274881 11.252547 11.503021 10.835909 9.863551 28 C 10.512720 11.390319 11.470413 10.711935 9.817439 29 C 9.563391 10.378066 10.344829 9.517403 8.662226 30 C 8.235536 9.107332 9.143168 8.333485 7.411449 31 C 11.874583 12.704492 12.722735 11.945323 11.101880 32 H 5.081238 5.343056 5.606777 5.495157 5.187873 33 H 4.344328 5.495241 6.406942 6.274910 5.289102 34 H 1.082532 2.131316 3.404201 3.856221 3.402179 35 H 3.407739 2.150278 1.088342 2.176582 3.396974 36 H 3.966825 4.889022 4.886695 3.923047 2.705332 37 H 7.373288 8.577178 9.254799 8.856265 7.742879 38 H 9.094145 10.201064 10.680443 10.143505 9.077608 39 H 11.157589 12.158913 12.469307 11.843801 10.861429 40 H 9.974417 10.692408 10.519183 9.629858 8.862712 41 H 7.566459 8.371242 8.294770 7.413865 6.528238 42 H 4.069322 5.030803 5.122378 4.188500 2.936206 43 H 4.478739 5.719360 6.189896 5.502330 4.193152 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549035 2.239575 1.400888 0.000000 25 C 4.826116 3.621706 2.557838 1.476269 0.000000 26 C 6.052302 4.755187 3.029167 2.516729 1.405228 27 C 7.250986 6.013637 4.416899 3.789418 2.429174 28 C 7.444940 6.358963 5.234853 4.283652 2.807574 29 C 6.491244 5.566519 4.981839 3.770189 2.428846 30 C 5.122781 4.178873 3.803515 2.488645 1.405704 31 C 8.826961 7.775737 6.642638 5.716691 4.240629 32 H 6.660449 7.865245 9.919516 10.075912 11.420012 33 H 4.680620 5.299883 6.649701 7.247951 8.695819 34 H 3.901148 4.643742 6.321619 6.648700 8.021602 35 H 6.056094 7.133792 9.250741 8.982428 10.018006 36 H 1.083880 2.089339 4.480785 3.885763 4.940460 37 H 4.865382 3.509844 1.080517 2.234557 2.943701 38 H 6.238679 4.872795 2.722866 2.752463 2.168749 39 H 8.187650 6.903819 5.070727 4.664784 3.412141 40 H 6.967717 6.204580 5.926638 4.637592 3.412105 41 H 4.488172 3.785051 4.076887 2.677506 2.150975 42 H 2.712822 3.905879 6.132431 5.934973 7.127290 43 H 2.765219 3.473854 5.222129 5.384219 6.697755 26 27 28 29 30 26 C 0.000000 27 C 1.388655 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560914 13.811433 14.033400 13.027255 11.697709 33 H 9.554550 10.907146 11.467380 10.768892 9.397699 34 H 9.037775 10.320486 10.698379 9.861110 8.512331 35 H 11.270720 12.297957 12.211778 11.069611 9.922729 36 H 6.274851 7.346699 7.334846 6.233905 4.933039 37 H 2.893757 4.230594 5.283432 5.316144 4.323847 38 H 1.084368 2.131810 3.392362 3.879230 3.411108 39 H 2.150172 1.084186 2.159969 3.413345 3.879793 40 H 3.879294 3.413215 2.160055 1.084318 2.149886 41 H 3.399268 3.878885 3.402906 2.148270 1.083317 42 H 8.338618 9.488045 9.596262 8.568002 7.280319 43 H 7.717131 8.966673 9.322564 8.502590 7.175805 31 32 33 34 35 31 C 0.000000 32 H 15.394311 0.000000 33 H 12.888227 4.169709 0.000000 34 H 12.087749 5.279938 3.880077 0.000000 35 H 13.420642 6.260894 7.392813 4.274396 0.000000 36 H 8.653971 6.855808 5.464890 4.526477 5.862977 37 H 6.618830 10.758311 7.262183 7.075711 10.179857 38 H 4.588076 12.561541 9.286227 8.955288 11.550214 39 H 2.678282 14.695397 11.625112 11.135853 13.265709 40 H 2.681387 13.367496 11.395348 10.372385 11.185831 41 H 4.605843 10.951832 8.968544 7.956016 9.060784 42 H 10.920437 4.594640 3.848518 4.533201 6.157547 43 H 10.698594 5.142808 2.789343 4.530246 7.271509 36 37 38 39 40 36 H 0.000000 37 H 5.558593 0.000000 38 H 6.633214 2.222187 0.000000 39 H 8.349031 4.673286 2.454425 0.000000 40 H 6.552886 6.340780 4.963503 4.307966 0.000000 41 H 4.120361 4.806889 4.304907 4.963067 2.480752 42 H 2.699991 7.107920 8.515199 10.422545 8.900309 43 H 3.316401 6.055984 7.685121 9.791408 9.029283 41 42 43 41 H 0.000000 42 H 6.537826 0.000000 43 H 6.659614 1.782242 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101350 0.0577629 0.0546148 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1873815550 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= -0.000101 0.000057 -0.000032 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3063. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1194 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3063. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2946 926. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000161 -0.000000284 -0.000000104 2 9 -0.000000478 0.000000287 0.000000347 3 9 0.000000306 0.000000405 0.000000628 4 8 -0.000000985 -0.000000206 -0.000000189 5 1 0.000000695 0.000000222 0.000000026 6 7 -0.000000433 0.000000372 -0.000000161 7 7 -0.000000506 0.000000187 -0.000000324 8 7 -0.000000442 0.000000455 0.000000148 9 7 0.000000173 -0.000000280 0.000000046 10 7 0.000000847 -0.000000476 0.000000525 11 6 -0.000000538 0.000000479 -0.000000595 12 6 -0.000000343 0.000000108 -0.000000817 13 6 -0.000000183 -0.000000058 -0.000000392 14 6 0.000000109 0.000000484 -0.000000252 15 6 -0.000000049 0.000000109 0.000000422 16 6 -0.000000458 0.000000358 -0.000000034 17 6 -0.000000703 -0.000000246 -0.000000194 18 6 -0.000000683 0.000000354 0.000000207 19 6 -0.000000071 0.000000485 0.000000546 20 6 -0.000001227 -0.000000280 -0.000000600 21 6 -0.000000210 0.000000118 0.000000093 22 6 0.000000095 0.000000191 -0.000000081 23 6 0.000000268 -0.000000052 0.000000076 24 6 0.000000399 -0.000000202 -0.000000169 25 6 0.000000344 -0.000000381 0.000000225 26 6 0.000000654 -0.000000459 -0.000000174 27 6 0.000000586 -0.000000561 0.000000360 28 6 0.000000629 -0.000000330 0.000000437 29 6 0.000000599 -0.000000174 0.000000147 30 6 0.000000462 -0.000000316 0.000000135 31 6 0.000000856 -0.000000706 -0.000000055 32 1 -0.000000695 0.000000487 -0.000000244 33 1 -0.000000296 0.000000392 -0.000000360 34 1 -0.000000353 0.000000298 0.000000196 35 1 -0.000000650 0.000000144 0.000000435 36 1 -0.000000065 0.000000013 -0.000000100 37 1 0.000000406 -0.000000049 -0.000000230 38 1 0.000000523 -0.000000131 0.000000032 39 1 0.000000779 -0.000000361 -0.000000013 40 1 0.000000562 -0.000000478 0.000000303 41 1 0.000000344 -0.000000278 0.000000231 42 1 -0.000000141 0.000000090 -0.000000162 43 1 -0.000000286 0.000000271 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001227 RMS 0.000000404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000857 RMS 0.000000125 Search for a local minimum. Step number 101 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 DE= 1.77D-11 DEPred=-3.41D-11 R=-5.20D-01 Trust test=-5.20D-01 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 Eigenvalues --- 0.00083 0.00345 0.00405 0.00450 0.00880 Eigenvalues --- 0.01215 0.01475 0.01493 0.01621 0.01740 Eigenvalues --- 0.01763 0.01855 0.01957 0.02003 0.02018 Eigenvalues --- 0.02037 0.02053 0.02084 0.02089 0.02127 Eigenvalues --- 0.02134 0.02140 0.02161 0.02174 0.02255 Eigenvalues --- 0.02301 0.02338 0.02415 0.02442 0.02460 Eigenvalues --- 0.02655 0.03835 0.04534 0.04619 0.04963 Eigenvalues --- 0.05510 0.06322 0.06387 0.07115 0.07707 Eigenvalues --- 0.07836 0.08017 0.09556 0.12712 0.12977 Eigenvalues --- 0.15187 0.15429 0.15837 0.15880 0.15994 Eigenvalues --- 0.16003 0.16007 0.16011 0.16033 0.16184 Eigenvalues --- 0.16284 0.17211 0.19078 0.19748 0.22039 Eigenvalues --- 0.22758 0.22881 0.23086 0.23205 0.23773 Eigenvalues --- 0.23956 0.24322 0.24542 0.24597 0.24913 Eigenvalues --- 0.25065 0.25173 0.25517 0.25783 0.26033 Eigenvalues --- 0.26497 0.28290 0.31254 0.33061 0.33678 Eigenvalues --- 0.34456 0.34783 0.35071 0.35185 0.35318 Eigenvalues --- 0.35378 0.35406 0.35476 0.35576 0.35690 Eigenvalues --- 0.35965 0.35999 0.36562 0.36909 0.39245 Eigenvalues --- 0.39391 0.39933 0.40349 0.41917 0.42015 Eigenvalues --- 0.42118 0.43193 0.44221 0.44488 0.45031 Eigenvalues --- 0.45077 0.45923 0.46149 0.46198 0.48518 Eigenvalues --- 0.49317 0.49889 0.50695 0.51012 0.51282 Eigenvalues --- 0.52389 0.53191 0.54349 0.54852 0.56683 Eigenvalues --- 0.58853 0.64898 1.25582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.58467831D-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: 0.50067 0.49933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 -0.00000 -0.00000 -0.00000 -0.00000 1.83088 R6 2.68543 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 -0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 0.00000 -0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 -0.00000 -0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 -0.00000 -0.00000 -0.00000 -0.00000 2.53877 R14 2.54733 -0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 -0.00000 -0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 -0.00000 -0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 -0.00000 -0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 -0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 -0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 -0.00000 -0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 0.00000 -0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 -0.00000 -0.00000 0.00000 -0.00000 2.64308 R25 2.62780 0.00000 -0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 -0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 0.00000 0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 -0.00000 -0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 -0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 -0.00000 -0.00000 0.00000 -0.00000 2.04824 R33 2.64729 -0.00000 -0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 -0.00000 -0.00000 -0.00000 2.04188 R35 2.78974 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 -0.00000 -0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 -0.00000 0.00000 -0.00000 0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 -0.00000 0.00000 0.00000 2.65520 R41 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 -0.00000 -0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 0.00000 -0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 -0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 -0.00000 -0.00000 -0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 -0.00000 -0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 -0.00000 -0.00000 0.00000 0.00000 2.10988 A7 2.26196 0.00000 0.00000 -0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 -0.00000 -0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 -0.00000 -0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 0.00000 0.00000 0.00000 0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 -0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87488 -0.00000 -0.00000 0.00000 0.00000 1.87489 A17 1.90648 0.00000 0.00000 -0.00000 0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 -0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 -0.00000 -0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 -0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93295 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 -0.00000 -0.00000 -0.00001 1.86239 A27 2.09782 -0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 A31 2.13181 -0.00000 -0.00000 -0.00000 -0.00000 2.13181 A32 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 A33 2.06609 0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 -0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 -0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12059 -0.00000 -0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 -0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03707 -0.00000 -0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 0.00000 0.00000 0.00000 0.00000 2.00675 A46 1.95977 -0.00000 -0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 -0.00000 -0.00000 -0.00000 2.09959 A51 2.23377 -0.00000 0.00000 0.00000 0.00000 2.23377 A52 1.99945 -0.00000 -0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 0.00000 -0.00000 0.00000 -0.00000 2.09366 A54 2.19003 -0.00000 0.00000 -0.00000 0.00000 2.19003 A55 2.12398 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 -0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 -0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 -0.00000 0.00000 -0.00000 0.00000 2.09194 A62 2.09972 0.00000 -0.00000 0.00000 -0.00000 2.09972 A63 2.09153 -0.00000 -0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 -0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 -0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 -0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13372 -0.00000 0.00001 -0.00000 0.00000 3.13372 D5 -2.91543 -0.00000 -0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 -0.00000 -0.00000 -0.00001 1.26455 D8 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13497 D12 -0.00303 -0.00000 -0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 -0.00000 -0.00000 -0.00000 -0.00000 -3.11971 D14 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 0.00000 0.00000 -0.00000 0.00000 -3.13450 D16 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 -0.00000 -0.00000 -0.00000 -0.00000 -3.13457 D18 3.11885 0.00000 0.00000 0.00000 0.00000 3.11886 D19 -0.02073 -0.00000 -0.00000 0.00000 0.00000 -0.02073 D20 1.79791 -0.00000 -0.00000 -0.00001 -0.00001 1.79790 D21 -0.31733 -0.00000 -0.00000 -0.00001 -0.00002 -0.31735 D22 -2.39208 -0.00000 -0.00000 -0.00001 -0.00001 -2.39210 D23 -1.31319 -0.00000 -0.00000 -0.00001 -0.00001 -1.31321 D24 2.85475 -0.00000 -0.00000 -0.00001 -0.00002 2.85473 D25 0.78000 -0.00000 -0.00000 -0.00001 -0.00002 0.77998 D26 0.01039 -0.00000 -0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 -0.00000 -0.00000 -0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D30 1.12486 0.00000 0.00000 -0.00000 0.00000 1.12486 D31 -0.97855 0.00000 0.00000 -0.00000 -0.00000 -0.97855 D32 -3.04394 0.00000 0.00000 -0.00000 0.00000 -3.04393 D33 -3.06636 0.00000 0.00000 -0.00000 0.00000 -3.06636 D34 1.11341 -0.00000 0.00000 -0.00000 0.00000 1.11342 D35 -0.95198 0.00000 0.00000 -0.00000 0.00000 -0.95197 D36 -0.98295 -0.00000 0.00000 -0.00000 0.00000 -0.98295 D37 -3.08636 -0.00000 0.00000 -0.00000 -0.00000 -3.08636 D38 1.13144 -0.00000 0.00000 -0.00000 0.00000 1.13144 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98556 -0.00000 0.00000 0.00000 0.00001 1.98557 D42 -1.09998 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18729 0.00000 0.00000 0.00000 0.00001 -2.18728 D44 1.01035 0.00000 0.00000 0.00000 0.00001 1.01036 D45 0.12321 -0.00000 -0.00001 -0.00000 -0.00001 0.12320 D46 -3.01228 -0.00000 -0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91754 -0.00000 -0.00001 -0.00000 -0.00001 -1.91755 D48 1.23015 0.00000 -0.00000 -0.00000 -0.00001 1.23015 D49 2.25804 -0.00000 -0.00001 -0.00001 -0.00001 2.25803 D50 -0.87745 -0.00000 -0.00000 -0.00000 -0.00001 -0.87746 D51 -3.10786 -0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02053 0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05727 0.00000 0.00000 0.00000 0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 -0.00000 -0.00000 0.00000 -0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 -0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 -0.00000 -0.00000 -0.00000 0.06692 D62 -3.13525 -0.00000 -0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00001 -2.99263 D67 -0.03861 -0.00000 -0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 -0.00000 -0.00000 -0.00001 3.03560 D69 3.05859 0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06695 -0.00000 0.00000 0.00000 0.00001 0.06696 D72 -3.12474 0.00000 0.00001 0.00000 0.00001 -3.12473 D73 -3.08065 -0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00710 0.00000 -0.00000 0.00000 -0.00000 0.00709 D76 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12685 0.00000 -0.00001 0.00000 -0.00001 -3.12686 D78 0.00491 -0.00000 -0.00000 -0.00000 -0.00000 0.00490 D79 -3.08524 -0.00000 -0.00005 -0.00000 -0.00006 -3.08529 D80 0.05617 -0.00000 -0.00005 -0.00000 -0.00005 0.05611 D81 0.06668 -0.00000 -0.00006 -0.00000 -0.00006 0.06663 D82 -3.07510 -0.00000 -0.00006 -0.00000 -0.00006 -3.07516 D83 -3.13928 0.00000 -0.00000 -0.00000 -0.00000 -3.13928 D84 0.00747 -0.00000 -0.00001 -0.00000 -0.00001 0.00746 D85 0.00250 0.00000 -0.00000 0.00000 -0.00000 0.00250 D86 -3.13394 -0.00000 -0.00001 0.00000 -0.00001 -3.13395 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13950 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D90 3.14020 -0.00000 0.00000 -0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D93 3.13561 0.00000 0.00000 -0.00000 0.00000 3.13561 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D98 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 -0.00000 0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.104561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176934 5.324440 7.730514 2 9 0 -0.345250 7.440276 1.384810 3 9 0 2.915218 10.183508 4.809112 4 8 0 2.686199 5.923077 5.016020 5 1 0 1.735562 5.738109 4.988318 6 7 0 5.237215 6.058919 1.638498 7 7 0 4.965536 8.136511 2.516589 8 7 0 4.761333 7.181320 3.468201 9 7 0 1.864874 7.709849 8.758798 10 7 0 -0.067453 9.173203 15.990914 11 6 0 5.246105 7.410380 1.445893 12 6 0 4.925251 5.954662 2.919470 13 6 0 4.394418 7.546028 4.821063 14 6 0 2.881235 7.326787 5.120910 15 6 0 1.987802 8.114026 4.088866 16 6 0 1.181341 7.416946 3.179032 17 6 0 0.431733 8.130434 2.250208 18 6 0 0.407744 9.530793 2.237848 19 6 0 1.238098 10.190926 3.119456 20 6 0 2.023819 9.509820 4.007009 21 6 0 2.526953 7.837115 6.468035 22 6 0 2.183635 7.112164 7.598606 23 6 0 1.746356 5.482864 9.371883 24 6 0 1.628272 6.826754 9.749376 25 6 0 1.266296 7.309691 11.096639 26 6 0 1.077224 6.425040 12.171958 27 6 0 0.734252 6.899690 13.431101 28 6 0 0.574093 8.280093 13.638617 29 6 0 0.763024 9.173584 12.570380 30 6 0 1.105509 8.688930 11.315381 31 6 0 0.220111 8.773626 14.936603 32 1 0 5.471137 7.870647 0.493740 33 1 0 4.806394 5.042267 3.484536 34 1 0 1.164843 6.335431 3.135095 35 1 0 -0.299273 10.040462 1.586041 36 1 0 2.527818 8.913274 6.597167 37 1 0 1.593118 4.604664 9.982456 38 1 0 1.200975 5.356299 12.036567 39 1 0 0.591092 6.210127 14.255399 40 1 0 0.639957 10.238916 12.730590 41 1 0 1.252093 9.372716 10.488020 42 1 0 4.647682 8.595000 4.955575 43 1 0 4.965722 6.936633 5.525706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148855 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967622 4.271596 0.000000 5 H 2.808126 4.495822 4.602746 0.968861 0.000000 6 N 6.856926 5.756425 5.697078 4.234831 4.856520 7 N 6.547447 5.474497 3.694545 4.042502 4.721706 8 N 5.319251 5.521301 3.770851 2.878385 3.680883 9 N 2.616281 7.702792 4.777262 4.227944 4.256877 10 N 9.385332 14.711168 11.616787 11.772604 11.666527 11 C 7.298452 5.591768 4.943127 4.637995 5.260149 12 C 5.576429 5.686863 5.049170 3.067552 3.808036 13 C 4.279906 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107423 2.355898 3.649295 2.805489 2.529658 17 C 6.399459 1.352381 4.114705 4.195803 3.862697 18 C 7.140926 2.380112 3.650323 5.091681 4.869562 19 C 6.769487 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095293 1.375433 3.784386 3.907922 21 C 2.833708 5.852025 2.899713 2.407747 2.687320 22 C 1.792597 6.716709 4.213033 2.887256 2.983690 23 C 1.704285 8.485258 6.654410 4.477793 4.391003 24 C 2.575613 8.616099 6.109847 4.933609 4.885113 25 C 4.012640 9.845494 7.107093 6.396307 6.324687 26 C 4.706071 10.927794 8.468518 7.351748 7.246376 27 C 6.087646 12.106638 9.480442 8.693529 8.580937 28 C 6.797842 12.316909 9.330810 9.185079 9.090565 29 C 6.343449 11.373196 8.117214 8.445871 8.380691 30 C 5.031801 10.113361 6.916672 7.059070 7.009711 31 C 8.225191 13.628960 10.574377 10.612502 10.510915 32 H 8.349002 5.899965 5.523086 5.656848 6.221211 33 H 5.002201 6.057948 5.635904 2.759800 3.489351 34 H 4.812932 2.562139 4.546849 2.454067 2.029027 35 H 8.131852 2.608366 4.554294 6.134384 5.850323 36 H 3.779858 6.131305 2.227266 3.386206 3.646606 37 H 2.435193 9.258374 7.722366 5.253430 5.123125 38 H 4.415383 10.963288 8.858707 7.198278 7.078798 39 H 6.772995 12.963104 10.508171 9.478290 9.349407 40 H 7.177404 11.727307 8.241948 9.073487 9.022217 41 H 4.984748 9.442154 5.972719 6.625667 6.609905 42 H 4.949893 6.246048 2.355045 3.315154 4.079625 43 H 3.903548 6.753303 3.906440 2.546233 3.487002 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049654 6.982930 6.054687 0.000000 10 N 15.615061 14.420928 13.568461 7.627503 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585219 12 C 1.322528 2.219099 1.353759 6.822341 14.357881 13 C 3.612551 2.446517 1.448404 4.683074 12.137610 14 C 4.391506 3.432558 2.507464 3.796571 11.413194 15 C 4.559217 3.367412 2.991260 4.689001 12.124548 16 C 4.546163 3.908547 3.599372 5.629102 12.991853 17 C 5.268588 4.541626 4.596712 6.677763 13.789255 18 C 5.978037 4.774431 5.097796 6.925450 13.765919 19 C 5.937984 4.298589 4.646777 6.192800 12.977467 20 C 5.276787 3.572258 3.634035 5.083763 12.169663 21 C 5.816522 4.652983 3.797568 2.387915 9.959985 22 C 6.779127 5.883465 4.869246 1.343458 8.930068 23 C 8.504303 8.024962 6.843120 2.312873 7.792309 24 C 8.910689 8.072546 7.028154 1.347992 6.880270 25 C 10.333879 9.380046 8.391950 2.446206 5.404211 26 C 11.331079 10.548661 9.481561 3.731057 4.842222 27 C 12.651050 11.771154 10.749702 4.874944 3.516282 28 C 13.064500 11.958465 11.053399 5.079757 2.596639 29 C 12.215791 10.946019 10.139292 4.229036 3.519908 30 C 10.845737 9.624122 8.787273 2.841013 4.844685 31 C 14.469989 13.310963 12.437138 6.480907 1.163583 32 H 2.155818 2.101959 3.134710 9.018989 16.508635 33 H 2.151057 3.246012 2.139590 6.601998 14.043807 34 H 4.347468 4.251083 3.709613 5.831389 13.222844 35 H 6.819687 5.675312 6.109578 7.846256 14.432819 36 H 6.330606 4.816321 4.216478 2.561323 9.749127 37 H 9.220409 8.921117 7.688450 3.348636 7.728558 38 H 11.176079 10.608086 9.456413 4.089466 5.640437 39 H 13.446022 12.674635 11.605937 5.838177 3.496500 40 H 12.713838 11.289666 10.588980 4.865361 3.502268 41 H 10.255560 8.880405 8.148304 2.476053 5.662406 42 H 4.216902 2.501979 2.055162 4.794999 12.014388 43 H 3.994305 3.239520 2.082060 4.545988 11.826060 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370966 3.302585 1.558108 0.000000 15 C 4.254052 3.828700 2.578863 1.575779 0.000000 16 C 4.418837 4.027718 3.610650 2.582374 1.401463 17 C 4.933921 5.037222 4.759590 3.858346 2.408793 18 C 5.341636 5.801827 5.148384 4.391793 2.816040 19 C 5.157166 5.619700 4.455705 3.861218 2.411498 20 C 4.620615 4.715951 3.184164 2.596453 1.398656 21 C 5.726936 4.678437 2.506925 1.483474 2.455159 22 C 6.879210 5.545321 3.576387 2.582961 3.655182 23 C 8.876084 7.208439 5.654983 4.770615 5.906909 24 C 9.076186 7.634017 5.697121 4.821063 5.816158 25 C 10.439631 9.060361 7.015971 6.190126 7.090585 26 C 11.549845 10.031804 8.142238 7.333817 8.307719 27 C 12.816506 11.355700 9.378024 8.593674 9.503860 28 C 13.086122 11.800013 9.637582 8.875980 9.655252 29 C 12.122751 10.992072 8.711364 7.961914 8.634744 30 C 10.778961 9.620705 7.368807 6.586358 7.302840 31 C 14.460923 13.209708 11.011630 10.272427 11.010595 32 H 1.081240 3.138974 4.471065 5.330486 5.011765 33 H 3.155530 1.079764 2.867900 3.406316 4.212527 34 H 4.545945 3.785783 3.839035 2.805753 2.179528 35 H 6.139070 6.765164 6.222403 5.474939 3.899487 36 H 6.015263 5.294008 2.916865 2.195719 2.687375 37 H 9.699962 7.925363 6.568020 5.718726 6.870648 38 H 11.521488 9.866596 8.188803 7.384606 8.449266 39 H 13.681856 12.138924 10.259465 9.483173 10.437146 40 H 12.512457 11.531550 9.160144 8.450506 9.000624 41 H 10.077844 9.080646 6.732414 5.970411 6.563135 42 H 3.752239 3.345767 1.087464 2.180834 2.838570 43 H 4.116785 2.785385 1.092828 2.158974 3.509811 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377276 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025343 4.291218 3.017902 22 C 4.542039 5.719388 6.143394 5.516847 4.321326 23 C 6.512397 7.710779 8.310961 7.843278 6.713808 24 C 6.611920 7.705115 8.076173 7.444845 6.350596 25 C 7.918789 8.923534 9.173254 8.481613 7.461719 26 C 9.048062 10.087920 10.429786 9.805894 8.779424 27 C 10.274841 11.252494 11.502966 10.835872 9.863532 28 C 10.512691 11.390282 11.470373 10.711906 9.817423 29 C 9.563377 10.378047 10.344807 9.517386 8.662215 30 C 8.235525 9.107319 9.143152 8.333472 7.411440 31 C 11.874554 12.704452 12.722692 11.945292 11.101863 32 H 5.081239 5.343057 5.606776 5.495152 5.187865 33 H 4.344358 5.495271 6.406967 6.274927 5.289115 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407737 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889014 4.886686 3.923040 2.705327 37 H 7.373267 8.577151 9.254773 8.856248 7.742869 38 H 9.094095 10.200999 10.680380 10.143464 9.077588 39 H 11.157540 12.158848 12.469241 11.843758 10.861407 40 H 9.974411 10.692402 10.519173 9.629848 8.862704 41 H 7.566462 8.371249 8.294773 7.413866 6.528236 42 H 4.069329 5.030811 5.122384 4.188504 2.936209 43 H 4.478741 5.719362 6.189898 5.502331 4.193152 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818922 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557838 1.476270 0.000000 26 C 6.052306 4.755189 3.029167 2.516730 1.405228 27 C 7.250989 6.013639 4.416900 3.789419 2.429174 28 C 7.444940 6.358963 5.234855 4.283653 2.807575 29 C 6.491241 5.566517 4.981841 3.770189 2.428846 30 C 5.122778 4.178871 3.803516 2.488645 1.405704 31 C 8.826960 7.775737 6.642639 5.716691 4.240630 32 H 6.660446 7.865245 9.919522 10.075917 11.420018 33 H 4.680630 5.299898 6.649723 7.247970 8.695839 34 H 3.901139 4.643726 6.321594 6.648675 8.021575 35 H 6.056084 7.133772 9.250710 8.982393 10.017963 36 H 1.083880 2.089340 4.480786 3.885765 4.940462 37 H 4.865382 3.509844 1.080517 2.234557 2.943702 38 H 6.238687 4.872800 2.722866 2.752465 2.168749 39 H 8.187655 6.903822 5.070728 4.664785 3.412141 40 H 6.967711 6.204577 5.926640 4.637591 3.412105 41 H 4.488165 3.785047 4.076887 2.677505 2.150975 42 H 2.712824 3.905885 6.132443 5.934985 7.127303 43 H 2.765221 3.473865 5.222149 5.384239 6.697777 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433056 2.460434 3.728854 32 H 12.560932 13.811450 14.033405 13.027248 11.697701 33 H 9.554584 10.907178 11.467399 10.768899 9.397704 34 H 9.037732 10.320443 10.698349 9.861094 8.512318 35 H 11.270654 12.297889 12.211726 11.069582 9.922707 36 H 6.274856 7.346704 7.334847 6.233902 4.933035 37 H 2.893757 4.230596 5.283436 5.316148 4.323850 38 H 1.084368 2.131810 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338649 9.488074 9.596275 8.567997 7.280312 43 H 7.717176 8.966715 9.322586 8.502591 7.175802 31 32 33 34 35 31 C 0.000000 32 H 15.394315 0.000000 33 H 12.888246 4.169710 0.000000 34 H 12.087718 5.279944 3.880114 0.000000 35 H 13.420587 6.260898 7.392839 4.274395 0.000000 36 H 8.653971 6.855801 5.464895 4.526469 5.862966 37 H 6.618834 10.758318 7.262204 7.075686 10.179825 38 H 4.588075 12.561571 9.286275 8.955234 11.550135 39 H 2.678282 14.695422 11.625152 11.135801 13.265627 40 H 2.681387 13.367479 11.395345 10.372378 11.185817 41 H 4.605843 10.951812 8.968536 7.956018 9.060787 42 H 10.920449 4.594642 3.848514 4.533207 6.157554 43 H 10.698615 5.142811 2.789334 4.530248 7.271512 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633224 2.222184 0.000000 39 H 8.349038 4.673286 2.454424 0.000000 40 H 6.552879 6.340784 4.963503 4.307965 0.000000 41 H 4.120352 4.806892 4.304907 4.963067 2.480752 42 H 2.699989 7.107931 8.515246 10.422584 8.900291 43 H 3.316401 6.056002 7.685186 9.791463 9.029268 41 42 43 41 H 0.000000 42 H 6.537799 0.000000 43 H 6.659588 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101340 0.0577630 0.0546149 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1875307960 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000049 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3136 3015. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3482 2671. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 -0.000000005 -0.000000141 2 9 -0.000000582 0.000000232 0.000000233 3 9 -0.000000312 0.000000131 0.000000056 4 8 -0.000000156 0.000000151 -0.000000140 5 1 -0.000000146 0.000000100 -0.000000070 6 7 -0.000000516 0.000000387 -0.000000430 7 7 -0.000000462 0.000000321 -0.000000197 8 7 -0.000000336 0.000000262 -0.000000325 9 7 0.000000189 -0.000000111 0.000000007 10 7 0.000000894 -0.000000579 0.000000302 11 6 -0.000000553 0.000000378 -0.000000344 12 6 -0.000000387 0.000000334 -0.000000314 13 6 -0.000000179 0.000000179 -0.000000243 14 6 -0.000000244 0.000000081 -0.000000023 15 6 -0.000000299 0.000000196 -0.000000005 16 6 -0.000000361 0.000000182 0.000000111 17 6 -0.000000501 0.000000235 0.000000232 18 6 -0.000000574 0.000000170 0.000000259 19 6 -0.000000447 0.000000270 0.000000252 20 6 -0.000000270 0.000000112 0.000000181 21 6 -0.000000050 0.000000046 0.000000048 22 6 0.000000123 -0.000000061 -0.000000087 23 6 0.000000324 -0.000000184 -0.000000092 24 6 0.000000316 -0.000000133 -0.000000018 25 6 0.000000442 -0.000000245 0.000000079 26 6 0.000000547 -0.000000331 0.000000105 27 6 0.000000673 -0.000000346 0.000000112 28 6 0.000000672 -0.000000418 0.000000202 29 6 0.000000538 -0.000000415 0.000000295 30 6 0.000000428 -0.000000252 0.000000195 31 6 0.000000817 -0.000000542 0.000000201 32 1 -0.000000664 0.000000465 -0.000000332 33 1 -0.000000288 0.000000255 -0.000000431 34 1 -0.000000353 0.000000185 0.000000026 35 1 -0.000000613 0.000000254 0.000000371 36 1 -0.000000080 -0.000000012 0.000000039 37 1 0.000000391 -0.000000207 -0.000000096 38 1 0.000000581 -0.000000331 -0.000000039 39 1 0.000000790 -0.000000455 0.000000066 40 1 0.000000536 -0.000000391 0.000000300 41 1 0.000000326 -0.000000237 0.000000194 42 1 -0.000000229 0.000000175 -0.000000185 43 1 -0.000000132 0.000000154 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000894 RMS 0.000000333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000023 Search for a local minimum. Step number 102 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= 9.09D-12 DEPred=-4.10D-11 R=-2.22D-01 Trust test=-2.22D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 Eigenvalues --- 0.00089 0.00360 0.00428 0.00456 0.00861 Eigenvalues --- 0.01209 0.01471 0.01490 0.01623 0.01740 Eigenvalues --- 0.01762 0.01847 0.01955 0.01988 0.02019 Eigenvalues --- 0.02020 0.02059 0.02084 0.02089 0.02127 Eigenvalues --- 0.02138 0.02141 0.02161 0.02173 0.02255 Eigenvalues --- 0.02310 0.02345 0.02415 0.02444 0.02461 Eigenvalues --- 0.02645 0.03837 0.04529 0.04625 0.04962 Eigenvalues --- 0.05518 0.06284 0.06345 0.07096 0.07688 Eigenvalues --- 0.07826 0.08018 0.09528 0.12721 0.13134 Eigenvalues --- 0.15290 0.15451 0.15768 0.15873 0.15995 Eigenvalues --- 0.16000 0.16007 0.16012 0.16026 0.16180 Eigenvalues --- 0.16308 0.17303 0.19100 0.19827 0.22033 Eigenvalues --- 0.22651 0.22819 0.23037 0.23234 0.23754 Eigenvalues --- 0.23946 0.24321 0.24494 0.24604 0.24918 Eigenvalues --- 0.25061 0.25185 0.25534 0.25783 0.26068 Eigenvalues --- 0.26464 0.28323 0.31139 0.32997 0.33813 Eigenvalues --- 0.34450 0.34739 0.35077 0.35213 0.35321 Eigenvalues --- 0.35387 0.35406 0.35487 0.35576 0.35714 Eigenvalues --- 0.35973 0.36007 0.36433 0.36799 0.39212 Eigenvalues --- 0.39445 0.39953 0.40474 0.41942 0.42030 Eigenvalues --- 0.42353 0.43195 0.44215 0.44349 0.44967 Eigenvalues --- 0.45119 0.45925 0.46127 0.46202 0.48467 Eigenvalues --- 0.49282 0.49974 0.50698 0.51067 0.51195 Eigenvalues --- 0.52373 0.53332 0.54346 0.54841 0.56807 Eigenvalues --- 0.58799 0.64873 1.25629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-6.06132629D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.89950551D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 0.00000 0.00000 0.00000 0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 -0.00000 0.00000 -0.00000 -0.00000 1.83088 R6 2.68544 -0.00000 0.00000 -0.00000 -0.00000 2.68544 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 0.00000 0.00000 0.00000 0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 -0.00000 0.00000 -0.00000 -0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R15 2.19885 -0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 0.00000 0.00000 0.00000 0.00000 2.94440 R19 2.05501 0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06515 R21 2.97779 0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 -0.00000 0.00000 -0.00000 -0.00000 2.64308 R25 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R26 2.04569 0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 -0.00000 0.00000 -0.00000 -0.00000 2.61958 R32 2.04824 -0.00000 0.00000 -0.00000 -0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 -0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 -0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 -0.00000 -0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 -0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 0.00000 0.00000 0.00000 0.00000 1.90218 A3 1.78875 -0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 0.00000 0.00000 0.00000 0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.14959 0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 -0.00000 0.00000 -0.00000 -0.00000 2.21362 A14 2.14148 0.00000 0.00000 0.00000 0.00000 2.14148 A15 1.97179 -0.00000 0.00000 -0.00000 -0.00000 1.97179 A16 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87489 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 -0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 -0.00000 -0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A25 1.93722 -0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 0.00000 0.00000 0.00000 0.00000 1.86239 A27 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 0.00000 0.00000 2.06609 A34 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A35 2.12718 -0.00000 0.00000 -0.00000 -0.00000 2.12718 A36 2.05167 -0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A41 2.10255 -0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 -0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 0.00000 0.00000 -0.00000 -0.00000 2.23936 A44 2.03706 0.00000 0.00000 0.00000 0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 -0.00000 0.00000 -0.00000 -0.00000 2.12990 A49 1.94979 -0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23377 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 -0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13372 D5 -2.91543 0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 -0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 -0.00000 0.00000 0.00000 0.00000 0.00270 D9 3.13726 -0.00000 0.00000 0.00000 0.00000 3.13726 D10 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D11 3.13497 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D12 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 0.00000 0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 0.00000 0.00000 0.00502 D17 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D18 3.11886 -0.00000 0.00000 -0.00000 -0.00000 3.11886 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 0.00000 0.00000 0.00000 0.00000 1.79790 D21 -0.31735 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39210 0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31321 0.00000 0.00000 0.00001 0.00001 -1.31320 D24 2.85473 0.00000 0.00000 0.00001 0.00001 2.85474 D25 0.77998 0.00000 0.00000 0.00001 0.00001 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12486 0.00000 0.00000 0.00001 0.00001 1.12487 D31 -0.97855 0.00000 0.00000 0.00001 0.00001 -0.97854 D32 -3.04393 0.00000 0.00000 0.00001 0.00001 -3.04393 D33 -3.06636 0.00000 0.00000 0.00000 0.00000 -3.06636 D34 1.11342 0.00000 0.00000 0.00001 0.00001 1.11342 D35 -0.95197 0.00000 0.00000 0.00000 0.00000 -0.95197 D36 -0.98295 0.00000 0.00000 0.00001 0.00001 -0.98294 D37 -3.08636 0.00000 0.00000 0.00001 0.00001 -3.08635 D38 1.13144 0.00000 0.00000 0.00001 0.00001 1.13145 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 0.00000 0.00000 -0.00000 -0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 -0.00000 -0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 0.00000 0.00000 0.00000 0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91755 D48 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25803 D50 -0.87746 -0.00000 0.00000 0.00000 0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 0.00000 0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05728 D55 0.05675 -0.00000 0.00000 -0.00000 -0.00000 0.05675 D56 -3.13049 -0.00000 0.00000 -0.00000 -0.00000 -3.13049 D57 -3.02985 -0.00000 0.00000 -0.00000 -0.00000 -3.02985 D58 0.06609 -0.00000 0.00000 -0.00000 -0.00000 0.06609 D59 -3.13614 -0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 0.00000 0.00000 0.00000 0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 -0.00000 -0.00000 -3.11830 D64 0.08764 -0.00000 0.00000 -0.00000 -0.00000 0.08764 D65 0.08462 -0.00000 0.00000 -0.00000 -0.00000 0.08462 D66 -2.99263 -0.00000 0.00000 -0.00000 -0.00000 -2.99263 D67 -0.03861 0.00000 0.00000 0.00000 0.00000 -0.03861 D68 3.03560 0.00000 0.00000 0.00000 0.00000 3.03560 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.03629 0.00000 0.00000 0.00000 0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 0.00000 0.00000 0.00000 0.00000 -3.12473 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 0.00000 0.00000 -0.00001 -0.00001 -3.12686 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00490 D79 -3.08529 -0.00000 0.00000 -0.00004 -0.00004 -3.08533 D80 0.05611 -0.00000 0.00000 -0.00004 -0.00004 0.05607 D81 0.06663 -0.00000 0.00000 -0.00004 -0.00004 0.06658 D82 -3.07516 -0.00000 0.00000 -0.00004 -0.00004 -3.07520 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13928 D84 0.00746 0.00000 0.00000 -0.00000 -0.00000 0.00746 D85 0.00250 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 -0.00000 0.00000 -0.00001 -0.00001 -3.13395 D87 3.13950 -0.00000 0.00000 0.00000 0.00000 3.13950 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13561 0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13889 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.177332D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176949 5.324438 7.730519 2 9 0 -0.345252 7.440254 1.384815 3 9 0 2.915207 10.183506 4.809109 4 8 0 2.686208 5.923074 5.016024 5 1 0 1.735572 5.738102 4.988322 6 7 0 5.237211 6.058939 1.638489 7 7 0 4.965536 8.136526 2.516591 8 7 0 4.761333 7.181331 3.468198 9 7 0 1.864877 7.709847 8.758799 10 7 0 -0.067459 9.173210 15.990911 11 6 0 5.246102 7.410401 1.445891 12 6 0 4.925249 5.954675 2.919461 13 6 0 4.394420 7.546033 4.821062 14 6 0 2.881238 7.326785 5.120912 15 6 0 1.987801 8.114019 4.088868 16 6 0 1.181342 7.416933 3.179035 17 6 0 0.431730 8.130416 2.250211 18 6 0 0.407735 9.530775 2.237848 19 6 0 1.238087 10.190913 3.119454 20 6 0 2.023812 9.509812 4.007008 21 6 0 2.526955 7.837113 6.468036 22 6 0 2.183642 7.112162 7.598609 23 6 0 1.746368 5.482863 9.371887 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077180 6.425038 12.171949 27 6 0 0.734206 6.899689 13.431091 28 6 0 0.574092 8.280096 13.638616 29 6 0 0.763067 9.173589 12.570388 30 6 0 1.105553 8.688934 11.315391 31 6 0 0.220107 8.773631 14.936601 32 1 0 5.471134 7.870673 0.493740 33 1 0 4.806392 5.042277 3.484522 34 1 0 1.164848 6.335419 3.135100 35 1 0 -0.299284 10.040440 1.586040 36 1 0 2.527815 8.913273 6.597167 37 1 0 1.593137 4.604663 9.982462 38 1 0 1.200893 5.356293 12.036551 39 1 0 0.591011 6.210125 14.255382 40 1 0 0.640033 10.238924 12.730605 41 1 0 1.252171 9.372721 10.488037 42 1 0 4.647680 8.595005 4.955577 43 1 0 4.965728 6.936637 5.525702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148855 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271596 0.000000 5 H 2.808127 4.495821 4.602746 0.968861 0.000000 6 N 6.856933 5.756412 5.697069 4.234834 4.856521 7 N 6.547450 5.474502 3.694538 4.042508 4.721712 8 N 5.319255 5.521298 3.770846 2.878388 3.680885 9 N 2.616281 7.702791 4.777262 4.227944 4.256876 10 N 9.385333 14.711163 11.616784 11.772604 11.666526 11 C 7.298458 5.591767 4.943118 4.638000 5.260154 12 C 5.576435 5.686849 5.049163 3.067552 3.808035 13 C 4.279906 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107423 2.355898 3.649295 2.805489 2.529657 17 C 6.399459 1.352381 4.114705 4.195802 3.862696 18 C 7.140926 2.380112 3.650323 5.091681 4.869562 19 C 6.769487 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852026 2.899713 2.407747 2.687320 22 C 1.792596 6.716709 4.213033 2.887256 2.983690 23 C 1.704285 8.485256 6.654410 4.477793 4.391003 24 C 2.575613 8.616096 6.109847 4.933608 4.885113 25 C 4.012640 9.845490 7.107092 6.396306 6.324686 26 C 4.706072 10.927773 8.468520 7.351748 7.246369 27 C 6.087647 12.106618 9.480443 8.693529 8.580931 28 C 6.797843 12.316905 9.330808 9.185079 9.090564 29 C 6.343450 11.373208 8.117209 8.445871 8.380696 30 C 5.031801 10.113375 6.916667 7.059070 7.009717 31 C 8.225192 13.628955 10.574374 10.612501 10.510914 32 H 8.349008 5.899967 5.523076 5.656855 6.221217 33 H 5.002207 6.057928 5.635898 2.759797 3.489344 34 H 4.812931 2.562139 4.546849 2.454066 2.029026 35 H 8.131852 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131306 2.227266 3.386206 3.646606 37 H 2.435192 9.258372 7.722366 5.253429 5.123125 38 H 4.415384 10.963254 8.858712 7.198278 7.078785 39 H 6.772996 12.963074 10.508173 9.478290 9.349397 40 H 7.177405 11.727331 8.241940 9.073486 9.022225 41 H 4.984748 9.442184 5.972711 6.625667 6.609917 42 H 4.949891 6.246051 2.355047 3.315153 4.079625 43 H 3.903548 6.753301 3.906443 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982929 6.054688 0.000000 10 N 15.615064 14.420924 13.568461 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822344 14.357886 13 C 3.612551 2.446517 1.448404 4.683075 12.137610 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559208 3.367412 2.991257 4.689000 12.124546 16 C 4.546154 3.908551 3.599369 5.629101 12.991849 17 C 5.268575 4.541629 4.596707 6.677762 13.789251 18 C 5.978020 4.774429 5.097790 6.925449 13.765914 19 C 5.937969 4.298584 4.646770 6.192799 12.977463 20 C 5.276775 3.572254 3.634029 5.083763 12.169660 21 C 5.816521 4.652982 3.797568 2.387915 9.959984 22 C 6.779130 5.883465 4.869247 1.343458 8.930067 23 C 8.504311 8.024965 6.843124 2.312873 7.792311 24 C 8.910694 8.072547 7.028156 1.347992 6.880270 25 C 10.333884 9.380046 8.391953 2.446206 5.404211 26 C 11.331093 10.548670 9.481574 3.731058 4.842222 27 C 12.651063 11.771161 10.749713 4.874945 3.516282 28 C 13.064504 11.958463 11.053401 5.079756 2.596638 29 C 12.215786 10.946008 10.139284 4.229035 3.519907 30 C 10.845732 9.624110 8.787265 2.841011 4.844684 31 C 14.469993 13.310960 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018988 16.508631 33 H 2.151057 3.246012 2.139590 6.602002 14.043816 34 H 4.347462 4.251090 3.709612 5.831388 13.222840 35 H 6.819669 5.675310 6.109572 7.846256 14.432814 36 H 6.330603 4.816318 4.216476 2.561323 9.749125 37 H 9.220417 8.921119 7.688454 3.348636 7.728561 38 H 11.176103 10.608104 9.456435 4.089468 5.640437 39 H 13.446041 12.674648 11.605954 5.838178 3.496500 40 H 12.713826 11.289647 10.588965 4.865359 3.502268 41 H 10.255545 8.880384 8.148285 2.476050 5.662406 42 H 4.216902 2.501978 2.055162 4.794996 12.014384 43 H 3.994306 3.239519 2.082060 4.545992 11.826065 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302583 1.558108 0.000000 15 C 4.254048 3.828691 2.578862 1.575779 0.000000 16 C 4.418836 4.027706 3.610649 2.582374 1.401463 17 C 4.933917 5.037208 4.759590 3.858346 2.408793 18 C 5.341627 5.801812 5.148384 4.391793 2.816040 19 C 5.157155 5.619686 4.455704 3.861218 2.411498 20 C 4.620606 4.715941 3.184163 2.596453 1.398655 21 C 5.726935 4.678437 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576387 2.582961 3.655182 23 C 8.876089 7.208446 5.654985 4.770615 5.906908 24 C 9.076188 7.634023 5.697122 4.821062 5.816157 25 C 10.439633 9.060366 7.015973 6.190125 7.090584 26 C 11.549856 10.031820 8.142250 7.333819 8.307713 27 C 12.816515 11.355715 9.378034 8.593675 9.503854 28 C 13.086122 11.800018 9.637583 8.875979 9.655250 29 C 12.122742 10.992068 8.711355 7.961911 8.634747 30 C 10.778952 9.620700 7.368797 6.586355 7.302843 31 C 14.460922 13.209713 11.011630 10.272426 11.010593 32 H 1.081240 3.138974 4.471065 5.330487 5.011763 33 H 3.155530 1.079764 2.867900 3.406313 4.212515 34 H 4.545948 3.785773 3.839035 2.805753 2.179528 35 H 6.139059 6.765148 6.222403 5.474939 3.899487 36 H 6.015259 5.294007 2.916865 2.195719 2.687376 37 H 9.699967 7.925370 6.568020 5.718726 6.870647 38 H 11.521508 9.866622 8.188825 7.384610 8.449257 39 H 13.681871 12.138944 10.259481 9.483175 10.437138 40 H 12.512441 11.531540 9.160128 8.450502 9.000629 41 H 10.077827 9.080632 6.732394 5.970406 6.563144 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785386 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542039 5.719388 6.143394 5.516848 4.321327 23 C 6.512395 7.710777 8.310960 7.843278 6.713808 24 C 6.611918 7.705113 8.076172 7.444845 6.350595 25 C 7.918786 8.923531 9.173252 8.481611 7.461718 26 C 9.048049 10.087904 10.429771 9.805884 8.779419 27 C 10.274829 11.252478 11.502952 10.835862 9.863527 28 C 10.512688 11.390278 11.470370 10.711903 9.817421 29 C 9.563383 10.378056 10.344817 9.517392 8.662216 30 C 8.235533 9.107330 9.143163 8.333480 7.411443 31 C 11.874550 12.704448 12.722688 11.945289 11.101860 32 H 5.081241 5.343056 5.606769 5.495141 5.187857 33 H 4.344341 5.495252 6.406949 6.274912 5.289103 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373266 8.577151 9.254773 8.856248 7.742869 38 H 9.094075 10.200972 10.680355 10.143449 9.077581 39 H 11.157523 12.158824 12.469219 11.843744 10.861400 40 H 9.974423 10.692420 10.519191 9.629859 8.862707 41 H 7.566481 8.371274 8.294798 7.413882 6.528243 42 H 4.069331 5.030814 5.122387 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052307 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178870 3.803517 2.488645 1.405704 31 C 8.826959 7.775736 6.642640 5.716692 4.240630 32 H 6.660445 7.865246 9.919527 10.075919 11.420019 33 H 4.680630 5.299901 6.649731 7.247978 8.695848 34 H 3.901139 4.643725 6.321593 6.648673 8.021572 35 H 6.056085 7.133773 9.250709 8.982392 10.017961 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238691 4.872803 2.722866 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926642 4.637591 3.412105 41 H 4.488159 3.785045 4.076889 2.677504 2.150975 42 H 2.712822 3.905883 6.132441 5.934984 7.127301 43 H 2.765224 3.473867 5.222152 5.384244 6.697783 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560942 13.811457 14.033403 13.027237 11.697690 33 H 9.554603 10.907196 11.467408 10.768899 9.397703 34 H 9.037719 10.320431 10.698346 9.861100 8.512327 35 H 11.270637 12.297872 12.211723 11.069594 9.922721 36 H 6.274858 7.346705 7.334845 6.233897 4.933031 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338660 9.488083 9.596272 8.567982 7.280296 43 H 7.717198 8.966734 9.322592 8.502583 7.175792 31 32 33 34 35 31 C 0.000000 32 H 15.394312 0.000000 33 H 12.888255 4.169710 0.000000 34 H 12.087715 5.279951 3.880097 0.000000 35 H 13.420583 6.260889 7.392820 4.274395 0.000000 36 H 8.653969 6.855797 5.464895 4.526468 5.862968 37 H 6.618837 10.758324 7.262213 7.075685 10.179825 38 H 4.588075 12.561590 9.286303 8.955212 11.550106 39 H 2.678282 14.695435 11.625176 11.135783 13.265600 40 H 2.681387 13.367461 11.395338 10.372391 11.185841 41 H 4.605842 10.951793 8.968526 7.956037 9.060818 42 H 10.920446 4.594641 3.848515 4.533209 6.157558 43 H 10.698621 5.142810 2.789337 4.530245 7.271511 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633229 2.222180 0.000000 39 H 8.349040 4.673287 2.454423 0.000000 40 H 6.552872 6.340788 4.963502 4.307965 0.000000 41 H 4.120344 4.806896 4.304907 4.963067 2.480752 42 H 2.699988 7.107928 8.515268 10.422599 8.900267 43 H 3.316405 6.056004 7.685221 9.791490 9.029251 41 42 43 41 H 0.000000 42 H 6.537770 0.000000 43 H 6.659563 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877795385 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.chk" B after Tr= 0.000039 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2505 1691. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2029 759. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000152 -0.000000042 -0.000000152 2 9 -0.000000562 0.000000257 0.000000256 3 9 -0.000000290 0.000000126 0.000000052 4 8 -0.000000129 0.000000090 -0.000000163 5 1 -0.000000157 0.000000101 -0.000000053 6 7 -0.000000533 0.000000329 -0.000000406 7 7 -0.000000442 0.000000313 -0.000000261 8 7 -0.000000344 0.000000261 -0.000000342 9 7 0.000000206 -0.000000131 0.000000011 10 7 0.000000891 -0.000000577 0.000000325 11 6 -0.000000561 0.000000466 -0.000000290 12 6 -0.000000335 0.000000292 -0.000000357 13 6 -0.000000230 0.000000179 -0.000000231 14 6 -0.000000174 0.000000178 -0.000000075 15 6 -0.000000321 0.000000119 0.000000067 16 6 -0.000000388 0.000000199 0.000000078 17 6 -0.000000468 0.000000243 0.000000218 18 6 -0.000000508 0.000000228 0.000000315 19 6 -0.000000477 0.000000151 0.000000219 20 6 -0.000000358 0.000000208 0.000000127 21 6 -0.000000058 0.000000008 -0.000000048 22 6 0.000000063 -0.000000006 -0.000000030 23 6 0.000000297 -0.000000164 -0.000000068 24 6 0.000000291 -0.000000160 0.000000046 25 6 0.000000440 -0.000000267 0.000000074 26 6 0.000000565 -0.000000342 0.000000052 27 6 0.000000684 -0.000000384 0.000000115 28 6 0.000000674 -0.000000429 0.000000208 29 6 0.000000535 -0.000000368 0.000000246 30 6 0.000000423 -0.000000260 0.000000179 31 6 0.000000798 -0.000000516 0.000000248 32 1 -0.000000666 0.000000448 -0.000000333 33 1 -0.000000282 0.000000276 -0.000000422 34 1 -0.000000359 0.000000194 0.000000029 35 1 -0.000000608 0.000000238 0.000000404 36 1 -0.000000057 0.000000026 0.000000036 37 1 0.000000396 -0.000000207 -0.000000096 38 1 0.000000595 -0.000000330 -0.000000033 39 1 0.000000791 -0.000000470 0.000000081 40 1 0.000000533 -0.000000374 0.000000304 41 1 0.000000325 -0.000000228 0.000000191 42 1 -0.000000227 0.000000168 -0.000000216 43 1 -0.000000128 0.000000154 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000891 RMS 0.000000332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000011 Search for a local minimum. Step number 103 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 103 DE= -6.91D-11 DEPred=-4.18D-12 R= 1.65D+01 Trust test= 1.65D+01 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00089 0.00350 0.00432 0.00449 0.00867 Eigenvalues --- 0.01204 0.01470 0.01491 0.01623 0.01740 Eigenvalues --- 0.01762 0.01847 0.01958 0.02000 0.02019 Eigenvalues --- 0.02023 0.02060 0.02084 0.02089 0.02127 Eigenvalues --- 0.02137 0.02142 0.02161 0.02173 0.02255 Eigenvalues --- 0.02313 0.02345 0.02416 0.02444 0.02464 Eigenvalues --- 0.02646 0.03834 0.04527 0.04625 0.04963 Eigenvalues --- 0.05520 0.06321 0.06354 0.07099 0.07678 Eigenvalues --- 0.07833 0.08018 0.09538 0.12725 0.13100 Eigenvalues --- 0.15288 0.15473 0.15786 0.15871 0.15995 Eigenvalues --- 0.16001 0.16007 0.16013 0.16026 0.16181 Eigenvalues --- 0.16305 0.17316 0.19103 0.19829 0.22037 Eigenvalues --- 0.22656 0.22827 0.23049 0.23210 0.23749 Eigenvalues --- 0.23947 0.24319 0.24493 0.24605 0.24917 Eigenvalues --- 0.25059 0.25177 0.25534 0.25782 0.26089 Eigenvalues --- 0.26481 0.28345 0.31231 0.33028 0.33868 Eigenvalues --- 0.34448 0.34729 0.35079 0.35217 0.35323 Eigenvalues --- 0.35388 0.35407 0.35484 0.35576 0.35713 Eigenvalues --- 0.35979 0.36011 0.36431 0.36783 0.39193 Eigenvalues --- 0.39420 0.39888 0.40462 0.41941 0.41999 Eigenvalues --- 0.42315 0.43185 0.44201 0.44389 0.44990 Eigenvalues --- 0.45119 0.45934 0.46123 0.46203 0.48493 Eigenvalues --- 0.49236 0.50015 0.50709 0.51025 0.51248 Eigenvalues --- 0.52382 0.53337 0.54330 0.54833 0.56689 Eigenvalues --- 0.58839 0.64977 1.25626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-9.86715173D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.94172736D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 0.00000 0.00000 0.00000 0.00000 3.38752 R2 3.22063 0.00000 0.00000 0.00000 0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 -0.00000 0.00000 -0.00000 -0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 0.00000 0.00000 0.00000 0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 -0.00000 0.00000 -0.00000 -0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R12 2.73709 0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R15 2.19885 0.00000 0.00000 0.00000 0.00000 2.19885 R16 2.04325 0.00000 0.00000 0.00000 0.00000 2.04325 R17 2.04046 -0.00000 0.00000 -0.00000 -0.00000 2.04046 R18 2.94440 0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 -0.00000 0.00000 -0.00000 -0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 -0.00000 0.00000 0.00000 0.00000 2.97779 R22 2.80336 -0.00000 0.00000 -0.00000 -0.00000 2.80336 R23 2.64838 -0.00000 0.00000 -0.00000 -0.00000 2.64838 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 -0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 -0.00000 0.00000 -0.00000 -0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 -0.00000 0.00000 -0.00000 -0.00000 2.60652 R29 2.05667 -0.00000 0.00000 -0.00000 -0.00000 2.05667 R30 2.58348 -0.00000 0.00000 -0.00000 -0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 -0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 0.00000 0.00000 0.00000 0.00000 2.64729 R34 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R35 2.78975 0.00000 0.00000 0.00000 0.00000 2.78975 R36 2.65550 0.00000 0.00000 0.00000 0.00000 2.65550 R37 2.65639 0.00000 0.00000 0.00000 0.00000 2.65639 R38 2.62418 0.00000 0.00000 0.00000 0.00000 2.62418 R39 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R40 2.65520 -0.00000 0.00000 -0.00000 -0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 -0.00000 0.00000 -0.00000 -0.00000 2.65582 R43 2.70808 -0.00000 0.00000 -0.00000 -0.00000 2.70808 R44 2.62339 -0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R46 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.54990 0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 -0.00000 0.00000 -0.00000 -0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 0.00000 0.00000 0.00000 0.00000 1.91102 A6 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 -0.00000 0.00000 -0.00000 -0.00000 2.26196 A8 1.96579 0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 -0.00000 -0.00000 2.14959 A11 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 -0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 -0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 -0.00000 -0.00000 1.91387 A21 1.83183 -0.00000 0.00000 -0.00000 -0.00000 1.83183 A22 1.94693 0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 -0.00000 0.00000 -0.00000 -0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 -0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 0.00000 0.00000 -0.00000 -0.00000 2.05167 A37 2.07673 0.00000 0.00000 0.00000 0.00000 2.07673 A38 2.15286 -0.00000 0.00000 0.00000 0.00000 2.15286 A39 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 0.00000 0.00000 0.00000 0.00000 2.10255 A42 2.11809 0.00000 0.00000 -0.00000 -0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 -0.00000 -0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 -0.00000 0.00000 -0.00000 -0.00000 1.94979 A50 2.09959 0.00000 0.00000 0.00000 0.00000 2.09959 A51 2.23378 0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 -0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 0.00000 0.00000 0.00000 0.00000 2.09366 A54 2.19003 -0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A56 2.08407 0.00000 0.00000 0.00000 0.00000 2.08407 A57 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A58 2.10820 -0.00000 0.00000 -0.00000 -0.00000 2.10820 A59 2.10548 -0.00000 0.00000 -0.00000 -0.00000 2.10548 A60 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 A61 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A63 2.09153 0.00000 0.00000 0.00000 0.00000 2.09153 A64 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A65 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 -0.00000 0.00000 -0.00000 -0.00000 2.09753 A67 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A68 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A69 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A70 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A71 2.07715 -0.00000 0.00000 -0.00000 -0.00000 2.07715 A72 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A73 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 -0.00000 0.00000 -0.00000 -0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D4 3.13372 0.00000 0.00000 0.00000 0.00000 3.13372 D5 -2.91543 -0.00000 0.00000 -0.00000 -0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 -0.00000 -0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 -0.00000 -0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11886 -0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 0.00000 0.00000 -0.00000 -0.00000 1.79790 D21 -0.31734 -0.00000 0.00000 -0.00000 -0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 -0.00000 -0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 -0.00000 -0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 -0.00000 -0.00000 2.85474 D25 0.77999 -0.00000 0.00000 -0.00000 -0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 0.00000 0.00000 0.00000 0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 -0.00000 -0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 -0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13144 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 0.00000 0.00000 -0.00000 -0.00000 -1.91755 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25803 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 0.00000 0.00000 0.00000 0.00000 -3.10786 D52 -0.03006 0.00000 0.00000 0.00000 0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 -0.00000 0.00000 -0.00000 -0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 -0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 -0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 -0.00000 -0.00000 -3.12473 D73 -3.08065 0.00000 0.00000 0.00000 0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 -0.00000 -0.00000 0.01085 D75 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 -0.00000 0.00000 -0.00000 -0.00000 -3.12686 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00490 D79 -3.08533 0.00000 0.00000 -0.00000 -0.00000 -3.08533 D80 0.05607 0.00000 0.00000 0.00000 0.00000 0.05607 D81 0.06658 -0.00000 0.00000 -0.00000 -0.00000 0.06658 D82 -3.07520 -0.00000 0.00000 -0.00000 -0.00000 -3.07520 D83 -3.13928 0.00000 0.00000 0.00000 0.00000 -3.13928 D84 0.00746 0.00000 0.00000 0.00000 0.00000 0.00746 D85 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D86 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D87 3.13950 -0.00000 0.00000 -0.00000 -0.00000 3.13950 D88 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 -0.00000 -0.00000 3.13562 D94 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D96 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D99 0.00111 0.00000 0.00000 0.00000 0.00000 0.00111 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D104 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.141775D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7926 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7043 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3524 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3754 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9689 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4211 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3651 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3225 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3637 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3238 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3538 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4484 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3435 -DE/DX = 0.0 ! ! R14 R(9,24) 1.348 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1636 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0812 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0798 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5581 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0875 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5758 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4835 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4015 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3987 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3906 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0825 -DE/DX = 0.0 ! ! R27 R(17,18) 1.4006 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3793 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0883 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3671 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3862 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0839 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4009 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0805 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4763 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4052 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4057 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3887 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4051 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0842 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4054 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4331 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3882 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0843 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0833 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8029 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.987 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4878 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2357 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4933 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.8873 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.6007 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.6315 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.3114 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1625 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5248 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.471 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.831 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6979 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.9755 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.423 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.2331 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.7614 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7674 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6569 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9559 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.5509 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.9659 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.7502 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.9948 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.707 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1961 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.4863 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.2422 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.2502 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.1438 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.508 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.378 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.653 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8786 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.5522 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.9878 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3499 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.5006 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.1225 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.4675 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.3578 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.3057 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7152 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9783 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2868 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6257 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.034 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.715 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2977 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9859 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.5603 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.9579 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4794 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6954 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4085 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.8961 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7911 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6353 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.573 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8594 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3049 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8356 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.8025 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.018 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1795 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8913 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8057 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.303 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7595 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.012 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2285 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9399 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9917 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3069 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 177.0636 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0513 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.5492 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -167.0417 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -47.0565 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.4532 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1548 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7516 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2587 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.6203 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1737 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.746 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0106 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5934 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2874 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.5975 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.6972 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.1877 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 103.0123 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.1823 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.0567 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.2409 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.5645 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.6901 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5951 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.8837 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6507 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.8789 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.4502 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.0662 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.4043 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.6892 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.7943 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.5437 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -56.3184 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.8348 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.8271 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.745 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.5334 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 113.7648 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.0237 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.3221 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8894 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.059 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.5913 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.8675 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.4822 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.3755 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.2748 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.0673 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.7224 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.176 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.169 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.2517 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.364 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.5976 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.7868 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.6876 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.1582 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.834 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6365 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.6652 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.0213 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.8485 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.465 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2124 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.927 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.2444 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.0792 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.8366 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.0336 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.508 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.6217 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4064 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.8429 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1559 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.2806 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7766 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.2126 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.8149 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.1958 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8678 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4272 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1429 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5621 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8804 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0689 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.13 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9206 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0535 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9492 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6575 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2382 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0507 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9958 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8455 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1079 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0634 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9676 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9833 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0143 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.028 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9767 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9408 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176949 5.324438 7.730519 2 9 0 -0.345252 7.440254 1.384815 3 9 0 2.915207 10.183506 4.809109 4 8 0 2.686208 5.923074 5.016024 5 1 0 1.735572 5.738102 4.988322 6 7 0 5.237211 6.058939 1.638489 7 7 0 4.965536 8.136526 2.516591 8 7 0 4.761333 7.181331 3.468198 9 7 0 1.864877 7.709847 8.758799 10 7 0 -0.067459 9.173210 15.990911 11 6 0 5.246102 7.410401 1.445891 12 6 0 4.925249 5.954675 2.919461 13 6 0 4.394420 7.546033 4.821062 14 6 0 2.881238 7.326785 5.120912 15 6 0 1.987801 8.114019 4.088868 16 6 0 1.181342 7.416933 3.179035 17 6 0 0.431730 8.130416 2.250211 18 6 0 0.407735 9.530775 2.237848 19 6 0 1.238087 10.190913 3.119454 20 6 0 2.023812 9.509812 4.007008 21 6 0 2.526955 7.837113 6.468036 22 6 0 2.183642 7.112162 7.598609 23 6 0 1.746368 5.482863 9.371887 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077180 6.425038 12.171949 27 6 0 0.734206 6.899689 13.431091 28 6 0 0.574092 8.280096 13.638616 29 6 0 0.763067 9.173589 12.570388 30 6 0 1.105553 8.688934 11.315391 31 6 0 0.220107 8.773631 14.936601 32 1 0 5.471134 7.870673 0.493740 33 1 0 4.806392 5.042277 3.484522 34 1 0 1.164848 6.335419 3.135100 35 1 0 -0.299284 10.040440 1.586040 36 1 0 2.527815 8.913273 6.597167 37 1 0 1.593137 4.604663 9.982462 38 1 0 1.200893 5.356293 12.036551 39 1 0 0.591011 6.210125 14.255382 40 1 0 0.640033 10.238924 12.730605 41 1 0 1.252171 9.372721 10.488037 42 1 0 4.647680 8.595005 4.955577 43 1 0 4.965728 6.936637 5.525702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148855 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271596 0.000000 5 H 2.808127 4.495821 4.602746 0.968861 0.000000 6 N 6.856933 5.756412 5.697069 4.234834 4.856521 7 N 6.547450 5.474502 3.694538 4.042508 4.721712 8 N 5.319255 5.521298 3.770846 2.878388 3.680885 9 N 2.616281 7.702791 4.777262 4.227944 4.256876 10 N 9.385333 14.711163 11.616784 11.772604 11.666526 11 C 7.298458 5.591767 4.943118 4.638000 5.260154 12 C 5.576435 5.686849 5.049163 3.067552 3.808035 13 C 4.279906 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107423 2.355898 3.649295 2.805489 2.529657 17 C 6.399459 1.352381 4.114705 4.195802 3.862696 18 C 7.140926 2.380112 3.650323 5.091681 4.869562 19 C 6.769487 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852026 2.899713 2.407747 2.687320 22 C 1.792596 6.716709 4.213033 2.887256 2.983690 23 C 1.704285 8.485256 6.654410 4.477793 4.391003 24 C 2.575613 8.616096 6.109847 4.933608 4.885113 25 C 4.012640 9.845490 7.107092 6.396306 6.324686 26 C 4.706072 10.927773 8.468520 7.351748 7.246369 27 C 6.087647 12.106618 9.480443 8.693529 8.580931 28 C 6.797843 12.316905 9.330808 9.185079 9.090564 29 C 6.343450 11.373208 8.117209 8.445871 8.380696 30 C 5.031801 10.113375 6.916667 7.059070 7.009717 31 C 8.225192 13.628955 10.574374 10.612501 10.510914 32 H 8.349008 5.899967 5.523076 5.656855 6.221217 33 H 5.002207 6.057928 5.635898 2.759797 3.489344 34 H 4.812931 2.562139 4.546849 2.454066 2.029026 35 H 8.131852 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131306 2.227266 3.386206 3.646606 37 H 2.435192 9.258372 7.722366 5.253429 5.123125 38 H 4.415384 10.963254 8.858712 7.198278 7.078785 39 H 6.772996 12.963074 10.508173 9.478290 9.349397 40 H 7.177405 11.727331 8.241940 9.073486 9.022225 41 H 4.984748 9.442184 5.972711 6.625667 6.609917 42 H 4.949891 6.246051 2.355047 3.315153 4.079625 43 H 3.903548 6.753301 3.906443 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982929 6.054688 0.000000 10 N 15.615064 14.420924 13.568461 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822344 14.357886 13 C 3.612551 2.446517 1.448404 4.683075 12.137610 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559208 3.367412 2.991257 4.689000 12.124546 16 C 4.546154 3.908551 3.599369 5.629101 12.991849 17 C 5.268575 4.541629 4.596707 6.677762 13.789251 18 C 5.978020 4.774429 5.097790 6.925449 13.765914 19 C 5.937969 4.298584 4.646770 6.192799 12.977463 20 C 5.276775 3.572254 3.634029 5.083763 12.169660 21 C 5.816521 4.652982 3.797568 2.387915 9.959984 22 C 6.779130 5.883465 4.869247 1.343458 8.930067 23 C 8.504311 8.024965 6.843124 2.312873 7.792311 24 C 8.910694 8.072547 7.028156 1.347992 6.880270 25 C 10.333884 9.380046 8.391953 2.446206 5.404211 26 C 11.331093 10.548670 9.481574 3.731058 4.842222 27 C 12.651063 11.771161 10.749713 4.874945 3.516282 28 C 13.064504 11.958463 11.053401 5.079756 2.596638 29 C 12.215786 10.946008 10.139284 4.229035 3.519907 30 C 10.845732 9.624110 8.787265 2.841011 4.844684 31 C 14.469993 13.310960 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018988 16.508631 33 H 2.151057 3.246012 2.139590 6.602002 14.043816 34 H 4.347462 4.251090 3.709612 5.831388 13.222840 35 H 6.819669 5.675310 6.109572 7.846256 14.432814 36 H 6.330603 4.816318 4.216476 2.561323 9.749125 37 H 9.220417 8.921119 7.688454 3.348636 7.728561 38 H 11.176103 10.608104 9.456435 4.089468 5.640437 39 H 13.446041 12.674648 11.605954 5.838178 3.496500 40 H 12.713826 11.289647 10.588965 4.865359 3.502268 41 H 10.255545 8.880384 8.148285 2.476050 5.662406 42 H 4.216902 2.501978 2.055162 4.794996 12.014384 43 H 3.994306 3.239519 2.082060 4.545992 11.826065 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302583 1.558108 0.000000 15 C 4.254048 3.828691 2.578862 1.575779 0.000000 16 C 4.418836 4.027706 3.610649 2.582374 1.401463 17 C 4.933917 5.037208 4.759590 3.858346 2.408793 18 C 5.341627 5.801812 5.148384 4.391793 2.816040 19 C 5.157155 5.619686 4.455704 3.861218 2.411498 20 C 4.620606 4.715941 3.184163 2.596453 1.398655 21 C 5.726935 4.678437 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576387 2.582961 3.655182 23 C 8.876089 7.208446 5.654985 4.770615 5.906908 24 C 9.076188 7.634023 5.697122 4.821062 5.816157 25 C 10.439633 9.060366 7.015973 6.190125 7.090584 26 C 11.549856 10.031820 8.142250 7.333819 8.307713 27 C 12.816515 11.355715 9.378034 8.593675 9.503854 28 C 13.086122 11.800018 9.637583 8.875979 9.655250 29 C 12.122742 10.992068 8.711355 7.961911 8.634747 30 C 10.778952 9.620700 7.368797 6.586355 7.302843 31 C 14.460922 13.209713 11.011630 10.272426 11.010593 32 H 1.081240 3.138974 4.471065 5.330487 5.011763 33 H 3.155530 1.079764 2.867900 3.406313 4.212515 34 H 4.545948 3.785773 3.839035 2.805753 2.179528 35 H 6.139059 6.765148 6.222403 5.474939 3.899487 36 H 6.015259 5.294007 2.916865 2.195719 2.687376 37 H 9.699967 7.925370 6.568020 5.718726 6.870647 38 H 11.521508 9.866622 8.188825 7.384610 8.449257 39 H 13.681871 12.138944 10.259481 9.483175 10.437138 40 H 12.512441 11.531540 9.160128 8.450502 9.000629 41 H 10.077827 9.080632 6.732394 5.970406 6.563144 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785386 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542039 5.719388 6.143394 5.516848 4.321327 23 C 6.512395 7.710777 8.310960 7.843278 6.713808 24 C 6.611918 7.705113 8.076172 7.444845 6.350595 25 C 7.918786 8.923531 9.173252 8.481611 7.461718 26 C 9.048049 10.087904 10.429771 9.805884 8.779419 27 C 10.274829 11.252478 11.502952 10.835862 9.863527 28 C 10.512688 11.390278 11.470370 10.711903 9.817421 29 C 9.563383 10.378056 10.344817 9.517392 8.662216 30 C 8.235533 9.107330 9.143163 8.333480 7.411443 31 C 11.874550 12.704448 12.722688 11.945289 11.101860 32 H 5.081241 5.343056 5.606769 5.495141 5.187857 33 H 4.344341 5.495252 6.406949 6.274912 5.289103 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373266 8.577151 9.254773 8.856248 7.742869 38 H 9.094075 10.200972 10.680355 10.143449 9.077581 39 H 11.157523 12.158824 12.469219 11.843744 10.861400 40 H 9.974423 10.692420 10.519191 9.629859 8.862707 41 H 7.566481 8.371274 8.294798 7.413882 6.528243 42 H 4.069331 5.030814 5.122387 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052307 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178870 3.803517 2.488645 1.405704 31 C 8.826959 7.775736 6.642640 5.716692 4.240630 32 H 6.660445 7.865246 9.919527 10.075919 11.420019 33 H 4.680630 5.299901 6.649731 7.247978 8.695848 34 H 3.901139 4.643725 6.321593 6.648673 8.021572 35 H 6.056085 7.133773 9.250709 8.982392 10.017961 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238691 4.872803 2.722866 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926642 4.637591 3.412105 41 H 4.488159 3.785045 4.076889 2.677504 2.150975 42 H 2.712822 3.905883 6.132441 5.934984 7.127301 43 H 2.765224 3.473867 5.222152 5.384244 6.697783 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560942 13.811457 14.033403 13.027237 11.697690 33 H 9.554603 10.907196 11.467408 10.768899 9.397703 34 H 9.037719 10.320431 10.698346 9.861100 8.512327 35 H 11.270637 12.297872 12.211723 11.069594 9.922721 36 H 6.274858 7.346705 7.334845 6.233897 4.933031 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338660 9.488083 9.596272 8.567982 7.280296 43 H 7.717198 8.966734 9.322592 8.502583 7.175792 31 32 33 34 35 31 C 0.000000 32 H 15.394312 0.000000 33 H 12.888255 4.169710 0.000000 34 H 12.087715 5.279951 3.880097 0.000000 35 H 13.420583 6.260889 7.392820 4.274395 0.000000 36 H 8.653969 6.855797 5.464895 4.526468 5.862968 37 H 6.618837 10.758324 7.262213 7.075685 10.179825 38 H 4.588075 12.561590 9.286303 8.955212 11.550106 39 H 2.678282 14.695435 11.625176 11.135783 13.265600 40 H 2.681387 13.367461 11.395338 10.372391 11.185841 41 H 4.605842 10.951793 8.968526 7.956037 9.060818 42 H 10.920446 4.594641 3.848515 4.533209 6.157558 43 H 10.698621 5.142810 2.789337 4.530245 7.271511 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633229 2.222180 0.000000 39 H 8.349040 4.673287 2.454423 0.000000 40 H 6.552872 6.340788 4.963502 4.307965 0.000000 41 H 4.120344 4.806896 4.304907 4.963067 2.480752 42 H 2.699988 7.107928 8.515268 10.422599 8.900267 43 H 3.316405 6.056004 7.685221 9.791490 9.029251 41 42 43 41 H 0.000000 42 H 6.537770 0.000000 43 H 6.659563 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95710 -24.70890 -24.70792 -19.19768 -14.42840 Alpha occ. eigenvalues -- -14.37228 -14.36115 -14.34809 -14.32887 -10.30487 Alpha occ. eigenvalues -- -10.29226 -10.27952 -10.27332 -10.27199 -10.26646 Alpha occ. eigenvalues -- -10.25661 -10.25570 -10.25149 -10.25128 -10.24248 Alpha occ. eigenvalues -- -10.23897 -10.23520 -10.23125 -10.22928 -10.22763 Alpha occ. eigenvalues -- -10.22603 -10.21982 -10.20860 -10.20276 -10.18690 Alpha occ. eigenvalues -- -8.01725 -5.98091 -5.97731 -5.97495 -1.21949 Alpha occ. eigenvalues -- -1.21236 -1.08343 -1.07320 -1.00122 -0.91930 Alpha occ. eigenvalues -- -0.91036 -0.89165 -0.87425 -0.85089 -0.83970 Alpha occ. eigenvalues -- -0.83802 -0.81083 -0.78071 -0.77786 -0.75352 Alpha occ. eigenvalues -- -0.74489 -0.72357 -0.67607 -0.66673 -0.64052 Alpha occ. eigenvalues -- -0.63413 -0.62030 -0.61371 -0.60704 -0.59670 Alpha occ. eigenvalues -- -0.58329 -0.57472 -0.55422 -0.54873 -0.53687 Alpha occ. eigenvalues -- -0.52860 -0.51946 -0.50874 -0.50202 -0.49588 Alpha occ. eigenvalues -- -0.48445 -0.47275 -0.46767 -0.46497 -0.45883 Alpha occ. eigenvalues -- -0.45503 -0.45161 -0.44681 -0.43888 -0.43697 Alpha occ. eigenvalues -- -0.43010 -0.42926 -0.42423 -0.41893 -0.41419 Alpha occ. eigenvalues -- -0.41155 -0.39329 -0.39095 -0.37985 -0.37816 Alpha occ. eigenvalues -- -0.37213 -0.36807 -0.36524 -0.35165 -0.34239 Alpha occ. eigenvalues -- -0.33277 -0.32801 -0.32655 -0.31847 -0.31126 Alpha occ. eigenvalues -- -0.29304 -0.28513 -0.28118 -0.27076 -0.26328 Alpha occ. eigenvalues -- -0.26046 -0.23945 -0.19219 Alpha virt. eigenvalues -- -0.16086 -0.08093 -0.03410 -0.02385 -0.00740 Alpha virt. eigenvalues -- -0.00528 0.00201 0.00544 0.02437 0.02751 Alpha virt. eigenvalues -- 0.04671 0.05235 0.06834 0.08971 0.09209 Alpha virt. eigenvalues -- 0.09585 0.10358 0.11514 0.12658 0.13033 Alpha virt. eigenvalues -- 0.13416 0.14067 0.14372 0.15299 0.15761 Alpha virt. eigenvalues -- 0.16274 0.16370 0.16536 0.17333 0.17794 Alpha virt. eigenvalues -- 0.18799 0.19174 0.19525 0.20488 0.21128 Alpha virt. eigenvalues -- 0.22408 0.22605 0.23860 0.24328 0.25466 Alpha virt. eigenvalues -- 0.26123 0.27478 0.28284 0.28847 0.30255 Alpha virt. eigenvalues -- 0.30907 0.31760 0.32880 0.33215 0.33869 Alpha virt. eigenvalues -- 0.34992 0.35804 0.37465 0.38805 0.39152 Alpha virt. eigenvalues -- 0.39916 0.41914 0.42955 0.43528 0.45724 Alpha virt. eigenvalues -- 0.46536 0.47053 0.47931 0.48134 0.48685 Alpha virt. eigenvalues -- 0.49090 0.49994 0.50698 0.51892 0.52259 Alpha virt. eigenvalues -- 0.52525 0.52819 0.53067 0.53480 0.54120 Alpha virt. eigenvalues -- 0.54598 0.54757 0.55756 0.55988 0.56352 Alpha virt. eigenvalues -- 0.56958 0.57578 0.57932 0.58407 0.58532 Alpha virt. eigenvalues -- 0.58851 0.59810 0.60505 0.60793 0.60802 Alpha virt. eigenvalues -- 0.62365 0.62669 0.63474 0.63956 0.64702 Alpha virt. eigenvalues -- 0.64864 0.65198 0.65251 0.65629 0.66442 Alpha virt. eigenvalues -- 0.68660 0.68756 0.69226 0.70086 0.70684 Alpha virt. eigenvalues -- 0.70988 0.71299 0.72388 0.73378 0.74284 Alpha virt. eigenvalues -- 0.74712 0.75584 0.75813 0.76232 0.76825 Alpha virt. eigenvalues -- 0.77412 0.77669 0.78057 0.78817 0.79290 Alpha virt. eigenvalues -- 0.80278 0.80932 0.81390 0.81706 0.82074 Alpha virt. eigenvalues -- 0.82733 0.83072 0.83983 0.84333 0.85018 Alpha virt. eigenvalues -- 0.85411 0.86217 0.86363 0.87037 0.87292 Alpha virt. eigenvalues -- 0.88382 0.88541 0.88932 0.89891 0.90952 Alpha virt. eigenvalues -- 0.91271 0.92550 0.92944 0.93485 0.94442 Alpha virt. eigenvalues -- 0.95589 0.96366 0.97336 0.97864 0.99257 Alpha virt. eigenvalues -- 0.99693 1.01035 1.02392 1.03918 1.04553 Alpha virt. eigenvalues -- 1.06331 1.08388 1.09701 1.10129 1.11158 Alpha virt. eigenvalues -- 1.11759 1.13638 1.14651 1.14860 1.16871 Alpha virt. eigenvalues -- 1.18099 1.18904 1.20814 1.20976 1.21360 Alpha virt. eigenvalues -- 1.22384 1.23279 1.23983 1.24179 1.26247 Alpha virt. eigenvalues -- 1.26640 1.28272 1.29133 1.29768 1.30490 Alpha virt. eigenvalues -- 1.30892 1.31980 1.33924 1.34319 1.34738 Alpha virt. eigenvalues -- 1.35796 1.36055 1.36545 1.36792 1.37192 Alpha virt. eigenvalues -- 1.38648 1.39209 1.39875 1.41234 1.41561 Alpha virt. eigenvalues -- 1.42667 1.43084 1.44628 1.45427 1.45960 Alpha virt. eigenvalues -- 1.46542 1.47608 1.48173 1.48685 1.49968 Alpha virt. eigenvalues -- 1.50392 1.51840 1.51933 1.53495 1.53965 Alpha virt. eigenvalues -- 1.56175 1.57436 1.60362 1.61361 1.63011 Alpha virt. eigenvalues -- 1.64983 1.65516 1.67375 1.69144 1.70493 Alpha virt. eigenvalues -- 1.71484 1.73354 1.73851 1.75449 1.75623 Alpha virt. eigenvalues -- 1.76100 1.77290 1.78177 1.78726 1.79531 Alpha virt. eigenvalues -- 1.80377 1.80874 1.81905 1.82356 1.83216 Alpha virt. eigenvalues -- 1.84210 1.85314 1.86268 1.86791 1.87348 Alpha virt. eigenvalues -- 1.87686 1.89875 1.89994 1.90769 1.91134 Alpha virt. eigenvalues -- 1.91534 1.92526 1.93262 1.93578 1.94422 Alpha virt. eigenvalues -- 1.95250 1.95438 1.95719 1.96749 1.98310 Alpha virt. eigenvalues -- 1.98891 2.00191 2.01125 2.01306 2.02052 Alpha virt. eigenvalues -- 2.03209 2.03798 2.04877 2.05136 2.05279 Alpha virt. eigenvalues -- 2.07052 2.07685 2.08522 2.09273 2.10029 Alpha virt. eigenvalues -- 2.10956 2.11889 2.13392 2.14889 2.15392 Alpha virt. eigenvalues -- 2.17888 2.18595 2.20366 2.21130 2.22946 Alpha virt. eigenvalues -- 2.23121 2.24482 2.25124 2.26353 2.26956 Alpha virt. eigenvalues -- 2.27261 2.28482 2.29207 2.29812 2.30019 Alpha virt. eigenvalues -- 2.30770 2.31193 2.33095 2.34202 2.35070 Alpha virt. eigenvalues -- 2.36456 2.37291 2.38013 2.38444 2.38895 Alpha virt. eigenvalues -- 2.40067 2.41902 2.42061 2.43234 2.43619 Alpha virt. eigenvalues -- 2.45910 2.46025 2.46762 2.47745 2.47994 Alpha virt. eigenvalues -- 2.48338 2.50078 2.50726 2.51526 2.51930 Alpha virt. eigenvalues -- 2.53395 2.54271 2.55831 2.57343 2.58313 Alpha virt. eigenvalues -- 2.58691 2.59284 2.60347 2.61710 2.62290 Alpha virt. eigenvalues -- 2.62544 2.62813 2.62996 2.64490 2.65169 Alpha virt. eigenvalues -- 2.65953 2.66996 2.68354 2.68931 2.69568 Alpha virt. eigenvalues -- 2.70679 2.73107 2.74772 2.75919 2.76567 Alpha virt. eigenvalues -- 2.79154 2.80464 2.81011 2.81893 2.82217 Alpha virt. eigenvalues -- 2.83313 2.85651 2.87351 2.89016 2.92073 Alpha virt. eigenvalues -- 2.93869 2.94403 2.96022 2.96929 3.02258 Alpha virt. eigenvalues -- 3.03553 3.04940 3.05495 3.07248 3.10736 Alpha virt. eigenvalues -- 3.12739 3.14904 3.16748 3.17484 3.19700 Alpha virt. eigenvalues -- 3.23395 3.24644 3.28884 3.31114 3.33993 Alpha virt. eigenvalues -- 3.37037 3.39342 3.40336 3.41840 3.42913 Alpha virt. eigenvalues -- 3.47152 3.48954 3.49593 3.55334 3.65833 Alpha virt. eigenvalues -- 3.77259 3.81090 3.91902 4.01208 4.02243 Alpha virt. eigenvalues -- 4.03335 4.05831 4.09140 4.10030 4.12221 Alpha virt. eigenvalues -- 4.12665 4.14726 4.16318 4.19394 4.19918 Alpha virt. eigenvalues -- 4.26243 4.29558 4.31628 4.35940 4.39246 Alpha virt. eigenvalues -- 4.40082 4.40718 4.44500 4.51075 4.60202 Alpha virt. eigenvalues -- 4.61968 4.68188 4.75357 4.87912 5.16738 Alpha virt. eigenvalues -- 5.46740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.323547 -0.000000 -0.000003 0.024926 0.000175 0.000000 2 F -0.000000 9.097233 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.132558 0.000010 0.000001 0.000000 4 O 0.024926 0.000000 0.000010 8.203959 0.281382 -0.000036 5 H 0.000175 0.000000 0.000001 0.281382 0.404402 0.000003 6 N 0.000000 0.000000 0.000000 -0.000036 0.000003 6.738953 7 N 0.000000 0.000000 -0.000088 0.000076 0.000002 -0.063456 8 N -0.000031 -0.000000 -0.000280 -0.002226 -0.000163 -0.075033 9 N -0.076154 -0.000000 -0.000006 0.000193 -0.000000 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000006 0.000001 0.446132 12 C -0.000002 -0.000000 -0.000007 0.003834 -0.000299 0.506253 13 C -0.000061 0.000000 -0.003817 -0.062396 0.008335 0.005697 14 C -0.003114 -0.000018 -0.001864 0.191416 -0.025347 -0.000033 15 C 0.000840 0.004172 -0.059979 -0.034120 -0.004850 -0.000070 16 C -0.000055 -0.041000 0.002022 -0.003451 0.004167 -0.000170 17 C -0.000009 0.279270 0.000108 0.000863 -0.000103 -0.000008 18 C 0.000001 -0.043172 0.001809 -0.000005 -0.000030 0.000000 19 C -0.000002 0.004025 -0.038326 -0.000080 0.000013 0.000001 20 C -0.000058 0.000030 0.246719 0.002377 0.000388 0.000008 21 C -0.071905 0.000000 -0.003209 -0.051060 -0.003307 -0.000000 22 C 0.256296 0.000000 0.000775 -0.009371 0.001203 0.000000 23 C 0.291696 0.000000 0.000000 0.000538 -0.000155 0.000000 24 C -0.064118 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002924 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000162 -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 -0.000000 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 0.000145 -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 -0.043205 33 H 0.000041 -0.000000 0.000000 0.004665 -0.000171 -0.032266 34 H -0.000084 -0.000928 -0.000015 0.008223 0.001289 0.000003 35 H -0.000000 -0.000182 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004983 -0.000000 0.019563 0.002889 -0.000040 -0.000000 37 H -0.029199 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000013 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 0.000111 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.014024 0.002956 -0.000218 -0.000175 43 H 0.001118 -0.000000 0.000143 -0.001557 -0.000299 0.000114 7 8 9 10 11 12 1 S 0.000000 -0.000031 -0.076154 -0.000000 -0.000000 -0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000088 -0.000280 -0.000006 0.000000 0.000004 -0.000007 4 O 0.000076 -0.002226 0.000193 0.000000 0.000006 0.003834 5 H 0.000002 -0.000163 -0.000000 0.000000 0.000001 -0.000299 6 N -0.063456 -0.075033 -0.000000 0.000000 0.446132 0.506253 7 N 6.793210 0.275772 -0.000000 0.000000 0.461735 -0.099051 8 N 0.275772 6.702714 0.000000 0.000000 -0.106765 0.373424 9 N -0.000000 0.000000 6.948820 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.712418 0.000000 0.000000 11 C 0.461735 -0.106765 0.000000 0.000000 4.683216 -0.113630 12 C -0.099051 0.373424 -0.000000 0.000000 -0.113630 4.685705 13 C -0.049102 0.246537 -0.000025 0.000000 0.008502 -0.041588 14 C -0.001343 -0.043281 0.002714 -0.000000 -0.000049 -0.001156 15 C 0.001166 -0.003645 -0.000064 -0.000000 0.000300 0.000158 16 C -0.000587 0.003790 0.000000 0.000000 0.000117 0.001551 17 C 0.000022 -0.000111 -0.000000 0.000000 0.000057 0.000019 18 C -0.000032 0.000027 0.000000 0.000000 -0.000003 0.000002 19 C -0.000046 -0.000203 -0.000001 0.000000 -0.000006 -0.000010 20 C 0.003163 -0.001944 -0.000020 0.000000 0.000065 -0.000036 21 C -0.000090 0.004544 -0.045146 0.000000 0.000000 0.000242 22 C -0.000001 0.000008 0.372464 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.110693 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.442654 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.060178 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005412 -0.000093 -0.000000 -0.000000 27 C -0.000000 -0.000000 -0.000115 -0.000142 -0.000000 0.000000 28 C 0.000000 0.000000 -0.000005 -0.098790 0.000000 0.000000 29 C -0.000000 0.000000 0.000655 -0.000071 0.000000 -0.000000 30 C -0.000000 0.000000 -0.011805 -0.000092 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.886531 0.000000 0.000000 32 H -0.049894 0.005647 -0.000000 0.000000 0.398516 0.006013 33 H 0.003619 -0.044461 -0.000000 0.000000 0.005386 0.386005 34 H -0.000037 0.000127 0.000000 0.000000 -0.000005 0.000574 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000006 0.000027 0.000168 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.004503 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 -0.000009 -0.000001 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000579 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000546 -0.000000 0.000000 41 H -0.000000 0.000000 0.017121 -0.000000 0.000000 0.000000 42 H 0.004989 -0.026746 0.000004 0.000000 -0.000074 0.004173 43 H 0.002689 -0.036545 -0.000031 0.000000 -0.000226 -0.000936 13 14 15 16 17 18 1 S -0.000061 -0.003114 0.000840 -0.000055 -0.000009 0.000001 2 F 0.000000 -0.000018 0.004172 -0.041000 0.279270 -0.043172 3 F -0.003817 -0.001864 -0.059979 0.002022 0.000108 0.001809 4 O -0.062396 0.191416 -0.034120 -0.003451 0.000863 -0.000005 5 H 0.008335 -0.025347 -0.004850 0.004167 -0.000103 -0.000030 6 N 0.005697 -0.000033 -0.000070 -0.000170 -0.000008 0.000000 7 N -0.049102 -0.001343 0.001166 -0.000587 0.000022 -0.000032 8 N 0.246537 -0.043281 -0.003645 0.003790 -0.000111 0.000027 9 N -0.000025 0.002714 -0.000064 0.000000 -0.000000 0.000000 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008502 -0.000049 0.000300 0.000117 0.000057 -0.000003 12 C -0.041588 -0.001156 0.000158 0.001551 0.000019 0.000002 13 C 4.978414 0.342334 -0.069823 -0.006643 -0.000039 -0.000043 14 C 0.342334 4.972782 0.229405 -0.044863 0.004785 -0.000406 15 C -0.069823 0.229405 5.239677 0.420692 -0.014929 -0.016993 16 C -0.006643 -0.044863 0.420692 5.224604 0.462599 -0.080780 17 C -0.000039 0.004785 -0.014929 0.462599 4.531037 0.485478 18 C -0.000043 -0.000406 -0.016993 -0.080780 0.485478 5.056950 19 C 0.000739 0.008357 -0.064913 -0.063418 -0.010234 0.457319 20 C 0.000831 -0.043842 0.463551 -0.036913 -0.028851 -0.050443 21 C -0.070232 0.356145 -0.062106 0.001189 0.000076 -0.000130 22 C -0.001705 -0.024485 0.001537 0.000117 -0.000004 -0.000002 23 C -0.000002 0.000048 0.000005 -0.000001 0.000000 -0.000000 24 C 0.000004 -0.000146 0.000002 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 -0.000145 0.000002 0.000003 0.000004 0.000001 0.000000 33 H 0.001743 -0.000218 0.000104 0.000040 -0.000000 0.000000 34 H -0.000639 -0.010509 -0.047323 0.350886 -0.019792 0.006796 35 H 0.000000 0.000011 0.000564 0.005783 -0.042723 0.358440 36 H -0.001154 -0.026997 -0.009485 -0.000231 0.000011 -0.000017 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 0.363561 -0.027610 -0.006990 0.000049 0.000012 -0.000011 43 H 0.375782 -0.039346 0.005738 0.000008 -0.000000 -0.000000 19 20 21 22 23 24 1 S -0.000002 -0.000058 -0.071905 0.256296 0.291696 -0.064118 2 F 0.004025 0.000030 0.000000 0.000000 0.000000 0.000000 3 F -0.038326 0.246719 -0.003209 0.000775 0.000000 -0.000000 4 O -0.000080 0.002377 -0.051060 -0.009371 0.000538 0.000022 5 H 0.000013 0.000388 -0.003307 0.001203 -0.000155 -0.000004 6 N 0.000001 0.000008 -0.000000 0.000000 0.000000 0.000000 7 N -0.000046 0.003163 -0.000090 -0.000001 -0.000000 -0.000000 8 N -0.000203 -0.001944 0.004544 0.000008 -0.000000 -0.000000 9 N -0.000001 -0.000020 -0.045146 0.372464 -0.110693 0.442654 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000006 0.000065 0.000000 -0.000000 -0.000000 -0.000000 12 C -0.000010 -0.000036 0.000242 -0.000003 -0.000000 -0.000000 13 C 0.000739 0.000831 -0.070232 -0.001705 -0.000002 0.000004 14 C 0.008357 -0.043842 0.356145 -0.024485 0.000048 -0.000146 15 C -0.064913 0.463551 -0.062106 0.001537 0.000005 0.000002 16 C -0.063418 -0.036913 0.001189 0.000117 -0.000001 0.000000 17 C -0.010234 -0.028851 0.000076 -0.000004 0.000000 0.000000 18 C 0.457319 -0.050443 -0.000130 -0.000002 -0.000000 -0.000000 19 C 5.335975 0.543235 0.001263 -0.000011 0.000000 0.000000 20 C 0.543235 4.595319 -0.002562 0.000280 0.000000 0.000000 21 C 0.001263 -0.002562 5.229593 0.445535 0.004655 0.004083 22 C -0.000011 0.000280 0.445535 4.995395 -0.055812 -0.054164 23 C 0.000000 0.000000 0.004655 -0.055812 5.451363 0.450125 24 C 0.000000 0.000000 0.004083 -0.054164 0.450125 4.716670 25 C 0.000000 0.000000 -0.000297 0.010798 -0.067230 0.315127 26 C -0.000000 0.000000 0.000003 -0.000080 -0.019695 -0.043907 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000074 0.006390 28 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000659 29 C -0.000000 -0.000000 -0.000000 -0.000016 -0.000231 0.006690 30 C -0.000000 -0.000000 -0.000014 -0.000106 0.012110 -0.038381 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000004 0.000033 0.000000 0.000000 0.000000 34 H -0.000065 0.004166 0.000546 -0.000007 -0.000000 -0.000000 35 H -0.033944 0.003078 0.000002 -0.000000 0.000000 0.000000 36 H 0.000159 0.000304 0.343407 -0.027712 0.000043 0.000432 37 H 0.000000 0.000000 -0.000092 0.002328 0.353584 -0.005684 38 H -0.000000 0.000000 0.000000 -0.000003 0.004972 -0.012602 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000006 -0.000183 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000178 41 H -0.000000 -0.000000 -0.000043 -0.000333 0.000581 -0.012864 42 H 0.000103 0.001443 -0.000575 0.000071 0.000000 -0.000000 43 H -0.000001 0.000021 -0.002203 0.001268 -0.000003 -0.000002 25 26 27 28 29 30 1 S 0.002924 0.000162 -0.000001 -0.000000 0.000013 0.000145 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 -0.060178 0.005412 -0.000115 -0.000005 0.000655 -0.011805 10 N 0.000013 -0.000093 -0.000142 -0.098790 -0.000071 -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 -0.000297 0.000003 -0.000000 0.000000 -0.000000 -0.000014 22 C 0.010798 -0.000080 0.000002 0.000000 -0.000016 -0.000106 23 C -0.067230 -0.019695 0.000074 -0.000001 -0.000231 0.012110 24 C 0.315127 -0.043907 0.006390 0.000659 0.006690 -0.038381 25 C 4.839942 0.526722 -0.022279 -0.023691 -0.024544 0.481791 26 C 0.526722 4.966412 0.497621 -0.033573 -0.048358 -0.068590 27 C -0.022279 0.497621 4.850604 0.531715 -0.028894 -0.047750 28 C -0.023691 -0.033573 0.531715 4.881553 0.525175 -0.030514 29 C -0.024544 -0.048358 -0.028894 0.525175 4.877877 0.474638 30 C 0.481791 -0.068590 -0.047750 -0.030514 0.474638 4.989419 31 C 0.001147 0.005287 -0.041476 0.216420 -0.041669 0.004840 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 -0.000010 0.000000 -0.000000 0.000000 0.000000 -0.000008 37 H -0.006204 0.002640 0.000098 0.000000 0.000003 -0.000233 38 H -0.036432 0.364804 -0.034492 0.003707 0.000562 0.005177 39 H 0.003014 -0.031439 0.373083 -0.039747 0.004423 0.000624 40 H 0.003149 0.000577 0.004492 -0.040946 0.374212 -0.031132 41 H -0.039600 0.005020 0.000505 0.003764 -0.036875 0.371499 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 0.000041 -0.000084 -0.000000 0.004983 2 F 0.000000 -0.000000 -0.000000 -0.000928 -0.000182 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000015 -0.000010 0.019563 4 O 0.000000 0.000000 0.004665 0.008223 -0.000000 0.002889 5 H 0.000000 0.000000 -0.000171 0.001289 -0.000000 -0.000040 6 N 0.000000 -0.043205 -0.032266 0.000003 0.000000 -0.000000 7 N 0.000000 -0.049894 0.003619 -0.000037 -0.000000 -0.000006 8 N 0.000000 0.005647 -0.044461 0.000127 -0.000000 0.000027 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000168 10 N 0.886531 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398516 0.005386 -0.000005 0.000000 -0.000000 12 C 0.000000 0.006013 0.386005 0.000574 -0.000000 -0.000005 13 C 0.000000 -0.000145 0.001743 -0.000639 0.000000 -0.001154 14 C 0.000000 0.000002 -0.000218 -0.010509 0.000011 -0.026997 15 C -0.000000 0.000003 0.000104 -0.047323 0.000564 -0.009485 16 C 0.000000 0.000004 0.000040 0.350886 0.005783 -0.000231 17 C 0.000000 0.000001 -0.000000 -0.019792 -0.042723 0.000011 18 C -0.000000 0.000000 0.000000 0.006796 0.358440 -0.000017 19 C -0.000000 0.000000 0.000000 -0.000065 -0.033944 0.000159 20 C 0.000000 -0.000000 -0.000004 0.004166 0.003078 0.000304 21 C -0.000000 -0.000000 0.000033 0.000546 0.000002 0.343407 22 C 0.000000 -0.000000 0.000000 -0.000007 -0.000000 -0.027712 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000043 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000432 25 C 0.001147 0.000000 0.000000 -0.000000 0.000000 -0.000010 26 C 0.005287 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041476 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.216420 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041669 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004840 -0.000000 -0.000000 0.000000 -0.000000 -0.000008 31 C 4.730113 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.556375 -0.000142 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000142 0.528926 0.000058 0.000000 -0.000001 34 H -0.000000 0.000000 0.000058 0.593446 -0.000152 -0.000028 35 H 0.000000 0.000000 0.000000 -0.000152 0.591158 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000028 0.000000 0.520095 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000229 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006436 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006617 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000198 -0.000000 -0.000000 0.000000 -0.000000 0.000088 42 H 0.000000 -0.000022 -0.000103 -0.000001 -0.000000 0.000688 43 H 0.000000 0.000006 0.001339 -0.000009 -0.000000 0.000078 37 38 39 40 41 42 1 S -0.029199 0.000013 -0.000000 -0.000000 0.000111 -0.000024 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 0.014024 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002956 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000218 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000175 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004989 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.026746 9 N 0.004503 -0.000009 0.000001 -0.000003 0.017121 0.000004 10 N 0.000000 -0.000001 0.000579 0.000546 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000074 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004173 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.363561 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027610 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006990 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000049 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 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 0.000103 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001443 21 C -0.000092 0.000000 0.000000 -0.000000 -0.000043 -0.000575 22 C 0.002328 -0.000003 -0.000000 0.000000 -0.000333 0.000071 23 C 0.353584 0.004972 0.000006 0.000001 0.000581 0.000000 24 C -0.005684 -0.012602 -0.000183 -0.000178 -0.012864 -0.000000 25 C -0.006204 -0.036432 0.003014 0.003149 -0.039600 -0.000000 26 C 0.002640 0.364804 -0.031439 0.000577 0.005020 0.000000 27 C 0.000098 -0.034492 0.373083 0.004492 0.000505 -0.000000 28 C 0.000000 0.003707 -0.039747 -0.040946 0.003764 0.000000 29 C 0.000003 0.000562 0.004423 0.374212 -0.036875 0.000000 30 C -0.000233 0.005177 0.000624 -0.031132 0.371499 0.000000 31 C 0.000000 -0.000229 -0.006436 -0.006617 -0.000198 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000103 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000088 0.000688 37 H 0.500004 0.002436 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002436 0.596014 -0.005179 0.000016 -0.000146 0.000000 39 H -0.000002 -0.005179 0.570157 -0.000147 0.000015 0.000000 40 H 0.000000 0.000016 -0.000147 0.568375 -0.004912 0.000000 41 H -0.000010 -0.000146 0.000015 -0.004912 0.562312 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.526576 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.021087 43 1 S 0.001118 2 F -0.000000 3 F 0.000143 4 O -0.001557 5 H -0.000299 6 N 0.000114 7 N 0.002689 8 N -0.036545 9 N -0.000031 10 N 0.000000 11 C -0.000226 12 C -0.000936 13 C 0.375782 14 C -0.039346 15 C 0.005738 16 C 0.000008 17 C -0.000000 18 C -0.000000 19 C -0.000001 20 C 0.000021 21 C -0.002203 22 C 0.001268 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 0.000006 33 H 0.001339 34 H -0.000009 35 H -0.000000 36 H 0.000078 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.021087 43 H 0.562304 Mulliken charges: 1 1 S 0.337832 2 F -0.299430 3 F -0.310130 4 O -0.564031 5 H 0.333625 6 N -0.482710 7 N -0.282710 8 N -0.271182 9 N -0.490455 10 N -0.500899 11 C 0.216723 12 C 0.288769 13 C -0.025064 14 C 0.186629 15 C 0.027374 16 C -0.199507 17 C 0.352467 18 C -0.174754 19 C -0.139927 20 C 0.299695 21 C -0.078348 22 C 0.085736 23 C -0.315979 24 C 0.289373 25 C 0.095836 26 C -0.128924 27 C -0.089432 28 C 0.104276 29 C -0.083592 30 C -0.111619 31 C 0.252287 32 H 0.126840 33 H 0.145407 34 H 0.113483 35 H 0.117975 36 H 0.172759 37 H 0.175828 38 H 0.111391 39 H 0.131230 40 H 0.132564 41 H 0.133967 42 H 0.164988 43 H 0.151638 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.337832 2 F -0.299430 3 F -0.310130 4 O -0.230406 6 N -0.482710 7 N -0.282710 8 N -0.271182 9 N -0.490455 10 N -0.500899 11 C 0.343563 12 C 0.434176 13 C 0.291561 14 C 0.186629 15 C 0.027374 16 C -0.086024 17 C 0.352467 18 C -0.056779 19 C -0.139927 20 C 0.299695 21 C 0.094412 22 C 0.085736 23 C -0.140150 24 C 0.289373 25 C 0.095836 26 C -0.017534 27 C 0.041798 28 C 0.104276 29 C 0.048972 30 C 0.022348 31 C 0.252287 Electronic spatial extent (au): = 102066.8905 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1918 Y= -7.0818 Z= 4.1775 Tot= 8.2244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.7817 YY= -281.3202 ZZ= -200.2708 XY= -8.8560 XZ= 30.1238 YZ= -38.6523 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.3425 YY= -59.1960 ZZ= 21.8534 XY= -8.8560 XZ= 30.1238 YZ= -38.6523 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1163.0110 YYY= -5239.9562 ZZZ= -5242.4511 XYY= -509.8535 XXY= -1400.5981 XXZ= -1174.2520 XZZ= -13.3376 YZZ= -2324.2218 YYZ= -1963.8668 XYZ= 156.9955 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7916.6721 YYYY= -76400.6309 ZZZZ= -109807.0131 XXXY= -8369.6357 XXXZ= -5527.5915 YYYX= -9887.4782 YYYZ= -36673.7975 ZZZX= -1735.8024 ZZZY= -50989.3237 XXYY= -12357.9789 XXZZ= -12623.1383 YYZZ= -35062.4186 XXYZ= -9115.9616 YYXZ= -1111.9904 ZZXY= -415.5244 N-N= 2.787187779538D+03 E-N=-9.680509934087D+03 KE= 1.741327216742D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\28-Mar-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=toluene)\\gaussian input\\0,1\S,2.1769487 686,5.3244382791,7.7305188066\F,-0.3452515021,7.4402537281,1.384815205 2\F,2.9152074707,10.1835058079,4.8091094389\O,2.686208311,5.9230738292 ,5.0160242019\H,1.7355718642,5.7381021994,4.988321981\N,5.2372114301,6 .0589386117,1.638488628\N,4.9655357623,8.1365262475,2.516590747\N,4.76 13327386,7.1813306165,3.4681978469\N,1.8648772761,7.7098471772,8.75879 90375\N,-0.06745873,9.1732098983,15.9909105496\C,5.2461018857,7.410401 375,1.4458911583\C,4.9252488262,5.9546752252,2.9194610051\C,4.39441973 43,7.5460327044,4.8210623625\C,2.8812375905,7.3267850105,5.1209115075\ C,1.9878009331,8.114018841,4.0888675651\C,1.1813416608,7.4169333465,3. 1790354986\C,0.4317295247,8.1304162979,2.2502109279\C,0.4077350892,9.5 307754739,2.2378477752\C,1.2380868626,10.1909132689,3.1194541814\C,2.0 238116997,9.5098123415,4.0070084503\C,2.5269553528,7.8371131437,6.4680 361834\C,2.183642115,7.1121622104,7.5986087932\C,1.7463684441,5.482862 6635,9.3718870402\C,1.6282774493,6.8267528257,9.7493778874\C,1.2662980 934,7.3096904236,11.0966397782\C,1.0771800703,6.425038304,12.171949051 5\C,0.7342059562,6.8996893044,13.4310913523\C,0.5740915272,8.280095908 3,13.6386156231\C,0.763067019,9.1735890237,12.5703880195\C,1.105553329 ,8.6889336741,11.315390565\C,0.2201068032,8.7736312968,14.9366008265\H ,5.4711337193,7.8706728028,0.49374012\H,4.8063916754,5.0422772324,3.48 45218566\H,1.1648482453,6.3354189517,3.1350998088\H,-0.2992839971,10.0 404402745,1.5860400404\H,2.5278153406,8.9132725882,6.597166852\H,1.593 1368637,4.6046628113,9.9824621726\H,1.2008932101,5.3562930493,12.03655 12253\H,0.5910106396,6.2101253251,14.2553816242\H,0.6400325891,10.2389 23633,12.7306049598\H,1.2521709234,9.3727212969,10.488037168\H,4.64767 98782,8.5950053175,4.9555774979\H,4.9657275567,6.9366366595,5.52570167 93\\Version=ES64L-G16RevA.03\HF=-1754.7387134\RMSD=3.260e-09\RMSF=3.32 1e-07\Dipole=-0.0754737,-2.7861968,1.6435648\Quadrupole=27.7632697,-44 .0107464,16.2474767,-6.5841891,22.3962755,-28.7370584\PG=C01 [X(C21H13 F2N5O1S1)]\\@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 14 hours 22 minutes 50.6 seconds. Elapsed time: 0 days 3 hours 35 minutes 58.5 seconds. File lengths (MBytes): RWF= 357 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 18:17:54 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=-5,75=-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-84474.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1769487686,5.3244382791,7.7305188066 F,0,-0.3452515021,7.4402537281,1.3848152052 F,0,2.9152074707,10.1835058079,4.8091094389 O,0,2.686208311,5.9230738292,5.0160242019 H,0,1.7355718642,5.7381021994,4.988321981 N,0,5.2372114301,6.0589386117,1.638488628 N,0,4.9655357623,8.1365262475,2.516590747 N,0,4.7613327386,7.1813306165,3.4681978469 N,0,1.8648772761,7.7098471772,8.7587990375 N,0,-0.06745873,9.1732098983,15.9909105496 C,0,5.2461018857,7.410401375,1.4458911583 C,0,4.9252488262,5.9546752252,2.9194610051 C,0,4.3944197343,7.5460327044,4.8210623625 C,0,2.8812375905,7.3267850105,5.1209115075 C,0,1.9878009331,8.114018841,4.0888675651 C,0,1.1813416608,7.4169333465,3.1790354986 C,0,0.4317295247,8.1304162979,2.2502109279 C,0,0.4077350892,9.5307754739,2.2378477752 C,0,1.2380868626,10.1909132689,3.1194541814 C,0,2.0238116997,9.5098123415,4.0070084503 C,0,2.5269553528,7.8371131437,6.4680361834 C,0,2.183642115,7.1121622104,7.5986087932 C,0,1.7463684441,5.4828626635,9.3718870402 C,0,1.6282774493,6.8267528257,9.7493778874 C,0,1.2662980934,7.3096904236,11.0966397782 C,0,1.0771800703,6.425038304,12.1719490515 C,0,0.7342059562,6.8996893044,13.4310913523 C,0,0.5740915272,8.2800959083,13.6386156231 C,0,0.763067019,9.1735890237,12.5703880195 C,0,1.105553329,8.6889336741,11.315390565 C,0,0.2201068032,8.7736312968,14.9366008265 H,0,5.4711337193,7.8706728028,0.49374012 H,0,4.8063916754,5.0422772324,3.4845218566 H,0,1.1648482453,6.3354189517,3.1350998088 H,0,-0.2992839971,10.0404402745,1.5860400404 H,0,2.5278153406,8.9132725882,6.597166852 H,0,1.5931368637,4.6046628113,9.9824621726 H,0,1.2008932101,5.3562930493,12.0365512253 H,0,0.5910106396,6.2101253251,14.2553816242 H,0,0.6400325891,10.238923633,12.7306049598 H,0,1.2521709234,9.3727212969,10.488037168 H,0,4.6476798782,8.5950053175,4.9555774979 H,0,4.9657275567,6.9366366595,5.5257016793 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7926 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.7043 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3524 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3754 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9689 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4211 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3651 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3225 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3637 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3238 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3538 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4484 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3435 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.348 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1636 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0798 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5581 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0875 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0928 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5758 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4835 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4015 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3987 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3906 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0825 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.4006 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3793 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0883 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3671 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3862 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0839 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4009 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0805 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4763 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4052 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4057 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3887 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0844 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4051 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0842 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4054 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4331 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3882 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0843 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.8029 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.987 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4878 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2357 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.4933 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.8873 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.6007 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.6315 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.3114 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.1625 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5248 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.471 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.831 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6979 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.9755 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.423 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.2331 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 109.7614 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.7674 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6569 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.9559 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.5509 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 111.9659 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.7502 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.9948 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.707 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 120.1961 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.4863 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.2422 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.2502 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.1438 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.508 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.378 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.653 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.8786 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.5522 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.9878 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.3499 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 121.5006 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.1225 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.4675 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 121.3578 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.3057 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.7152 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.9783 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.2868 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.6257 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 122.034 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.715 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2977 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9859 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.5603 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 119.9579 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.4794 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.6954 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.4085 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 118.8961 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7911 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.6353 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.573 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.8594 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3049 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.8356 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.8025 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 120.018 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.1795 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.8913 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.8057 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.303 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7595 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.012 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2285 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9399 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9917 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3069 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 177.0636 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.0513 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.5492 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -167.0417 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -47.0565 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 72.4532 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1548 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7516 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2587 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.6203 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.1737 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.746 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0106 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5934 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.2874 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.5975 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.6972 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.1877 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 103.0123 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -18.1823 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -137.0567 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.2409 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 163.5645 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.6901 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5951 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.8837 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.6507 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.8789 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 64.4502 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -56.0662 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -174.4043 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -175.6892 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 63.7943 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -54.5437 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -56.3184 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.8348 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 64.8271 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.745 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.5334 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 113.7648 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.0237 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.3221 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.8894 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 7.059 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -172.5913 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -109.8675 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 70.4822 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 129.3755 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -50.2748 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.0673 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.7224 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.176 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.169 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.2517 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.364 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.5976 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 3.7868 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.6876 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.1582 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.834 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.6365 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.6652 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 5.0213 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.8485 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -171.465 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.2124 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 173.927 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.2444 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.0792 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 3.8366 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -179.0336 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.508 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.6217 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.4064 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.8429 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.1559 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.2806 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.7766 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.2126 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.8149 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.1958 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8678 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4272 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1429 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5621 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8804 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0689 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.13 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9206 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0535 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9492 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6575 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2382 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0507 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9958 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8455 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1079 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0634 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9676 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9833 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0143 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.028 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9767 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9408 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0079 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 2.176949 5.324438 7.730519 2 9 0 -0.345252 7.440254 1.384815 3 9 0 2.915207 10.183506 4.809109 4 8 0 2.686208 5.923074 5.016024 5 1 0 1.735572 5.738102 4.988322 6 7 0 5.237211 6.058939 1.638489 7 7 0 4.965536 8.136526 2.516591 8 7 0 4.761333 7.181331 3.468198 9 7 0 1.864877 7.709847 8.758799 10 7 0 -0.067459 9.173210 15.990911 11 6 0 5.246102 7.410401 1.445891 12 6 0 4.925249 5.954675 2.919461 13 6 0 4.394420 7.546033 4.821062 14 6 0 2.881238 7.326785 5.120912 15 6 0 1.987801 8.114019 4.088868 16 6 0 1.181342 7.416933 3.179035 17 6 0 0.431730 8.130416 2.250211 18 6 0 0.407735 9.530775 2.237848 19 6 0 1.238087 10.190913 3.119454 20 6 0 2.023812 9.509812 4.007008 21 6 0 2.526955 7.837113 6.468036 22 6 0 2.183642 7.112162 7.598609 23 6 0 1.746368 5.482863 9.371887 24 6 0 1.628277 6.826753 9.749378 25 6 0 1.266298 7.309690 11.096640 26 6 0 1.077180 6.425038 12.171949 27 6 0 0.734206 6.899689 13.431091 28 6 0 0.574092 8.280096 13.638616 29 6 0 0.763067 9.173589 12.570388 30 6 0 1.105553 8.688934 11.315391 31 6 0 0.220107 8.773631 14.936601 32 1 0 5.471134 7.870673 0.493740 33 1 0 4.806392 5.042277 3.484522 34 1 0 1.164848 6.335419 3.135100 35 1 0 -0.299284 10.040440 1.586040 36 1 0 2.527815 8.913273 6.597167 37 1 0 1.593137 4.604663 9.982462 38 1 0 1.200893 5.356293 12.036551 39 1 0 0.591011 6.210125 14.255382 40 1 0 0.640033 10.238924 12.730605 41 1 0 1.252171 9.372721 10.488037 42 1 0 4.647680 8.595005 4.955577 43 1 0 4.965728 6.936637 5.525702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.148855 0.000000 3 F 5.717534 5.466426 0.000000 4 O 2.825985 4.967621 4.271596 0.000000 5 H 2.808127 4.495821 4.602746 0.968861 0.000000 6 N 6.856933 5.756412 5.697069 4.234834 4.856521 7 N 6.547450 5.474502 3.694538 4.042508 4.721712 8 N 5.319255 5.521298 3.770846 2.878388 3.680885 9 N 2.616281 7.702791 4.777262 4.227944 4.256876 10 N 9.385333 14.711163 11.616784 11.772604 11.666526 11 C 7.298458 5.591767 4.943118 4.638000 5.260154 12 C 5.576435 5.686849 5.049163 3.067552 3.808035 13 C 4.279906 5.855209 3.023983 2.364316 3.219637 14 C 3.363847 4.937765 2.873887 1.421071 1.963172 15 C 4.591205 3.634418 2.379413 2.479442 2.552963 16 C 5.107423 2.355898 3.649295 2.805489 2.529657 17 C 6.399459 1.352381 4.114705 4.195802 3.862696 18 C 7.140926 2.380112 3.650323 5.091681 4.869562 19 C 6.769487 3.616913 2.380698 4.889631 4.854656 20 C 5.604046 4.095294 1.375433 3.784386 3.907922 21 C 2.833708 5.852026 2.899713 2.407747 2.687320 22 C 1.792596 6.716709 4.213033 2.887256 2.983690 23 C 1.704285 8.485256 6.654410 4.477793 4.391003 24 C 2.575613 8.616096 6.109847 4.933608 4.885113 25 C 4.012640 9.845490 7.107092 6.396306 6.324686 26 C 4.706072 10.927773 8.468520 7.351748 7.246369 27 C 6.087647 12.106618 9.480443 8.693529 8.580931 28 C 6.797843 12.316905 9.330808 9.185079 9.090564 29 C 6.343450 11.373208 8.117209 8.445871 8.380696 30 C 5.031801 10.113375 6.916667 7.059070 7.009717 31 C 8.225192 13.628955 10.574374 10.612501 10.510914 32 H 8.349008 5.899967 5.523076 5.656855 6.221217 33 H 5.002207 6.057928 5.635898 2.759797 3.489344 34 H 4.812931 2.562139 4.546849 2.454066 2.029026 35 H 8.131852 2.608366 4.554295 6.134384 5.850323 36 H 3.779858 6.131306 2.227266 3.386206 3.646606 37 H 2.435192 9.258372 7.722366 5.253429 5.123125 38 H 4.415384 10.963254 8.858712 7.198278 7.078785 39 H 6.772996 12.963074 10.508173 9.478290 9.349397 40 H 7.177405 11.727331 8.241940 9.073486 9.022225 41 H 4.984748 9.442184 5.972711 6.625667 6.609917 42 H 4.949891 6.246051 2.355047 3.315153 4.079625 43 H 3.903548 6.753301 3.906443 2.546230 3.487000 6 7 8 9 10 6 N 0.000000 7 N 2.271837 0.000000 8 N 2.198650 1.363691 0.000000 9 N 8.049656 6.982929 6.054688 0.000000 10 N 15.615064 14.420924 13.568461 7.627502 0.000000 11 C 1.365146 1.323772 2.092176 8.062318 15.585218 12 C 1.322529 2.219099 1.353759 6.822344 14.357886 13 C 3.612551 2.446517 1.448404 4.683075 12.137610 14 C 4.391505 3.432560 2.507464 3.796571 11.413193 15 C 4.559208 3.367412 2.991257 4.689000 12.124546 16 C 4.546154 3.908551 3.599369 5.629101 12.991849 17 C 5.268575 4.541629 4.596707 6.677762 13.789251 18 C 5.978020 4.774429 5.097790 6.925449 13.765914 19 C 5.937969 4.298584 4.646770 6.192799 12.977463 20 C 5.276775 3.572254 3.634029 5.083763 12.169660 21 C 5.816521 4.652982 3.797568 2.387915 9.959984 22 C 6.779130 5.883465 4.869247 1.343458 8.930067 23 C 8.504311 8.024965 6.843124 2.312873 7.792311 24 C 8.910694 8.072547 7.028156 1.347992 6.880270 25 C 10.333884 9.380046 8.391953 2.446206 5.404211 26 C 11.331093 10.548670 9.481574 3.731058 4.842222 27 C 12.651063 11.771161 10.749713 4.874945 3.516282 28 C 13.064504 11.958463 11.053401 5.079756 2.596638 29 C 12.215786 10.946008 10.139284 4.229035 3.519907 30 C 10.845732 9.624110 8.787265 2.841011 4.844684 31 C 14.469993 13.310960 12.437139 6.480906 1.163583 32 H 2.155818 2.101959 3.134710 9.018988 16.508631 33 H 2.151057 3.246012 2.139590 6.602002 14.043816 34 H 4.347462 4.251090 3.709612 5.831388 13.222840 35 H 6.819669 5.675310 6.109572 7.846256 14.432814 36 H 6.330603 4.816318 4.216476 2.561323 9.749125 37 H 9.220417 8.921119 7.688454 3.348636 7.728561 38 H 11.176103 10.608104 9.456435 4.089468 5.640437 39 H 13.446041 12.674648 11.605954 5.838178 3.496500 40 H 12.713826 11.289647 10.588965 4.865359 3.502268 41 H 10.255545 8.880384 8.148285 2.476050 5.662406 42 H 4.216902 2.501978 2.055162 4.794996 12.014384 43 H 3.994306 3.239519 2.082060 4.545992 11.826065 11 12 13 14 15 11 C 0.000000 12 C 2.096066 0.000000 13 C 3.483610 2.535801 0.000000 14 C 4.370967 3.302583 1.558108 0.000000 15 C 4.254048 3.828691 2.578862 1.575779 0.000000 16 C 4.418836 4.027706 3.610649 2.582374 1.401463 17 C 4.933917 5.037208 4.759590 3.858346 2.408793 18 C 5.341627 5.801812 5.148384 4.391793 2.816040 19 C 5.157155 5.619686 4.455704 3.861218 2.411498 20 C 4.620606 4.715941 3.184163 2.596453 1.398655 21 C 5.726935 4.678437 2.506925 1.483474 2.455159 22 C 6.879211 5.545323 3.576387 2.582961 3.655182 23 C 8.876089 7.208446 5.654985 4.770615 5.906908 24 C 9.076188 7.634023 5.697122 4.821062 5.816157 25 C 10.439633 9.060366 7.015973 6.190125 7.090584 26 C 11.549856 10.031820 8.142250 7.333819 8.307713 27 C 12.816515 11.355715 9.378034 8.593675 9.503854 28 C 13.086122 11.800018 9.637583 8.875979 9.655250 29 C 12.122742 10.992068 8.711355 7.961911 8.634747 30 C 10.778952 9.620700 7.368797 6.586355 7.302843 31 C 14.460922 13.209713 11.011630 10.272426 11.010593 32 H 1.081240 3.138974 4.471065 5.330487 5.011763 33 H 3.155530 1.079764 2.867900 3.406313 4.212515 34 H 4.545948 3.785773 3.839035 2.805753 2.179528 35 H 6.139059 6.765148 6.222403 5.474939 3.899487 36 H 6.015259 5.294007 2.916865 2.195719 2.687376 37 H 9.699967 7.925370 6.568020 5.718726 6.870647 38 H 11.521508 9.866622 8.188825 7.384610 8.449257 39 H 13.681871 12.138944 10.259481 9.483175 10.437138 40 H 12.512441 11.531540 9.160128 8.450502 9.000629 41 H 10.077827 9.080632 6.732394 5.970406 6.563144 42 H 3.752238 3.345767 1.087464 2.180834 2.838572 43 H 4.116785 2.785386 1.092828 2.158974 3.509810 16 17 18 19 20 16 C 0.000000 17 C 1.390572 0.000000 18 C 2.439801 1.400619 0.000000 19 C 2.775200 2.377277 1.379310 0.000000 20 C 2.403214 2.742954 2.396262 1.367119 0.000000 21 C 3.578373 4.718691 5.025344 4.291219 3.017902 22 C 4.542039 5.719388 6.143394 5.516848 4.321327 23 C 6.512395 7.710777 8.310960 7.843278 6.713808 24 C 6.611918 7.705113 8.076172 7.444845 6.350595 25 C 7.918786 8.923531 9.173252 8.481611 7.461718 26 C 9.048049 10.087904 10.429771 9.805884 8.779419 27 C 10.274829 11.252478 11.502952 10.835862 9.863527 28 C 10.512688 11.390278 11.470370 10.711903 9.817421 29 C 9.563383 10.378056 10.344817 9.517392 8.662216 30 C 8.235533 9.107330 9.143163 8.333480 7.411443 31 C 11.874550 12.704448 12.722688 11.945289 11.101860 32 H 5.081241 5.343056 5.606769 5.495141 5.187857 33 H 4.344341 5.495252 6.406949 6.274912 5.289103 34 H 1.082532 2.131316 3.404201 3.856222 3.402178 35 H 3.407738 2.150278 1.088342 2.176582 3.396973 36 H 3.966818 4.889015 4.886687 3.923041 2.705328 37 H 7.373266 8.577151 9.254773 8.856248 7.742869 38 H 9.094075 10.200972 10.680355 10.143449 9.077581 39 H 11.157523 12.158824 12.469219 11.843744 10.861400 40 H 9.974423 10.692420 10.519191 9.629859 8.862707 41 H 7.566481 8.371274 8.294798 7.413882 6.528243 42 H 4.069331 5.030814 5.122387 4.188508 2.936212 43 H 4.478739 5.719361 6.189898 5.502331 4.193153 21 22 23 24 25 21 C 0.000000 22 C 1.386222 0.000000 23 C 3.818921 2.447517 0.000000 24 C 3.549036 2.239575 1.400887 0.000000 25 C 4.826117 3.621707 2.557839 1.476270 0.000000 26 C 6.052307 4.755191 3.029167 2.516731 1.405228 27 C 7.250990 6.013640 4.416901 3.789419 2.429174 28 C 7.444939 6.358963 5.234856 4.283653 2.807575 29 C 6.491238 5.566516 4.981842 3.770189 2.428846 30 C 5.122775 4.178870 3.803517 2.488645 1.405704 31 C 8.826959 7.775736 6.642640 5.716692 4.240630 32 H 6.660445 7.865246 9.919527 10.075919 11.420019 33 H 4.680630 5.299901 6.649731 7.247978 8.695848 34 H 3.901139 4.643725 6.321593 6.648673 8.021572 35 H 6.056085 7.133773 9.250709 8.982392 10.017961 36 H 1.083879 2.089340 4.480786 3.885765 4.940461 37 H 4.865382 3.509844 1.080517 2.234557 2.943703 38 H 6.238691 4.872803 2.722866 2.752466 2.168749 39 H 8.187657 6.903823 5.070728 4.664785 3.412141 40 H 6.967707 6.204575 5.926642 4.637591 3.412105 41 H 4.488159 3.785045 4.076889 2.677504 2.150975 42 H 2.712822 3.905883 6.132441 5.934984 7.127301 43 H 2.765224 3.473867 5.222152 5.384244 6.697783 26 27 28 29 30 26 C 0.000000 27 C 1.388656 0.000000 28 C 2.417736 1.405071 0.000000 29 C 2.794987 2.431515 1.405401 0.000000 30 C 2.420686 2.795619 2.418052 1.388239 0.000000 31 C 3.727434 2.458153 1.433055 2.460434 3.728854 32 H 12.560942 13.811457 14.033403 13.027237 11.697690 33 H 9.554603 10.907196 11.467408 10.768899 9.397703 34 H 9.037719 10.320431 10.698346 9.861100 8.512327 35 H 11.270637 12.297872 12.211723 11.069594 9.922721 36 H 6.274858 7.346705 7.334845 6.233897 4.933031 37 H 2.893757 4.230597 5.283438 5.316151 4.323853 38 H 1.084368 2.131809 3.392361 3.879230 3.411108 39 H 2.150172 1.084185 2.159969 3.413345 3.879793 40 H 3.879293 3.413215 2.160055 1.084318 2.149886 41 H 3.399267 3.878884 3.402906 2.148269 1.083317 42 H 8.338660 9.488083 9.596272 8.567982 7.280296 43 H 7.717198 8.966734 9.322592 8.502583 7.175792 31 32 33 34 35 31 C 0.000000 32 H 15.394312 0.000000 33 H 12.888255 4.169710 0.000000 34 H 12.087715 5.279951 3.880097 0.000000 35 H 13.420583 6.260889 7.392820 4.274395 0.000000 36 H 8.653969 6.855797 5.464895 4.526468 5.862968 37 H 6.618837 10.758324 7.262213 7.075685 10.179825 38 H 4.588075 12.561590 9.286303 8.955212 11.550106 39 H 2.678282 14.695435 11.625176 11.135783 13.265600 40 H 2.681387 13.367461 11.395338 10.372391 11.185841 41 H 4.605842 10.951793 8.968526 7.956037 9.060818 42 H 10.920446 4.594641 3.848515 4.533209 6.157558 43 H 10.698621 5.142810 2.789337 4.530245 7.271511 36 37 38 39 40 36 H 0.000000 37 H 5.558594 0.000000 38 H 6.633229 2.222180 0.000000 39 H 8.349040 4.673287 2.454423 0.000000 40 H 6.552872 6.340788 4.963502 4.307965 0.000000 41 H 4.120344 4.806896 4.304907 4.963067 2.480752 42 H 2.699988 7.107928 8.515268 10.422599 8.900267 43 H 3.316405 6.056004 7.685221 9.791490 9.029251 41 42 43 41 H 0.000000 42 H 6.537770 0.000000 43 H 6.659563 1.782241 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3101343 0.0577629 0.0546150 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.1877795385 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-84474.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= 37764912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2505 1691. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2029 759. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -1754.73871336 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0077 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 largest alpha MO coefficient is 0.10020841D+02 **** Warning!!: The smallest alpha delta epsilon is 0.31334670D-01 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= 2.3741, EpsInf= 2.2383) 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= 2.3741, EpsInf= 2.2383) 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= 2.08D+03 2.56D+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= 4.97D+02 5.15D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 5.10D+00 3.13D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 3.19D-02 1.99D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 8.90D-05 1.13D-03. 126 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.33D-07 2.83D-05. 48 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.48D-10 7.49D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.39D-13 3.16D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 1.70D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 823 with 132 vectors. Isotropic polarizability for W= 0.000000 507.26 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 -- -88.95710 -24.70890 -24.70792 -19.19768 -14.42840 Alpha occ. eigenvalues -- -14.37228 -14.36115 -14.34809 -14.32887 -10.30487 Alpha occ. eigenvalues -- -10.29226 -10.27952 -10.27332 -10.27199 -10.26645 Alpha occ. eigenvalues -- -10.25661 -10.25570 -10.25149 -10.25128 -10.24248 Alpha occ. eigenvalues -- -10.23897 -10.23520 -10.23125 -10.22928 -10.22763 Alpha occ. eigenvalues -- -10.22603 -10.21982 -10.20860 -10.20276 -10.18690 Alpha occ. eigenvalues -- -8.01725 -5.98091 -5.97731 -5.97495 -1.21949 Alpha occ. eigenvalues -- -1.21236 -1.08343 -1.07320 -1.00122 -0.91930 Alpha occ. eigenvalues -- -0.91036 -0.89165 -0.87425 -0.85089 -0.83970 Alpha occ. eigenvalues -- -0.83802 -0.81083 -0.78071 -0.77786 -0.75352 Alpha occ. eigenvalues -- -0.74489 -0.72357 -0.67607 -0.66673 -0.64052 Alpha occ. eigenvalues -- -0.63413 -0.62030 -0.61371 -0.60704 -0.59670 Alpha occ. eigenvalues -- -0.58329 -0.57472 -0.55422 -0.54873 -0.53687 Alpha occ. eigenvalues -- -0.52860 -0.51946 -0.50874 -0.50202 -0.49588 Alpha occ. eigenvalues -- -0.48445 -0.47275 -0.46767 -0.46497 -0.45883 Alpha occ. eigenvalues -- -0.45503 -0.45161 -0.44681 -0.43888 -0.43697 Alpha occ. eigenvalues -- -0.43010 -0.42926 -0.42423 -0.41893 -0.41419 Alpha occ. eigenvalues -- -0.41155 -0.39329 -0.39095 -0.37985 -0.37816 Alpha occ. eigenvalues -- -0.37213 -0.36807 -0.36524 -0.35165 -0.34239 Alpha occ. eigenvalues -- -0.33277 -0.32801 -0.32655 -0.31847 -0.31126 Alpha occ. eigenvalues -- -0.29304 -0.28513 -0.28118 -0.27076 -0.26328 Alpha occ. eigenvalues -- -0.26046 -0.23945 -0.19219 Alpha virt. eigenvalues -- -0.16086 -0.08093 -0.03410 -0.02385 -0.00740 Alpha virt. eigenvalues -- -0.00528 0.00201 0.00544 0.02437 0.02751 Alpha virt. eigenvalues -- 0.04671 0.05235 0.06834 0.08971 0.09209 Alpha virt. eigenvalues -- 0.09585 0.10358 0.11514 0.12658 0.13033 Alpha virt. eigenvalues -- 0.13416 0.14067 0.14372 0.15299 0.15761 Alpha virt. eigenvalues -- 0.16274 0.16370 0.16536 0.17333 0.17794 Alpha virt. eigenvalues -- 0.18799 0.19174 0.19525 0.20488 0.21128 Alpha virt. eigenvalues -- 0.22408 0.22605 0.23860 0.24328 0.25466 Alpha virt. eigenvalues -- 0.26123 0.27478 0.28284 0.28847 0.30255 Alpha virt. eigenvalues -- 0.30907 0.31760 0.32880 0.33215 0.33869 Alpha virt. eigenvalues -- 0.34992 0.35804 0.37465 0.38805 0.39152 Alpha virt. eigenvalues -- 0.39916 0.41914 0.42955 0.43528 0.45724 Alpha virt. eigenvalues -- 0.46536 0.47053 0.47931 0.48134 0.48685 Alpha virt. eigenvalues -- 0.49090 0.49994 0.50698 0.51892 0.52259 Alpha virt. eigenvalues -- 0.52525 0.52819 0.53067 0.53480 0.54120 Alpha virt. eigenvalues -- 0.54598 0.54757 0.55756 0.55988 0.56352 Alpha virt. eigenvalues -- 0.56958 0.57578 0.57932 0.58407 0.58532 Alpha virt. eigenvalues -- 0.58851 0.59810 0.60505 0.60793 0.60802 Alpha virt. eigenvalues -- 0.62365 0.62669 0.63474 0.63956 0.64702 Alpha virt. eigenvalues -- 0.64864 0.65198 0.65251 0.65629 0.66442 Alpha virt. eigenvalues -- 0.68660 0.68756 0.69226 0.70086 0.70684 Alpha virt. eigenvalues -- 0.70988 0.71299 0.72388 0.73378 0.74284 Alpha virt. eigenvalues -- 0.74712 0.75584 0.75813 0.76232 0.76825 Alpha virt. eigenvalues -- 0.77412 0.77669 0.78057 0.78817 0.79290 Alpha virt. eigenvalues -- 0.80278 0.80932 0.81390 0.81706 0.82074 Alpha virt. eigenvalues -- 0.82733 0.83072 0.83983 0.84333 0.85018 Alpha virt. eigenvalues -- 0.85411 0.86217 0.86363 0.87037 0.87292 Alpha virt. eigenvalues -- 0.88382 0.88541 0.88932 0.89891 0.90952 Alpha virt. eigenvalues -- 0.91271 0.92550 0.92944 0.93485 0.94442 Alpha virt. eigenvalues -- 0.95589 0.96366 0.97336 0.97864 0.99257 Alpha virt. eigenvalues -- 0.99693 1.01035 1.02392 1.03918 1.04553 Alpha virt. eigenvalues -- 1.06331 1.08388 1.09701 1.10129 1.11158 Alpha virt. eigenvalues -- 1.11759 1.13638 1.14651 1.14860 1.16871 Alpha virt. eigenvalues -- 1.18099 1.18904 1.20814 1.20976 1.21360 Alpha virt. eigenvalues -- 1.22384 1.23279 1.23983 1.24179 1.26247 Alpha virt. eigenvalues -- 1.26640 1.28272 1.29133 1.29768 1.30490 Alpha virt. eigenvalues -- 1.30892 1.31980 1.33924 1.34319 1.34738 Alpha virt. eigenvalues -- 1.35796 1.36055 1.36545 1.36792 1.37192 Alpha virt. eigenvalues -- 1.38648 1.39209 1.39875 1.41234 1.41561 Alpha virt. eigenvalues -- 1.42667 1.43084 1.44628 1.45427 1.45960 Alpha virt. eigenvalues -- 1.46542 1.47608 1.48173 1.48685 1.49968 Alpha virt. eigenvalues -- 1.50392 1.51840 1.51933 1.53495 1.53965 Alpha virt. eigenvalues -- 1.56175 1.57436 1.60362 1.61361 1.63011 Alpha virt. eigenvalues -- 1.64983 1.65516 1.67375 1.69144 1.70493 Alpha virt. eigenvalues -- 1.71484 1.73354 1.73851 1.75449 1.75623 Alpha virt. eigenvalues -- 1.76100 1.77290 1.78177 1.78726 1.79531 Alpha virt. eigenvalues -- 1.80377 1.80874 1.81905 1.82356 1.83216 Alpha virt. eigenvalues -- 1.84210 1.85314 1.86268 1.86791 1.87348 Alpha virt. eigenvalues -- 1.87686 1.89875 1.89994 1.90769 1.91134 Alpha virt. eigenvalues -- 1.91534 1.92526 1.93262 1.93578 1.94422 Alpha virt. eigenvalues -- 1.95250 1.95438 1.95719 1.96749 1.98310 Alpha virt. eigenvalues -- 1.98891 2.00191 2.01124 2.01306 2.02052 Alpha virt. eigenvalues -- 2.03209 2.03798 2.04877 2.05136 2.05279 Alpha virt. eigenvalues -- 2.07052 2.07685 2.08522 2.09273 2.10029 Alpha virt. eigenvalues -- 2.10956 2.11889 2.13392 2.14889 2.15392 Alpha virt. eigenvalues -- 2.17888 2.18595 2.20366 2.21130 2.22946 Alpha virt. eigenvalues -- 2.23121 2.24482 2.25124 2.26353 2.26956 Alpha virt. eigenvalues -- 2.27261 2.28482 2.29207 2.29812 2.30019 Alpha virt. eigenvalues -- 2.30770 2.31193 2.33095 2.34202 2.35070 Alpha virt. eigenvalues -- 2.36456 2.37291 2.38013 2.38444 2.38895 Alpha virt. eigenvalues -- 2.40067 2.41902 2.42061 2.43234 2.43619 Alpha virt. eigenvalues -- 2.45910 2.46025 2.46762 2.47745 2.47994 Alpha virt. eigenvalues -- 2.48338 2.50078 2.50726 2.51526 2.51930 Alpha virt. eigenvalues -- 2.53395 2.54271 2.55831 2.57343 2.58313 Alpha virt. eigenvalues -- 2.58691 2.59284 2.60347 2.61710 2.62290 Alpha virt. eigenvalues -- 2.62544 2.62813 2.62996 2.64490 2.65169 Alpha virt. eigenvalues -- 2.65953 2.66996 2.68354 2.68931 2.69568 Alpha virt. eigenvalues -- 2.70679 2.73107 2.74772 2.75919 2.76567 Alpha virt. eigenvalues -- 2.79154 2.80464 2.81011 2.81893 2.82217 Alpha virt. eigenvalues -- 2.83313 2.85651 2.87351 2.89016 2.92073 Alpha virt. eigenvalues -- 2.93869 2.94403 2.96022 2.96929 3.02258 Alpha virt. eigenvalues -- 3.03553 3.04940 3.05495 3.07248 3.10736 Alpha virt. eigenvalues -- 3.12739 3.14904 3.16748 3.17484 3.19700 Alpha virt. eigenvalues -- 3.23395 3.24644 3.28884 3.31114 3.33993 Alpha virt. eigenvalues -- 3.37037 3.39342 3.40336 3.41840 3.42913 Alpha virt. eigenvalues -- 3.47152 3.48954 3.49593 3.55334 3.65833 Alpha virt. eigenvalues -- 3.77259 3.81090 3.91902 4.01208 4.02243 Alpha virt. eigenvalues -- 4.03335 4.05831 4.09140 4.10030 4.12221 Alpha virt. eigenvalues -- 4.12665 4.14726 4.16318 4.19394 4.19918 Alpha virt. eigenvalues -- 4.26243 4.29558 4.31628 4.35940 4.39246 Alpha virt. eigenvalues -- 4.40082 4.40718 4.44500 4.51075 4.60202 Alpha virt. eigenvalues -- 4.61968 4.68188 4.75357 4.87912 5.16738 Alpha virt. eigenvalues -- 5.46740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.323547 -0.000000 -0.000003 0.024926 0.000175 0.000000 2 F -0.000000 9.097233 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.132558 0.000010 0.000001 0.000000 4 O 0.024926 0.000000 0.000010 8.203959 0.281382 -0.000036 5 H 0.000175 0.000000 0.000001 0.281382 0.404401 0.000003 6 N 0.000000 0.000000 0.000000 -0.000036 0.000003 6.738952 7 N 0.000000 0.000000 -0.000088 0.000076 0.000002 -0.063456 8 N -0.000031 -0.000000 -0.000280 -0.002226 -0.000163 -0.075033 9 N -0.076154 -0.000000 -0.000006 0.000193 -0.000000 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000004 0.000006 0.000001 0.446132 12 C -0.000002 -0.000000 -0.000007 0.003834 -0.000299 0.506253 13 C -0.000061 0.000000 -0.003817 -0.062396 0.008335 0.005697 14 C -0.003114 -0.000018 -0.001864 0.191416 -0.025347 -0.000033 15 C 0.000840 0.004172 -0.059979 -0.034120 -0.004850 -0.000070 16 C -0.000055 -0.041000 0.002022 -0.003451 0.004167 -0.000170 17 C -0.000009 0.279270 0.000108 0.000863 -0.000103 -0.000008 18 C 0.000001 -0.043172 0.001809 -0.000005 -0.000030 0.000000 19 C -0.000002 0.004025 -0.038326 -0.000080 0.000013 0.000001 20 C -0.000058 0.000030 0.246719 0.002377 0.000388 0.000008 21 C -0.071905 0.000000 -0.003209 -0.051060 -0.003307 -0.000000 22 C 0.256296 0.000000 0.000775 -0.009371 0.001203 0.000000 23 C 0.291696 0.000000 0.000000 0.000538 -0.000155 0.000000 24 C -0.064118 0.000000 -0.000000 0.000022 -0.000004 0.000000 25 C 0.002924 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000162 -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 -0.000000 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 0.000145 -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 -0.043205 33 H 0.000041 -0.000000 0.000000 0.004665 -0.000171 -0.032266 34 H -0.000084 -0.000928 -0.000015 0.008223 0.001289 0.000003 35 H -0.000000 -0.000182 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004983 -0.000000 0.019563 0.002889 -0.000040 -0.000000 37 H -0.029199 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000013 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 0.000111 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.014024 0.002956 -0.000218 -0.000175 43 H 0.001118 -0.000000 0.000143 -0.001557 -0.000299 0.000114 7 8 9 10 11 12 1 S 0.000000 -0.000031 -0.076154 -0.000000 -0.000000 -0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000088 -0.000280 -0.000006 0.000000 0.000004 -0.000007 4 O 0.000076 -0.002226 0.000193 0.000000 0.000006 0.003834 5 H 0.000002 -0.000163 -0.000000 0.000000 0.000001 -0.000299 6 N -0.063456 -0.075033 -0.000000 0.000000 0.446132 0.506253 7 N 6.793211 0.275772 -0.000000 0.000000 0.461735 -0.099051 8 N 0.275772 6.702714 0.000000 0.000000 -0.106765 0.373424 9 N -0.000000 0.000000 6.948819 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.712416 0.000000 0.000000 11 C 0.461735 -0.106765 0.000000 0.000000 4.683216 -0.113630 12 C -0.099051 0.373424 -0.000000 0.000000 -0.113630 4.685706 13 C -0.049102 0.246537 -0.000025 0.000000 0.008502 -0.041588 14 C -0.001343 -0.043281 0.002714 -0.000000 -0.000049 -0.001156 15 C 0.001166 -0.003645 -0.000064 -0.000000 0.000300 0.000158 16 C -0.000587 0.003790 0.000000 0.000000 0.000117 0.001551 17 C 0.000022 -0.000111 -0.000000 0.000000 0.000057 0.000019 18 C -0.000032 0.000027 0.000000 0.000000 -0.000003 0.000002 19 C -0.000046 -0.000203 -0.000001 0.000000 -0.000006 -0.000010 20 C 0.003163 -0.001944 -0.000020 0.000000 0.000065 -0.000036 21 C -0.000090 0.004544 -0.045146 0.000000 0.000000 0.000242 22 C -0.000001 0.000008 0.372464 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.110693 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.442654 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.060178 0.000013 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005412 -0.000093 -0.000000 -0.000000 27 C -0.000000 -0.000000 -0.000115 -0.000142 -0.000000 0.000000 28 C 0.000000 0.000000 -0.000005 -0.098790 0.000000 0.000000 29 C -0.000000 0.000000 0.000655 -0.000071 0.000000 -0.000000 30 C -0.000000 0.000000 -0.011805 -0.000092 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.886532 0.000000 0.000000 32 H -0.049894 0.005647 -0.000000 0.000000 0.398516 0.006013 33 H 0.003619 -0.044461 -0.000000 0.000000 0.005386 0.386005 34 H -0.000037 0.000127 0.000000 0.000000 -0.000005 0.000574 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000006 0.000027 0.000168 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.004503 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 -0.000009 -0.000001 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000579 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000546 -0.000000 0.000000 41 H -0.000000 0.000000 0.017121 -0.000000 0.000000 0.000000 42 H 0.004989 -0.026746 0.000004 0.000000 -0.000074 0.004173 43 H 0.002689 -0.036545 -0.000031 0.000000 -0.000226 -0.000936 13 14 15 16 17 18 1 S -0.000061 -0.003114 0.000840 -0.000055 -0.000009 0.000001 2 F 0.000000 -0.000018 0.004172 -0.041000 0.279270 -0.043172 3 F -0.003817 -0.001864 -0.059979 0.002022 0.000108 0.001809 4 O -0.062396 0.191416 -0.034120 -0.003451 0.000863 -0.000005 5 H 0.008335 -0.025347 -0.004850 0.004167 -0.000103 -0.000030 6 N 0.005697 -0.000033 -0.000070 -0.000170 -0.000008 0.000000 7 N -0.049102 -0.001343 0.001166 -0.000587 0.000022 -0.000032 8 N 0.246537 -0.043281 -0.003645 0.003790 -0.000111 0.000027 9 N -0.000025 0.002714 -0.000064 0.000000 -0.000000 0.000000 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008502 -0.000049 0.000300 0.000117 0.000057 -0.000003 12 C -0.041588 -0.001156 0.000158 0.001551 0.000019 0.000002 13 C 4.978414 0.342334 -0.069823 -0.006643 -0.000039 -0.000043 14 C 0.342334 4.972782 0.229405 -0.044863 0.004785 -0.000406 15 C -0.069823 0.229405 5.239678 0.420692 -0.014929 -0.016993 16 C -0.006643 -0.044863 0.420692 5.224604 0.462599 -0.080780 17 C -0.000039 0.004785 -0.014929 0.462599 4.531037 0.485478 18 C -0.000043 -0.000406 -0.016993 -0.080780 0.485478 5.056950 19 C 0.000739 0.008357 -0.064913 -0.063418 -0.010234 0.457319 20 C 0.000831 -0.043842 0.463551 -0.036913 -0.028851 -0.050443 21 C -0.070232 0.356145 -0.062106 0.001189 0.000076 -0.000130 22 C -0.001705 -0.024485 0.001537 0.000117 -0.000004 -0.000002 23 C -0.000002 0.000048 0.000005 -0.000001 0.000000 -0.000000 24 C 0.000004 -0.000146 0.000002 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 -0.000145 0.000002 0.000003 0.000004 0.000001 0.000000 33 H 0.001743 -0.000218 0.000104 0.000040 -0.000000 0.000000 34 H -0.000639 -0.010509 -0.047323 0.350886 -0.019792 0.006796 35 H 0.000000 0.000011 0.000564 0.005783 -0.042723 0.358440 36 H -0.001154 -0.026997 -0.009485 -0.000231 0.000011 -0.000017 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 0.363561 -0.027610 -0.006990 0.000049 0.000012 -0.000011 43 H 0.375782 -0.039346 0.005738 0.000008 -0.000000 -0.000000 19 20 21 22 23 24 1 S -0.000002 -0.000058 -0.071905 0.256296 0.291696 -0.064118 2 F 0.004025 0.000030 0.000000 0.000000 0.000000 0.000000 3 F -0.038326 0.246719 -0.003209 0.000775 0.000000 -0.000000 4 O -0.000080 0.002377 -0.051060 -0.009371 0.000538 0.000022 5 H 0.000013 0.000388 -0.003307 0.001203 -0.000155 -0.000004 6 N 0.000001 0.000008 -0.000000 0.000000 0.000000 0.000000 7 N -0.000046 0.003163 -0.000090 -0.000001 -0.000000 -0.000000 8 N -0.000203 -0.001944 0.004544 0.000008 -0.000000 -0.000000 9 N -0.000001 -0.000020 -0.045146 0.372464 -0.110693 0.442654 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000006 0.000065 0.000000 -0.000000 -0.000000 -0.000000 12 C -0.000010 -0.000036 0.000242 -0.000003 -0.000000 -0.000000 13 C 0.000739 0.000831 -0.070232 -0.001705 -0.000002 0.000004 14 C 0.008357 -0.043842 0.356145 -0.024485 0.000048 -0.000146 15 C -0.064913 0.463551 -0.062106 0.001537 0.000005 0.000002 16 C -0.063418 -0.036913 0.001189 0.000117 -0.000001 0.000000 17 C -0.010234 -0.028851 0.000076 -0.000004 0.000000 0.000000 18 C 0.457319 -0.050443 -0.000130 -0.000002 -0.000000 -0.000000 19 C 5.335976 0.543235 0.001263 -0.000011 0.000000 0.000000 20 C 0.543235 4.595319 -0.002562 0.000280 0.000000 0.000000 21 C 0.001263 -0.002562 5.229593 0.445535 0.004655 0.004083 22 C -0.000011 0.000280 0.445535 4.995395 -0.055812 -0.054164 23 C 0.000000 0.000000 0.004655 -0.055812 5.451361 0.450125 24 C 0.000000 0.000000 0.004083 -0.054164 0.450125 4.716670 25 C 0.000000 0.000000 -0.000297 0.010798 -0.067230 0.315127 26 C -0.000000 0.000000 0.000003 -0.000080 -0.019695 -0.043907 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000074 0.006390 28 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000659 29 C -0.000000 -0.000000 -0.000000 -0.000016 -0.000231 0.006690 30 C -0.000000 -0.000000 -0.000014 -0.000106 0.012110 -0.038381 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000004 0.000033 0.000000 0.000000 0.000000 34 H -0.000065 0.004166 0.000546 -0.000007 -0.000000 -0.000000 35 H -0.033944 0.003078 0.000002 -0.000000 0.000000 0.000000 36 H 0.000159 0.000304 0.343407 -0.027712 0.000043 0.000432 37 H 0.000000 0.000000 -0.000092 0.002328 0.353584 -0.005684 38 H -0.000000 0.000000 0.000000 -0.000003 0.004972 -0.012602 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000006 -0.000183 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000178 41 H -0.000000 -0.000000 -0.000043 -0.000333 0.000581 -0.012864 42 H 0.000103 0.001443 -0.000575 0.000071 0.000000 -0.000000 43 H -0.000001 0.000021 -0.002203 0.001268 -0.000003 -0.000002 25 26 27 28 29 30 1 S 0.002924 0.000162 -0.000001 -0.000000 0.000013 0.000145 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 -0.060178 0.005412 -0.000115 -0.000005 0.000655 -0.011805 10 N 0.000013 -0.000093 -0.000142 -0.098790 -0.000071 -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 -0.000297 0.000003 -0.000000 0.000000 -0.000000 -0.000014 22 C 0.010798 -0.000080 0.000002 0.000000 -0.000016 -0.000106 23 C -0.067230 -0.019695 0.000074 -0.000001 -0.000231 0.012110 24 C 0.315127 -0.043907 0.006390 0.000659 0.006690 -0.038381 25 C 4.839941 0.526722 -0.022279 -0.023691 -0.024544 0.481791 26 C 0.526722 4.966412 0.497621 -0.033573 -0.048358 -0.068590 27 C -0.022279 0.497621 4.850604 0.531715 -0.028894 -0.047750 28 C -0.023691 -0.033573 0.531715 4.881554 0.525175 -0.030514 29 C -0.024544 -0.048358 -0.028894 0.525175 4.877877 0.474638 30 C 0.481791 -0.068590 -0.047750 -0.030514 0.474638 4.989419 31 C 0.001147 0.005287 -0.041476 0.216419 -0.041669 0.004840 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 -0.000010 0.000000 -0.000000 0.000000 0.000000 -0.000008 37 H -0.006204 0.002640 0.000098 0.000000 0.000003 -0.000233 38 H -0.036432 0.364804 -0.034493 0.003707 0.000562 0.005177 39 H 0.003014 -0.031439 0.373083 -0.039747 0.004423 0.000624 40 H 0.003149 0.000577 0.004492 -0.040946 0.374212 -0.031132 41 H -0.039600 0.005020 0.000505 0.003764 -0.036875 0.371499 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 0.000041 -0.000084 -0.000000 0.004983 2 F 0.000000 -0.000000 -0.000000 -0.000928 -0.000182 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000015 -0.000010 0.019563 4 O 0.000000 0.000000 0.004665 0.008223 -0.000000 0.002889 5 H 0.000000 0.000000 -0.000171 0.001289 -0.000000 -0.000040 6 N 0.000000 -0.043205 -0.032266 0.000003 0.000000 -0.000000 7 N 0.000000 -0.049894 0.003619 -0.000037 -0.000000 -0.000006 8 N 0.000000 0.005647 -0.044461 0.000127 -0.000000 0.000027 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000168 10 N 0.886532 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.398516 0.005386 -0.000005 0.000000 -0.000000 12 C 0.000000 0.006013 0.386005 0.000574 -0.000000 -0.000005 13 C 0.000000 -0.000145 0.001743 -0.000639 0.000000 -0.001154 14 C 0.000000 0.000002 -0.000218 -0.010509 0.000011 -0.026997 15 C -0.000000 0.000003 0.000104 -0.047323 0.000564 -0.009485 16 C 0.000000 0.000004 0.000040 0.350886 0.005783 -0.000231 17 C 0.000000 0.000001 -0.000000 -0.019792 -0.042723 0.000011 18 C -0.000000 0.000000 0.000000 0.006796 0.358440 -0.000017 19 C -0.000000 0.000000 0.000000 -0.000065 -0.033944 0.000159 20 C 0.000000 -0.000000 -0.000004 0.004166 0.003078 0.000304 21 C -0.000000 -0.000000 0.000033 0.000546 0.000002 0.343407 22 C 0.000000 -0.000000 0.000000 -0.000007 -0.000000 -0.027712 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000043 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000432 25 C 0.001147 0.000000 0.000000 -0.000000 0.000000 -0.000010 26 C 0.005287 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041476 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.216419 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041669 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004840 -0.000000 -0.000000 0.000000 -0.000000 -0.000008 31 C 4.730115 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.556375 -0.000142 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000142 0.528926 0.000058 0.000000 -0.000001 34 H -0.000000 0.000000 0.000058 0.593446 -0.000152 -0.000028 35 H 0.000000 0.000000 0.000000 -0.000152 0.591158 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000028 0.000000 0.520095 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000229 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006436 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006617 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000198 -0.000000 -0.000000 0.000000 -0.000000 0.000088 42 H 0.000000 -0.000022 -0.000103 -0.000001 -0.000000 0.000688 43 H 0.000000 0.000006 0.001339 -0.000009 -0.000000 0.000078 37 38 39 40 41 42 1 S -0.029199 0.000013 -0.000000 -0.000000 0.000111 -0.000024 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 0.014024 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002956 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000218 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000175 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004989 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.026746 9 N 0.004503 -0.000009 0.000001 -0.000003 0.017121 0.000004 10 N 0.000000 -0.000001 0.000579 0.000546 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000074 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004173 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.363561 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027610 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006990 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000049 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 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 0.000103 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001443 21 C -0.000092 0.000000 0.000000 -0.000000 -0.000043 -0.000575 22 C 0.002328 -0.000003 -0.000000 0.000000 -0.000333 0.000071 23 C 0.353584 0.004972 0.000006 0.000001 0.000581 0.000000 24 C -0.005684 -0.012602 -0.000183 -0.000178 -0.012864 -0.000000 25 C -0.006204 -0.036432 0.003014 0.003149 -0.039600 -0.000000 26 C 0.002640 0.364804 -0.031439 0.000577 0.005020 0.000000 27 C 0.000098 -0.034493 0.373083 0.004492 0.000505 -0.000000 28 C 0.000000 0.003707 -0.039747 -0.040946 0.003764 0.000000 29 C 0.000003 0.000562 0.004423 0.374212 -0.036875 0.000000 30 C -0.000233 0.005177 0.000624 -0.031132 0.371499 0.000000 31 C 0.000000 -0.000229 -0.006436 -0.006617 -0.000198 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000103 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000088 0.000688 37 H 0.500004 0.002436 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002436 0.596014 -0.005179 0.000016 -0.000146 0.000000 39 H -0.000002 -0.005179 0.570156 -0.000147 0.000015 0.000000 40 H 0.000000 0.000016 -0.000147 0.568375 -0.004912 0.000000 41 H -0.000010 -0.000146 0.000015 -0.004912 0.562312 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.526576 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.021087 43 1 S 0.001118 2 F -0.000000 3 F 0.000143 4 O -0.001557 5 H -0.000299 6 N 0.000114 7 N 0.002689 8 N -0.036545 9 N -0.000031 10 N 0.000000 11 C -0.000226 12 C -0.000936 13 C 0.375782 14 C -0.039346 15 C 0.005738 16 C 0.000008 17 C -0.000000 18 C -0.000000 19 C -0.000001 20 C 0.000021 21 C -0.002203 22 C 0.001268 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 0.000006 33 H 0.001339 34 H -0.000009 35 H -0.000000 36 H 0.000078 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.021087 43 H 0.562304 Mulliken charges: 1 1 S 0.337832 2 F -0.299430 3 F -0.310130 4 O -0.564031 5 H 0.333625 6 N -0.482709 7 N -0.282710 8 N -0.271182 9 N -0.490455 10 N -0.500897 11 C 0.216723 12 C 0.288768 13 C -0.025064 14 C 0.186629 15 C 0.027374 16 C -0.199507 17 C 0.352467 18 C -0.174754 19 C -0.139928 20 C 0.299695 21 C -0.078348 22 C 0.085736 23 C -0.315977 24 C 0.289373 25 C 0.095837 26 C -0.128924 27 C -0.089432 28 C 0.104275 29 C -0.083592 30 C -0.111619 31 C 0.252285 32 H 0.126840 33 H 0.145407 34 H 0.113483 35 H 0.117975 36 H 0.172759 37 H 0.175828 38 H 0.111391 39 H 0.131230 40 H 0.132564 41 H 0.133967 42 H 0.164988 43 H 0.151638 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.337832 2 F -0.299430 3 F -0.310130 4 O -0.230406 6 N -0.482709 7 N -0.282710 8 N -0.271182 9 N -0.490455 10 N -0.500897 11 C 0.343564 12 C 0.434176 13 C 0.291561 14 C 0.186629 15 C 0.027374 16 C -0.086024 17 C 0.352467 18 C -0.056779 19 C -0.139928 20 C 0.299695 21 C 0.094412 22 C 0.085736 23 C -0.140149 24 C 0.289373 25 C 0.095837 26 C -0.017533 27 C 0.041798 28 C 0.104275 29 C 0.048972 30 C 0.022348 31 C 0.252285 APT charges: 1 1 S 0.259952 2 F -0.718299 3 F -0.319738 4 O -0.469253 5 H 0.199027 6 N -0.566808 7 N -0.266357 8 N -0.392143 9 N -0.115916 10 N -0.512863 11 C 0.268205 12 C 0.399449 13 C 0.534382 14 C 0.117379 15 C 0.253291 16 C -0.223795 17 C 0.707781 18 C 0.463277 19 C -0.633284 20 C 0.112792 21 C 0.350441 22 C 0.068169 23 C -0.526978 24 C 0.035568 25 C 0.187063 26 C -0.152852 27 C 0.056110 28 C -0.060260 29 C 0.019445 30 C -0.184926 31 C 0.388611 32 H 0.064130 33 H 0.100825 34 H 0.093016 35 H -0.022178 36 H 0.061811 37 H 0.136985 38 H 0.069597 39 H 0.045833 40 H 0.049776 41 H 0.096276 42 H 0.049888 43 H -0.023431 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.259952 2 F -0.718299 3 F -0.319738 4 O -0.270226 6 N -0.566808 7 N -0.266357 8 N -0.392143 9 N -0.115916 10 N -0.512863 11 C 0.332336 12 C 0.500274 13 C 0.560840 14 C 0.117379 15 C 0.253291 16 C -0.130779 17 C 0.707781 18 C 0.441099 19 C -0.633284 20 C 0.112792 21 C 0.412252 22 C 0.068169 23 C -0.389992 24 C 0.035568 25 C 0.187063 26 C -0.083255 27 C 0.101944 28 C -0.060260 29 C 0.069222 30 C -0.088650 31 C 0.388611 Electronic spatial extent (au): = 102066.8904 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1918 Y= -7.0818 Z= 4.1776 Tot= 8.2244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.7817 YY= -281.3206 ZZ= -200.2703 XY= -8.8560 XZ= 30.1238 YZ= -38.6522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.3425 YY= -59.1964 ZZ= 21.8539 XY= -8.8560 XZ= 30.1238 YZ= -38.6522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1163.0109 YYY= -5239.9615 ZZZ= -5242.4431 XYY= -509.8544 XXY= -1400.5981 XXZ= -1174.2519 XZZ= -13.3372 YZZ= -2324.2183 YYZ= -1963.8670 XYZ= 156.9954 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7916.6712 YYYY= -76400.6891 ZZZZ= -109806.8907 XXXY= -8369.6351 XXXZ= -5527.5913 YYYX= -9887.4884 YYYZ= -36673.8042 ZZZX= -1735.8002 ZZZY= -50989.2615 XXYY= -12357.9798 XXZZ= -12623.1368 YYZZ= -35062.3935 XXYZ= -9115.9615 YYXZ= -1111.9939 ZZXY= -415.5244 N-N= 2.787187779538D+03 E-N=-9.680509939556D+03 KE= 1.741327216092D+03 Exact polarizability: 201.221 -47.473 406.519 -4.979-177.157 914.039 Approx polarizability: 346.496-302.5391545.045 357.180********2731.966 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 --- -1.6334 -0.0024 -0.0024 -0.0008 1.8181 3.9743 Low frequencies --- 14.8730 16.8731 27.9579 Diagonal vibrational polarizability: 192.7880416 124.9116247 171.0678229 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 -- 14.8014 16.7998 27.9487 Red. masses -- 6.1699 4.9782 8.0165 Frc consts -- 0.0008 0.0008 0.0037 IR Inten -- 0.5765 0.2204 2.1249 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.01 -0.01 -0.04 0.00 -0.01 0.17 0.07 0.01 2 9 0.11 0.01 -0.17 0.07 -0.06 -0.10 0.01 0.05 -0.06 3 9 -0.08 0.02 0.01 -0.09 0.01 0.00 -0.06 0.08 -0.02 4 8 -0.08 0.02 -0.00 -0.01 0.01 0.00 -0.05 0.08 0.00 5 1 -0.08 0.02 -0.02 -0.01 -0.01 -0.02 -0.05 0.08 0.04 6 7 0.05 -0.03 0.10 0.06 0.04 0.05 0.01 -0.24 0.14 7 7 0.03 -0.02 0.07 0.01 0.04 0.04 -0.10 -0.16 -0.09 8 7 -0.02 -0.01 0.07 0.00 0.04 0.04 -0.03 -0.06 0.02 9 7 -0.08 0.01 -0.00 -0.05 -0.00 -0.00 0.02 0.05 0.01 10 7 0.15 -0.04 0.07 0.15 0.00 0.05 -0.16 -0.14 0.01 11 6 0.07 -0.03 0.09 0.05 0.04 0.05 -0.07 -0.26 -0.02 12 6 0.00 -0.01 0.09 0.03 0.04 0.04 0.03 -0.11 0.15 13 6 -0.07 0.01 0.05 -0.03 0.03 0.03 -0.04 0.06 -0.02 14 6 -0.08 0.02 -0.00 -0.04 0.01 0.00 -0.05 0.08 -0.01 15 6 -0.03 0.01 -0.04 -0.02 -0.01 -0.02 -0.04 0.07 -0.03 16 6 0.02 0.01 -0.09 0.02 -0.03 -0.05 -0.02 0.06 -0.03 17 6 0.06 0.01 -0.13 0.03 -0.05 -0.07 -0.01 0.06 -0.05 18 6 0.06 0.01 -0.13 0.00 -0.05 -0.07 -0.01 0.06 -0.06 19 6 0.01 0.01 -0.09 -0.04 -0.03 -0.05 -0.03 0.06 -0.05 20 6 -0.03 0.01 -0.04 -0.05 -0.01 -0.02 -0.04 0.07 -0.03 21 6 -0.11 0.02 -0.01 -0.06 0.01 -0.00 -0.04 0.09 -0.01 22 6 -0.09 0.02 -0.01 -0.05 0.00 -0.00 0.04 0.07 0.00 23 6 -0.03 0.01 0.00 -0.03 -0.00 -0.00 0.20 0.05 0.02 24 6 -0.04 0.01 0.00 -0.04 -0.00 -0.00 0.10 0.04 0.02 25 6 -0.00 -0.00 0.02 -0.02 -0.01 0.00 0.07 0.01 0.02 26 6 0.20 0.00 0.06 -0.22 -0.02 -0.04 -0.01 -0.02 -0.02 27 6 0.24 -0.01 0.07 -0.18 -0.02 -0.03 -0.06 -0.06 -0.02 28 6 0.07 -0.02 0.04 0.06 -0.00 0.03 -0.04 -0.06 0.02 29 6 -0.13 -0.03 0.00 0.25 0.01 0.07 0.05 -0.03 0.06 30 6 -0.16 -0.02 -0.01 0.20 0.01 0.06 0.10 0.00 0.06 31 6 0.12 -0.03 0.06 0.11 0.00 0.04 -0.10 -0.10 0.01 32 1 0.11 -0.04 0.09 0.06 0.04 0.06 -0.11 -0.36 -0.07 33 1 -0.03 -0.01 0.09 0.03 0.04 0.04 0.08 -0.06 0.26 34 1 0.02 0.01 -0.08 0.04 -0.03 -0.05 -0.02 0.06 -0.03 35 1 0.10 0.01 -0.18 0.01 -0.06 -0.10 0.01 0.05 -0.09 36 1 -0.13 0.02 -0.02 -0.08 0.01 -0.01 -0.09 0.09 -0.02 37 1 -0.02 0.01 0.00 -0.01 -0.01 -0.00 0.29 0.03 0.02 38 1 0.34 0.02 0.08 -0.41 -0.04 -0.09 -0.04 -0.02 -0.05 39 1 0.40 -0.00 0.10 -0.33 -0.03 -0.07 -0.13 -0.08 -0.05 40 1 -0.25 -0.04 -0.02 0.42 0.03 0.12 0.07 -0.03 0.09 41 1 -0.31 -0.02 -0.04 0.35 0.02 0.10 0.16 0.03 0.09 42 1 -0.07 0.01 0.05 -0.05 0.04 0.03 -0.05 0.08 -0.11 43 1 -0.10 0.01 0.08 -0.04 0.04 0.04 -0.04 0.13 0.03 4 5 6 A A A Frequencies -- 32.1052 41.8830 44.6102 Red. masses -- 8.1602 6.6344 9.8957 Frc consts -- 0.0050 0.0069 0.0116 IR Inten -- 0.4957 0.8383 1.6595 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.03 -0.08 0.11 -0.02 0.02 0.07 -0.13 0.01 2 9 -0.17 -0.02 0.16 -0.20 0.07 0.06 0.07 0.16 -0.11 3 9 0.02 0.04 -0.06 0.04 -0.04 -0.08 -0.15 -0.01 0.22 4 8 0.09 0.04 -0.03 -0.11 -0.02 -0.04 -0.03 -0.04 -0.08 5 1 0.09 0.02 -0.07 -0.11 -0.01 0.01 -0.03 -0.04 -0.06 6 7 0.28 -0.11 0.15 0.10 0.04 0.03 0.15 -0.01 0.06 7 7 0.00 -0.06 -0.07 0.25 0.01 0.13 -0.11 -0.01 -0.02 8 7 0.10 0.01 0.02 -0.01 -0.02 0.04 0.00 -0.00 0.01 9 7 -0.02 0.02 -0.04 -0.06 -0.02 -0.02 -0.01 -0.13 -0.02 10 7 0.14 -0.05 0.02 -0.04 0.03 -0.04 0.01 0.27 -0.16 11 6 0.12 -0.13 0.01 0.30 0.05 0.13 -0.02 -0.02 0.01 12 6 0.26 -0.03 0.15 -0.09 -0.01 -0.02 0.16 -0.00 0.06 13 6 0.05 0.08 -0.01 -0.07 -0.05 0.03 -0.04 -0.01 0.00 14 6 0.05 0.04 -0.02 -0.09 -0.02 -0.03 -0.04 -0.04 -0.02 15 6 0.01 0.02 -0.00 -0.06 -0.01 -0.04 -0.04 0.01 0.02 16 6 -0.04 0.01 0.05 -0.12 0.02 -0.01 0.02 0.06 -0.07 17 6 -0.12 -0.00 0.11 -0.12 0.04 0.01 0.01 0.11 -0.02 18 6 -0.15 -0.00 0.11 -0.05 0.04 -0.01 -0.07 0.11 0.13 19 6 -0.10 0.01 0.06 0.02 0.01 -0.06 -0.13 0.07 0.21 20 6 -0.02 0.03 -0.00 0.00 -0.01 -0.06 -0.11 0.02 0.15 21 6 0.04 0.03 -0.03 -0.11 -0.02 -0.04 -0.05 -0.10 -0.00 22 6 -0.02 0.03 -0.05 -0.04 -0.02 -0.02 -0.01 -0.13 -0.01 23 6 -0.15 0.02 -0.09 0.15 -0.02 0.03 0.08 -0.12 0.02 24 6 -0.08 0.02 -0.06 0.04 -0.02 0.00 0.03 -0.12 -0.00 25 6 -0.06 0.00 -0.05 0.03 -0.01 -0.00 0.02 -0.07 -0.02 26 6 -0.02 -0.01 -0.06 0.01 -0.00 0.00 0.01 -0.01 0.03 27 6 0.03 -0.02 -0.04 -0.00 0.01 -0.01 0.01 0.07 -0.00 28 6 0.03 -0.02 -0.02 0.00 0.01 -0.02 0.02 0.08 -0.08 29 6 -0.02 -0.01 -0.02 0.03 0.00 -0.02 0.02 0.02 -0.13 30 6 -0.06 0.00 -0.04 0.04 -0.01 -0.01 0.03 -0.06 -0.10 31 6 0.09 -0.03 -0.00 -0.02 0.02 -0.03 0.01 0.17 -0.12 32 1 0.08 -0.20 -0.03 0.49 0.08 0.19 -0.07 -0.03 -0.01 33 1 0.36 0.01 0.23 -0.28 -0.03 -0.09 0.27 0.00 0.10 34 1 -0.02 0.01 0.04 -0.18 0.02 0.02 0.08 0.06 -0.16 35 1 -0.22 -0.02 0.18 -0.05 0.07 0.00 -0.09 0.14 0.16 36 1 0.07 0.03 -0.01 -0.17 -0.02 -0.05 -0.09 -0.11 0.03 37 1 -0.21 0.01 -0.11 0.25 -0.02 0.06 0.13 -0.12 0.04 38 1 -0.01 -0.00 -0.07 -0.01 -0.01 0.01 0.01 -0.02 0.08 39 1 0.07 -0.03 -0.04 -0.03 0.01 -0.01 0.00 0.11 0.04 40 1 -0.02 -0.01 -0.01 0.04 0.00 -0.03 0.03 0.03 -0.19 41 1 -0.10 0.01 -0.04 0.06 -0.01 -0.01 0.03 -0.11 -0.14 42 1 0.00 0.10 -0.07 -0.05 -0.06 0.07 -0.07 0.00 0.01 43 1 0.06 0.15 0.04 -0.12 -0.08 0.05 -0.03 0.01 0.01 7 8 9 A A A Frequencies -- 57.1962 62.4929 86.6641 Red. masses -- 7.3591 8.5768 8.2060 Frc consts -- 0.0142 0.0197 0.0363 IR Inten -- 0.0680 1.0356 0.2414 Atom AN X Y Z X Y Z X Y Z 1 16 -0.14 0.02 -0.05 0.18 0.02 0.02 -0.04 -0.03 -0.09 2 9 0.09 -0.04 -0.06 0.07 -0.02 0.01 -0.03 -0.08 0.11 3 9 -0.15 0.05 0.09 -0.05 0.05 0.06 -0.00 0.11 -0.05 4 8 0.01 0.02 0.00 0.07 0.04 0.02 0.08 0.10 0.04 5 1 0.00 0.04 -0.05 0.08 0.03 0.04 0.09 0.06 -0.01 6 7 -0.05 -0.07 -0.03 -0.19 -0.09 -0.03 -0.22 -0.05 0.12 7 7 0.25 -0.04 -0.00 0.20 -0.05 -0.02 0.07 0.02 0.05 8 7 -0.00 -0.03 -0.05 0.01 -0.02 -0.03 0.02 0.09 0.10 9 7 0.15 0.03 0.03 -0.11 0.01 -0.04 0.01 -0.09 0.04 10 7 -0.18 -0.05 -0.04 0.32 0.01 0.07 -0.04 0.24 -0.18 11 6 0.21 -0.06 0.00 0.07 -0.09 -0.02 -0.08 -0.05 0.07 12 6 -0.17 -0.04 -0.06 -0.22 -0.04 -0.03 -0.15 0.04 0.15 13 6 0.02 0.01 -0.05 0.05 0.05 -0.03 0.02 0.16 0.08 14 6 0.02 0.02 -0.01 0.06 0.04 0.01 0.02 0.11 0.05 15 6 -0.00 0.01 0.01 0.03 0.03 0.03 0.01 0.07 0.03 16 6 0.06 -0.01 -0.04 0.07 0.01 0.01 -0.00 0.03 0.08 17 6 0.01 -0.02 -0.00 0.03 -0.00 0.03 0.01 -0.03 0.03 18 6 -0.13 -0.02 0.09 -0.06 -0.00 0.08 0.07 -0.03 -0.10 19 6 -0.19 0.00 0.13 -0.09 0.02 0.10 0.08 0.01 -0.14 20 6 -0.11 0.02 0.08 -0.04 0.03 0.06 0.03 0.06 -0.05 21 6 0.08 0.02 0.01 0.04 0.03 0.01 -0.02 0.05 0.05 22 6 0.06 0.02 0.00 0.02 0.02 -0.01 -0.01 -0.02 0.00 23 6 -0.10 0.03 -0.04 0.06 0.00 -0.01 -0.03 -0.12 -0.08 24 6 0.07 0.03 0.00 -0.10 -0.00 -0.04 0.01 -0.14 -0.01 25 6 0.11 0.03 0.02 -0.18 -0.01 -0.06 0.04 -0.14 0.00 26 6 0.10 0.02 0.01 -0.17 -0.01 -0.06 0.04 -0.10 0.03 27 6 0.06 0.00 0.00 -0.11 -0.01 -0.04 0.04 -0.05 0.01 28 6 0.03 0.00 0.00 -0.07 -0.01 -0.03 0.04 -0.04 -0.05 29 6 0.07 0.01 0.02 -0.15 -0.01 -0.05 0.06 -0.08 -0.08 30 6 0.11 0.03 0.03 -0.21 -0.01 -0.06 0.06 -0.13 -0.05 31 6 -0.07 -0.02 -0.02 0.12 0.00 0.02 0.01 0.07 -0.10 32 1 0.38 -0.08 0.03 0.17 -0.13 -0.01 -0.08 -0.12 0.03 33 1 -0.38 -0.03 -0.09 -0.40 -0.02 -0.04 -0.23 0.08 0.19 34 1 0.16 -0.01 -0.10 0.13 0.01 -0.02 -0.03 0.02 0.15 35 1 -0.17 -0.05 0.12 -0.10 -0.02 0.11 0.10 -0.06 -0.15 36 1 0.15 0.01 0.02 -0.02 0.03 0.00 -0.03 0.05 0.10 37 1 -0.21 0.03 -0.06 0.11 -0.00 -0.01 -0.04 -0.14 -0.12 38 1 0.13 0.02 0.00 -0.19 -0.01 -0.07 0.04 -0.11 0.07 39 1 0.05 -0.00 -0.01 -0.07 -0.01 -0.04 0.04 -0.01 0.04 40 1 0.05 0.01 0.03 -0.13 -0.01 -0.04 0.07 -0.07 -0.12 41 1 0.12 0.04 0.04 -0.23 -0.02 -0.07 0.07 -0.17 -0.08 42 1 0.01 0.02 -0.10 0.04 0.06 -0.09 -0.03 0.18 0.01 43 1 0.04 0.05 -0.03 0.08 0.09 -0.01 0.03 0.23 0.12 10 11 12 A A A Frequencies -- 105.1240 129.5414 139.4400 Red. masses -- 6.6685 7.7124 9.6005 Frc consts -- 0.0434 0.0763 0.1100 IR Inten -- 2.4299 1.6431 0.6528 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.01 0.08 -0.06 -0.03 -0.03 -0.03 2 9 -0.04 -0.01 0.02 0.08 -0.04 -0.06 -0.15 0.01 0.08 3 9 -0.10 0.04 0.07 0.09 0.04 -0.17 -0.18 -0.00 0.17 4 8 -0.02 0.02 0.00 -0.20 0.03 0.07 -0.05 -0.02 -0.02 5 1 -0.02 0.01 0.11 -0.22 0.15 0.05 -0.05 0.00 -0.05 6 7 0.19 -0.02 -0.05 0.06 0.05 -0.02 -0.10 0.03 0.07 7 7 -0.01 -0.00 -0.16 -0.07 -0.02 0.10 0.01 0.01 0.15 8 7 -0.12 0.03 -0.16 -0.02 -0.09 0.04 0.09 -0.02 0.14 9 7 0.15 -0.03 0.09 0.21 0.04 0.10 0.29 0.00 0.02 10 7 0.08 0.10 0.04 0.15 0.22 -0.05 0.18 -0.26 0.06 11 6 0.17 -0.03 -0.10 -0.02 0.06 0.06 -0.10 0.04 0.11 12 6 0.01 0.01 -0.09 0.05 -0.05 -0.03 0.01 -0.00 0.10 13 6 -0.06 0.06 -0.14 -0.02 -0.16 0.05 0.00 -0.05 0.11 14 6 -0.03 0.02 0.02 -0.05 0.02 0.02 -0.03 -0.02 -0.01 15 6 -0.09 0.04 0.06 0.01 0.03 -0.02 0.01 -0.02 -0.04 16 6 -0.11 0.02 0.09 0.04 0.01 -0.04 0.00 -0.01 -0.04 17 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.02 18 6 0.14 0.00 -0.17 -0.14 -0.01 0.07 0.09 -0.00 -0.11 19 6 0.12 0.01 -0.15 -0.13 0.00 0.05 0.07 -0.01 -0.08 20 6 -0.03 0.03 -0.00 -0.01 0.03 -0.04 -0.02 -0.02 -0.00 21 6 0.10 -0.01 0.07 0.06 0.09 0.03 0.05 -0.03 -0.01 22 6 0.12 -0.02 0.08 0.12 0.09 0.05 0.16 -0.03 0.00 23 6 -0.06 -0.04 0.03 0.03 0.01 -0.05 0.01 0.01 -0.02 24 6 0.03 -0.04 0.06 0.13 -0.01 0.04 0.17 0.02 -0.01 25 6 -0.03 -0.04 0.05 0.04 -0.07 0.03 0.08 0.07 -0.06 26 6 -0.05 -0.03 0.06 -0.03 -0.08 0.01 -0.00 0.07 -0.08 27 6 -0.08 -0.02 0.05 -0.11 -0.10 -0.00 -0.11 0.09 -0.12 28 6 -0.07 -0.02 0.04 -0.12 -0.10 -0.00 -0.12 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.12 -0.09 0.00 -0.10 0.08 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.08 0.02 0.01 0.07 -0.12 31 6 -0.01 0.03 0.04 -0.02 -0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.29 -0.06 -0.08 -0.04 0.13 0.09 -0.18 0.06 0.10 33 1 -0.04 0.03 -0.07 0.11 -0.09 -0.09 0.05 -0.02 0.08 34 1 -0.18 0.02 0.16 0.10 0.01 -0.07 -0.03 -0.01 -0.03 35 1 0.28 0.01 -0.30 -0.21 -0.03 0.13 0.16 0.01 -0.17 36 1 0.15 -0.02 0.10 0.14 0.09 0.01 0.08 -0.03 0.00 37 1 -0.16 -0.04 0.00 -0.04 -0.02 -0.10 -0.11 0.02 -0.03 38 1 -0.04 -0.03 0.07 0.00 -0.08 0.01 0.03 0.07 -0.06 39 1 -0.08 -0.01 0.05 -0.13 -0.10 -0.01 -0.14 0.11 -0.11 40 1 -0.09 -0.03 0.01 -0.15 -0.10 0.01 -0.13 0.08 -0.17 41 1 -0.05 -0.05 0.03 -0.01 -0.07 0.03 0.04 0.05 -0.12 42 1 -0.10 0.08 -0.20 0.11 -0.20 0.14 0.01 -0.05 0.16 43 1 0.03 0.12 -0.16 -0.12 -0.28 0.02 -0.07 -0.08 0.14 13 14 15 A A A Frequencies -- 154.0342 163.9151 174.0457 Red. masses -- 8.4934 8.9747 9.5980 Frc consts -- 0.1187 0.1421 0.1713 IR Inten -- 7.5593 8.5110 1.3511 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.11 -0.08 -0.02 0.08 -0.01 0.01 -0.11 0.10 2 9 -0.03 -0.09 0.18 -0.18 0.13 -0.02 -0.11 -0.06 0.11 3 9 -0.17 0.06 0.24 -0.11 -0.17 0.15 -0.13 0.27 -0.07 4 8 -0.16 0.02 0.10 0.16 -0.07 -0.04 -0.04 0.03 -0.21 5 1 -0.18 0.13 0.12 0.18 -0.15 -0.17 -0.06 0.09 -0.04 6 7 0.09 0.04 -0.09 -0.09 -0.01 0.00 -0.05 -0.00 -0.10 7 7 -0.06 -0.05 0.07 0.07 0.01 -0.01 0.07 -0.04 0.03 8 7 -0.03 -0.14 -0.01 0.13 0.04 0.03 0.17 -0.08 0.02 9 7 -0.16 0.07 -0.05 0.03 0.10 -0.01 -0.02 -0.07 -0.01 10 7 -0.09 0.06 -0.12 0.03 0.32 -0.05 -0.07 0.06 0.09 11 6 0.01 0.05 0.02 -0.05 -0.02 -0.02 -0.06 0.01 -0.03 12 6 0.06 -0.09 -0.11 0.03 0.02 0.03 0.10 -0.06 -0.07 13 6 0.01 -0.19 0.02 0.05 0.05 0.00 0.10 -0.11 0.01 14 6 -0.00 0.00 0.04 0.04 -0.05 -0.06 0.05 0.00 -0.08 15 6 0.04 0.03 0.05 0.04 -0.12 -0.12 0.16 0.13 -0.14 16 6 0.07 -0.00 0.07 0.02 -0.07 -0.16 0.19 0.10 -0.15 17 6 0.06 -0.04 0.05 -0.02 0.02 -0.08 0.01 0.03 -0.06 18 6 0.13 -0.04 -0.05 0.05 0.01 -0.03 -0.08 0.02 -0.08 19 6 0.08 0.00 -0.03 0.05 -0.03 0.00 -0.06 0.04 -0.12 20 6 -0.00 0.03 0.07 -0.00 -0.12 -0.02 0.03 0.14 -0.12 21 6 0.02 0.09 0.00 -0.02 -0.01 -0.08 0.03 -0.10 -0.02 22 6 -0.06 0.10 -0.03 0.01 0.07 -0.02 0.02 -0.10 0.00 23 6 0.01 0.05 -0.09 0.01 0.10 -0.01 -0.05 -0.04 0.08 24 6 -0.10 0.03 -0.07 0.04 0.10 -0.00 -0.05 -0.03 0.04 25 6 -0.05 -0.01 -0.06 0.02 0.02 0.03 -0.05 -0.00 0.05 26 6 0.01 -0.03 -0.07 0.02 -0.05 -0.02 -0.03 0.01 0.08 27 6 0.10 -0.05 -0.04 -0.03 -0.16 0.02 0.01 0.02 0.10 28 6 0.12 -0.06 -0.02 -0.06 -0.17 0.11 0.01 0.01 0.12 29 6 0.09 -0.03 -0.00 -0.06 -0.11 0.16 0.00 0.00 0.10 30 6 -0.00 -0.01 -0.03 -0.02 0.00 0.13 -0.04 -0.00 0.08 31 6 0.05 -0.04 -0.05 -0.03 -0.07 0.08 -0.01 0.03 0.11 32 1 0.00 0.14 0.06 -0.12 -0.04 -0.05 -0.16 0.05 -0.04 33 1 0.10 -0.14 -0.18 0.04 0.03 0.05 0.15 -0.09 -0.10 34 1 0.07 -0.00 0.10 -0.02 -0.07 -0.20 0.27 0.10 -0.16 35 1 0.17 -0.06 -0.11 0.07 0.06 -0.02 -0.16 -0.01 -0.02 36 1 0.04 0.09 -0.03 -0.06 -0.00 -0.14 0.02 -0.10 0.01 37 1 0.07 0.03 -0.10 0.00 0.10 -0.01 -0.07 -0.02 0.11 38 1 -0.01 -0.03 -0.11 0.04 -0.04 -0.09 -0.05 0.01 0.09 39 1 0.13 -0.07 -0.05 -0.02 -0.23 -0.04 0.02 0.01 0.09 40 1 0.11 -0.04 0.03 -0.09 -0.12 0.24 0.02 0.00 0.09 41 1 -0.03 0.00 -0.03 -0.03 0.07 0.19 -0.05 0.01 0.09 42 1 0.15 -0.23 0.08 -0.02 0.07 -0.01 0.17 -0.13 0.07 43 1 -0.06 -0.31 -0.03 0.06 0.10 0.04 0.01 -0.18 0.02 16 17 18 A A A Frequencies -- 191.7634 221.0224 238.8299 Red. masses -- 7.4540 7.2744 7.0034 Frc consts -- 0.1615 0.2094 0.2354 IR Inten -- 1.0191 6.2186 2.6058 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.02 -0.07 0.12 -0.01 0.06 -0.10 2 9 0.04 -0.08 0.11 0.13 -0.06 -0.02 0.05 0.04 -0.11 3 9 0.01 0.06 0.05 0.01 0.10 -0.04 -0.06 -0.00 -0.02 4 8 0.02 0.01 -0.02 -0.01 -0.04 -0.15 0.08 0.00 -0.05 5 1 0.02 0.02 -0.11 -0.01 -0.06 0.09 0.09 -0.04 -0.01 6 7 0.03 -0.01 -0.04 -0.04 0.00 0.02 -0.07 0.00 -0.11 7 7 -0.01 -0.01 -0.06 0.03 -0.00 0.05 0.14 -0.05 0.06 8 7 -0.04 -0.00 -0.06 0.05 -0.01 0.05 0.26 -0.09 0.04 9 7 -0.16 -0.00 -0.05 0.02 0.04 -0.10 -0.08 -0.01 0.01 10 7 0.17 0.02 0.05 0.04 0.12 -0.13 -0.01 -0.03 0.10 11 6 0.03 -0.02 -0.05 -0.03 0.01 0.03 -0.07 0.02 -0.03 12 6 -0.01 -0.00 -0.05 0.01 -0.01 0.03 0.15 -0.07 -0.06 13 6 0.01 0.01 -0.03 -0.02 -0.02 0.02 0.10 -0.06 0.00 14 6 0.02 0.00 0.00 -0.01 -0.05 -0.03 0.05 0.00 -0.02 15 6 0.06 0.04 0.01 -0.10 0.06 0.13 -0.14 0.00 0.10 16 6 0.09 0.01 0.02 -0.18 0.05 0.21 -0.27 0.01 0.18 17 6 0.06 -0.02 0.04 -0.04 0.01 0.08 -0.09 0.01 0.03 18 6 0.03 -0.02 0.03 0.02 0.01 -0.02 0.02 0.01 -0.07 19 6 0.04 0.01 0.01 -0.00 0.03 -0.01 -0.03 0.01 -0.03 20 6 0.04 0.04 0.03 -0.05 0.06 0.06 -0.11 -0.00 0.04 21 6 -0.13 -0.01 -0.04 0.03 -0.11 -0.03 0.06 0.03 -0.00 22 6 -0.25 -0.01 -0.07 0.01 -0.08 -0.04 -0.05 0.05 -0.02 23 6 0.28 0.01 0.08 -0.03 0.09 0.09 0.08 -0.03 -0.06 24 6 0.16 0.01 0.04 0.01 0.13 -0.05 0.01 -0.05 0.01 25 6 0.19 0.01 0.05 0.03 0.14 -0.08 0.02 -0.07 0.05 26 6 0.09 0.01 0.03 0.06 0.03 -0.18 -0.01 -0.01 0.11 27 6 -0.12 -0.01 -0.02 0.03 -0.13 -0.14 -0.03 0.06 0.08 28 6 -0.20 -0.01 -0.04 -0.01 -0.15 -0.03 -0.04 0.07 0.04 29 6 -0.11 -0.01 -0.02 -0.02 -0.03 0.06 -0.01 0.01 -0.01 30 6 0.10 0.01 0.03 0.01 0.12 0.01 0.02 -0.06 0.02 31 6 -0.11 -0.00 -0.01 0.00 -0.15 -0.04 -0.03 0.08 0.05 32 1 0.06 -0.02 -0.05 -0.06 0.01 0.03 -0.21 0.07 -0.04 33 1 -0.02 -0.00 -0.05 0.02 -0.01 0.03 0.23 -0.11 -0.11 34 1 0.12 0.01 0.02 -0.22 0.05 0.26 -0.34 0.01 0.23 35 1 -0.01 -0.03 0.07 0.10 0.00 -0.11 0.13 0.02 -0.19 36 1 -0.13 -0.01 -0.02 0.06 -0.11 -0.01 0.12 0.03 -0.03 37 1 0.54 0.01 0.15 -0.07 0.15 0.16 0.16 -0.07 -0.08 38 1 0.13 0.01 0.05 0.10 0.05 -0.29 -0.02 -0.02 0.17 39 1 -0.20 -0.01 -0.04 0.04 -0.21 -0.21 -0.05 0.10 0.11 40 1 -0.17 -0.01 -0.04 -0.05 -0.06 0.20 0.00 0.02 -0.08 41 1 0.16 0.01 0.05 -0.00 0.20 0.08 0.03 -0.09 0.00 42 1 0.01 0.01 -0.05 -0.05 -0.01 0.03 0.15 -0.07 0.01 43 1 0.05 0.01 -0.06 -0.04 -0.00 0.05 -0.01 -0.08 0.08 19 20 21 A A A Frequencies -- 272.7173 282.8413 290.4937 Red. masses -- 10.8967 6.1992 6.7474 Frc consts -- 0.4775 0.2922 0.3355 IR Inten -- 2.3653 2.4873 2.5270 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.03 0.18 -0.13 -0.03 0.03 -0.05 0.03 -0.06 2 9 -0.12 0.19 -0.12 -0.01 0.00 -0.01 0.00 0.04 -0.01 3 9 -0.10 0.12 -0.12 0.00 -0.04 0.01 -0.04 0.13 -0.05 4 8 0.19 0.01 0.42 -0.14 0.04 0.10 0.32 -0.09 -0.07 5 1 0.21 -0.06 0.21 -0.17 0.17 -0.03 0.37 -0.33 -0.22 6 7 0.03 0.01 -0.10 -0.04 -0.02 -0.01 0.07 0.03 0.01 7 7 0.00 -0.06 0.04 0.09 0.03 -0.07 -0.16 -0.06 0.13 8 7 0.03 -0.10 -0.01 0.13 0.07 -0.01 -0.21 -0.13 0.02 9 7 -0.13 -0.00 0.04 0.05 0.00 0.02 0.10 0.02 0.01 10 7 0.10 -0.05 -0.15 -0.12 -0.02 -0.08 -0.09 0.00 -0.00 11 6 -0.00 0.02 -0.01 -0.02 -0.02 -0.07 0.03 0.05 0.11 12 6 0.05 -0.08 -0.09 0.06 0.05 0.02 -0.10 -0.09 -0.04 13 6 0.09 -0.02 0.01 0.03 0.02 -0.02 -0.02 -0.02 0.03 14 6 0.09 0.05 0.13 -0.00 0.02 0.01 0.04 -0.05 0.01 15 6 0.02 -0.02 -0.02 -0.01 -0.00 -0.01 0.02 -0.00 0.01 16 6 -0.00 -0.01 -0.06 -0.00 -0.01 -0.01 -0.02 0.02 0.03 17 6 -0.03 0.02 -0.07 -0.01 -0.01 -0.01 0.00 0.02 0.01 18 6 -0.04 0.02 -0.07 -0.00 -0.01 -0.01 0.01 0.02 -0.01 19 6 -0.06 -0.01 -0.05 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 20 6 -0.04 -0.01 -0.06 -0.01 -0.01 -0.01 -0.00 0.02 0.00 21 6 0.05 0.07 0.12 0.07 0.01 0.04 -0.04 -0.04 -0.04 22 6 -0.06 0.00 0.07 -0.02 -0.01 0.01 0.01 0.01 -0.01 23 6 -0.06 0.00 0.14 0.29 0.01 0.13 0.15 0.01 0.00 24 6 -0.06 0.01 0.05 0.12 0.02 0.05 0.10 0.01 0.01 25 6 0.05 0.00 0.01 -0.10 0.00 -0.03 -0.06 -0.00 -0.02 26 6 0.09 -0.04 -0.04 -0.18 -0.02 -0.07 -0.12 -0.00 -0.03 27 6 0.01 -0.06 -0.07 0.02 -0.02 -0.02 0.00 0.01 0.01 28 6 -0.04 -0.06 -0.15 0.20 -0.01 0.02 0.12 0.02 0.05 29 6 0.02 -0.01 -0.09 0.00 -0.00 -0.01 -0.01 0.00 0.01 30 6 0.09 0.00 -0.05 -0.18 -0.00 -0.06 -0.12 -0.01 -0.02 31 6 -0.03 -0.07 -0.17 0.19 -0.01 0.01 0.11 0.02 0.05 32 1 -0.03 0.09 0.01 -0.07 -0.07 -0.10 0.12 0.14 0.18 33 1 0.09 -0.12 -0.16 0.09 0.07 0.06 -0.14 -0.14 -0.13 34 1 -0.03 -0.01 -0.04 0.01 -0.01 -0.03 -0.04 0.02 0.03 35 1 -0.04 0.01 -0.07 0.00 -0.01 -0.01 0.01 0.01 -0.03 36 1 -0.00 0.07 0.17 0.18 0.01 0.11 -0.05 -0.03 -0.09 37 1 -0.05 0.03 0.18 0.47 0.03 0.19 0.22 0.01 0.01 38 1 0.14 -0.03 -0.06 -0.31 -0.03 -0.11 -0.21 -0.01 -0.04 39 1 -0.01 -0.03 -0.05 0.02 -0.02 -0.02 -0.00 -0.00 0.00 40 1 0.01 -0.02 -0.05 -0.01 -0.01 0.01 -0.02 0.00 0.00 41 1 0.14 -0.03 -0.07 -0.27 -0.01 -0.08 -0.19 -0.00 -0.03 42 1 0.16 -0.03 -0.08 -0.00 0.02 0.04 0.02 -0.02 -0.10 43 1 0.10 -0.01 0.02 0.03 0.01 -0.02 0.01 0.02 0.04 22 23 24 A A A Frequencies -- 312.0449 341.9831 353.4220 Red. masses -- 10.4602 7.5064 4.8975 Frc consts -- 0.6001 0.5172 0.3604 IR Inten -- 2.8789 9.4060 8.5293 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.21 -0.18 0.01 0.07 -0.05 -0.03 -0.00 0.01 2 9 -0.02 0.06 -0.04 -0.06 0.14 -0.06 -0.05 0.01 -0.03 3 9 -0.03 0.02 -0.03 -0.06 0.28 -0.10 0.01 -0.13 0.00 4 8 -0.04 0.04 0.35 -0.10 -0.24 0.01 0.00 0.12 -0.18 5 1 -0.04 0.14 -0.06 -0.12 -0.15 0.06 -0.01 0.19 -0.06 6 7 0.02 0.01 0.02 -0.03 -0.02 0.11 0.03 0.01 0.06 7 7 -0.04 0.00 0.02 0.01 0.09 -0.08 -0.08 -0.00 0.06 8 7 -0.04 -0.00 0.01 -0.02 0.15 -0.02 -0.11 -0.02 0.01 9 7 0.01 -0.13 -0.19 -0.08 0.04 -0.02 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.01 0.02 0.03 -0.00 -0.01 11 6 0.01 0.01 0.03 0.01 -0.04 -0.01 0.01 0.02 0.07 12 6 -0.02 0.00 0.01 -0.04 0.11 0.11 -0.07 -0.01 0.03 13 6 0.02 0.00 0.01 -0.03 -0.09 0.01 0.06 -0.01 0.02 14 6 0.04 0.06 0.04 0.02 -0.24 0.02 0.09 0.07 0.02 15 6 0.00 -0.01 0.00 0.05 -0.08 0.06 -0.01 0.02 -0.00 16 6 -0.02 -0.02 0.02 0.02 -0.05 0.03 0.02 -0.01 -0.04 17 6 -0.01 -0.00 0.01 0.03 -0.04 0.01 -0.01 -0.02 -0.04 18 6 0.00 -0.01 -0.01 0.05 -0.06 0.01 -0.01 -0.02 -0.05 19 6 -0.01 0.01 -0.01 0.02 -0.12 0.04 -0.05 0.00 -0.02 20 6 -0.02 -0.00 -0.02 0.05 -0.05 0.06 -0.06 -0.01 -0.01 21 6 0.11 0.04 0.01 0.20 -0.12 0.00 0.34 0.00 0.11 22 6 0.05 -0.15 -0.16 -0.01 0.03 0.01 -0.00 0.01 0.01 23 6 0.07 -0.07 -0.13 0.05 0.02 -0.03 0.09 0.00 0.04 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.02 -0.06 -0.00 -0.00 25 6 0.02 0.15 -0.10 -0.00 -0.03 0.01 -0.01 0.00 0.00 26 6 0.03 0.16 -0.09 0.02 -0.02 0.03 0.03 0.00 0.01 27 6 0.01 0.04 -0.03 0.01 0.01 0.02 0.02 -0.00 0.00 28 6 -0.06 0.00 0.16 -0.02 0.01 -0.00 -0.03 -0.01 -0.02 29 6 -0.04 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 -0.00 30 6 -0.01 0.15 0.09 0.03 -0.03 0.00 0.03 0.01 0.01 31 6 -0.07 -0.03 0.21 -0.03 0.02 -0.01 -0.04 -0.01 -0.02 32 1 0.03 0.02 0.04 0.05 -0.14 -0.05 0.07 0.03 0.09 33 1 -0.03 -0.00 0.01 -0.08 0.18 0.21 -0.11 -0.01 0.02 34 1 -0.03 -0.02 0.02 0.02 -0.05 0.03 0.05 -0.01 -0.06 35 1 0.02 -0.02 -0.04 0.07 -0.04 0.00 0.02 -0.02 -0.10 36 1 0.14 0.02 0.16 0.47 -0.10 -0.10 0.66 -0.01 0.21 37 1 0.12 -0.05 -0.09 0.12 0.01 -0.03 0.23 0.00 0.07 38 1 0.04 0.17 -0.13 0.02 -0.02 0.05 0.04 0.00 0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.04 0.00 0.01 40 1 -0.05 0.02 0.21 0.02 -0.00 -0.03 0.02 0.00 0.01 41 1 -0.04 0.29 0.19 0.04 -0.04 -0.00 0.06 0.01 0.01 42 1 0.06 -0.00 0.00 -0.17 -0.08 0.20 0.19 -0.05 0.05 43 1 0.03 -0.01 -0.01 0.08 -0.12 -0.10 0.03 -0.11 -0.04 25 26 27 A A A Frequencies -- 368.1143 391.2486 399.1869 Red. masses -- 7.9719 2.9973 3.0494 Frc consts -- 0.6365 0.2703 0.2863 IR Inten -- 1.6313 11.4544 1.7475 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 0.02 -0.00 2 9 0.06 -0.02 -0.20 -0.06 0.09 -0.05 0.05 -0.11 0.06 3 9 -0.07 0.05 0.19 0.03 0.07 -0.00 0.01 -0.02 0.01 4 8 0.00 0.03 -0.00 -0.08 0.06 -0.08 -0.02 -0.12 0.09 5 1 -0.00 0.05 0.07 -0.09 0.10 0.25 -0.01 -0.11 -0.21 6 7 0.01 0.00 0.02 0.00 0.02 -0.05 -0.01 0.02 -0.02 7 7 -0.03 0.01 -0.00 0.00 -0.05 0.07 0.01 -0.03 0.06 8 7 -0.03 0.01 -0.01 0.03 -0.08 0.03 0.03 -0.05 0.03 9 7 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.04 0.02 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 11 6 0.01 -0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.02 12 6 -0.02 0.01 0.01 0.03 -0.07 -0.04 0.03 -0.04 -0.01 13 6 0.03 -0.02 0.01 -0.06 0.16 -0.05 -0.09 0.11 -0.06 14 6 0.03 0.02 0.00 -0.02 0.03 0.00 -0.03 -0.10 -0.01 15 6 0.10 0.03 -0.11 -0.02 -0.01 0.04 -0.01 -0.00 -0.02 16 6 -0.12 0.01 0.07 0.06 -0.09 0.01 -0.00 0.09 -0.07 17 6 -0.24 -0.04 0.12 0.04 -0.10 0.01 -0.04 0.10 -0.03 18 6 -0.26 -0.04 0.23 0.04 -0.11 0.07 -0.06 0.11 -0.02 19 6 0.26 -0.07 -0.23 0.05 -0.08 0.02 0.02 0.04 -0.02 20 6 0.28 0.01 -0.19 0.03 -0.02 0.06 0.02 0.00 -0.04 21 6 0.04 0.01 0.00 0.00 0.01 0.01 0.12 -0.05 0.01 22 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 0.01 23 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.03 0.02 -0.00 24 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 0.01 -0.01 25 6 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 -0.02 0.00 26 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 27 6 0.00 -0.00 0.01 0.00 0.00 -0.01 0.02 0.00 0.01 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 30 6 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.02 -0.01 0.01 31 6 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.03 0.01 -0.01 32 1 0.02 -0.01 0.01 -0.05 0.10 0.05 -0.05 0.06 0.04 33 1 -0.03 0.01 0.01 0.06 -0.11 -0.11 0.04 -0.06 -0.05 34 1 -0.11 0.00 0.13 0.14 -0.09 0.05 -0.05 0.09 -0.14 35 1 -0.41 0.03 0.44 -0.00 -0.13 0.10 -0.05 0.17 0.01 36 1 0.04 0.00 0.01 0.01 0.01 0.03 0.29 -0.05 0.00 37 1 0.02 0.01 0.02 0.01 -0.01 -0.00 0.09 0.02 0.01 38 1 -0.00 -0.01 0.01 -0.00 0.01 -0.02 -0.00 -0.01 0.02 39 1 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.05 0.01 0.03 40 1 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 41 1 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.06 -0.02 0.01 42 1 0.08 -0.03 0.06 -0.32 0.26 -0.40 -0.41 0.23 -0.35 43 1 0.02 -0.08 -0.03 0.09 0.54 0.15 0.10 0.49 0.12 28 29 30 A A A Frequencies -- 408.3466 444.6916 448.7355 Red. masses -- 2.9561 6.3668 7.0192 Frc consts -- 0.2904 0.7418 0.8328 IR Inten -- 0.0068 26.7687 96.3760 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.07 -0.09 0.01 -0.02 0.02 2 9 -0.00 0.01 -0.00 -0.07 -0.07 -0.05 -0.17 -0.19 -0.14 3 9 -0.00 0.00 -0.00 0.08 0.05 0.04 0.22 0.09 0.16 4 8 0.00 0.01 -0.00 0.06 -0.03 -0.05 0.05 0.00 0.06 5 1 0.00 0.00 0.02 0.08 -0.13 -0.33 0.06 -0.10 0.61 6 7 0.00 -0.00 -0.00 -0.01 -0.01 -0.03 -0.00 0.00 0.01 7 7 0.00 0.00 -0.00 0.04 0.00 -0.04 -0.00 0.01 0.01 8 7 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.01 0.00 9 7 0.00 -0.00 0.00 -0.01 -0.12 0.19 -0.02 0.04 -0.08 10 7 0.00 0.00 -0.00 0.06 0.03 -0.06 -0.05 -0.00 0.02 11 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.00 -0.00 0.01 12 6 -0.00 0.00 -0.00 0.04 0.01 -0.02 -0.00 0.01 0.01 13 6 0.00 -0.01 0.00 -0.03 -0.04 0.02 -0.01 -0.02 -0.01 14 6 -0.00 0.01 -0.00 -0.06 -0.01 0.07 -0.00 0.01 -0.00 15 6 0.00 0.00 0.00 -0.07 0.02 0.07 -0.05 0.10 -0.01 16 6 0.00 -0.00 0.00 0.03 0.06 -0.08 -0.06 0.13 -0.09 17 6 0.00 -0.01 0.00 -0.05 -0.00 -0.09 -0.11 -0.04 -0.22 18 6 0.00 -0.01 0.00 -0.04 0.01 -0.01 0.01 -0.01 -0.08 19 6 -0.00 -0.00 0.00 0.05 -0.08 -0.01 -0.04 -0.13 0.12 20 6 -0.00 0.00 0.00 0.01 0.03 0.09 0.06 0.11 0.20 21 6 -0.01 0.00 -0.00 -0.06 -0.02 0.12 0.04 0.01 -0.03 22 6 0.01 -0.00 0.00 0.00 0.00 0.15 -0.02 0.00 -0.06 23 6 -0.01 -0.00 -0.00 0.07 -0.17 0.01 -0.05 0.05 -0.01 24 6 -0.01 -0.00 -0.00 -0.06 -0.16 0.11 0.04 0.04 -0.04 25 6 0.01 0.00 0.00 -0.11 0.14 -0.02 0.10 -0.04 0.01 26 6 -0.20 -0.01 -0.05 0.02 0.12 -0.07 -0.00 -0.03 0.01 27 6 0.20 0.02 0.05 0.08 0.01 -0.05 -0.06 -0.00 -0.00 28 6 -0.00 -0.00 -0.00 -0.03 -0.03 -0.03 0.03 0.01 0.02 29 6 -0.20 -0.02 -0.05 0.04 0.10 0.07 -0.05 -0.04 -0.03 30 6 0.21 0.02 0.05 -0.02 0.19 0.01 0.01 -0.06 -0.01 31 6 -0.00 -0.00 -0.00 -0.10 -0.16 -0.03 0.09 0.05 0.04 32 1 0.00 -0.00 -0.00 -0.02 -0.03 -0.05 0.00 -0.01 0.01 33 1 -0.00 0.00 0.00 0.06 0.01 -0.01 -0.01 0.01 0.02 34 1 0.00 -0.00 0.01 0.09 0.06 -0.12 0.00 0.12 0.08 35 1 0.00 -0.01 0.00 -0.03 0.10 0.06 0.12 0.20 -0.04 36 1 -0.03 0.00 -0.00 -0.06 -0.01 0.09 0.08 0.01 -0.00 37 1 0.03 -0.00 0.00 0.15 -0.28 -0.12 -0.09 0.08 0.03 38 1 -0.46 -0.04 -0.11 0.10 0.14 -0.18 -0.06 -0.04 0.04 39 1 0.42 0.03 0.10 0.17 -0.03 -0.06 -0.14 -0.00 -0.02 40 1 -0.45 -0.04 -0.11 0.11 0.08 0.21 -0.12 -0.04 -0.09 41 1 0.43 0.04 0.10 0.03 0.23 0.05 -0.04 -0.07 -0.02 42 1 0.02 -0.01 0.02 0.04 -0.06 0.11 0.05 -0.05 0.05 43 1 -0.01 -0.03 -0.01 -0.08 -0.13 -0.02 -0.06 -0.09 -0.02 31 32 33 A A A Frequencies -- 458.4437 477.5419 481.3488 Red. masses -- 5.7469 1.4081 3.3005 Frc consts -- 0.7116 0.1892 0.4506 IR Inten -- 1.0015 22.5745 8.7397 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.03 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 2 9 0.03 0.02 0.03 0.02 0.00 0.02 0.00 0.02 0.03 3 9 -0.04 -0.04 -0.04 -0.02 -0.02 0.00 0.00 -0.04 -0.03 4 8 -0.01 -0.03 -0.03 0.01 -0.01 -0.02 0.06 -0.03 0.01 5 1 -0.01 -0.03 0.11 -0.02 -0.07 0.95 0.06 -0.17 0.69 6 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 7 7 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.01 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 9 7 -0.10 -0.05 0.05 -0.00 -0.02 0.02 0.02 0.03 -0.04 10 7 -0.11 0.00 -0.06 0.01 0.01 0.00 0.01 0.00 0.03 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 12 6 0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 0.01 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.05 -0.00 14 6 0.01 -0.04 0.05 0.01 -0.02 0.01 -0.03 -0.01 0.01 15 6 -0.03 -0.01 0.04 0.05 -0.01 -0.06 -0.17 0.04 0.13 16 6 0.04 0.01 -0.03 -0.03 0.01 0.02 0.12 -0.00 -0.08 17 6 0.02 0.04 0.01 0.02 0.03 -0.01 0.06 -0.00 -0.02 18 6 -0.05 0.04 0.01 -0.00 0.03 -0.03 -0.09 0.00 0.08 19 6 0.04 0.02 -0.07 -0.06 -0.00 0.04 0.15 0.04 -0.18 20 6 -0.03 -0.02 -0.03 0.04 -0.01 -0.06 -0.14 0.05 0.07 21 6 0.06 -0.03 0.08 0.00 0.01 -0.01 0.02 -0.00 -0.01 22 6 -0.12 -0.00 0.03 0.01 0.02 0.01 0.01 0.00 -0.02 23 6 -0.14 -0.07 -0.04 0.02 -0.04 0.01 0.02 0.03 -0.00 24 6 0.06 -0.06 0.07 0.00 -0.04 0.01 0.01 0.02 -0.03 25 6 0.28 0.08 0.07 -0.02 0.01 -0.01 -0.02 -0.03 -0.03 26 6 0.02 0.05 -0.02 -0.00 0.02 -0.02 -0.01 -0.01 -0.01 27 6 -0.17 -0.01 -0.07 0.01 0.01 -0.01 0.02 0.00 0.00 28 6 0.09 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.01 29 6 -0.19 0.03 -0.02 0.01 0.01 0.01 0.03 -0.02 -0.01 30 6 0.02 0.08 0.01 -0.01 0.02 -0.00 -0.00 -0.03 -0.01 31 6 0.30 -0.04 0.07 -0.02 -0.02 0.01 -0.04 0.03 0.01 32 1 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.02 -0.01 33 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.02 0.03 34 1 0.04 0.01 -0.08 -0.13 0.01 0.15 0.27 -0.00 -0.09 35 1 -0.12 0.02 0.07 -0.01 0.03 -0.03 -0.27 -0.04 0.24 36 1 0.18 -0.03 0.07 -0.03 0.01 -0.04 0.03 -0.01 -0.01 37 1 -0.20 -0.12 -0.13 0.05 -0.06 -0.02 0.03 0.05 0.02 38 1 -0.12 0.04 -0.11 0.01 0.02 -0.03 0.00 -0.02 0.02 39 1 -0.40 -0.04 -0.13 0.03 -0.00 -0.01 0.05 -0.00 0.00 40 1 -0.44 -0.00 -0.03 0.02 0.01 0.02 0.06 -0.01 -0.03 41 1 -0.15 0.08 -0.02 0.00 0.03 0.00 0.01 -0.03 -0.00 42 1 -0.05 0.01 -0.02 -0.05 0.02 -0.03 0.03 -0.08 0.10 43 1 0.05 0.04 0.00 0.04 0.05 0.01 -0.12 -0.15 -0.03 34 35 36 A A A Frequencies -- 537.0637 539.6043 553.0376 Red. masses -- 6.8619 7.2760 6.2309 Frc consts -- 1.1661 1.2482 1.1228 IR Inten -- 231.9082 92.3748 8.7944 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.05 -0.08 -0.02 0.14 0.11 -0.07 -0.03 -0.01 2 9 -0.04 0.04 -0.04 -0.04 0.04 -0.04 0.02 0.00 0.03 3 9 0.07 -0.05 0.08 0.06 -0.05 0.07 -0.00 0.04 0.00 4 8 0.04 -0.09 0.06 0.02 -0.08 0.05 0.07 0.02 -0.01 5 1 0.07 -0.22 0.08 0.05 -0.15 -0.28 0.11 -0.18 -0.03 6 7 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 -0.01 7 7 0.02 0.01 0.00 0.02 0.00 0.00 0.04 0.00 0.00 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.01 0.00 -0.00 0.01 -0.06 0.03 -0.14 0.00 -0.03 10 7 0.05 -0.08 -0.18 -0.05 0.10 0.18 -0.09 -0.01 -0.01 11 6 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.02 0.01 0.01 0.01 0.00 0.01 0.04 0.00 0.00 13 6 -0.09 -0.03 -0.03 -0.07 -0.02 -0.02 -0.16 -0.04 -0.02 14 6 -0.06 -0.03 -0.05 -0.05 -0.03 -0.03 -0.14 0.05 -0.06 15 6 0.00 0.15 -0.08 0.01 0.14 -0.07 -0.04 -0.02 -0.03 16 6 0.04 -0.05 0.08 0.03 -0.04 0.08 -0.00 -0.05 -0.02 17 6 0.06 -0.13 0.02 0.05 -0.11 0.02 0.02 -0.01 0.02 18 6 0.03 -0.14 0.02 0.03 -0.12 0.00 0.04 -0.01 0.04 19 6 -0.13 0.25 -0.04 -0.12 0.21 -0.04 -0.00 0.01 0.06 20 6 -0.01 0.20 -0.11 0.00 0.17 -0.10 0.06 -0.02 -0.04 21 6 0.04 -0.07 -0.03 0.03 -0.07 -0.01 0.01 0.07 0.01 22 6 -0.03 -0.03 -0.02 -0.05 -0.02 0.01 0.38 0.04 0.10 23 6 0.00 0.05 -0.04 -0.02 -0.11 0.04 0.10 -0.00 0.03 24 6 -0.02 0.05 0.06 0.01 -0.10 -0.04 -0.17 -0.00 -0.05 25 6 -0.04 0.06 0.15 0.04 -0.05 -0.15 -0.04 -0.01 -0.02 26 6 -0.04 -0.01 0.15 0.04 0.02 -0.16 0.11 0.01 0.02 27 6 -0.03 -0.03 0.14 0.03 0.05 -0.16 -0.08 -0.01 -0.03 28 6 0.02 -0.03 -0.05 -0.02 0.03 0.05 -0.14 -0.01 -0.03 29 6 -0.03 0.09 0.09 0.02 -0.07 -0.09 -0.08 -0.02 -0.02 30 6 -0.04 0.09 0.11 0.04 -0.08 -0.12 0.10 0.00 0.02 31 6 0.04 -0.02 -0.18 -0.04 -0.02 0.20 0.26 0.04 0.07 32 1 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.03 -0.01 -0.02 33 1 0.04 0.01 0.02 0.03 0.01 0.01 0.08 0.01 0.02 34 1 0.12 -0.06 0.28 0.11 -0.05 0.22 -0.04 -0.04 0.02 35 1 -0.03 -0.36 -0.10 -0.02 -0.32 -0.10 0.06 -0.02 0.01 36 1 0.21 -0.07 -0.01 0.20 -0.07 0.02 -0.24 0.08 -0.05 37 1 0.05 0.04 -0.04 0.01 -0.15 -0.02 0.28 0.01 0.09 38 1 -0.03 -0.00 0.09 0.03 0.01 -0.10 0.29 0.02 0.06 39 1 -0.06 0.06 0.22 0.06 -0.05 -0.24 0.03 -0.01 -0.01 40 1 -0.06 0.07 0.21 0.05 -0.05 -0.22 0.04 -0.01 0.00 41 1 -0.03 0.05 0.08 0.03 -0.05 -0.09 0.28 0.02 0.07 42 1 -0.12 -0.02 0.00 -0.10 -0.01 -0.01 -0.02 -0.09 0.11 43 1 -0.11 -0.02 -0.01 -0.06 0.00 -0.01 -0.32 -0.18 -0.02 37 38 39 A A A Frequencies -- 564.2412 565.7167 576.8563 Red. masses -- 3.7697 7.1603 3.5246 Frc consts -- 0.7071 1.3501 0.6910 IR Inten -- 18.5813 1.2964 32.2862 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.05 0.01 0.00 0.05 -0.00 0.01 0.02 -0.00 2 9 -0.01 -0.01 0.05 -0.01 0.01 -0.00 -0.04 -0.00 0.00 3 9 -0.04 0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.01 4 8 0.06 0.04 -0.02 -0.00 -0.00 -0.01 -0.04 -0.01 0.01 5 1 0.11 -0.15 -0.20 -0.01 0.00 -0.02 -0.06 0.12 -0.08 6 7 -0.02 -0.01 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.01 7 7 0.05 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.01 0.03 0.01 0.01 -0.04 0.02 0.09 -0.00 0.00 10 7 0.03 0.01 0.02 -0.01 -0.13 0.08 -0.07 -0.00 -0.03 11 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.01 12 6 0.04 0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.00 -0.00 13 6 -0.14 -0.03 -0.01 0.01 0.01 0.01 0.10 0.02 0.01 14 6 -0.11 0.05 -0.01 0.00 -0.01 0.03 0.08 -0.02 0.03 15 6 -0.08 -0.04 0.02 0.01 0.01 0.01 -0.01 0.01 0.06 16 6 -0.08 -0.02 0.01 -0.00 0.01 0.02 -0.05 0.04 0.05 17 6 0.21 0.00 -0.17 0.02 -0.00 -0.02 0.15 -0.00 -0.15 18 6 0.01 0.01 0.07 -0.02 -0.00 -0.01 -0.05 0.01 0.01 19 6 -0.02 -0.02 0.08 -0.02 -0.01 -0.00 -0.00 -0.01 -0.03 20 6 0.15 -0.05 -0.11 0.02 0.01 -0.02 0.00 0.01 -0.02 21 6 0.07 0.07 0.06 -0.01 -0.03 0.03 -0.03 -0.04 -0.02 22 6 -0.10 0.04 -0.02 -0.03 -0.04 0.02 -0.11 -0.03 -0.04 23 6 -0.03 0.01 -0.01 -0.00 -0.04 0.01 0.01 0.01 0.01 24 6 0.03 0.01 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 25 6 0.04 -0.00 -0.00 -0.00 0.12 -0.07 -0.15 -0.02 -0.03 26 6 -0.02 -0.01 -0.02 0.01 0.11 -0.06 0.03 -0.01 0.02 27 6 0.02 0.00 -0.01 -0.00 -0.21 0.08 -0.01 0.01 0.00 28 6 0.06 0.01 0.02 -0.02 -0.17 0.07 -0.19 -0.01 -0.05 29 6 0.02 -0.01 -0.00 0.00 -0.24 0.05 -0.02 0.02 -0.00 30 6 -0.03 -0.01 -0.01 0.01 0.09 -0.05 0.05 -0.00 0.02 31 6 -0.09 0.00 -0.01 0.02 0.54 -0.17 0.20 -0.02 0.05 32 1 -0.03 -0.01 -0.02 -0.00 -0.00 -0.01 0.02 0.00 0.01 33 1 0.09 0.00 0.01 0.01 -0.00 -0.01 -0.06 -0.00 -0.01 34 1 -0.37 -0.02 0.18 -0.03 0.01 0.04 -0.21 0.03 0.16 35 1 -0.28 0.01 0.38 -0.05 -0.02 0.01 -0.30 -0.02 0.27 36 1 0.31 0.07 0.12 -0.01 -0.03 0.05 0.04 -0.04 0.00 37 1 -0.04 0.04 0.02 0.00 -0.08 -0.04 -0.06 0.01 -0.01 38 1 -0.12 -0.01 -0.03 0.08 0.14 -0.25 0.36 0.02 0.11 39 1 -0.05 -0.01 -0.03 0.06 -0.37 -0.05 0.30 0.05 0.09 40 1 -0.05 -0.01 -0.03 -0.02 -0.27 0.23 0.28 0.04 0.06 41 1 -0.12 -0.02 -0.03 -0.01 0.26 0.08 0.36 0.01 0.09 42 1 0.00 -0.08 0.11 -0.01 0.01 -0.00 0.04 0.04 -0.05 43 1 -0.29 -0.17 -0.02 0.03 0.02 0.01 0.18 0.09 0.01 40 41 42 A A A Frequencies -- 586.1778 596.5447 631.4271 Red. masses -- 3.8998 7.7940 8.8227 Frc consts -- 0.7895 1.6342 2.0725 IR Inten -- 19.2461 42.8303 292.5756 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.06 0.00 0.01 -0.12 -0.09 0.00 -0.20 -0.02 2 9 -0.04 -0.01 -0.00 -0.01 0.10 -0.00 -0.08 -0.13 -0.08 3 9 -0.00 -0.01 0.01 0.04 -0.09 0.06 -0.02 0.03 -0.04 4 8 -0.06 -0.02 0.02 -0.01 -0.06 -0.06 -0.04 -0.10 -0.06 5 1 -0.08 0.16 -0.16 -0.01 -0.05 -0.14 -0.07 0.03 0.02 6 7 0.02 0.01 0.02 -0.00 -0.01 -0.05 0.05 -0.00 0.01 7 7 -0.05 0.00 0.01 0.04 -0.01 -0.04 -0.08 -0.00 -0.03 8 7 0.01 -0.00 0.00 -0.02 0.00 0.01 0.07 0.01 0.02 9 7 -0.09 -0.05 -0.06 -0.05 0.19 0.06 -0.07 0.16 0.20 10 7 0.04 -0.00 -0.01 -0.01 0.02 0.06 -0.02 0.01 0.06 11 6 0.01 0.01 0.02 0.00 -0.01 -0.05 0.02 -0.00 -0.01 12 6 -0.04 -0.00 0.00 0.04 0.01 -0.03 -0.08 0.00 -0.03 13 6 0.12 0.02 -0.01 0.01 0.02 0.10 0.14 0.01 0.06 14 6 0.10 -0.02 -0.02 -0.01 -0.06 0.22 0.08 -0.08 0.03 15 6 -0.01 0.01 0.06 0.06 0.08 0.15 0.02 -0.04 -0.08 16 6 -0.06 0.03 0.06 0.10 0.14 0.10 -0.07 -0.09 -0.03 17 6 0.16 -0.01 -0.16 0.04 0.01 -0.00 0.00 -0.05 -0.07 18 6 -0.04 -0.00 0.03 -0.15 -0.05 -0.18 0.12 0.03 0.17 19 6 0.01 0.02 -0.03 -0.18 -0.16 -0.09 0.11 0.34 0.03 20 6 -0.02 0.03 -0.00 0.08 0.04 -0.11 -0.10 0.05 0.03 21 6 -0.04 -0.05 -0.07 -0.10 -0.07 0.19 -0.03 0.13 0.03 22 6 0.25 -0.06 0.03 0.06 0.01 0.18 -0.01 0.29 0.16 23 6 0.01 -0.02 0.02 0.03 0.14 -0.07 0.02 -0.01 -0.06 24 6 -0.05 -0.02 -0.01 -0.01 0.12 -0.03 -0.01 -0.00 0.04 25 6 0.10 0.01 0.04 0.03 -0.04 -0.03 0.01 0.01 -0.03 26 6 -0.01 0.00 0.02 0.02 -0.05 -0.07 0.02 -0.00 -0.08 27 6 -0.02 0.00 0.02 0.02 0.01 -0.09 0.02 -0.01 -0.08 28 6 0.12 0.01 0.03 0.02 0.02 0.01 0.01 -0.01 0.01 29 6 -0.01 0.01 0.01 0.01 -0.01 -0.03 0.01 -0.03 -0.03 30 6 -0.02 0.01 0.01 0.01 -0.06 -0.01 0.01 0.01 -0.04 31 6 -0.10 -0.03 -0.04 -0.03 0.03 0.05 -0.02 0.06 0.03 32 1 0.02 0.01 0.02 -0.01 -0.01 -0.05 0.03 -0.00 -0.00 33 1 -0.10 -0.00 -0.01 0.08 -0.01 -0.05 -0.24 -0.00 -0.07 34 1 -0.22 0.03 0.17 0.10 0.14 0.14 -0.14 -0.10 0.03 35 1 -0.31 -0.04 0.29 -0.18 -0.13 -0.22 0.08 0.02 0.20 36 1 -0.37 -0.05 -0.12 -0.31 -0.06 0.09 0.02 0.17 -0.24 37 1 0.09 -0.05 0.00 -0.01 0.24 0.06 -0.02 0.05 0.02 38 1 -0.23 -0.01 -0.03 -0.02 -0.06 -0.04 0.02 0.00 -0.11 39 1 -0.24 -0.00 -0.02 -0.02 -0.00 -0.11 0.02 -0.06 -0.12 40 1 -0.21 -0.01 -0.03 -0.02 -0.00 -0.11 -0.00 -0.03 -0.04 41 1 -0.21 -0.01 -0.05 -0.03 -0.07 -0.03 -0.00 0.03 -0.02 42 1 0.05 0.05 -0.07 -0.11 0.06 0.01 -0.03 0.07 -0.06 43 1 0.19 0.10 0.01 0.16 0.13 0.08 0.30 0.18 0.07 43 44 45 A A A Frequencies -- 649.2041 658.4671 660.9441 Red. masses -- 6.6622 4.2899 7.2766 Frc consts -- 1.6544 1.0959 1.8729 IR Inten -- 334.7082 27.7691 64.2315 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.09 0.05 0.00 0.01 0.00 -0.01 -0.02 0.03 2 9 0.05 0.10 0.06 0.02 0.03 0.03 0.03 0.04 0.03 3 9 0.06 -0.02 0.06 0.01 0.01 0.02 0.03 -0.00 0.02 4 8 -0.00 -0.08 0.00 0.02 0.00 0.01 0.00 -0.03 0.01 5 1 0.00 -0.07 -0.30 0.04 -0.10 0.02 0.01 -0.03 -0.11 6 7 -0.01 0.01 0.04 0.15 -0.01 -0.00 -0.01 0.01 0.02 7 7 -0.01 0.02 0.02 -0.20 -0.02 -0.09 -0.01 0.01 0.01 8 7 0.02 -0.00 -0.01 0.31 0.01 0.10 0.01 -0.00 -0.01 9 7 -0.03 -0.01 0.04 0.03 -0.01 -0.01 0.00 -0.05 0.03 10 7 0.00 0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.05 0.00 11 6 -0.00 0.01 0.03 0.04 -0.01 -0.03 -0.00 0.01 0.02 12 6 -0.01 0.00 0.03 -0.22 -0.00 -0.09 -0.01 -0.00 0.02 13 6 -0.03 -0.03 -0.09 -0.04 0.02 0.08 -0.02 -0.02 -0.05 14 6 0.03 -0.04 -0.10 -0.07 0.02 -0.03 0.01 -0.01 -0.07 15 6 0.07 0.03 -0.01 -0.05 0.01 0.02 0.05 0.01 -0.04 16 6 0.00 0.07 0.08 0.02 0.00 -0.01 -0.01 0.03 0.03 17 6 0.06 0.01 0.00 -0.01 0.01 0.03 0.03 0.01 -0.01 18 6 -0.13 -0.05 -0.11 -0.01 -0.01 -0.03 -0.06 -0.02 -0.04 19 6 -0.04 -0.20 -0.12 -0.03 -0.06 0.00 -0.00 -0.09 -0.06 20 6 -0.08 0.03 0.08 0.04 -0.00 -0.03 -0.06 0.01 0.06 21 6 0.04 0.25 -0.16 0.02 -0.00 0.01 0.02 0.10 -0.08 22 6 0.01 0.28 -0.07 -0.02 -0.02 -0.02 -0.01 0.10 -0.04 23 6 -0.01 -0.10 0.03 0.00 0.00 0.01 0.00 -0.10 0.02 24 6 0.03 -0.09 0.02 -0.04 -0.00 -0.01 -0.01 -0.06 0.01 25 6 -0.00 0.05 -0.02 0.00 -0.00 0.00 0.00 -0.07 0.02 26 6 -0.04 0.14 0.07 0.01 0.00 0.01 0.06 -0.24 -0.18 27 6 -0.02 -0.02 0.13 -0.01 0.00 0.00 0.06 0.04 -0.28 28 6 -0.01 -0.04 0.02 0.01 0.00 0.00 0.01 0.07 -0.02 29 6 0.03 -0.09 -0.06 -0.01 0.00 0.00 -0.07 0.22 0.21 30 6 0.02 0.06 -0.13 0.01 -0.00 0.01 -0.07 -0.06 0.32 31 6 0.00 -0.09 0.02 -0.00 -0.00 -0.00 0.00 0.22 -0.10 32 1 0.01 -0.00 0.03 0.03 -0.00 -0.03 0.00 0.00 0.02 33 1 -0.03 0.02 0.06 -0.74 -0.03 -0.24 -0.02 0.01 0.03 34 1 -0.01 0.08 0.08 0.05 0.00 -0.03 -0.05 0.03 0.05 35 1 -0.21 -0.11 -0.06 0.00 -0.02 -0.05 -0.09 -0.04 -0.02 36 1 0.13 0.27 -0.38 0.12 -0.01 0.06 0.09 0.11 -0.15 37 1 -0.12 -0.10 0.01 0.10 -0.00 0.03 -0.00 -0.14 -0.04 38 1 -0.00 0.15 0.03 -0.02 -0.00 0.01 0.04 -0.26 -0.11 39 1 0.01 -0.05 0.11 -0.04 0.00 -0.00 0.04 0.08 -0.25 40 1 0.03 -0.10 0.00 -0.03 -0.00 -0.01 -0.07 0.23 0.16 41 1 0.03 0.10 -0.09 -0.01 -0.00 -0.00 -0.07 -0.10 0.29 42 1 -0.10 -0.02 -0.11 -0.03 0.01 0.15 -0.04 -0.01 -0.05 43 1 -0.01 0.03 -0.05 -0.17 -0.00 0.17 -0.03 0.00 -0.03 46 47 48 A A A Frequencies -- 671.4997 691.6936 692.2047 Red. masses -- 3.2114 4.3097 4.4114 Frc consts -- 0.8532 1.2148 1.2454 IR Inten -- 6.6141 57.4650 0.9616 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 0.01 0.01 -0.02 0.01 0.01 -0.02 2 9 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 0.02 0.02 3 9 -0.00 0.00 0.00 0.02 0.00 -0.02 0.02 0.00 -0.02 4 8 -0.00 -0.01 -0.00 0.01 0.03 0.01 0.01 0.03 0.01 5 1 -0.00 0.00 -0.04 0.03 -0.04 -0.03 0.03 -0.04 -0.03 6 7 0.01 0.00 0.01 0.21 -0.00 0.03 -0.19 -0.02 -0.08 7 7 -0.02 0.00 0.00 0.17 -0.00 0.02 -0.16 -0.02 -0.06 8 7 0.03 0.00 0.00 -0.04 0.00 0.00 0.06 0.01 0.04 9 7 -0.19 -0.02 -0.05 -0.04 0.02 -0.00 -0.04 0.02 -0.00 10 7 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 11 6 -0.00 0.00 0.01 -0.20 -0.01 -0.07 0.21 -0.00 0.02 12 6 -0.02 -0.00 0.00 -0.09 0.00 -0.04 0.09 0.01 -0.00 13 6 -0.01 -0.01 -0.02 -0.07 0.00 0.05 -0.07 0.02 0.06 14 6 0.00 -0.00 -0.01 -0.04 0.02 0.01 -0.05 0.02 0.00 15 6 -0.05 0.00 0.04 0.16 -0.01 -0.18 0.16 -0.00 -0.19 16 6 0.02 -0.01 -0.01 -0.05 -0.01 0.03 -0.06 -0.01 0.03 17 6 -0.02 -0.00 0.01 0.05 0.00 -0.04 0.05 0.00 -0.04 18 6 0.02 0.00 -0.00 -0.04 -0.01 0.04 -0.05 -0.01 0.04 19 6 -0.02 0.02 0.02 0.06 -0.04 -0.05 0.06 -0.04 -0.05 20 6 0.05 -0.00 -0.05 -0.15 0.02 0.15 -0.14 0.02 0.14 21 6 0.04 0.01 0.01 0.01 -0.06 0.06 0.01 -0.06 0.06 22 6 0.09 -0.00 0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 23 6 -0.03 -0.01 -0.01 -0.01 0.03 -0.00 -0.01 0.03 -0.00 24 6 0.30 0.00 0.08 0.05 0.03 0.02 0.05 0.03 0.02 25 6 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 26 6 -0.09 -0.02 -0.03 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 27 6 0.06 0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 28 6 -0.09 -0.00 -0.02 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 29 6 0.05 0.02 0.02 0.02 -0.01 -0.01 0.02 -0.01 -0.01 30 6 -0.08 -0.00 -0.00 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 31 6 0.01 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 32 1 -0.01 -0.00 0.00 -0.62 -0.02 -0.17 0.62 0.02 0.13 33 1 -0.08 0.00 -0.01 -0.29 -0.01 -0.10 0.28 -0.01 0.01 34 1 0.07 -0.00 -0.05 -0.31 -0.01 0.20 -0.31 -0.01 0.19 35 1 0.02 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 36 1 -0.19 0.01 -0.05 0.06 -0.07 0.15 0.08 -0.07 0.16 37 1 -0.71 -0.02 -0.19 -0.09 0.04 -0.02 -0.10 0.04 -0.02 38 1 0.11 0.00 0.02 0.01 -0.00 -0.00 0.02 -0.00 -0.01 39 1 0.31 0.03 0.07 0.05 -0.00 0.01 0.06 -0.00 0.01 40 1 0.28 0.03 0.08 0.06 -0.00 -0.01 0.06 -0.00 -0.01 41 1 0.07 0.01 0.03 0.01 -0.01 -0.02 0.01 -0.01 -0.02 42 1 -0.01 -0.01 -0.00 -0.06 -0.00 0.05 -0.06 0.01 0.11 43 1 -0.03 -0.01 -0.01 -0.09 -0.01 0.05 -0.11 -0.01 0.07 49 50 51 A A A Frequencies -- 737.9627 742.2898 767.7942 Red. masses -- 2.4760 6.2863 6.5618 Frc consts -- 0.7945 2.0408 2.2791 IR Inten -- 12.9441 84.6590 20.8771 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.02 0.03 0.07 0.00 -0.00 -0.01 2 9 -0.00 -0.00 -0.00 -0.06 -0.04 -0.07 -0.10 -0.06 -0.12 3 9 -0.00 -0.00 -0.00 -0.05 -0.05 -0.05 -0.17 -0.15 -0.16 4 8 -0.00 -0.01 -0.00 -0.00 -0.08 -0.08 0.02 0.02 0.02 5 1 -0.00 -0.01 -0.01 0.01 -0.14 -0.07 0.04 -0.05 -0.03 6 7 0.00 -0.00 -0.01 0.02 -0.04 -0.11 -0.01 0.02 0.06 7 7 0.00 -0.00 -0.00 0.04 -0.04 -0.08 -0.03 0.03 0.02 8 7 -0.01 0.00 0.00 -0.08 0.02 0.08 0.10 -0.01 -0.03 9 7 0.01 -0.00 -0.00 0.03 -0.11 -0.15 0.01 0.01 0.02 10 7 -0.02 -0.00 -0.01 0.02 -0.02 -0.06 -0.01 0.01 0.02 11 6 0.00 -0.00 -0.01 0.02 -0.04 -0.10 -0.01 0.02 0.05 12 6 0.00 0.00 -0.00 0.03 0.04 -0.08 -0.02 -0.02 0.04 13 6 0.01 0.00 0.02 -0.08 0.04 0.33 -0.14 -0.08 -0.21 14 6 -0.00 -0.00 0.01 -0.02 -0.06 0.17 -0.00 0.02 -0.05 15 6 -0.00 -0.00 0.01 0.11 0.01 0.07 0.21 0.12 0.09 16 6 0.00 0.00 0.00 0.05 0.08 0.06 0.13 0.29 0.15 17 6 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 -0.02 -0.03 -0.01 18 6 0.00 0.00 -0.00 0.04 0.02 0.03 0.10 -0.02 0.11 19 6 -0.00 0.00 0.00 0.02 0.07 0.02 0.08 -0.04 0.08 20 6 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.02 -0.02 0.05 21 6 -0.01 0.02 -0.01 0.01 0.23 0.01 0.01 -0.01 0.01 22 6 0.02 0.01 -0.00 0.05 0.02 -0.13 -0.03 -0.01 0.00 23 6 -0.11 -0.01 -0.03 0.02 -0.05 0.00 0.00 0.01 0.00 24 6 -0.03 -0.00 -0.01 0.03 -0.03 -0.09 -0.02 0.01 0.01 25 6 0.18 0.01 0.04 -0.01 -0.02 -0.05 0.00 0.01 0.02 26 6 -0.08 -0.00 -0.02 -0.00 0.06 0.04 0.00 -0.02 -0.00 27 6 0.10 0.01 0.02 -0.03 0.05 0.04 0.01 -0.02 -0.00 28 6 -0.19 -0.02 -0.05 0.02 0.02 0.03 -0.01 -0.00 -0.01 29 6 0.10 0.01 0.03 -0.03 -0.01 0.06 0.01 0.01 -0.01 30 6 -0.10 -0.01 -0.02 -0.00 -0.04 0.07 0.00 0.02 -0.02 31 6 0.06 0.00 0.01 0.01 -0.02 -0.05 -0.00 0.01 0.01 32 1 -0.00 -0.00 -0.01 0.00 -0.01 -0.09 0.01 -0.01 0.04 33 1 0.01 -0.00 -0.01 0.14 -0.02 -0.15 -0.17 0.02 0.07 34 1 0.02 0.00 -0.01 0.09 0.08 0.11 0.24 0.28 0.39 35 1 -0.00 0.00 0.01 0.03 0.05 0.06 0.16 0.14 0.16 36 1 0.06 0.01 -0.00 0.19 0.24 -0.00 -0.21 -0.01 0.02 37 1 0.73 -0.01 0.19 -0.13 -0.06 -0.06 0.03 0.01 0.01 38 1 -0.32 -0.02 -0.06 0.01 0.05 0.13 -0.02 -0.02 -0.03 39 1 0.21 0.02 0.05 -0.04 0.05 0.04 -0.00 -0.01 0.00 40 1 0.25 0.02 0.07 -0.04 -0.01 0.04 0.00 0.01 -0.00 41 1 -0.27 -0.02 -0.05 0.01 0.02 0.12 -0.01 -0.01 -0.04 42 1 -0.00 0.01 0.01 -0.26 0.10 0.26 -0.13 -0.09 -0.18 43 1 0.02 0.01 0.02 0.07 0.18 0.34 -0.16 -0.05 -0.17 52 53 54 A A A Frequencies -- 784.9133 786.0822 811.1242 Red. masses -- 2.1770 5.3728 3.5573 Frc consts -- 0.7902 1.9561 1.3790 IR Inten -- 39.5934 18.1802 74.0140 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.01 -0.00 0.03 -0.00 0.02 0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 3 9 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.05 0.04 0.03 4 8 0.00 0.01 0.01 0.00 0.04 0.02 -0.00 -0.07 -0.07 5 1 0.00 0.01 -0.02 0.01 0.03 0.01 0.00 -0.11 -0.07 6 7 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.02 0.02 0.06 7 7 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.04 0.01 8 7 0.00 -0.00 -0.00 0.02 -0.00 -0.02 0.08 -0.01 -0.04 9 7 -0.05 0.03 -0.00 0.01 0.13 0.04 0.04 -0.08 -0.06 10 7 0.02 -0.01 -0.03 0.04 -0.06 -0.15 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 0.02 0.04 12 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.04 13 6 0.00 0.00 -0.01 0.00 -0.01 -0.07 -0.01 -0.10 -0.17 14 6 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.14 15 6 0.00 0.01 -0.00 -0.00 0.01 -0.02 0.04 -0.07 0.00 16 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.03 -0.07 -0.04 17 6 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 0.00 18 6 0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.07 0.02 -0.00 19 6 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.07 -0.03 20 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.04 -0.01 -0.01 21 6 -0.01 -0.03 -0.01 -0.00 -0.11 0.03 0.01 0.20 0.17 22 6 0.03 0.01 0.03 -0.04 0.02 0.07 -0.03 -0.09 -0.04 23 6 -0.16 -0.02 -0.05 0.11 -0.08 -0.03 -0.02 0.06 0.01 24 6 0.16 -0.01 0.02 -0.05 -0.04 -0.13 0.00 0.04 -0.01 25 6 -0.10 -0.02 -0.06 0.10 -0.05 -0.14 -0.01 -0.00 -0.01 26 6 0.02 0.06 0.00 -0.03 0.26 -0.00 0.00 0.01 0.01 27 6 -0.05 0.04 -0.02 0.01 0.20 -0.00 -0.00 0.02 0.00 28 6 0.09 0.01 0.04 -0.08 0.03 0.08 0.00 0.01 0.01 29 6 -0.06 -0.04 0.01 0.01 -0.16 0.13 -0.00 -0.02 0.00 30 6 0.01 -0.04 0.04 -0.03 -0.18 0.16 -0.00 -0.03 0.01 31 6 -0.02 -0.01 -0.03 0.05 -0.04 -0.11 0.00 -0.01 -0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 0.02 33 1 -0.00 -0.00 0.00 -0.04 0.00 0.02 -0.21 0.03 0.06 34 1 0.01 0.01 0.01 -0.07 -0.01 0.04 -0.39 -0.07 0.14 35 1 0.01 0.00 0.01 0.05 0.00 -0.05 0.11 -0.03 -0.23 36 1 0.06 -0.03 0.01 -0.11 -0.11 0.02 -0.49 0.20 0.20 37 1 0.82 0.00 0.22 -0.47 -0.02 -0.10 0.13 0.07 0.06 38 1 0.23 0.07 0.11 -0.22 0.22 0.19 -0.01 0.01 0.04 39 1 0.02 0.02 -0.02 -0.00 0.09 -0.11 -0.01 0.01 -0.00 40 1 0.05 -0.03 0.01 -0.02 -0.15 -0.03 0.02 -0.02 -0.02 41 1 0.27 0.03 0.15 -0.24 0.04 0.31 0.02 -0.02 0.03 42 1 0.02 -0.00 -0.01 0.05 -0.02 -0.05 -0.09 -0.06 -0.25 43 1 -0.01 -0.01 -0.01 -0.03 -0.04 -0.08 0.14 0.04 -0.17 55 56 57 A A A Frequencies -- 844.1701 846.5691 852.3559 Red. masses -- 1.5235 1.3749 1.5450 Frc consts -- 0.6397 0.5806 0.6613 IR Inten -- 74.5147 11.7154 32.5992 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 2 9 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 3 9 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 4 8 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 5 1 0.00 0.01 0.02 0.00 -0.01 -0.00 -0.00 0.04 0.05 6 7 -0.01 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 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 7 0.00 -0.02 -0.00 0.01 -0.00 0.00 0.01 0.00 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 0.00 0.00 -0.00 13 6 -0.04 -0.03 -0.02 0.01 0.00 -0.00 -0.03 -0.01 0.00 14 6 0.02 -0.00 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.00 15 6 0.04 -0.01 -0.04 -0.01 0.00 0.00 0.02 -0.01 -0.01 16 6 -0.08 -0.03 0.05 0.01 0.00 -0.01 -0.10 -0.01 0.09 17 6 -0.02 -0.00 0.02 -0.00 -0.00 0.00 0.08 0.01 -0.07 18 6 0.09 0.02 -0.09 -0.00 -0.00 0.01 -0.09 0.01 0.06 19 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 -0.01 20 6 -0.02 0.01 0.01 0.00 0.00 -0.00 0.02 -0.02 -0.02 21 6 -0.01 0.03 0.03 -0.01 0.00 -0.00 0.03 -0.00 0.01 22 6 0.00 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 23 6 -0.01 0.03 0.04 0.01 -0.00 0.01 0.00 -0.00 -0.02 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 -0.00 0.00 -0.01 25 6 0.01 0.00 -0.00 0.07 0.01 0.02 0.00 -0.00 0.00 26 6 -0.01 0.02 -0.01 -0.11 -0.01 -0.03 -0.01 -0.00 -0.00 27 6 -0.01 0.02 -0.02 -0.09 -0.01 -0.02 -0.01 -0.00 0.00 28 6 0.00 0.00 0.01 0.04 0.00 0.01 0.00 -0.00 -0.00 29 6 0.00 -0.02 0.00 0.03 0.00 0.01 0.00 0.00 0.00 30 6 0.00 -0.02 0.01 0.03 -0.00 0.01 0.00 0.00 -0.00 31 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 32 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.10 0.01 -0.01 0.01 -0.00 0.00 -0.03 0.00 -0.01 34 1 0.48 -0.02 -0.36 -0.07 0.00 0.05 0.62 -0.01 -0.43 35 1 -0.51 0.00 0.54 0.03 -0.00 -0.03 0.38 0.04 -0.43 36 1 -0.00 0.03 0.08 0.05 0.00 0.01 -0.19 0.00 -0.03 37 1 -0.02 0.05 0.07 0.02 0.01 0.03 0.04 -0.01 -0.02 38 1 0.05 0.02 0.02 0.65 0.06 0.16 0.04 0.00 0.01 39 1 0.06 0.01 -0.01 0.60 0.05 0.15 0.04 0.00 0.02 40 1 -0.01 -0.02 -0.03 -0.22 -0.02 -0.06 -0.02 0.00 -0.00 41 1 -0.02 -0.02 0.01 -0.23 -0.02 -0.05 -0.02 0.00 -0.00 42 1 -0.08 -0.02 -0.04 0.02 0.00 -0.00 -0.05 -0.01 0.01 43 1 0.01 0.03 -0.01 0.01 -0.00 -0.00 -0.02 -0.00 0.01 58 59 60 A A A Frequencies -- 855.1600 863.6153 873.2242 Red. masses -- 1.4496 2.9105 1.5662 Frc consts -- 0.6246 1.2790 0.7036 IR Inten -- 9.9610 238.5829 21.9409 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.01 0.00 -0.05 -0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.02 0.02 0.03 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.04 -0.03 -0.03 0.00 0.00 0.00 4 8 0.00 -0.01 -0.00 -0.02 -0.12 -0.01 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 -0.00 -0.25 0.02 -0.00 0.01 0.00 6 7 0.04 0.00 0.02 -0.00 0.01 0.02 0.00 -0.00 -0.00 7 7 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 8 7 0.04 -0.00 0.01 -0.01 -0.01 -0.02 -0.00 0.00 0.00 9 7 0.00 -0.01 -0.00 -0.02 -0.05 -0.02 0.01 0.00 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 11 6 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 12 6 -0.18 -0.01 -0.04 0.00 -0.02 0.01 0.00 0.00 -0.00 13 6 -0.00 -0.01 -0.01 0.16 0.06 -0.03 -0.01 -0.00 0.00 14 6 -0.00 -0.00 -0.00 -0.10 0.05 0.02 0.00 -0.00 -0.00 15 6 0.01 -0.00 -0.00 -0.06 0.09 -0.08 0.00 -0.00 0.00 16 6 -0.01 -0.00 0.01 -0.05 0.05 -0.01 0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 0.01 -0.01 -0.03 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.01 -0.05 0.08 -0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 0.02 -0.07 0.03 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 0.04 0.03 0.01 -0.00 -0.00 -0.00 21 6 0.01 0.01 0.01 -0.10 0.08 0.01 0.01 -0.00 -0.00 22 6 -0.00 -0.01 -0.00 0.04 -0.03 0.01 -0.01 0.00 -0.00 23 6 -0.00 0.01 0.01 -0.02 0.05 0.12 0.02 -0.00 0.01 24 6 -0.00 0.00 0.01 -0.01 0.02 0.05 -0.07 -0.00 -0.02 25 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.11 0.01 0.03 26 6 0.00 0.00 -0.00 0.01 0.03 -0.01 -0.03 -0.00 -0.01 27 6 0.00 0.01 -0.00 0.02 0.03 -0.03 -0.01 -0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.08 0.01 0.02 29 6 0.00 -0.01 -0.00 -0.01 -0.05 -0.00 -0.11 -0.01 -0.03 30 6 -0.00 -0.01 0.00 -0.01 -0.04 0.01 -0.10 -0.01 -0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 32 1 0.11 -0.01 0.02 -0.00 0.01 0.01 -0.00 -0.00 -0.00 33 1 0.95 0.00 0.21 -0.02 -0.02 0.01 -0.00 0.00 -0.00 34 1 0.04 -0.00 -0.02 0.22 0.05 -0.07 -0.01 -0.00 0.00 35 1 -0.03 -0.00 0.03 0.25 0.01 -0.12 -0.00 0.00 -0.00 36 1 -0.06 0.01 0.01 0.62 0.06 0.24 -0.03 -0.00 -0.02 37 1 0.00 0.01 0.02 -0.15 0.11 0.16 -0.07 -0.00 -0.01 38 1 -0.00 0.00 0.00 -0.06 0.02 0.00 0.11 0.01 0.03 39 1 0.00 0.00 -0.01 -0.05 0.00 -0.07 0.12 0.01 0.03 40 1 0.00 -0.01 -0.01 0.08 -0.04 -0.03 0.73 0.06 0.18 41 1 0.00 -0.00 0.00 0.06 -0.04 0.03 0.57 0.04 0.14 42 1 -0.02 -0.00 -0.02 0.30 0.03 -0.06 -0.01 -0.00 0.01 43 1 -0.01 0.01 0.01 0.11 -0.03 -0.08 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 884.6714 892.4184 897.8277 Red. masses -- 2.4383 3.5781 1.3950 Frc consts -- 1.1243 1.6789 0.6625 IR Inten -- 165.1674 2.4208 5.4268 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 0.06 0.02 -0.00 -0.08 0.00 -0.00 -0.00 2 9 -0.02 -0.01 -0.02 -0.03 -0.02 -0.03 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 0.02 0.02 0.02 0.00 0.00 0.00 4 8 0.01 0.06 -0.01 0.03 0.15 0.01 -0.00 -0.00 0.00 5 1 0.04 -0.08 0.02 0.04 0.14 -0.02 -0.00 0.01 0.00 6 7 -0.00 0.01 0.03 -0.00 -0.01 0.00 0.03 -0.00 0.00 7 7 -0.00 0.03 -0.00 0.00 0.03 -0.02 0.03 -0.00 0.01 8 7 0.04 -0.01 -0.02 0.01 -0.01 0.01 0.01 0.00 0.00 9 7 -0.02 0.02 -0.03 -0.01 -0.06 0.01 0.00 -0.00 0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.17 -0.01 -0.04 12 6 -0.02 -0.02 0.01 -0.00 0.01 0.00 0.02 0.00 0.00 13 6 0.02 -0.05 -0.07 -0.09 -0.10 0.01 -0.00 0.01 0.00 14 6 -0.05 -0.02 0.09 0.07 -0.08 0.02 0.00 0.00 0.00 15 6 0.05 -0.04 0.02 0.04 -0.06 0.09 0.00 -0.00 0.00 16 6 0.00 -0.03 0.03 0.05 -0.04 0.02 0.00 -0.00 0.00 17 6 0.01 0.01 0.00 0.02 0.01 0.01 -0.00 0.00 0.00 18 6 -0.02 0.03 -0.03 -0.07 0.06 -0.01 -0.00 0.00 -0.00 19 6 -0.00 0.03 -0.01 -0.01 0.07 -0.02 -0.00 0.00 -0.00 20 6 -0.01 -0.03 -0.00 -0.01 -0.04 -0.02 -0.00 -0.00 -0.00 21 6 -0.16 -0.02 -0.01 -0.08 -0.02 -0.12 0.00 -0.00 -0.00 22 6 0.06 -0.00 0.02 0.04 0.02 -0.00 -0.00 0.00 -0.00 23 6 0.05 -0.03 -0.15 -0.05 0.04 0.22 -0.00 0.00 0.01 24 6 0.02 -0.01 -0.07 -0.02 0.02 0.10 -0.00 0.00 0.00 25 6 0.01 -0.01 -0.02 -0.01 0.02 0.03 -0.00 0.00 0.00 26 6 -0.00 -0.03 0.02 0.00 0.04 -0.02 0.00 0.00 -0.00 27 6 -0.01 -0.04 0.05 0.02 0.05 -0.06 0.00 0.00 -0.00 28 6 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 29 6 -0.01 0.06 0.01 0.01 -0.08 -0.01 0.00 -0.00 -0.00 30 6 -0.00 0.04 -0.01 0.00 -0.06 0.01 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 32 1 0.04 -0.02 0.01 -0.02 -0.03 -0.02 0.94 0.03 0.24 33 1 0.03 0.00 0.05 -0.02 0.02 0.01 -0.12 -0.00 -0.03 34 1 0.10 -0.02 -0.07 -0.12 -0.05 0.07 -0.00 -0.00 0.00 35 1 -0.06 0.02 -0.01 0.13 0.03 -0.26 -0.00 0.00 0.00 36 1 0.81 -0.04 0.21 0.57 -0.02 -0.14 -0.00 0.00 -0.01 37 1 -0.03 -0.10 -0.28 -0.15 0.13 0.33 -0.00 0.00 0.01 38 1 0.01 -0.03 -0.01 -0.03 0.04 0.01 -0.00 0.00 0.00 39 1 -0.01 -0.00 0.08 -0.02 0.00 -0.11 -0.00 -0.00 -0.00 40 1 0.01 0.05 0.06 0.01 -0.07 -0.08 0.00 -0.00 -0.00 41 1 0.01 0.05 -0.01 -0.01 -0.06 0.01 -0.00 -0.00 0.00 42 1 -0.03 -0.03 -0.17 -0.33 -0.03 -0.08 0.01 0.00 0.02 43 1 0.12 0.03 -0.07 0.05 0.10 0.07 -0.01 -0.01 -0.01 64 65 66 A A A Frequencies -- 923.0943 935.2328 971.8636 Red. masses -- 4.2173 4.9001 6.4150 Frc consts -- 2.1173 2.5252 3.5699 IR Inten -- 358.9830 25.4646 11.1304 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.02 0.02 0.02 -0.06 0.00 -0.00 -0.00 2 9 -0.05 -0.03 -0.06 -0.04 -0.03 -0.04 -0.01 -0.00 -0.01 3 9 0.04 0.03 0.03 0.02 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.11 0.00 -0.03 -0.08 -0.01 -0.00 0.00 0.00 5 1 -0.06 -0.02 0.10 -0.03 -0.08 -0.00 0.02 -0.09 -0.00 6 7 0.00 0.00 -0.02 0.00 0.01 -0.00 -0.08 0.37 0.26 7 7 -0.00 -0.07 0.04 -0.00 -0.04 0.02 0.05 -0.12 -0.19 8 7 -0.01 0.03 0.00 0.01 0.01 -0.01 -0.02 -0.16 0.04 9 7 -0.02 -0.11 0.06 0.01 0.21 -0.07 -0.00 0.00 0.01 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 0.01 0.01 0.06 0.11 -0.28 12 6 0.00 -0.02 -0.01 -0.00 -0.03 -0.01 -0.02 -0.14 0.16 13 6 0.01 0.19 -0.03 0.01 0.12 -0.05 0.03 -0.03 0.06 14 6 -0.04 0.10 -0.15 -0.05 0.06 0.00 -0.05 0.02 -0.04 15 6 0.12 -0.12 0.12 0.08 -0.06 0.05 0.01 -0.01 0.01 16 6 0.08 -0.03 0.10 0.04 -0.07 0.07 0.01 -0.00 0.01 17 6 0.03 0.02 0.03 0.03 0.01 0.03 0.01 0.00 0.01 18 6 -0.07 0.09 -0.08 -0.04 0.09 -0.05 -0.01 0.01 -0.01 19 6 -0.00 0.07 -0.02 -0.00 0.06 -0.01 0.00 0.00 -0.00 20 6 -0.03 -0.08 -0.01 -0.01 -0.03 0.00 -0.00 -0.01 0.00 21 6 -0.01 0.01 -0.01 -0.01 -0.00 0.03 0.03 -0.01 -0.00 22 6 0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.01 0.00 -0.01 23 6 0.03 0.12 -0.11 -0.06 -0.24 0.26 -0.00 -0.00 0.00 24 6 -0.03 0.04 0.10 0.05 -0.03 -0.16 -0.00 0.00 0.01 25 6 -0.01 0.02 0.05 0.02 -0.02 -0.07 -0.00 0.00 0.00 26 6 0.00 0.04 -0.02 -0.00 -0.06 0.03 0.00 0.00 0.00 27 6 0.01 0.05 -0.06 -0.01 -0.07 0.08 -0.00 0.00 -0.01 28 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 29 6 0.01 -0.08 -0.01 -0.01 0.11 0.01 0.00 -0.00 -0.00 30 6 -0.00 -0.04 0.01 0.00 0.05 -0.01 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 32 1 -0.05 0.08 0.03 -0.04 0.05 0.02 0.14 -0.17 -0.41 33 1 0.02 -0.04 -0.04 0.02 -0.04 -0.02 0.04 -0.44 -0.30 34 1 0.05 -0.03 0.09 0.06 -0.07 0.05 0.02 -0.00 0.02 35 1 -0.15 0.04 -0.04 -0.09 0.07 -0.02 -0.02 0.00 -0.00 36 1 0.16 0.00 0.07 0.02 -0.01 0.12 -0.09 -0.01 -0.02 37 1 0.04 0.04 -0.23 -0.14 -0.05 0.53 0.00 -0.00 0.00 38 1 0.01 0.05 -0.04 -0.01 -0.07 0.08 -0.02 0.00 -0.01 39 1 0.03 0.01 -0.09 -0.08 -0.02 0.12 0.03 0.00 0.00 40 1 0.03 -0.07 -0.06 -0.04 0.10 0.08 0.00 -0.00 -0.00 41 1 0.00 -0.04 0.02 -0.00 0.06 -0.01 0.00 -0.00 -0.00 42 1 0.45 0.04 0.29 0.33 0.02 0.16 0.01 -0.01 -0.08 43 1 -0.39 -0.30 -0.13 -0.23 -0.21 -0.15 -0.02 0.05 0.17 67 68 69 A A A Frequencies -- 972.7056 992.0417 999.8097 Red. masses -- 1.3354 3.0928 1.3285 Frc consts -- 0.7444 1.7934 0.7824 IR Inten -- 0.3322 127.5523 0.1356 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.01 0.02 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.01 -0.05 -0.02 -0.00 0.00 0.00 5 1 -0.00 -0.00 -0.00 -0.11 0.54 0.02 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.00 0.06 0.02 0.00 -0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 -0.13 0.03 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.04 0.03 0.00 -0.00 -0.00 -0.00 9 7 -0.00 0.00 -0.00 0.01 -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 -0.00 -0.00 0.00 0.01 0.01 -0.04 -0.00 0.00 0.00 12 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.18 0.10 -0.07 0.00 0.00 0.00 14 6 0.00 -0.00 0.00 0.24 -0.04 0.15 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.03 0.04 -0.04 0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.03 0.00 -0.05 0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.02 -0.04 0.03 -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 0.02 0.05 0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 -0.08 0.01 -0.02 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.02 0.00 0.02 -0.00 0.00 0.00 23 6 -0.00 -0.00 0.01 0.00 0.02 -0.01 0.00 -0.00 0.00 24 6 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 25 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 0.01 26 6 0.11 0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.12 -0.01 -0.03 -0.00 -0.01 0.01 -0.00 -0.00 0.00 28 6 0.02 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 0.01 0.00 0.00 -0.00 0.01 0.00 0.11 0.01 0.03 30 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.12 -0.01 -0.03 31 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 32 1 -0.00 0.00 0.00 -0.04 0.11 -0.00 0.00 -0.00 0.00 33 1 -0.00 0.00 0.00 0.04 -0.05 -0.05 -0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 -0.11 -0.00 -0.09 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.09 -0.01 -0.02 -0.00 0.00 0.00 36 1 0.01 0.00 0.00 0.24 0.01 -0.02 -0.00 -0.00 -0.00 37 1 -0.03 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 -0.00 38 1 -0.62 -0.05 -0.14 0.00 0.00 -0.00 0.03 0.00 0.00 39 1 0.72 0.06 0.17 -0.00 -0.00 0.01 -0.03 -0.01 -0.01 40 1 -0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.62 -0.05 -0.15 41 1 0.02 0.00 0.00 0.00 0.00 0.00 0.73 0.05 0.17 42 1 0.00 0.00 0.00 0.14 -0.03 0.35 0.00 0.00 -0.00 43 1 -0.00 -0.00 -0.00 -0.31 -0.28 -0.30 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1021.4839 1027.6761 1034.3827 Red. masses -- 3.4801 3.9999 3.1339 Frc consts -- 2.1395 2.4889 1.9756 IR Inten -- 62.7506 569.0008 20.4894 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 -0.02 -0.01 -0.02 0.03 0.02 0.03 -0.00 -0.00 -0.00 3 9 -0.01 -0.02 -0.02 0.04 0.04 0.03 -0.00 -0.00 -0.00 4 8 -0.01 0.12 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 5 1 0.09 -0.33 -0.11 0.05 -0.16 0.11 0.00 -0.02 -0.00 6 7 0.00 0.03 -0.00 0.00 0.03 -0.01 0.00 0.02 -0.02 7 7 -0.01 -0.14 0.05 -0.01 -0.17 0.05 -0.01 -0.13 0.03 8 7 0.02 0.05 -0.01 0.00 0.04 -0.00 -0.01 0.02 0.01 9 7 0.01 -0.08 -0.03 0.00 0.00 -0.01 -0.01 -0.01 0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 11 6 0.01 0.00 -0.02 0.01 -0.01 -0.03 0.01 -0.02 -0.04 12 6 -0.01 0.04 0.01 -0.01 0.09 0.01 -0.01 0.12 0.01 13 6 0.07 0.07 -0.07 0.05 0.01 -0.03 0.01 -0.06 0.00 14 6 -0.17 -0.14 0.21 -0.09 -0.08 -0.02 0.02 0.02 -0.07 15 6 -0.01 0.06 -0.06 0.07 -0.15 0.07 -0.01 0.01 0.01 16 6 0.03 -0.09 0.05 -0.07 0.24 -0.06 0.01 -0.03 0.01 17 6 0.02 0.00 0.02 -0.05 0.00 -0.04 0.01 -0.00 0.01 18 6 -0.01 0.09 -0.03 0.06 -0.21 0.04 -0.01 0.03 -0.01 19 6 0.01 -0.03 0.01 -0.02 0.11 -0.03 0.00 -0.01 0.00 20 6 0.00 0.04 0.02 -0.05 -0.11 -0.03 0.01 0.01 0.00 21 6 0.08 -0.07 -0.05 0.00 0.01 0.03 -0.01 0.02 0.01 22 6 -0.01 0.09 -0.02 -0.00 -0.01 -0.00 -0.00 -0.02 0.01 23 6 -0.00 0.05 -0.00 -0.01 -0.02 0.03 0.00 0.02 -0.00 24 6 -0.00 -0.02 0.02 0.00 0.02 -0.02 -0.00 0.00 0.00 25 6 -0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.02 26 6 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 0.18 -0.04 27 6 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.01 -0.17 0.09 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.03 29 6 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.18 -0.04 30 6 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.16 0.09 31 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 32 1 -0.03 0.17 0.05 -0.02 0.19 0.06 -0.00 0.13 0.03 33 1 -0.02 0.07 0.05 -0.02 0.15 0.08 -0.02 0.19 0.10 34 1 0.14 -0.10 0.14 -0.12 0.26 -0.41 0.01 -0.03 0.07 35 1 -0.05 0.20 0.10 -0.12 -0.57 -0.04 0.03 0.07 -0.02 36 1 -0.22 -0.02 -0.55 0.00 0.02 -0.05 0.03 0.01 0.14 37 1 0.01 0.06 0.02 -0.02 0.01 0.08 -0.00 0.03 0.01 38 1 -0.00 -0.00 0.01 -0.01 -0.03 0.05 0.06 0.23 -0.34 39 1 0.00 0.00 -0.01 -0.00 0.03 0.02 0.05 -0.39 -0.08 40 1 0.00 -0.01 0.01 -0.01 -0.02 0.02 0.07 0.24 -0.32 41 1 -0.00 -0.01 -0.01 -0.00 0.04 0.02 0.04 -0.40 -0.10 42 1 0.17 0.02 0.10 0.01 0.01 0.03 -0.12 -0.01 -0.11 43 1 0.11 -0.15 -0.29 0.07 -0.08 -0.14 0.10 0.08 0.04 73 74 75 A A A Frequencies -- 1034.9885 1091.8771 1147.0860 Red. masses -- 3.5594 2.2320 1.4018 Frc consts -- 2.2465 1.5678 1.0868 IR Inten -- 68.8662 26.9954 9.4125 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 2 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.04 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 5 1 0.00 0.00 0.02 -0.01 0.05 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.04 0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.01 0.22 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 0.01 -0.03 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 -0.05 -0.01 -0.01 -0.14 0.05 0.00 0.03 -0.01 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.02 0.03 0.07 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.01 -0.22 -0.02 0.00 0.01 0.00 -0.00 0.00 0.00 13 6 -0.01 0.11 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 14 6 -0.05 -0.06 0.11 0.01 0.01 -0.06 -0.00 0.00 0.01 15 6 0.03 -0.04 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 16 6 -0.03 0.08 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.03 -0.07 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.01 0.04 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.02 -0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.03 -0.04 -0.02 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.01 0.05 -0.00 -0.02 0.06 0.07 0.00 -0.02 -0.02 23 6 -0.00 0.03 0.01 0.01 0.12 -0.04 0.00 -0.01 -0.01 24 6 -0.00 -0.01 0.00 0.02 -0.07 -0.08 -0.00 -0.02 0.01 25 6 0.00 -0.00 -0.01 0.04 -0.07 -0.14 -0.01 -0.04 0.05 26 6 -0.00 0.10 -0.02 0.00 -0.03 0.01 -0.02 0.06 0.05 27 6 -0.00 -0.10 0.05 -0.01 -0.02 0.04 0.02 0.02 -0.08 28 6 0.00 -0.01 -0.02 -0.00 -0.01 0.02 -0.00 -0.05 0.02 29 6 -0.00 0.11 -0.02 -0.02 0.07 0.05 -0.02 0.04 0.05 30 6 -0.00 -0.10 0.05 0.01 0.05 -0.04 0.02 0.00 -0.07 31 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 32 1 0.01 -0.23 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.04 -0.34 -0.19 -0.00 0.01 0.01 -0.00 0.00 0.00 34 1 -0.03 0.08 -0.16 0.00 0.00 0.01 -0.01 0.00 -0.02 35 1 -0.06 -0.19 0.02 0.01 0.00 -0.01 -0.00 -0.01 -0.00 36 1 -0.05 -0.01 -0.31 0.01 -0.02 0.00 -0.01 0.00 0.01 37 1 -0.01 0.07 0.07 -0.15 0.60 0.57 -0.00 -0.00 -0.00 38 1 0.03 0.13 -0.19 -0.07 -0.08 0.29 -0.08 0.02 0.37 39 1 0.03 -0.23 -0.05 -0.01 -0.02 0.05 0.11 -0.30 -0.35 40 1 0.04 0.14 -0.19 -0.06 0.05 0.21 -0.12 -0.03 0.50 41 1 0.03 -0.24 -0.06 -0.01 0.15 0.03 0.13 -0.41 -0.40 42 1 0.21 0.03 0.21 -0.02 -0.00 -0.02 0.01 -0.00 -0.01 43 1 -0.19 -0.15 -0.07 -0.02 0.02 0.05 0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 1160.9149 1167.3877 1185.6856 Red. masses -- 2.2001 1.9537 2.0221 Frc consts -- 1.7470 1.5687 1.6750 IR Inten -- 43.6240 43.4947 185.5488 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 0.03 0.03 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 0.07 0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 5 1 0.05 -0.15 -0.03 -0.00 0.01 0.00 -0.02 0.08 -0.04 6 7 -0.00 0.00 0.03 0.00 -0.11 -0.00 0.00 -0.00 -0.00 7 7 -0.00 -0.03 0.03 0.01 -0.00 -0.03 0.00 0.00 -0.01 8 7 0.01 0.10 -0.08 0.01 -0.03 -0.05 -0.00 -0.01 0.01 9 7 -0.01 0.03 0.02 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 -0.01 0.01 0.02 0.02 0.19 -0.10 0.00 -0.00 -0.00 12 6 0.00 -0.13 -0.01 -0.02 -0.10 0.08 -0.00 0.02 0.00 13 6 0.03 0.03 0.03 -0.01 0.00 0.04 -0.00 -0.01 -0.01 14 6 0.02 -0.15 -0.13 0.00 0.02 0.01 0.01 0.03 0.03 15 6 -0.04 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.03 16 6 0.02 -0.00 0.01 -0.00 -0.00 -0.00 0.02 0.05 0.02 17 6 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.06 -0.06 -0.07 18 6 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.04 -0.01 0.04 19 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.02 20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.14 -0.11 -0.13 21 6 -0.02 0.08 0.05 0.00 -0.01 -0.00 0.00 -0.00 0.00 22 6 0.00 -0.06 0.01 0.00 0.01 -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 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 0.00 0.00 -0.01 -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 -0.02 0.08 0.05 -0.04 0.66 0.10 0.00 -0.00 -0.00 33 1 0.03 -0.23 -0.15 -0.13 0.23 0.63 -0.00 0.03 0.01 34 1 0.14 -0.01 0.24 -0.01 0.00 -0.02 0.36 0.03 0.52 35 1 0.04 0.12 0.02 0.01 0.01 0.00 0.25 0.57 0.26 36 1 -0.01 0.06 0.29 -0.00 -0.01 -0.02 0.04 0.02 -0.18 37 1 0.01 -0.01 -0.03 -0.00 0.00 0.01 -0.00 0.00 0.02 38 1 -0.01 -0.01 0.03 0.00 0.00 -0.00 -0.01 -0.00 0.03 39 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 40 1 -0.01 0.00 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.01 41 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 42 1 -0.43 0.08 0.52 -0.03 0.01 0.04 0.02 -0.01 -0.06 43 1 0.27 -0.07 -0.26 -0.03 0.03 0.09 -0.05 -0.02 0.03 79 80 81 A A A Frequencies -- 1208.0198 1209.9494 1229.9382 Red. masses -- 1.3950 1.4934 2.4972 Frc consts -- 1.1994 1.2882 2.2257 IR Inten -- 3.3127 4.0350 46.5585 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 2 9 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.01 3 9 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 4 8 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.02 0.00 5 1 0.00 -0.01 0.00 -0.02 0.16 -0.05 -0.00 0.03 0.01 6 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.02 7 7 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 0.01 8 7 0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.00 -0.04 0.00 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 10 7 -0.01 0.02 0.05 -0.00 0.00 0.00 0.02 -0.03 -0.07 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 12 6 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.01 0.01 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 14 6 0.00 0.00 -0.00 0.01 -0.03 0.01 -0.00 -0.06 -0.04 15 6 0.01 -0.00 0.01 -0.07 -0.02 -0.08 0.01 -0.01 0.02 16 6 -0.00 -0.00 -0.00 0.01 0.03 -0.00 0.00 -0.01 0.00 17 6 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.01 -0.02 -0.01 18 6 0.00 -0.00 0.00 -0.04 0.03 -0.05 -0.00 -0.01 -0.00 19 6 -0.01 -0.00 -0.01 0.06 0.05 0.05 -0.01 0.01 -0.01 20 6 -0.01 0.01 -0.01 0.05 -0.08 0.06 0.01 0.03 0.01 21 6 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.02 0.02 22 6 -0.00 0.02 0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.03 23 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.02 0.05 0.07 24 6 0.01 -0.01 -0.03 0.00 -0.00 -0.00 -0.01 0.03 0.02 25 6 -0.00 0.02 0.02 0.00 -0.00 -0.01 0.03 -0.03 -0.10 26 6 0.00 0.04 -0.03 0.00 0.00 -0.00 0.02 -0.07 -0.08 27 6 -0.01 0.03 0.01 -0.00 0.00 0.00 -0.02 0.02 0.09 28 6 0.04 -0.05 -0.13 0.00 -0.00 -0.01 -0.06 0.08 0.20 29 6 -0.00 -0.03 0.02 -0.00 -0.00 0.01 -0.02 0.04 0.08 30 6 -0.00 -0.05 0.02 0.00 -0.01 -0.00 0.03 -0.01 -0.10 31 6 -0.01 0.01 0.02 -0.00 0.00 0.00 0.01 -0.01 -0.03 32 1 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.12 -0.06 33 1 0.00 -0.01 -0.01 -0.02 0.05 0.05 -0.04 0.11 0.16 34 1 -0.02 -0.00 -0.03 0.39 0.02 0.57 -0.03 -0.01 -0.04 35 1 0.03 0.06 0.03 -0.29 -0.52 -0.24 0.05 0.12 0.04 36 1 -0.00 -0.01 0.03 -0.00 0.02 -0.01 0.03 0.04 -0.10 37 1 -0.03 0.08 0.11 0.01 -0.02 -0.03 0.10 -0.27 -0.36 38 1 0.07 0.09 -0.35 0.01 0.01 -0.03 0.10 -0.03 -0.41 39 1 -0.13 0.50 0.38 -0.01 0.05 0.04 -0.06 0.13 0.19 40 1 -0.11 -0.12 0.51 -0.02 -0.01 0.07 -0.05 0.02 0.22 41 1 0.06 -0.28 -0.15 0.01 -0.03 -0.02 0.11 -0.32 -0.35 42 1 -0.02 0.00 0.01 0.10 -0.01 -0.06 0.12 0.00 -0.05 43 1 0.01 -0.00 -0.01 -0.06 0.00 0.04 -0.11 -0.02 0.06 82 83 84 A A A Frequencies -- 1234.7402 1240.0640 1244.4321 Red. masses -- 1.6341 2.4105 3.5735 Frc consts -- 1.4679 2.1840 3.2605 IR Inten -- 20.3319 86.5445 64.3540 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 2 9 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.07 -0.06 -0.08 3 9 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.04 0.03 0.03 4 8 -0.00 0.02 0.00 -0.00 -0.03 -0.01 0.00 -0.03 -0.00 5 1 0.00 0.00 0.01 -0.00 -0.04 -0.01 -0.01 0.04 0.00 6 7 0.01 0.08 -0.07 0.00 0.06 -0.01 0.00 0.02 -0.00 7 7 -0.02 0.02 0.08 -0.01 -0.02 0.06 -0.01 -0.01 0.03 8 7 0.02 -0.05 -0.08 0.03 0.05 -0.10 0.01 0.03 -0.05 9 7 -0.00 0.01 0.00 0.01 -0.03 -0.02 -0.01 0.02 0.03 10 7 -0.01 0.01 0.02 0.01 -0.02 -0.04 -0.00 0.01 0.02 11 6 0.01 -0.03 -0.02 -0.00 -0.03 0.01 -0.00 -0.01 0.00 12 6 -0.01 -0.03 0.01 0.00 -0.07 -0.01 0.00 -0.03 -0.01 13 6 -0.01 0.04 0.05 -0.02 -0.03 0.05 -0.00 -0.02 0.03 14 6 -0.00 -0.06 -0.02 0.01 0.12 0.05 0.02 0.07 0.02 15 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 -0.08 0.05 -0.09 16 6 -0.00 -0.01 -0.00 0.00 0.02 0.00 0.04 0.04 0.04 17 6 -0.01 -0.02 -0.02 0.02 0.03 0.02 0.13 0.15 0.15 18 6 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.07 0.03 0.07 19 6 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.01 -0.11 0.02 20 6 0.02 0.03 0.01 -0.03 -0.05 -0.03 -0.13 -0.07 -0.13 21 6 -0.00 0.02 0.01 0.00 -0.07 -0.01 0.01 0.02 -0.02 22 6 0.00 -0.02 0.00 0.01 0.09 -0.02 -0.01 -0.07 0.03 23 6 0.00 0.00 -0.00 0.01 -0.06 -0.05 -0.02 0.06 0.06 24 6 -0.00 0.00 0.00 0.01 -0.00 -0.04 -0.01 0.02 0.04 25 6 0.00 -0.01 -0.00 -0.03 0.06 0.11 0.03 -0.06 -0.12 26 6 -0.01 0.02 0.02 0.01 -0.04 -0.03 -0.00 0.01 -0.00 27 6 0.00 -0.01 -0.02 -0.00 0.02 -0.00 -0.00 -0.01 0.03 28 6 0.02 -0.03 -0.06 -0.03 0.05 0.12 0.01 -0.02 -0.05 29 6 0.00 0.00 -0.02 0.00 -0.03 0.01 -0.01 0.04 0.01 30 6 -0.01 -0.00 0.02 0.00 0.01 -0.01 0.00 -0.02 -0.01 31 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 0.00 0.01 32 1 0.08 -0.55 -0.25 0.03 -0.27 -0.10 0.01 -0.12 -0.04 33 1 -0.13 0.34 0.59 -0.04 0.08 0.22 -0.02 0.03 0.10 34 1 -0.01 -0.01 -0.00 0.03 0.02 0.04 -0.11 0.06 -0.16 35 1 0.04 0.11 0.03 -0.07 -0.19 -0.05 -0.08 -0.41 -0.09 36 1 0.01 0.02 -0.00 -0.04 -0.09 0.14 0.08 0.06 -0.36 37 1 0.01 -0.02 -0.03 -0.10 0.26 0.38 0.09 -0.25 -0.35 38 1 -0.04 0.00 0.16 0.07 0.01 -0.34 -0.04 -0.02 0.19 39 1 0.01 -0.02 -0.03 0.01 -0.02 -0.03 -0.03 0.05 0.08 40 1 -0.00 -0.01 0.00 0.05 0.00 -0.21 -0.06 0.00 0.23 41 1 -0.03 0.11 0.11 0.08 -0.27 -0.24 -0.04 0.15 0.12 42 1 0.10 0.02 0.02 -0.26 0.02 0.15 -0.18 0.01 0.08 43 1 -0.10 -0.02 0.06 0.20 0.04 -0.08 0.10 0.01 -0.03 85 86 87 A A A Frequencies -- 1256.1595 1271.0875 1301.0958 Red. masses -- 3.2370 3.9791 1.5753 Frc consts -- 3.0094 3.7878 1.5712 IR Inten -- 32.5253 174.1134 56.9066 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 0.00 2 9 0.03 0.03 0.04 -0.03 -0.02 -0.03 0.00 0.01 0.00 3 9 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 4 8 -0.00 -0.04 -0.00 0.04 0.02 0.01 0.06 -0.04 -0.00 5 1 -0.00 -0.06 -0.02 -0.06 0.49 0.03 -0.11 0.79 0.06 6 7 -0.01 0.02 0.02 0.00 -0.01 -0.01 -0.01 0.02 0.02 7 7 -0.01 -0.03 0.03 0.00 0.02 -0.02 -0.00 -0.02 0.00 8 7 0.02 0.08 -0.08 -0.02 -0.04 0.04 0.01 0.05 -0.07 9 7 0.01 -0.09 -0.05 0.03 -0.15 -0.11 -0.00 0.01 0.01 10 7 -0.00 0.01 0.02 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.02 0.00 0.01 -0.00 -0.01 -0.01 0.03 12 6 0.01 -0.06 -0.02 -0.00 0.04 0.01 0.00 -0.03 -0.01 13 6 -0.02 -0.05 0.03 0.03 0.02 -0.02 0.02 -0.03 0.04 14 6 -0.01 0.18 0.04 -0.02 -0.15 -0.11 -0.13 0.01 -0.02 15 6 0.05 -0.01 0.05 -0.05 -0.01 -0.05 0.02 -0.01 0.01 16 6 -0.03 -0.01 -0.04 0.03 0.01 0.04 0.01 -0.01 0.01 17 6 -0.07 -0.08 -0.08 0.06 0.07 0.06 -0.01 -0.01 -0.01 18 6 -0.03 -0.00 -0.03 0.03 -0.01 0.03 -0.02 -0.01 -0.02 19 6 0.00 0.06 0.00 -0.00 -0.06 -0.00 0.01 0.01 0.01 20 6 0.05 -0.03 0.06 -0.05 0.03 -0.06 0.02 0.03 0.02 21 6 0.00 -0.11 -0.01 -0.05 -0.05 0.15 0.01 0.03 0.03 22 6 -0.00 0.16 0.02 -0.02 0.21 0.08 -0.01 -0.07 0.02 23 6 -0.03 0.04 0.10 -0.01 -0.08 0.02 0.00 -0.02 -0.01 24 6 -0.01 0.08 0.03 0.02 0.16 -0.09 0.01 0.02 -0.02 25 6 0.03 -0.01 -0.12 -0.01 0.13 0.01 -0.00 0.01 0.01 26 6 -0.01 0.00 0.03 -0.01 -0.02 0.06 -0.00 -0.00 0.00 27 6 -0.00 -0.03 0.01 0.01 -0.03 -0.03 0.00 0.00 -0.00 28 6 0.02 -0.00 -0.06 0.01 0.03 -0.04 -0.00 -0.00 0.00 29 6 -0.01 0.02 0.02 -0.00 -0.04 0.01 0.00 -0.00 -0.00 30 6 0.00 -0.04 -0.01 -0.00 -0.04 0.02 -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 -0.01 -0.02 0.02 -0.00 0.06 0.02 -0.02 0.07 0.07 33 1 0.02 -0.07 -0.04 -0.00 0.02 -0.02 0.01 -0.04 -0.03 34 1 0.07 -0.02 0.10 -0.02 0.02 -0.01 -0.04 -0.01 -0.04 35 1 -0.03 0.03 -0.02 0.04 0.04 0.06 -0.00 0.06 0.02 36 1 -0.05 -0.13 0.08 -0.07 -0.08 0.44 0.12 0.09 -0.49 37 1 0.13 -0.42 -0.50 0.03 -0.21 -0.13 -0.01 0.04 0.06 38 1 -0.07 -0.05 0.33 -0.06 -0.06 0.28 -0.00 -0.00 0.01 39 1 -0.01 -0.00 0.03 0.02 -0.06 -0.06 -0.00 0.00 -0.00 40 1 -0.04 -0.00 0.18 0.03 -0.02 -0.11 0.01 -0.00 -0.03 41 1 -0.02 0.07 0.07 0.05 -0.23 -0.13 0.01 -0.04 -0.03 42 1 -0.27 0.01 0.10 0.12 0.00 -0.06 -0.02 -0.01 -0.08 43 1 0.24 0.08 -0.07 -0.13 -0.05 0.05 0.11 0.06 0.03 88 89 90 A A A Frequencies -- 1316.5168 1321.6641 1331.6248 Red. masses -- 2.7801 1.9950 2.7923 Frc consts -- 2.8390 2.0532 2.9173 IR Inten -- 24.5307 41.3451 191.2390 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 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 -0.02 0.01 0.00 0.04 -0.01 -0.01 0.01 -0.00 -0.01 5 1 0.03 -0.23 -0.02 -0.07 0.46 0.02 -0.01 0.07 0.01 6 7 0.01 0.16 -0.05 0.00 0.02 -0.01 0.00 0.02 -0.02 7 7 0.04 -0.01 -0.18 0.01 -0.00 -0.02 0.01 0.01 -0.02 8 7 0.02 -0.04 -0.08 0.00 -0.00 -0.01 0.01 -0.02 0.01 9 7 0.00 -0.00 -0.02 0.00 0.03 -0.02 -0.06 -0.02 0.21 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.05 -0.16 0.20 -0.01 -0.02 0.03 -0.00 -0.01 0.02 12 6 -0.01 -0.03 0.04 -0.00 -0.01 0.00 -0.00 -0.00 0.01 13 6 -0.00 0.01 0.03 0.02 -0.00 0.01 -0.02 0.01 0.01 14 6 0.04 -0.01 -0.00 -0.08 -0.04 0.04 -0.02 -0.01 0.07 15 6 -0.00 0.01 -0.00 -0.02 -0.05 -0.02 -0.01 -0.02 -0.01 16 6 -0.00 -0.00 -0.01 0.03 0.01 0.03 0.01 -0.01 0.02 17 6 0.00 -0.00 0.00 0.00 0.03 0.00 -0.01 0.04 -0.01 18 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.00 -0.03 -0.01 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 -0.02 0.02 -0.02 -0.00 0.03 -0.00 21 6 -0.01 0.00 0.01 0.01 -0.03 -0.04 0.02 -0.01 -0.07 22 6 -0.01 -0.00 0.03 0.02 0.08 -0.09 0.05 -0.04 -0.19 23 6 0.00 -0.00 -0.00 -0.01 0.06 0.03 0.00 -0.06 -0.01 24 6 0.00 -0.00 -0.01 -0.02 -0.09 0.06 -0.00 0.14 -0.01 25 6 -0.00 0.01 0.00 0.00 -0.13 0.03 0.02 0.05 -0.09 26 6 -0.00 -0.00 0.01 0.01 0.03 -0.04 0.01 -0.00 -0.06 27 6 0.00 -0.00 -0.01 -0.01 0.05 0.03 -0.00 -0.01 0.02 28 6 0.00 0.01 -0.00 -0.00 -0.04 0.02 -0.00 -0.09 0.04 29 6 -0.00 -0.01 0.00 0.01 0.03 -0.04 -0.00 0.02 0.01 30 6 0.00 -0.00 0.00 -0.00 0.04 -0.00 -0.01 0.02 0.02 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 32 1 -0.14 0.55 0.55 -0.02 0.06 0.07 -0.01 0.04 0.04 33 1 -0.05 0.10 0.24 -0.02 0.03 0.06 -0.01 0.02 0.05 34 1 0.01 -0.00 0.01 0.02 0.01 0.03 0.03 -0.01 0.03 35 1 -0.00 -0.03 -0.02 0.04 0.07 0.05 -0.00 0.03 0.04 36 1 0.02 0.02 -0.09 -0.16 -0.12 0.66 -0.08 -0.05 0.30 37 1 0.00 0.00 0.00 0.01 -0.01 -0.06 -0.02 -0.01 0.07 38 1 -0.00 -0.00 0.00 0.05 0.06 -0.25 -0.12 -0.10 0.53 39 1 0.00 -0.00 -0.01 0.02 -0.07 -0.06 -0.09 0.29 0.26 40 1 0.00 -0.00 -0.02 -0.04 -0.00 0.16 0.06 0.07 -0.28 41 1 0.00 -0.02 -0.01 -0.05 0.23 0.15 0.07 -0.28 -0.21 42 1 0.03 0.01 0.02 -0.01 0.01 -0.02 0.08 -0.02 -0.01 43 1 -0.20 0.03 0.21 0.02 -0.02 -0.01 0.15 -0.01 -0.14 91 92 93 A A A Frequencies -- 1340.6352 1351.8956 1361.0863 Red. masses -- 3.1948 4.9231 2.1234 Frc consts -- 3.3831 5.3012 2.3177 IR Inten -- 14.9953 24.8558 29.7453 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 4 8 0.01 -0.00 -0.01 -0.03 0.02 -0.01 0.00 0.01 -0.00 5 1 -0.01 0.07 0.01 0.05 -0.36 -0.05 -0.00 0.02 -0.00 6 7 0.00 0.01 -0.01 -0.02 -0.03 0.07 -0.03 -0.03 0.11 7 7 0.00 0.00 -0.01 -0.01 -0.03 0.04 -0.01 -0.05 0.03 8 7 0.00 -0.01 0.01 0.01 0.06 -0.09 0.02 0.06 -0.14 9 7 -0.03 0.01 0.12 0.01 0.00 -0.02 -0.01 0.02 0.02 10 7 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.01 0.01 -0.00 0.02 0.00 -0.01 0.04 0.02 12 6 -0.00 -0.00 0.01 0.02 0.00 -0.06 0.03 0.02 -0.10 13 6 -0.01 0.00 0.00 0.02 -0.02 0.01 0.04 -0.01 0.02 14 6 -0.02 -0.00 0.04 0.07 0.05 0.02 0.00 -0.06 0.04 15 6 -0.01 -0.03 -0.01 -0.02 -0.24 -0.01 -0.00 0.06 -0.01 16 6 0.01 -0.00 0.01 0.08 -0.06 0.10 -0.02 0.02 -0.02 17 6 -0.01 0.03 -0.01 -0.10 0.27 -0.12 0.03 -0.07 0.04 18 6 -0.00 -0.02 -0.00 -0.02 -0.18 -0.02 0.01 0.04 0.01 19 6 0.01 -0.00 0.01 0.09 -0.04 0.10 -0.03 0.01 -0.03 20 6 -0.00 0.02 -0.00 -0.03 0.28 -0.06 0.00 -0.07 0.01 21 6 0.02 0.00 -0.05 -0.01 -0.01 0.01 0.01 0.01 -0.03 22 6 0.03 -0.03 -0.10 -0.01 -0.00 0.03 0.01 -0.00 -0.04 23 6 0.01 -0.03 -0.02 -0.00 0.01 -0.00 0.00 0.01 -0.01 24 6 0.00 0.04 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 0.02 25 6 0.01 0.10 -0.05 -0.00 0.00 0.01 0.00 0.04 -0.03 26 6 -0.02 -0.05 0.11 -0.00 0.00 0.00 -0.00 -0.00 0.01 27 6 0.01 -0.10 -0.01 0.00 0.00 -0.01 0.01 -0.03 -0.02 28 6 -0.00 0.28 -0.09 0.00 -0.01 0.00 0.00 0.02 -0.01 29 6 -0.02 -0.05 0.08 -0.00 -0.00 0.00 -0.01 -0.00 0.03 30 6 0.03 -0.13 -0.08 -0.00 0.00 0.00 0.00 -0.02 -0.01 31 6 0.00 -0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.01 0.02 0.02 0.01 -0.04 -0.02 0.01 -0.04 -0.01 33 1 -0.01 0.01 0.03 0.03 -0.03 -0.12 0.03 0.01 -0.13 34 1 0.02 -0.00 0.02 0.21 -0.08 0.24 -0.04 0.03 -0.05 35 1 0.00 0.02 0.02 0.05 -0.04 0.04 0.00 0.03 0.00 36 1 -0.05 -0.03 0.19 0.06 0.01 -0.16 -0.07 -0.03 0.25 37 1 -0.03 0.08 0.13 0.00 -0.00 -0.01 -0.00 0.02 0.01 38 1 0.07 0.01 -0.32 -0.00 0.00 0.01 -0.02 -0.02 0.09 39 1 0.08 -0.38 -0.22 -0.00 0.02 0.01 -0.02 0.08 0.07 40 1 -0.11 -0.13 0.50 0.01 0.01 -0.04 0.02 0.02 -0.08 41 1 -0.07 0.25 0.23 0.01 -0.02 -0.02 0.01 -0.05 -0.04 42 1 0.04 -0.01 -0.00 -0.01 0.00 -0.10 0.06 0.02 -0.21 43 1 0.11 -0.01 -0.10 -0.39 0.08 0.43 -0.60 0.06 0.61 94 95 96 A A A Frequencies -- 1366.1348 1379.5460 1410.3713 Red. masses -- 3.0753 1.5766 3.6656 Frc consts -- 3.3817 1.7679 4.2960 IR Inten -- 234.7665 13.2641 10.6012 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 -0.00 -0.00 -0.01 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 8 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 5 1 0.03 -0.20 -0.00 0.02 -0.11 -0.01 0.01 -0.04 -0.00 6 7 -0.01 -0.02 0.05 -0.01 -0.01 0.04 0.04 0.04 -0.15 7 7 -0.00 -0.01 0.02 -0.00 0.00 0.01 -0.04 0.09 0.16 8 7 0.02 0.02 -0.07 0.04 0.01 -0.07 -0.00 0.14 -0.03 9 7 -0.02 -0.09 0.09 0.01 0.02 -0.03 -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 0.01 0.01 -0.00 0.00 0.01 0.05 -0.18 -0.19 12 6 0.01 0.01 -0.03 0.00 0.01 -0.01 -0.05 -0.09 0.24 13 6 -0.04 0.00 0.04 -0.13 0.01 0.11 0.02 -0.04 -0.01 14 6 0.04 -0.02 -0.02 0.02 -0.02 -0.04 0.02 -0.01 0.02 15 6 0.00 0.04 0.00 -0.02 -0.02 -0.01 -0.02 -0.01 -0.03 16 6 -0.02 -0.01 -0.02 0.01 0.02 0.01 0.01 0.02 0.01 17 6 0.01 -0.01 0.01 0.01 0.00 0.02 0.02 -0.01 0.02 18 6 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 19 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.02 -0.00 20 6 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.01 21 6 -0.02 -0.01 0.05 0.00 -0.00 0.01 -0.00 -0.00 -0.00 22 6 0.01 0.01 -0.05 -0.00 0.01 0.01 0.00 0.00 -0.01 23 6 -0.00 -0.09 0.01 -0.00 0.02 0.00 0.00 -0.00 -0.00 24 6 0.02 0.22 -0.10 -0.00 -0.05 0.02 0.00 0.00 -0.00 25 6 -0.01 -0.15 0.07 0.00 0.02 -0.01 0.00 0.00 -0.00 26 6 0.02 0.00 -0.06 -0.00 0.00 0.01 0.00 -0.00 -0.00 27 6 -0.03 0.11 0.09 0.01 -0.02 -0.02 -0.00 0.00 0.00 28 6 -0.00 -0.03 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 0.03 0.02 -0.14 -0.01 -0.00 0.03 0.00 -0.00 -0.00 30 6 -0.01 0.04 0.04 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 0.01 0.01 -0.02 0.07 0.04 -0.02 0.39 0.05 33 1 0.02 -0.02 -0.10 0.03 -0.05 -0.10 0.07 -0.45 -0.27 34 1 0.01 -0.01 0.01 0.01 0.02 0.01 -0.02 0.03 -0.03 35 1 -0.02 -0.02 -0.01 0.03 0.05 0.02 0.02 0.08 0.03 36 1 0.05 0.02 -0.20 -0.02 -0.01 0.06 -0.01 -0.01 0.04 37 1 -0.01 -0.07 0.05 0.00 0.01 -0.02 -0.00 0.00 0.00 38 1 0.06 0.04 -0.28 -0.01 0.00 0.02 -0.00 -0.00 0.00 39 1 0.10 -0.36 -0.28 -0.02 0.07 0.05 0.00 -0.00 -0.00 40 1 -0.10 -0.09 0.44 0.02 0.02 -0.08 -0.00 -0.00 0.01 41 1 -0.06 0.20 0.17 0.01 -0.02 -0.02 -0.00 -0.00 0.00 42 1 0.27 -0.04 -0.19 0.66 -0.11 -0.37 0.14 -0.03 -0.38 43 1 -0.03 0.06 0.09 0.47 0.12 -0.27 -0.29 0.02 0.29 97 98 99 A A A Frequencies -- 1412.0103 1454.7623 1458.1140 Red. masses -- 3.6245 3.1407 2.5901 Frc consts -- 4.2576 3.9162 3.2445 IR Inten -- 58.5794 11.6402 150.1651 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.02 0.00 -0.03 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 3 9 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 4 8 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 1 0.01 -0.11 0.01 0.00 -0.02 -0.00 0.00 0.01 -0.02 6 7 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.03 -0.04 7 7 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.05 -0.04 8 7 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.04 0.14 0.11 9 7 0.00 -0.01 -0.00 -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 -0.01 0.02 0.02 0.00 0.00 -0.00 -0.01 0.04 0.03 12 6 0.01 0.00 -0.03 -0.00 0.00 0.00 0.01 -0.11 -0.04 13 6 0.00 -0.01 -0.02 0.00 -0.00 -0.01 -0.02 -0.06 -0.09 14 6 0.05 0.04 0.03 0.01 0.01 -0.00 -0.00 0.00 0.00 15 6 -0.16 -0.06 -0.16 -0.01 -0.00 -0.01 0.00 -0.08 0.00 16 6 0.09 0.11 0.11 -0.01 0.00 -0.01 -0.06 0.02 -0.07 17 6 0.10 -0.05 0.11 0.01 0.00 0.01 0.07 0.05 0.08 18 6 -0.14 -0.16 -0.16 -0.00 -0.01 -0.00 0.04 -0.01 0.04 19 6 0.06 0.13 0.06 -0.01 0.00 -0.01 -0.10 -0.00 -0.11 20 6 0.07 -0.08 0.09 0.01 0.00 0.01 0.06 0.02 0.06 21 6 0.00 0.00 -0.01 -0.02 -0.02 0.04 -0.00 -0.00 0.01 22 6 -0.01 -0.01 0.03 0.01 0.01 -0.05 0.00 -0.00 -0.01 23 6 0.00 -0.01 -0.00 -0.01 0.00 0.03 -0.00 0.02 0.01 24 6 0.00 0.02 -0.01 0.02 0.07 -0.10 0.01 -0.02 -0.02 25 6 -0.00 -0.00 0.00 -0.01 -0.11 0.07 -0.00 0.01 0.00 26 6 0.00 -0.00 -0.01 -0.05 0.07 0.18 0.00 -0.01 -0.00 27 6 -0.00 0.01 0.01 0.04 -0.02 -0.17 -0.00 0.01 0.01 28 6 -0.00 -0.00 0.00 -0.00 -0.12 0.04 0.00 0.01 -0.01 29 6 0.00 -0.00 -0.01 -0.04 0.08 0.14 0.00 -0.01 -0.01 30 6 -0.00 0.00 0.01 0.04 -0.04 -0.17 -0.00 0.01 0.02 31 6 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 32 1 0.00 -0.06 -0.01 0.00 -0.00 -0.00 0.02 -0.17 -0.06 33 1 -0.01 0.06 0.05 0.00 0.00 0.00 -0.05 0.03 0.21 34 1 -0.25 0.15 -0.34 0.02 0.00 0.03 0.22 0.01 0.29 35 1 0.11 0.66 0.23 0.01 0.03 0.02 0.10 0.11 0.08 36 1 0.01 0.01 -0.07 0.03 -0.00 -0.11 0.01 0.00 -0.04 37 1 -0.00 -0.00 0.01 0.02 -0.07 -0.06 0.01 -0.01 -0.04 38 1 -0.00 -0.01 0.00 0.10 0.19 -0.46 -0.00 -0.01 0.01 39 1 0.01 -0.03 -0.02 -0.06 0.36 0.11 0.01 -0.04 -0.03 40 1 -0.01 -0.01 0.03 0.08 0.19 -0.38 0.00 -0.01 0.00 41 1 0.00 -0.01 -0.00 -0.07 0.40 0.15 0.01 -0.04 -0.02 42 1 -0.08 -0.01 0.15 -0.02 -0.01 0.05 0.39 -0.20 0.23 43 1 0.03 0.06 0.02 -0.01 0.03 0.03 0.10 0.51 0.33 100 101 102 A A A Frequencies -- 1468.8913 1474.7096 1488.0470 Red. masses -- 3.3298 4.4272 1.4049 Frc consts -- 4.2330 5.6727 1.8328 IR Inten -- 136.3743 498.2196 1.3499 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 2 9 0.02 0.03 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 0.00 -0.01 0.04 0.00 -0.01 -0.00 -0.00 0.03 0.01 6 7 0.01 0.02 -0.04 -0.00 -0.00 0.00 -0.01 -0.01 0.02 7 7 0.01 -0.05 -0.04 -0.00 0.00 0.00 -0.01 0.04 0.04 8 7 -0.03 0.15 0.10 0.00 -0.01 -0.01 0.01 -0.09 -0.07 9 7 0.01 -0.00 -0.02 0.04 0.02 -0.15 -0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 11 6 -0.01 0.04 0.03 0.00 -0.00 -0.00 0.01 -0.04 -0.04 12 6 0.01 -0.11 -0.03 -0.00 0.01 0.00 -0.01 0.07 0.02 13 6 -0.02 -0.05 -0.05 0.00 0.00 -0.00 -0.02 -0.00 -0.06 14 6 -0.00 -0.05 -0.02 -0.00 -0.00 -0.00 -0.02 0.00 0.00 15 6 0.00 0.11 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 16 6 0.08 -0.03 0.10 -0.03 -0.01 -0.04 0.01 -0.00 0.01 17 6 -0.10 -0.09 -0.11 0.03 0.05 0.03 -0.01 -0.02 -0.02 18 6 -0.04 0.04 -0.04 0.01 -0.02 0.01 0.00 0.01 0.00 19 6 0.13 -0.02 0.15 -0.04 0.00 -0.04 0.01 -0.00 0.01 20 6 -0.10 -0.03 -0.11 0.03 0.00 0.04 -0.02 -0.00 -0.02 21 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 22 6 -0.01 0.00 0.02 -0.01 0.01 0.05 0.00 0.00 -0.01 23 6 0.01 -0.03 -0.02 0.04 -0.21 -0.15 -0.00 0.00 0.00 24 6 -0.01 0.04 0.04 -0.09 0.18 0.33 -0.00 -0.01 0.00 25 6 0.00 -0.02 -0.01 0.02 -0.06 -0.06 0.00 0.00 -0.00 26 6 -0.00 0.01 0.00 0.01 0.04 -0.06 0.00 -0.00 -0.00 27 6 0.00 -0.01 -0.01 0.01 -0.06 -0.02 -0.00 -0.00 0.00 28 6 -0.00 -0.01 0.01 -0.02 -0.01 0.08 -0.00 0.00 -0.00 29 6 -0.00 0.02 0.01 -0.00 0.08 -0.01 0.00 -0.00 -0.00 30 6 0.01 -0.02 -0.02 0.03 -0.10 -0.09 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 32 1 0.02 -0.16 -0.05 -0.00 0.01 0.00 -0.01 0.13 0.03 33 1 -0.05 0.01 0.19 0.00 -0.00 -0.02 0.03 -0.01 -0.12 34 1 -0.29 -0.02 -0.39 0.10 -0.01 0.14 -0.04 0.00 -0.05 35 1 -0.14 -0.19 -0.13 0.04 0.07 0.05 -0.02 -0.04 -0.02 36 1 -0.03 -0.00 0.15 0.00 0.01 -0.01 0.01 -0.00 -0.01 37 1 -0.02 0.02 0.07 -0.12 0.22 0.47 0.00 0.00 0.00 38 1 -0.00 0.01 -0.01 -0.04 0.02 0.15 -0.00 -0.00 0.01 39 1 -0.01 0.05 0.04 -0.08 0.26 0.24 -0.00 -0.00 0.00 40 1 -0.01 0.02 0.02 -0.06 0.05 0.24 -0.00 -0.00 0.00 41 1 -0.01 0.07 0.04 -0.07 0.30 0.22 0.00 -0.00 -0.00 42 1 0.43 -0.16 -0.06 -0.00 -0.00 0.05 0.20 -0.15 0.71 43 1 0.05 0.32 0.23 -0.00 0.02 0.01 0.16 0.52 0.26 103 104 105 A A A Frequencies -- 1541.4695 1555.2325 1557.9549 Red. masses -- 4.8779 7.5834 3.2163 Frc consts -- 6.8290 10.8070 4.5995 IR Inten -- 44.0704 692.3498 116.9200 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 0.01 0.00 -0.01 -0.02 -0.01 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 -0.01 0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 5 1 0.01 -0.06 0.01 0.00 0.01 0.01 -0.00 0.01 -0.01 6 7 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.01 0.01 0.04 7 7 0.00 -0.02 -0.02 -0.00 0.02 0.01 -0.00 0.02 0.02 8 7 -0.00 0.01 0.01 -0.00 0.00 0.02 -0.00 -0.00 0.02 9 7 -0.00 0.05 0.00 -0.00 0.02 0.01 -0.01 -0.02 0.02 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.03 11 6 -0.01 0.03 0.02 0.01 -0.03 -0.03 0.01 -0.05 -0.03 12 6 -0.01 -0.00 0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.05 13 6 0.02 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 14 6 0.05 0.01 -0.06 0.00 -0.04 -0.05 -0.01 0.01 0.02 15 6 -0.04 -0.07 -0.04 0.11 0.36 0.11 -0.01 -0.05 -0.01 16 6 0.01 0.05 0.01 -0.06 -0.19 -0.07 0.01 0.02 0.01 17 6 0.02 -0.12 0.02 -0.01 0.36 -0.03 -0.00 -0.04 -0.00 18 6 0.00 0.08 0.00 -0.07 -0.31 -0.09 0.01 0.04 0.02 19 6 0.02 -0.03 0.02 0.03 0.10 0.04 -0.01 -0.01 -0.01 20 6 -0.01 0.07 -0.02 -0.01 -0.27 0.03 0.00 0.03 -0.00 21 6 -0.10 -0.11 0.33 -0.04 -0.03 0.11 0.04 0.03 -0.11 22 6 0.09 0.09 -0.31 0.03 0.03 -0.10 -0.03 -0.03 0.11 23 6 -0.01 0.04 0.02 -0.01 0.05 0.04 -0.01 0.03 0.02 24 6 -0.02 -0.12 0.06 0.01 -0.09 -0.04 0.04 -0.02 -0.14 25 6 -0.02 0.02 0.06 -0.02 0.03 0.08 -0.04 0.09 0.16 26 6 0.02 0.04 -0.10 0.01 0.03 -0.06 0.02 0.04 -0.08 27 6 0.01 -0.09 -0.01 0.01 -0.06 -0.02 0.02 -0.10 -0.06 28 6 -0.02 0.07 0.05 -0.02 0.04 0.05 -0.04 0.01 0.15 29 6 0.01 0.01 -0.05 0.01 0.01 -0.05 0.03 0.07 -0.15 30 6 0.01 -0.05 -0.01 0.01 -0.04 -0.01 0.02 -0.13 -0.03 31 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 32 1 0.01 -0.09 -0.03 -0.01 0.08 0.02 -0.01 0.12 0.04 33 1 0.01 -0.04 -0.03 -0.01 0.05 0.05 -0.02 0.07 0.08 34 1 -0.04 0.06 -0.07 0.08 -0.22 0.16 -0.01 0.03 -0.02 35 1 -0.05 -0.05 -0.06 0.09 0.26 0.23 -0.00 -0.04 -0.03 36 1 0.17 -0.02 -0.55 0.02 -0.00 -0.10 -0.05 0.01 0.16 37 1 -0.00 0.04 0.02 0.02 -0.02 -0.07 0.03 -0.07 -0.13 38 1 -0.07 -0.03 0.33 -0.05 -0.02 0.24 -0.09 -0.02 0.40 39 1 -0.06 0.15 0.19 -0.04 0.12 0.14 -0.08 0.29 0.25 40 1 -0.05 -0.03 0.21 -0.04 -0.02 0.17 -0.11 -0.02 0.45 41 1 -0.04 0.13 0.13 -0.03 0.10 0.11 -0.10 0.29 0.31 42 1 -0.07 0.02 -0.04 0.08 -0.02 0.03 -0.01 0.00 -0.01 43 1 -0.06 -0.05 0.01 -0.01 0.06 0.04 0.03 -0.02 -0.04 106 107 108 A A A Frequencies -- 1561.0864 1606.7374 1632.6164 Red. masses -- 4.0499 6.5572 7.8654 Frc consts -- 5.8150 9.9738 12.3520 IR Inten -- 78.3407 0.5859 166.7937 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 6 7 0.04 -0.06 -0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.11 -0.08 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.02 -0.13 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.01 0.01 -0.00 0.03 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.05 0.22 0.17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.07 0.09 0.28 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.01 0.02 0.00 -0.00 -0.00 0.01 -0.00 0.00 14 6 -0.01 0.00 0.02 0.00 -0.00 -0.01 0.02 0.01 -0.02 15 6 0.01 0.02 0.01 0.00 0.01 0.00 -0.13 0.02 -0.13 16 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.26 -0.06 0.32 17 6 -0.00 0.03 -0.01 0.00 0.00 0.00 -0.20 0.14 -0.24 18 6 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.15 0.07 0.17 19 6 -0.00 0.01 -0.01 0.01 0.00 0.01 -0.25 0.03 -0.29 20 6 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.15 -0.18 0.19 21 6 0.02 0.01 -0.05 -0.01 -0.01 0.05 -0.01 -0.01 0.04 22 6 -0.01 -0.01 0.05 0.02 0.01 -0.06 0.01 0.00 -0.02 23 6 -0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 24 6 0.01 -0.00 -0.04 -0.01 -0.09 0.05 -0.00 0.01 0.01 25 6 -0.01 0.02 0.04 0.01 0.34 -0.15 0.00 -0.00 -0.01 26 6 0.00 0.01 -0.02 -0.03 -0.19 0.17 -0.00 -0.00 0.01 27 6 0.01 -0.02 -0.01 -0.03 0.26 0.04 0.00 0.00 -0.00 28 6 -0.01 -0.00 0.04 0.00 -0.32 0.09 -0.00 -0.00 0.00 29 6 0.01 0.02 -0.04 0.02 0.16 -0.14 0.00 0.00 -0.00 30 6 0.00 -0.03 -0.01 0.02 -0.23 -0.02 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 0.06 -0.56 -0.17 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.10 -0.37 -0.41 -0.00 0.00 0.00 -0.00 0.00 0.01 34 1 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.33 -0.05 -0.42 35 1 0.01 0.01 0.01 -0.00 0.01 0.00 0.02 -0.27 0.04 36 1 -0.03 0.00 0.08 0.02 -0.00 -0.07 0.01 0.01 -0.11 37 1 0.01 -0.02 -0.04 -0.01 0.07 0.05 -0.00 0.01 0.02 38 1 -0.02 -0.01 0.08 0.10 -0.12 -0.37 0.00 0.00 -0.01 39 1 -0.02 0.06 0.05 0.10 -0.20 -0.35 0.00 0.00 -0.00 40 1 -0.02 -0.00 0.10 -0.07 0.11 0.24 -0.00 -0.00 0.00 41 1 -0.02 0.06 0.07 -0.07 0.08 0.25 -0.00 -0.00 0.00 42 1 0.03 -0.03 0.08 -0.00 0.00 -0.00 -0.06 0.02 -0.02 43 1 -0.04 0.09 0.14 -0.00 -0.00 0.00 -0.00 -0.03 -0.01 109 110 111 A A A Frequencies -- 1661.3512 2344.5323 3099.1968 Red. masses -- 5.6707 12.6827 1.0661 Frc consts -- 9.2216 41.0748 6.0334 IR Inten -- 32.9642 126.1903 9.1676 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 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 -0.00 -0.02 -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 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.19 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.07 0.02 0.29 -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 -0.10 -0.00 0.00 0.00 29 6 0.07 -0.03 -0.29 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.07 0.16 0.24 -0.00 0.00 0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.01 -0.20 0.28 0.73 0.00 -0.00 -0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.08 0.14 -0.37 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.33 0.14 0.00 0.01 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.34 -0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.06 -0.34 -0.14 -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 0.08 0.36 0.04 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.48 -0.52 0.59 112 113 114 A A A Frequencies -- 3163.5693 3194.9125 3208.4308 Red. masses -- 1.0885 1.1010 1.0883 Frc consts -- 6.4188 6.6218 6.6004 IR Inten -- 114.6191 0.5854 7.4760 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 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.03 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 0.64 -0.48 0.59 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.00 -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 -0.05 0.03 38 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.10 0.83 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.33 0.39 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.06 0.01 41 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 42 1 -0.00 -0.00 -0.00 0.22 0.90 0.12 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.18 0.19 -0.22 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3216.9405 3224.3789 3233.4566 Red. masses -- 1.0903 1.0955 1.0890 Frc consts -- 6.6478 6.7106 6.7083 IR Inten -- 2.6842 9.5424 13.1606 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 0.05 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 -0.07 -0.01 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.01 0.05 0.01 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.01 0.05 -0.06 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 -0.08 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 0.00 0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.58 -0.02 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.80 0.09 37 1 0.00 0.00 -0.00 0.01 0.04 -0.02 -0.00 -0.01 0.00 38 1 0.00 -0.04 -0.01 0.06 -0.51 -0.07 0.00 -0.00 -0.00 39 1 0.01 0.03 -0.04 -0.11 -0.54 0.64 -0.00 -0.00 0.00 40 1 -0.10 0.91 0.13 0.00 -0.00 -0.00 0.00 -0.01 -0.00 41 1 -0.05 -0.24 0.28 -0.01 -0.04 0.05 -0.00 -0.01 0.02 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 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 -- 3233.6887 3235.1542 3268.8701 Red. masses -- 1.0896 1.0941 1.0967 Frc consts -- 6.7129 6.7470 6.9046 IR Inten -- 0.0824 1.1255 5.2685 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 0.02 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 -0.07 -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 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.21 -0.42 0.87 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.09 0.05 34 1 0.01 0.81 0.02 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 0.58 0.07 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.00 -0.00 -0.00 -0.00 0.03 0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.00 0.01 0.03 -0.04 0.00 0.00 -0.00 40 1 0.00 -0.00 -0.00 0.04 -0.36 -0.06 0.00 -0.00 -0.00 41 1 -0.00 -0.01 0.01 -0.12 -0.59 0.70 -0.00 -0.00 0.00 42 1 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3275.2237 3287.3614 3785.1317 Red. masses -- 1.0933 1.0991 1.0662 Frc consts -- 6.9100 6.9984 9.0003 IR Inten -- 12.7334 0.5020 33.9344 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 0.03 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.02 -0.04 0.09 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.11 0.84 -0.52 -0.00 -0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.14 0.80 -0.57 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 0.07 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 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 -- 5819.22395******************** X -0.20708 -0.68003 0.70334 Y 0.01580 0.71650 0.69741 Z 0.97820 -0.15553 0.13762 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01488 0.00277 0.00262 Rotational constants (GHZ): 0.31013 0.05776 0.05461 Zero-point vibrational energy 795117.5 (Joules/Mol) 190.03764 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.30 24.17 40.21 46.19 60.26 (Kelvin) 64.18 82.29 89.91 124.69 151.25 186.38 200.62 221.62 235.84 250.41 275.90 318.00 343.62 392.38 406.95 417.96 448.96 492.04 508.50 529.63 562.92 574.34 587.52 639.81 645.63 659.60 687.08 692.55 772.71 776.37 795.70 811.82 813.94 829.97 843.38 858.29 908.48 934.06 947.39 950.95 966.14 995.19 995.93 1061.76 1067.99 1104.68 1129.32 1131.00 1167.03 1214.57 1218.02 1226.35 1230.38 1242.55 1256.37 1272.84 1283.99 1291.77 1328.13 1345.59 1398.29 1399.51 1427.33 1438.50 1469.69 1478.60 1488.25 1489.12 1570.97 1650.40 1670.30 1679.61 1705.94 1738.07 1740.85 1769.61 1776.52 1784.18 1790.46 1807.33 1828.81 1871.99 1894.17 1901.58 1915.91 1928.88 1945.08 1958.30 1965.56 1984.86 2029.21 2031.57 2093.08 2097.90 2113.41 2121.78 2140.97 2217.83 2237.63 2241.55 2246.06 2311.74 2348.97 2390.31 3373.26 4459.05 4551.67 4596.77 4616.22 4628.46 4639.16 4652.22 4652.56 4654.67 4703.17 4712.32 4729.78 5445.96 Zero-point correction= 0.302844 (Hartree/Particle) Thermal correction to Energy= 0.328039 Thermal correction to Enthalpy= 0.328983 Thermal correction to Gibbs Free Energy= 0.243572 Sum of electronic and zero-point Energies= -1754.435869 Sum of electronic and thermal Energies= -1754.410674 Sum of electronic and thermal Enthalpies= -1754.409730 Sum of electronic and thermal Free Energies= -1754.495141 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.848 96.186 179.763 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.039 Vibrational 204.070 90.224 98.721 Vibration 1 0.593 1.986 7.232 Vibration 2 0.593 1.986 6.980 Vibration 3 0.593 1.984 5.970 Vibration 4 0.594 1.983 5.695 Vibration 5 0.595 1.980 5.168 Vibration 6 0.595 1.980 5.043 Vibration 7 0.596 1.975 4.552 Vibration 8 0.597 1.972 4.377 Vibration 9 0.601 1.958 3.734 Vibration 10 0.605 1.945 3.357 Vibration 11 0.612 1.924 2.953 Vibration 12 0.615 1.914 2.812 Vibration 13 0.620 1.898 2.622 Vibration 14 0.623 1.887 2.504 Vibration 15 0.627 1.874 2.391 Vibration 16 0.634 1.851 2.211 Vibration 17 0.648 1.809 1.951 Vibration 18 0.657 1.781 1.812 Vibration 19 0.676 1.724 1.579 Vibration 20 0.682 1.705 1.516 Vibration 21 0.686 1.691 1.471 Vibration 22 0.700 1.651 1.351 Vibration 23 0.721 1.592 1.203 Vibration 24 0.730 1.568 1.151 Vibration 25 0.741 1.538 1.088 Vibration 26 0.759 1.489 0.995 Vibration 27 0.765 1.472 0.966 Vibration 28 0.773 1.452 0.932 Vibration 29 0.804 1.373 0.812 Vibration 30 0.808 1.364 0.800 Vibration 31 0.816 1.342 0.771 Vibration 32 0.834 1.300 0.717 Vibration 33 0.838 1.291 0.706 Vibration 34 0.892 1.168 0.572 Vibration 35 0.895 1.162 0.566 Vibration 36 0.908 1.133 0.538 Vibration 37 0.920 1.109 0.515 Vibration 38 0.922 1.105 0.513 Vibration 39 0.933 1.081 0.491 Vibration 40 0.943 1.061 0.474 Vibration 41 0.954 1.039 0.456 Q Log10(Q) Ln(Q) Total Bot 0.922146-112 -112.035200 -257.970582 Total V=0 0.183384D+28 27.263362 62.776211 Vib (Bot) 0.978554-128 -128.009415 -294.752571 Vib (Bot) 1 0.139973D+02 1.146045 2.638866 Vib (Bot) 2 0.123316D+02 1.091019 2.512164 Vib (Bot) 3 0.740886D+01 0.869751 2.002676 Vib (Bot) 4 0.644810D+01 0.809432 1.863786 Vib (Bot) 5 0.493929D+01 0.693665 1.597222 Vib (Bot) 6 0.463628D+01 0.666169 1.533911 Vib (Bot) 7 0.361157D+01 0.557696 1.284143 Vib (Bot) 8 0.330344D+01 0.518966 1.194964 Vib (Bot) 9 0.237379D+01 0.375441 0.864486 Vib (Bot) 10 0.195026D+01 0.290093 0.667963 Vib (Bot) 11 0.157393D+01 0.196984 0.453573 Vib (Bot) 12 0.145845D+01 0.163891 0.377374 Vib (Bot) 13 0.131484D+01 0.118872 0.273712 Vib (Bot) 14 0.123185D+01 0.090559 0.208519 Vib (Bot) 15 0.115634D+01 0.063087 0.145264 Vib (Bot) 16 0.104301D+01 0.018289 0.042111 Vib (Bot) 17 0.894563D+00 -0.048389 -0.111419 Vib (Bot) 18 0.821442D+00 -0.085423 -0.196694 Vib (Bot) 19 0.707665D+00 -0.150172 -0.345784 Vib (Bot) 20 0.678728D+00 -0.168304 -0.387535 Vib (Bot) 21 0.658126D+00 -0.181691 -0.418359 Vib (Bot) 22 0.605258D+00 -0.218059 -0.502100 Vib (Bot) 23 0.542283D+00 -0.265774 -0.611967 Vib (Bot) 24 0.520874D+00 -0.283268 -0.652248 Vib (Bot) 25 0.495207D+00 -0.305213 -0.702780 Vib (Bot) 26 0.458456D+00 -0.338702 -0.779891 Vib (Bot) 27 0.446763D+00 -0.349922 -0.805726 Vib (Bot) 28 0.433799D+00 -0.362711 -0.835173 Vib (Bot) 29 0.387288D+00 -0.411966 -0.948588 Vib (Bot) 30 0.382548D+00 -0.417314 -0.960901 Vib (Bot) 31 0.371488D+00 -0.430055 -0.990238 Vib (Bot) 32 0.350961D+00 -0.454741 -1.047081 Vib (Bot) 33 0.347051D+00 -0.459606 -1.058282 Vib (Bot) 34 0.295820D+00 -0.528972 -1.218003 Vib (Bot) 35 0.293723D+00 -0.532063 -1.225120 Vib (Bot) 36 0.282936D+00 -0.548312 -1.262534 Vib (Bot) 37 0.274315D+00 -0.561751 -1.293480 Vib (Bot) 38 0.273203D+00 -0.563514 -1.297539 Vib (Bot) 39 0.264990D+00 -0.576770 -1.328062 Vib (Bot) 40 0.258348D+00 -0.587795 -1.353447 Vib (Bot) 41 0.251196D+00 -0.599987 -1.381520 Vib (V=0) 0.194602D+12 11.289147 25.994222 Vib (V=0) 1 0.145063D+02 1.161555 2.674580 Vib (V=0) 2 0.128417D+02 1.108623 2.552699 Vib (V=0) 3 0.792571D+01 0.899038 2.070112 Vib (V=0) 4 0.696746D+01 0.843074 1.941251 Vib (V=0) 5 0.546454D+01 0.737553 1.698279 Vib (V=0) 6 0.516316D+01 0.712916 1.641549 Vib (V=0) 7 0.414602D+01 0.617631 1.422148 Vib (V=0) 8 0.384106D+01 0.584452 1.345750 Vib (V=0) 9 0.292587D+01 0.466255 1.073593 Vib (V=0) 10 0.251333D+01 0.400250 0.921610 Vib (V=0) 11 0.215144D+01 0.332729 0.766136 Vib (V=0) 12 0.204178D+01 0.310008 0.713820 Vib (V=0) 13 0.190670D+01 0.280281 0.645372 Vib (V=0) 14 0.182946D+01 0.262323 0.604020 Vib (V=0) 15 0.175981D+01 0.245467 0.565209 Vib (V=0) 16 0.165666D+01 0.219234 0.504806 Vib (V=0) 17 0.152481D+01 0.183217 0.421872 Vib (V=0) 18 0.146165D+01 0.164843 0.379565 Vib (V=0) 19 0.136648D+01 0.135604 0.312239 Vib (V=0) 20 0.134301D+01 0.128080 0.294916 Vib (V=0) 21 0.132652D+01 0.122713 0.282557 Vib (V=0) 22 0.128507D+01 0.108927 0.250814 Vib (V=0) 23 0.123761D+01 0.092584 0.213183 Vib (V=0) 24 0.122202D+01 0.087077 0.200503 Vib (V=0) 25 0.120373D+01 0.080528 0.185422 Vib (V=0) 26 0.117837D+01 0.071281 0.164130 Vib (V=0) 27 0.117052D+01 0.068379 0.157448 Vib (V=0) 28 0.116195D+01 0.065189 0.150102 Vib (V=0) 29 0.113245D+01 0.054019 0.124383 Vib (V=0) 30 0.112956D+01 0.052908 0.121826 Vib (V=0) 31 0.112290D+01 0.050341 0.115914 Vib (V=0) 32 0.111088D+01 0.045667 0.105152 Vib (V=0) 33 0.110864D+01 0.044791 0.103136 Vib (V=0) 34 0.108096D+01 0.033808 0.077846 Vib (V=0) 35 0.107989D+01 0.033380 0.076860 Vib (V=0) 36 0.107450D+01 0.031207 0.071858 Vib (V=0) 37 0.107031D+01 0.029508 0.067944 Vib (V=0) 38 0.106977D+01 0.029291 0.067446 Vib (V=0) 39 0.106588D+01 0.027708 0.063801 Vib (V=0) 40 0.106280D+01 0.026452 0.060907 Vib (V=0) 41 0.105955D+01 0.025123 0.057847 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.277468D+08 7.443213 17.138630 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000121 -0.000000054 -0.000000027 2 9 -0.000000548 0.000000261 0.000000268 3 9 -0.000000224 0.000000190 0.000000116 4 8 -0.000000099 0.000000083 -0.000000161 5 1 -0.000000183 0.000000101 -0.000000058 6 7 -0.000000532 0.000000423 -0.000000424 7 7 -0.000000429 0.000000350 -0.000000282 8 7 -0.000000366 0.000000291 -0.000000262 9 7 0.000000181 -0.000000179 0.000000113 10 7 0.000000899 -0.000000587 0.000000297 11 6 -0.000000555 0.000000348 -0.000000314 12 6 -0.000000319 0.000000262 -0.000000426 13 6 -0.000000233 0.000000167 -0.000000236 14 6 -0.000000170 0.000000155 -0.000000110 15 6 -0.000000256 0.000000009 0.000000142 16 6 -0.000000419 0.000000177 0.000000039 17 6 -0.000000505 0.000000229 0.000000186 18 6 -0.000000551 0.000000131 0.000000273 19 6 -0.000000512 0.000000398 0.000000181 20 6 -0.000000360 0.000000144 0.000000124 21 6 -0.000000059 0.000000003 -0.000000038 22 6 0.000000051 -0.000000039 0.000000012 23 6 0.000000302 -0.000000084 -0.000000098 24 6 0.000000306 -0.000000233 -0.000000024 25 6 0.000000444 -0.000000296 0.000000071 26 6 0.000000580 -0.000000322 -0.000000032 27 6 0.000000699 -0.000000492 0.000000071 28 6 0.000000682 -0.000000457 0.000000186 29 6 0.000000557 -0.000000306 0.000000163 30 6 0.000000443 -0.000000326 0.000000138 31 6 0.000000753 -0.000000452 0.000000411 32 1 -0.000000672 0.000000451 -0.000000312 33 1 -0.000000287 0.000000257 -0.000000400 34 1 -0.000000357 0.000000186 0.000000032 35 1 -0.000000609 0.000000249 0.000000401 36 1 -0.000000060 0.000000064 0.000000036 37 1 0.000000413 -0.000000121 -0.000000159 38 1 0.000000585 -0.000000287 -0.000000018 39 1 0.000000783 -0.000000468 0.000000101 40 1 0.000000529 -0.000000346 0.000000322 41 1 0.000000324 -0.000000226 0.000000209 42 1 -0.000000221 0.000000197 -0.000000214 43 1 -0.000000125 0.000000148 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000899 RMS 0.000000334 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000155 RMS 0.000000030 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 --- 0.00074 0.00272 0.00364 0.00505 0.00649 Eigenvalues --- 0.00760 0.01115 0.01322 0.01473 0.01580 Eigenvalues --- 0.01607 0.01646 0.01746 0.01851 0.01867 Eigenvalues --- 0.02002 0.02028 0.02301 0.02307 0.02337 Eigenvalues --- 0.02436 0.02574 0.02654 0.02701 0.02727 Eigenvalues --- 0.02750 0.02879 0.03070 0.03220 0.03437 Eigenvalues --- 0.03707 0.04243 0.04331 0.04617 0.05161 Eigenvalues --- 0.05692 0.05788 0.06319 0.06489 0.07134 Eigenvalues --- 0.07249 0.07708 0.08350 0.09784 0.10699 Eigenvalues --- 0.10957 0.11065 0.11398 0.11439 0.11750 Eigenvalues --- 0.11870 0.11954 0.12046 0.12753 0.12891 Eigenvalues --- 0.13173 0.15039 0.15564 0.15775 0.16047 Eigenvalues --- 0.17533 0.17746 0.17868 0.18272 0.19197 Eigenvalues --- 0.19480 0.19602 0.19842 0.20239 0.21095 Eigenvalues --- 0.21885 0.22478 0.23214 0.23489 0.24908 Eigenvalues --- 0.25994 0.26960 0.27166 0.27555 0.28581 Eigenvalues --- 0.29642 0.31319 0.31478 0.33537 0.33592 Eigenvalues --- 0.34415 0.34804 0.35081 0.35509 0.36107 Eigenvalues --- 0.36301 0.36447 0.36740 0.36849 0.37094 Eigenvalues --- 0.37144 0.37347 0.37386 0.37818 0.38019 Eigenvalues --- 0.38176 0.38494 0.39178 0.40955 0.41904 Eigenvalues --- 0.42295 0.42419 0.43114 0.43788 0.45553 Eigenvalues --- 0.46004 0.46017 0.46797 0.48233 0.49448 Eigenvalues --- 0.50292 0.51526 0.51643 0.51895 0.52952 Eigenvalues --- 0.54817 0.60744 1.24161 Angle between quadratic step and forces= 82.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38752 -0.00000 0.00000 -0.00000 -0.00000 3.38752 R2 3.22063 -0.00000 0.00000 -0.00000 -0.00000 3.22063 R3 2.55563 -0.00000 0.00000 -0.00000 -0.00000 2.55563 R4 2.59919 0.00000 0.00000 0.00000 0.00000 2.59919 R5 1.83088 0.00000 0.00000 0.00000 0.00000 1.83088 R6 2.68544 0.00000 0.00000 0.00000 0.00000 2.68544 R7 2.57975 -0.00000 0.00000 -0.00000 -0.00000 2.57975 R8 2.49922 -0.00000 0.00000 -0.00000 -0.00000 2.49922 R9 2.57700 0.00000 0.00000 0.00000 0.00000 2.57700 R10 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R11 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R12 2.73709 0.00000 0.00000 0.00000 0.00000 2.73709 R13 2.53877 -0.00000 0.00000 -0.00000 -0.00000 2.53877 R14 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54733 R15 2.19885 -0.00000 0.00000 -0.00000 -0.00000 2.19885 R16 2.04325 -0.00000 0.00000 -0.00000 -0.00000 2.04325 R17 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R18 2.94440 0.00000 0.00000 -0.00000 -0.00000 2.94440 R19 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.06515 0.00000 0.00000 0.00000 0.00000 2.06515 R21 2.97779 0.00000 0.00000 -0.00000 -0.00000 2.97779 R22 2.80336 0.00000 0.00000 0.00000 0.00000 2.80336 R23 2.64838 0.00000 0.00000 0.00000 0.00000 2.64838 R24 2.64308 0.00000 0.00000 0.00000 0.00000 2.64308 R25 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R26 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R27 2.64679 -0.00000 0.00000 -0.00000 -0.00000 2.64679 R28 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R29 2.05667 -0.00000 0.00000 0.00000 0.00000 2.05667 R30 2.58348 0.00000 0.00000 0.00000 0.00000 2.58348 R31 2.61958 0.00000 0.00000 0.00000 0.00000 2.61958 R32 2.04824 0.00000 0.00000 0.00000 0.00000 2.04824 R33 2.64729 -0.00000 0.00000 -0.00000 -0.00000 2.64729 R34 2.04188 -0.00000 0.00000 -0.00000 -0.00000 2.04188 R35 2.78975 -0.00000 0.00000 -0.00000 -0.00000 2.78975 R36 2.65550 -0.00000 0.00000 -0.00000 -0.00000 2.65550 R37 2.65639 -0.00000 0.00000 -0.00000 -0.00000 2.65639 R38 2.62418 0.00000 0.00000 -0.00000 -0.00000 2.62418 R39 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R40 2.65520 0.00000 0.00000 0.00000 0.00000 2.65520 R41 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R42 2.65582 0.00000 0.00000 0.00000 0.00000 2.65582 R43 2.70808 0.00000 0.00000 0.00000 0.00000 2.70808 R44 2.62339 0.00000 0.00000 0.00000 0.00000 2.62339 R45 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R46 2.04717 -0.00000 0.00000 -0.00000 -0.00000 2.04717 A1 1.54990 -0.00000 0.00000 0.00000 0.00000 1.54990 A2 1.90218 -0.00000 0.00000 -0.00000 -0.00000 1.90218 A3 1.78875 0.00000 0.00000 0.00000 0.00000 1.78875 A4 1.78435 -0.00000 0.00000 -0.00000 -0.00000 1.78435 A5 1.91102 -0.00000 0.00000 -0.00000 -0.00000 1.91102 A6 2.10988 0.00000 0.00000 -0.00000 -0.00000 2.10988 A7 2.26196 0.00000 0.00000 0.00000 0.00000 2.26196 A8 1.96579 -0.00000 0.00000 0.00000 0.00000 1.96579 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.14959 -0.00000 0.00000 0.00000 0.00000 2.14959 A11 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A12 1.92808 -0.00000 0.00000 -0.00000 -0.00000 1.92808 A13 2.21362 0.00000 0.00000 0.00000 0.00000 2.21362 A14 2.14148 -0.00000 0.00000 -0.00000 -0.00000 2.14148 A15 1.97179 0.00000 0.00000 0.00000 0.00000 1.97179 A16 1.87489 -0.00000 0.00000 -0.00000 -0.00000 1.87488 A17 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A18 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A19 1.88090 -0.00000 0.00000 -0.00000 -0.00000 1.88090 A20 1.91387 0.00000 0.00000 0.00000 0.00000 1.91387 A21 1.83183 -0.00000 0.00000 0.00000 0.00000 1.83183 A22 1.94693 -0.00000 0.00000 0.00000 0.00000 1.94693 A23 1.95417 0.00000 0.00000 0.00000 0.00000 1.95417 A24 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A25 1.93722 0.00000 0.00000 0.00000 0.00000 1.93722 A26 1.86239 -0.00000 0.00000 -0.00000 -0.00000 1.86239 A27 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A28 2.12034 0.00000 0.00000 0.00000 0.00000 2.12034 A29 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 A30 2.08131 0.00000 0.00000 -0.00000 -0.00000 2.08131 A31 2.13181 -0.00000 0.00000 0.00000 0.00000 2.13181 A32 2.06835 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A33 2.06609 -0.00000 0.00000 -0.00000 -0.00000 2.06609 A34 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A35 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A36 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 A37 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07673 A38 2.15286 -0.00000 0.00000 -0.00000 -0.00000 2.15286 A39 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A40 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A41 2.10255 -0.00000 0.00000 -0.00000 -0.00000 2.10255 A42 2.11809 0.00000 0.00000 0.00000 0.00000 2.11809 A43 2.23936 0.00000 0.00000 0.00000 0.00000 2.23936 A44 2.03706 -0.00000 0.00000 -0.00000 -0.00000 2.03706 A45 2.00675 -0.00000 0.00000 -0.00000 -0.00000 2.00675 A46 1.95977 -0.00000 0.00000 -0.00000 -0.00000 1.95977 A47 2.19258 0.00000 0.00000 0.00000 0.00000 2.19258 A48 2.12990 0.00000 0.00000 0.00000 0.00000 2.12990 A49 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A50 2.09959 -0.00000 0.00000 -0.00000 -0.00000 2.09959 A51 2.23378 -0.00000 0.00000 0.00000 0.00000 2.23378 A52 1.99945 0.00000 0.00000 -0.00000 -0.00000 1.99945 A53 2.09366 -0.00000 0.00000 -0.00000 -0.00000 2.09366 A54 2.19003 -0.00000 0.00000 0.00000 0.00000 2.19003 A55 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A56 2.08407 -0.00000 0.00000 -0.00000 -0.00000 2.08407 A57 2.07513 0.00000 0.00000 -0.00000 -0.00000 2.07513 A58 2.10820 0.00000 0.00000 0.00000 0.00000 2.10820 A59 2.10548 -0.00000 0.00000 0.00000 0.00000 2.10548 A60 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A61 2.09194 -0.00000 0.00000 0.00000 0.00000 2.09194 A62 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A63 2.09153 -0.00000 0.00000 -0.00000 -0.00000 2.09153 A64 2.09095 -0.00000 0.00000 -0.00000 -0.00000 2.09095 A65 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A66 2.09753 0.00000 0.00000 0.00000 0.00000 2.09753 A67 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A68 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A69 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A70 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A71 2.07715 0.00000 0.00000 0.00000 0.00000 2.07715 A72 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A73 3.14054 0.00000 0.00000 0.00000 0.00000 3.14054 A74 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D2 3.09034 0.00000 0.00000 0.00000 0.00000 3.09034 D3 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D4 3.13372 0.00000 0.00000 0.00000 0.00000 3.13373 D5 -2.91543 -0.00000 0.00000 0.00000 0.00000 -2.91543 D6 -0.82129 0.00000 0.00000 0.00000 0.00000 -0.82129 D7 1.26455 -0.00000 0.00000 0.00000 0.00000 1.26455 D8 0.00270 -0.00000 0.00000 -0.00000 -0.00000 0.00270 D9 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D10 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D11 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D12 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D13 -3.11971 0.00000 0.00000 0.00000 0.00000 -3.11971 D14 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D15 -3.13450 -0.00000 0.00000 -0.00000 -0.00000 -3.13450 D16 0.00502 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D17 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D18 3.11886 -0.00000 0.00000 -0.00000 -0.00000 3.11885 D19 -0.02073 -0.00000 0.00000 -0.00000 -0.00000 -0.02073 D20 1.79790 0.00000 0.00000 0.00000 0.00000 1.79791 D21 -0.31734 0.00000 0.00000 0.00000 0.00000 -0.31734 D22 -2.39209 0.00000 0.00000 0.00000 0.00000 -2.39209 D23 -1.31320 0.00000 0.00000 0.00000 0.00000 -1.31320 D24 2.85474 -0.00000 0.00000 0.00000 0.00000 2.85474 D25 0.77999 0.00000 0.00000 0.00000 0.00000 0.77999 D26 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D27 -3.08720 -0.00000 0.00000 -0.00000 -0.00000 -3.08720 D28 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01136 D29 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D30 1.12487 0.00000 0.00000 -0.00000 -0.00000 1.12487 D31 -0.97854 -0.00000 0.00000 -0.00000 -0.00000 -0.97854 D32 -3.04393 0.00000 0.00000 0.00000 0.00000 -3.04393 D33 -3.06636 -0.00000 0.00000 -0.00000 -0.00000 -3.06636 D34 1.11342 -0.00000 0.00000 -0.00000 -0.00000 1.11342 D35 -0.95197 -0.00000 0.00000 -0.00000 -0.00000 -0.95197 D36 -0.98294 -0.00000 0.00000 -0.00000 -0.00000 -0.98294 D37 -3.08635 -0.00000 0.00000 -0.00000 -0.00000 -3.08635 D38 1.13145 -0.00000 0.00000 -0.00000 -0.00000 1.13145 D39 -0.04791 0.00000 0.00000 0.00000 0.00000 -0.04791 D40 -3.13345 -0.00000 0.00000 0.00000 0.00000 -3.13345 D41 1.98557 -0.00000 0.00000 0.00000 0.00000 1.98557 D42 -1.09997 -0.00000 0.00000 0.00000 0.00000 -1.09997 D43 -2.18728 0.00000 0.00000 0.00000 0.00000 -2.18728 D44 1.01036 -0.00000 0.00000 0.00000 0.00000 1.01036 D45 0.12320 -0.00000 0.00000 -0.00000 -0.00000 0.12320 D46 -3.01229 -0.00000 0.00000 -0.00000 -0.00000 -3.01229 D47 -1.91755 -0.00000 0.00000 -0.00000 -0.00000 -1.91755 D48 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D49 2.25803 -0.00000 0.00000 -0.00000 -0.00000 2.25803 D50 -0.87746 -0.00000 0.00000 -0.00000 -0.00000 -0.87746 D51 -3.10786 -0.00000 0.00000 -0.00000 -0.00000 -3.10786 D52 -0.03006 -0.00000 0.00000 -0.00000 -0.00000 -0.03006 D53 -0.02052 -0.00000 0.00000 -0.00000 -0.00000 -0.02052 D54 3.05728 0.00000 0.00000 -0.00000 -0.00000 3.05728 D55 0.05675 0.00000 0.00000 0.00000 0.00000 0.05675 D56 -3.13049 0.00000 0.00000 0.00000 0.00000 -3.13049 D57 -3.02985 0.00000 0.00000 0.00000 0.00000 -3.02985 D58 0.06609 0.00000 0.00000 0.00000 0.00000 0.06609 D59 -3.13614 0.00000 0.00000 -0.00000 -0.00000 -3.13614 D60 -0.05512 -0.00000 0.00000 -0.00000 -0.00000 -0.05512 D61 0.06692 -0.00000 0.00000 0.00000 0.00000 0.06692 D62 -3.13525 -0.00000 0.00000 -0.00000 -0.00000 -3.13525 D63 -3.11830 0.00000 0.00000 0.00000 0.00000 -3.11830 D64 0.08764 0.00000 0.00000 0.00000 0.00000 0.08764 D65 0.08462 0.00000 0.00000 0.00000 0.00000 0.08462 D66 -2.99263 0.00000 0.00000 0.00000 0.00000 -2.99263 D67 -0.03861 -0.00000 0.00000 -0.00000 -0.00000 -0.03861 D68 3.03560 0.00000 0.00000 -0.00000 -0.00000 3.03560 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.03629 -0.00000 0.00000 -0.00000 -0.00000 -0.03629 D71 0.06696 -0.00000 0.00000 0.00000 0.00000 0.06696 D72 -3.12473 -0.00000 0.00000 0.00000 0.00000 -3.12473 D73 -3.08065 -0.00000 0.00000 -0.00000 -0.00000 -3.08065 D74 0.01085 -0.00000 0.00000 0.00000 0.00000 0.01085 D75 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D76 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D77 -3.12686 -0.00000 0.00000 -0.00000 -0.00000 -3.12686 D78 0.00490 -0.00000 0.00000 -0.00000 -0.00000 0.00489 D79 -3.08533 -0.00000 0.00000 -0.00003 -0.00003 -3.08536 D80 0.05607 -0.00000 0.00000 -0.00003 -0.00003 0.05604 D81 0.06658 -0.00000 0.00000 -0.00003 -0.00003 0.06655 D82 -3.07520 -0.00000 0.00000 -0.00003 -0.00003 -3.07523 D83 -3.13928 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D84 0.00746 0.00000 0.00000 -0.00000 -0.00000 0.00745 D85 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D86 -3.13395 0.00000 0.00000 -0.00000 -0.00000 -3.13395 D87 3.13950 0.00000 0.00000 0.00000 0.00000 3.13951 D88 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D89 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D93 3.13562 -0.00000 0.00000 0.00000 0.00000 3.13562 D94 -0.00416 -0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D96 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D97 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D99 0.00111 0.00000 0.00000 -0.00000 -0.00000 0.00111 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D102 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D103 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D104 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D105 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D106 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.826302D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7926 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7043 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3524 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3754 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9689 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4211 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3651 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3225 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3637 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3238 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3538 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4484 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3435 -DE/DX = 0.0 ! ! R14 R(9,24) 1.348 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1636 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0812 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0798 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5581 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0875 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5758 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4835 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4015 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3987 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3906 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0825 -DE/DX = 0.0 ! ! R27 R(17,18) 1.4006 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3793 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0883 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3671 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3862 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0839 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4009 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0805 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4763 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4052 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4057 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3887 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4051 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0842 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4054 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4331 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3882 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0843 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0833 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.8029 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.987 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4878 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2357 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4933 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.8873 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.6007 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.6315 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.3114 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1625 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5248 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.471 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.831 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6979 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.9755 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.423 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.2332 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.7614 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.7674 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6569 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9559 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.5509 -DE/DX = 0.0 ! ! A23 A(4,14,21) 111.9659 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.7502 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.9948 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.707 -DE/DX = 0.0 ! ! A27 A(14,15,16) 120.1961 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.4864 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.2422 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.2502 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.1438 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.508 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.378 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.653 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8786 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.5522 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.9878 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3499 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.5005 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.1225 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.4675 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.3579 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.3057 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.7152 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9783 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.2868 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6257 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.034 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.715 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2977 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9859 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.5602 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.9579 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4795 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6955 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4085 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.8961 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7911 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6353 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5729 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8594 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3049 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8356 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.8025 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.018 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1795 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8913 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8057 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.303 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7595 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.012 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2285 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9399 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9917 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3069 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 177.0637 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0513 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.5494 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -167.0417 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -47.0564 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.4533 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1548 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7516 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2587 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.6203 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.1737 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.746 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0106 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5934 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.2874 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.5975 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.6972 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.1877 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 103.0124 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.1822 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.0566 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.2408 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.5646 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.6902 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5951 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.8838 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6507 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.8789 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 64.4502 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -56.0662 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -174.4043 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -175.6893 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 63.7943 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -54.5438 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -56.3184 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.8349 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 64.8271 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.7449 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.5334 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 113.7648 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.0237 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.3221 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8894 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 7.0588 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -172.5914 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -109.8677 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 70.482 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 129.3753 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -50.2749 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.0673 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.7224 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.176 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.169 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.2517 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.3639 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.5975 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 3.7868 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.6876 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.1582 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.834 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6365 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.6652 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.0214 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.8485 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.4649 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2124 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.927 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.2444 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.0792 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 3.8366 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -179.0336 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.508 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.6218 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4064 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.843 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1562 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.2804 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7783 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.211 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.8132 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.1975 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8678 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.427 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1429 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5623 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8804 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0689 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.13 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9207 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0535 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9493 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6577 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2381 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0507 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9958 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8456 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1079 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0634 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9676 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9833 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0142 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.028 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9767 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9409 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0079 -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 0.323574D+01 0.822442D+01 0.274337D+02 x -0.754737D-01 -0.191835D+00 -0.639892D+00 y -0.278621D+01 -0.708183D+01 -0.236225D+02 z 0.164358D+01 0.417756D+01 0.139348D+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 0.507260D+03 0.751681D+02 0.836358D+02 aniso 0.710567D+03 0.105295D+03 0.117157D+03 xx 0.201221D+03 0.298178D+02 0.331768D+02 yx -0.474729D+02 -0.703475D+01 -0.782722D+01 yy 0.406519D+03 0.602399D+02 0.670259D+02 zx -0.497916D+01 -0.737835D+00 -0.820952D+00 zy -0.177157D+03 -0.262519D+02 -0.292092D+02 zz 0.914039D+03 0.135447D+03 0.150705D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.31908407 17.63869204 -1.33949487 9 -0.77842357 9.40885534 -10.76225898 9 5.46261723 17.53383490 -12.08287169 8 5.14638126 13.78389210 -4.94161948 1 3.35402147 13.58506615 -4.62532358 7 9.81304484 8.35428796 -8.51716048 7 9.28625039 11.78561345 -11.04295157 7 8.96648854 12.42167978 -8.56623687 7 3.71485193 21.61108358 -4.22023746 7 0.34652776 34.83340818 0.42570209 6 9.78733427 9.33883083 -10.90151322 6 9.28282050 10.34637822 -7.10417680 6 8.32382567 14.98260458 -7.84492085 6 5.48409262 15.29800281 -7.13364619 6 3.73104650 14.39734007 -9.36588244 6 2.18505103 12.26757397 -9.06936986 6 0.71010177 11.46040700 -11.08886073 6 0.62898385 12.78602150 -13.37832503 6 2.21979914 14.83376718 -13.64286287 6 3.76033274 15.60397531 -11.71727001 6 4.86137148 17.98915229 -6.65535815 6 4.28091754 19.14109507 -4.37537941 6 3.57405937 20.47252865 -0.00279068 6 3.33379412 22.38063744 -1.82200939 6 2.69722824 25.04589370 -1.29868067 6 2.40963961 25.95062889 1.18132011 6 1.80529992 28.46405945 1.63271101 6 1.47723967 30.13173371 -0.40722176 6 1.76464867 29.24701765 -2.89480473 6 2.36850138 26.73073407 -3.32591658 6 0.85333725 32.72678588 0.05121034 1 10.15887572 8.22595119 -12.57433086 1 9.10616544 10.39242070 -5.07190098 1 2.17917889 11.15763871 -7.35098295 1 -0.74816491 12.23276299 -14.80213964 1 4.84160138 19.23296598 -8.28256570 1 3.33361491 20.62634618 2.01904144 1 2.66427102 24.70060365 2.78495671 1 1.58848664 29.14657609 3.55229408 1 1.51247920 30.53413518 -4.46909817 1 2.59178987 26.03759846 -5.23919147 1 8.78177227 16.20271247 -9.43384702 1 9.44944873 15.52944832 -6.20213054 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.323574D+01 0.822442D+01 0.274337D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.323574D+01 0.822442D+01 0.274337D+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 0.507260D+03 0.751681D+02 0.836358D+02 aniso 0.710567D+03 0.105295D+03 0.117157D+03 xx 0.202787D+03 0.300499D+02 0.334350D+02 yx -0.155567D+02 -0.230526D+01 -0.256495D+01 yy 0.628460D+03 0.931282D+02 0.103619D+03 zx 0.538791D+02 0.798407D+01 0.888347D+01 zy 0.307679D+03 0.455933D+02 0.507293D+02 zz 0.690532D+03 0.102326D+03 0.113853D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-31G(d,p)\C21H13F2N5O1 S1\JACOL\28-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RB3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1769487686,5.3244382 791,7.7305188066\F,-0.3452515021,7.4402537281,1.3848152052\F,2.9152074 707,10.1835058079,4.8091094389\O,2.686208311,5.9230738292,5.0160242019 \H,1.7355718642,5.7381021994,4.988321981\N,5.2372114301,6.0589386117,1 .638488628\N,4.9655357623,8.1365262475,2.516590747\N,4.7613327386,7.18 13306165,3.4681978469\N,1.8648772761,7.7098471772,8.7587990375\N,-0.06 745873,9.1732098983,15.9909105496\C,5.2461018857,7.410401375,1.4458911 583\C,4.9252488262,5.9546752252,2.9194610051\C,4.3944197343,7.54603270 44,4.8210623625\C,2.8812375905,7.3267850105,5.1209115075\C,1.987800933 1,8.114018841,4.0888675651\C,1.1813416608,7.4169333465,3.1790354986\C, 0.4317295247,8.1304162979,2.2502109279\C,0.4077350892,9.5307754739,2.2 378477752\C,1.2380868626,10.1909132689,3.1194541814\C,2.0238116997,9.5 098123415,4.0070084503\C,2.5269553528,7.8371131437,6.4680361834\C,2.18 3642115,7.1121622104,7.5986087932\C,1.7463684441,5.4828626635,9.371887 0402\C,1.6282774493,6.8267528257,9.7493778874\C,1.2662980934,7.3096904 236,11.0966397782\C,1.0771800703,6.425038304,12.1719490515\C,0.7342059 562,6.8996893044,13.4310913523\C,0.5740915272,8.2800959083,13.63861562 31\C,0.763067019,9.1735890237,12.5703880195\C,1.105553329,8.6889336741 ,11.315390565\C,0.2201068032,8.7736312968,14.9366008265\H,5.4711337193 ,7.8706728028,0.49374012\H,4.8063916754,5.0422772324,3.4845218566\H,1. 1648482453,6.3354189517,3.1350998088\H,-0.2992839971,10.0404402745,1.5 860400404\H,2.5278153406,8.9132725882,6.597166852\H,1.5931368637,4.604 6628113,9.9824621726\H,1.2008932101,5.3562930493,12.0365512253\H,0.591 0106396,6.2101253251,14.2553816242\H,0.6400325891,10.238923633,12.7306 049598\H,1.2521709234,9.3727212969,10.488037168\H,4.6476798782,8.59500 53175,4.9555774979\H,4.9657275567,6.9366366595,5.5257016793\\Version=E S64L-G16RevA.03\HF=-1754.7387134\RMSD=2.867e-09\RMSF=3.343e-07\ZeroPoi nt=0.3028443\Thermal=0.3280391\Dipole=-0.0754737,-2.7862081,1.6435775\ DipoleDeriv=0.115991,0.1684518,-0.1635846,0.0841216,-0.1830407,-0.1911 307,0.0546166,-0.6522906,0.8469072,-0.6595576,-0.1381032,-0.9583427,-0 .5184198,-0.1281348,-1.22528,-0.6026867,-0.0714193,-1.3672036,-0.57645 4,-0.6518978,0.3131732,-0.2625376,-0.6889106,0.1891598,-0.2708199,-0.6 737072,0.3061507,-0.4262585,-0.1098369,0.2334488,-0.023721,-0.6847922, -0.3221854,0.1214418,-0.2574058,-0.2967083,0.1321576,0.0260201,0.01833 9,0.0142374,0.2878051,0.0914309,0.0052801,0.1114679,0.1771173,-0.40062 85,0.0394492,0.1379331,-0.0541587,-0.4714481,0.0195309,0.3315617,-0.10 95479,-0.8283482,-0.2477778,-0.0228414,0.0373334,0.1935489,-0.5577483, -0.3566391,-0.1335701,0.029423,0.006454,-0.319026,0.0916117,0.1576528, 0.1228822,-0.0957752,-0.1332171,0.3969393,-0.2505439,-0.7616291,-0.239 4832,0.1308158,-0.0723978,0.0461167,-0.3689413,-0.9105028,0.0759646,-0 .5890903,0.2606771,-0.3896026,0.0152184,0.1186012,0.027019,-0.3556267, -0.1759162,0.0712981,-0.0699212,-0.7933604,0.0427548,0.023474,-0.06883 39,0.1578805,0.4210675,-0.2082177,-0.0110981,-0.1520128,0.3407938,0.17 39535,-0.0490404,-0.1833121,-0.3196896,0.3850842,0.4293906,-0.3107749, 0.2107141,0.6393089,0.6510455,-0.2227195,-0.2577375,0.0254628,0.084279 9,0.1348908,-0.3859305,0.1236089,0.867821,0.2023261,0.2960582,-0.77341 16,-0.1504423,0.7466597,0.0288432,0.1137496,0.2634048,-0.5968501,0.026 7006,-0.3202322,1.1428415,0.0467557,-0.1059151,0.201694,0.1059501,-0.2 978652,0.8390863,-0.2012891,-0.0887449,-0.1234932,0.0137336,0.088018,- 0.1256975,-0.0508792,-0.040642,-0.5581143,0.5768091,0.3914936,0.492993 3,0.5975473,0.1775085,1.3767435,0.6575382,0.2170488,1.3690258,0.041363 7,-0.1389991,0.2234488,-0.5137665,0.9249959,-2.0881608,0.1232276,-0.27 91434,0.4234727,-0.2504221,-0.4510576,0.5545642,0.6385949,-2.1651413,3 .5795974,0.1496613,-0.4198482,0.515711,0.5361096,1.2945869,-1.2124136, 0.003251,1.3796758,-1.833814,0.1128656,1.2899352,-1.5774101,-0.1426011 ,0.0518833,0.0093875,-0.0097384,0.0797763,-0.4182524,-0.3116161,-0.201 3812,1.114148,0.00034,-0.0325387,0.213915,-0.1955071,0.7856179,0.11744 64,0.1552592,0.1309646,-0.5814496,-0.1065945,-0.2972195,0.4396308,0.04 29046,0.4551957,-1.1409823,-0.177454,1.0934843,-1.9295338,0.1691979,-0 .0132484,-0.2610359,-0.0491328,-0.8714626,2.7379467,-0.1472752,0.16516 36,0.8089695,0.0461627,-0.0022936,-0.0884754,0.0078323,0.1076256,0.069 1098,-0.0161706,0.0236241,0.4073999,-0.1215528,-0.0533466,0.0856103,-0 .0140696,0.1237992,-0.1426413,0.0167981,0.1328545,-0.4608035,-0.072847 4,0.030037,-0.0760815,-0.0142963,0.0025375,0.0878306,-0.0390902,-0.159 3581,0.2386412,0.0369562,0.0133865,0.1258451,0.0287374,0.1511631,-0.28 41737,0.0659646,-0.0881057,-0.3688997,-0.0715376,-0.0639742,-0.0293797 ,-0.0104755,0.109152,0.0300002,-0.0382191,0.1884214,0.0207219,-0.11212 88,0.052482,0.0452605,0.028567,-0.1921356,-0.1241113,0.0140842,-0.1862 362,-0.2505127,0.2147203,-0.0344677,-0.1852796,-0.0486105,0.1187266,0. 2933458,-0.123533,0.1638067,0.8323869,0.1305221,-0.0116416,0.0172738,- 0.0086514,0.057173,0.0520193,0.0455448,0.0434254,0.0046962,0.1632587,- 0.0203518,-0.005796,-0.024329,0.0767609,0.0539564,0.0036691,0.0486119, 0.0624555,0.1539045,0.0181249,0.0057817,-0.0221911,0.0005861,-0.075082 6,-0.0236898,0.019859,0.1245568,0.0654255,0.0421711,-0.0452633,0.05320 62,0.0642667,0.0977392,-0.1474778,0.1208187,-0.1962276,0.1323791,-0.01 54438,-0.005754,0.0454424,0.0110979,0.0650508,0.0205034,0.0164328,0.04 19557,0.1654315,-0.0296177,0.0429058,-0.0116312,0.1463783,-0.0081005,0 .0247031,0.0441718,0.0991458,0.1147595,0.0363144,-0.0063272,0.0247871, -0.0643134,-0.0602271,0.0133307,-0.0783872,0.1583448,0.12581,-0.008345 1,0.0331887,-0.0080057,0.041729,0.0669923,0.0267157,0.0679301,-0.03003 89,0.1251237,0.0186672,0.0236272,0.0206526,-0.0259664,-0.0563539,0.014 9383,-0.0187493,0.0501719,0.1228133,-0.006696,-0.0163974,-0.0085727,0. 0580508,0.1336431,0.011077,0.0527867,0.107964,0.1109683,0.0086662,-0.0 050967,-0.0273825,0.0245142,-0.0209624,0.0431883,0.0214319,0.0141818,- 0.0392233,0.0337453,0.0656578,0.0720481,0.0501069,0.0452872,0.0144142, 0.0162653,-0.0811758\Polar=201.2205703,-47.4728697,406.5189591,-4.9791 575,-177.1566671,914.0389751\Quadrupole=27.7632514,-44.0111064,16.2478 55,-6.5842303,22.396294,-28.736985\PG=C01 [X(C21H13F2N5O1S1)]\NImag=0\ \0.05941299,-0.01356642,0.24050591,-0.06821350,0.04079751,0.30496996,- 0.00017265,-0.00005161,0.00076895,0.15096896,-0.00036427,0.00021433,0. 00117808,0.09643423,0.14877136,-0.00025206,-0.00004364,0.00105762,0.14 503760,0.10643615,0.18619537,0.00029023,-0.00047996,-0.00139394,-0.003 61034,-0.00195989,-0.00134037,0.15707764,0.00012894,0.00003683,-0.0007 4974,-0.00153306,-0.00078782,-0.00137738,0.08938298,0.14270678,0.00054 732,0.00020224,-0.00189931,-0.00090849,-0.00048813,-0.00161351,0.12108 840,0.07150604,0.13408309,-0.00239917,0.00039803,-0.00049418,-0.000225 62,0.00005697,0.00005787,0.00087873,-0.00000839,0.00011262,0.60047053, -0.00023298,-0.00127831,0.00213040,0.00058808,0.00068924,0.00073235,0. 00039394,0.00042062,0.00055048,0.10563391,0.35554683,0.00235085,-0.000 05758,-0.00483122,0.00001240,0.00070376,0.00028749,-0.00055243,-0.0003 9093,-0.00031089,0.01736350,0.03097486,0.07530749,-0.00009283,-0.00019 417,-0.00115980,-0.00004445,-0.00022512,-0.00013091,0.00003243,-0.0000 4650,0.00001740,-0.49088836,-0.09945003,-0.01458998,0.49409654,0.00055 650,0.00106578,-0.00045622,-0.00046591,-0.00021494,-0.00044939,0.00038 027,0.00029306,0.00022961,-0.04812521,-0.05438732,-0.00485810,0.094728 70,0.07229207,-0.00217765,0.00080508,-0.00318482,0.00008889,-0.0004213 2,0.00002857,0.00001598,-0.00008813,0.00010360,-0.01207140,-0.00702539 ,-0.00122970,0.01654412,0.00587426,0.00990542,0.00000200,0.00005651,-0 .00012763,-0.00004600,-0.00001020,-0.00003711,-0.00004045,0.00015563,0 .00007972,-0.00047040,0.00000925,0.00022400,-0.00002551,-0.00001787,0. 00007522,0.13073980,-0.00002083,0.00008928,0.00003187,0.00004804,-0.00 004911,-0.00005048,0.00061525,0.00035490,0.00050105,0.00012243,0.00057 736,-0.00015324,-0.00000350,0.00007041,0.00004610,-0.01218473,0.485102 34,-0.00005300,-0.00029738,0.00025651,0.00044373,0.00059889,0.00066948 ,0.00013170,-0.00039528,-0.00026980,0.00060139,0.00091875,0.00059942,0 .00004614,0.00002229,-0.00022465,-0.11358632,0.00513116,0.56322127,-0. 00000212,0.00002719,-0.00016281,-0.00011424,-0.00006073,-0.00007952,-0 .00008614,-0.00026813,-0.00032919,-0.00012251,0.00012958,0.00022885,0. 00000773,0.00008607,0.00002237,0.03068217,0.02288065,0.00612196,0.1278 4138,-0.00006585,-0.00019105,0.00024261,0.00034133,0.00033262,0.000388 20,0.00030007,0.00000853,0.00013618,0.00014405,0.00076170,0.00038272,- 0.00002132,0.00002157,-0.00003204,0.00110357,-0.07972163,0.00747807,-0 .03201775,0.52207496,0.00000806,0.00017695,-0.00011286,-0.00011501,-0. 00017188,-0.00020853,0.00052058,0.00041932,0.00033814,0.00058445,-0.00 008698,-0.00058878,0.00013316,0.00002538,0.00001305,0.00805149,-0.0839 5094,0.00880556,-0.10194426,0.08142254,0.50618023,-0.00004308,0.000179 18,-0.00020322,-0.00028963,-0.00046522,-0.00046865,0.00081117,0.000276 29,0.00050104,0.00200711,0.00108916,0.00009751,0.00034647,0.00033095,- 0.00028032,0.01509693,0.00157292,0.02777309,-0.06863675,-0.00549735,0. 02127263,0.18395564,0.00003124,-0.00008882,0.00005969,0.00003896,0.000 18283,0.00016179,0.00033857,-0.00039610,0.00014385,-0.00005988,0.00055 677,0.00048215,0.00001558,0.00001435,0.00001983,0.02137054,-0.01191158 ,-0.08241194,-0.01980641,-0.18116299,0.09631611,-0.03729489,0.63671012 ,-0.00009496,-0.00041387,0.00022879,0.00043912,0.00065563,0.00066799,- 0.00034744,-0.00010830,-0.00047518,-0.00212005,-0.00129051,0.00070367, -0.00041062,-0.00016173,0.00049081,0.02657987,0.00474067,-0.08553849,0 .02123823,0.03543910,-0.15083214,-0.15845116,0.08548141,0.73952979,0.0 1054469,0.01030615,0.01086792,-0.00003431,-0.00010820,-0.00010574,-0.0 0013704,0.00007912,0.00011452,0.00080448,0.00061051,0.00033775,-0.0002 4575,0.00026921,0.00022381,0.00002037,0.00009448,-0.00023670,0.0000951 2,-0.00016802,0.00022065,0.00044673,-0.00012618,-0.00040756,0.12143411 ,0.00125726,-0.05552852,0.00130622,-0.00046417,-0.00092300,-0.00068153 ,0.00120271,0.00068758,0.00121081,0.00050795,0.00007675,-0.00056404,0. 00011690,0.00000190,0.00006900,0.00002491,-0.00004367,0.00004324,0.000 08155,0.00000603,-0.00006384,-0.00018166,0.00005951,0.00010397,-0.0009 6829,0.43493330,0.01179843,-0.04187423,-0.02638097,0.00066711,0.000817 51,0.00093289,-0.00008598,-0.00064211,-0.00156530,-0.00067173,0.001387 11,-0.00215563,0.00034069,-0.00052245,0.00134401,0.00000114,0.00001242 ,0.00003529,-0.00009566,0.00015502,-0.00023592,0.00055924,0.00017980,0 .00002559,-0.12604022,-0.02610077,0.56726581,-0.00001116,0.00000544,0. 00007547,0.00004540,0.00006504,0.00006064,-0.00004491,-0.00003537,-0.0 0004999,-0.00002197,0.00002783,0.00001324,-0.00000658,-0.00001312,-0.0 0000919,-0.00000479,0.00000126,0.00001903,-0.00000479,0.00001347,-0.00 000484,-0.00000772,0.00000371,0.00001839,-0.00000813,0.00014119,-0.000 12346,0.09455819,0.00003209,-0.00002201,-0.00010963,-0.00005372,-0.000 08180,-0.00007566,0.00007663,0.00005985,0.00008027,0.00003605,-0.00002 678,-0.00001825,0.00000573,0.00001453,0.00001379,0.00000811,0.00000157 ,-0.00002475,0.00000907,-0.00001511,0.00000785,0.00001412,-0.00000525, -0.00002384,-0.00000804,-0.00020373,0.00010831,-0.10366719,0.16143300, 0.00008187,-0.00002025,-0.00027981,-0.00014558,-0.00021783,-0.00020257 ,0.00018200,0.00013582,0.00018837,0.00009214,-0.00009015,-0.00004922,0 .00001516,0.00004529,0.00003508,0.00002295,-0.00000227,-0.00006884,0.0 0002408,-0.00004897,0.00002179,0.00003943,-0.00001551,-0.00006882,-0.0 0006413,-0.00051673,0.00040358,-0.27336318,0.38088637,1.02198387,0.000 00606,0.00003197,0.00002892,0.00001594,-0.00001203,0.00002834,0.000026 20,0.00005306,0.00004673,0.00015808,-0.00002856,-0.00020434,0.00002938 ,0.00001201,-0.00001905,-0.08133136,0.00033105,0.00653568,-0.09330904, 0.03039252,0.05531970,0.00428637,-0.00566868,0.03416558,0.00002666,-0. 00002684,-0.00001370,0.00000066,-0.00000115,-0.00000319,0.19785280,-0. 00001649,-0.00018059,0.00006463,0.00011523,0.00021127,0.00023543,-0.00 018728,-0.00033007,-0.00033683,-0.00020457,0.00045755,0.00062140,-0.00 000507,0.00010351,-0.00001954,-0.00067905,-0.27653212,0.02596758,0.038 32170,-0.19007867,-0.14305657,0.00252762,-0.01495502,-0.01612153,-0.00 019079,0.00006534,0.00008365,0.00000538,-0.00000975,-0.00002239,0.0101 8030,0.62916293,0.00001045,-0.00008863,0.00002115,-0.00002112,0.000122 56,0.00009294,-0.00040997,-0.00032793,-0.00037633,0.00001647,-0.000028 99,0.00023042,0.00000290,-0.00002045,-0.00006548,0.00696669,0.02131027 ,-0.10802853,0.05489973,-0.11163829,-0.28865741,0.03155806,0.02744373, -0.12361229,-0.00008651,0.00007990,-0.00010291,-0.00000221,0.00000197, 0.00000481,-0.17021833,-0.09050569,0.85649519,0.00000266,-0.00002552,0 .00014382,0.00011761,0.00007946,0.00013343,-0.00003425,-0.00014120,-0. 00010004,-0.00087157,0.00079959,0.00130581,-0.00000595,-0.00000943,-0. 00021483,-0.09463495,-0.00601046,0.07290710,0.01544218,0.00683677,0.00 901161,-0.07050731,0.02105263,0.01785381,0.00003961,-0.00004409,-0.000 02910,0.00000543,-0.00000790,-0.00002169,0.00936997,-0.02505819,0.0114 3819,0.17654421,0.00003636,0.00038129,-0.00034338,-0.00044963,-0.00054 356,-0.00064541,-0.00008161,0.00054429,0.00032992,0.00027148,-0.001558 81,-0.00026822,0.00018935,-0.00021116,-0.00002562,-0.00410180,-0.10817 541,0.02022183,-0.00823262,-0.09671591,0.04326742,0.02478845,-0.289036 49,-0.06769646,0.00035340,-0.00007207,-0.00029538,-0.00001834,0.000023 30,0.00006973,-0.00809374,-0.03283780,0.03727950,0.02260981,0.80423608 ,0.00001193,0.00028272,-0.00028181,-0.00034089,-0.00048209,-0.00056600 ,0.00037787,0.00031624,0.00047353,0.00065106,-0.00018988,-0.00076426,- 0.00005506,0.00022854,0.00032916,0.07182621,0.02742967,-0.37366308,0.0 1064322,-0.01155935,-0.02779664,0.01879395,-0.06326433,-0.12721355,0.0 0020646,-0.00002115,-0.00010915,-0.00001561,0.00002085,0.00005749,0.00 970104,0.10954666,-0.03927746,-0.13709408,-0.16270690,0.71611052,-0.00 000810,-0.00118861,0.00066713,0.00053564,0.00093277,0.00082127,-0.0037 7467,0.00117145,-0.00173762,-0.01612894,-0.01273550,0.00131971,0.00040 445,-0.00060495,0.00066853,0.00632463,0.00024684,-0.00153632,-0.009868 25,-0.00174368,0.00327649,-0.06343294,0.00615603,0.02732596,-0.0011554 5,0.00041460,0.00176043,0.00002040,-0.00003425,-0.00009654,0.00429919, -0.00098403,0.00059899,-0.00692824,0.00489293,0.00220700,0.43045682,-0 .00011626,-0.00044546,-0.00019561,0.00001842,0.00037511,0.00051132,-0. 00136519,-0.00133277,-0.00240477,-0.04769575,-0.02504511,0.00435669,-0 .00247856,-0.00747408,0.00125995,0.00203597,-0.00719833,-0.00318959,-0 .00450692,0.01512306,0.02124275,0.01072824,-0.12165393,-0.03603194,-0. 00069267,0.00009577,0.00003926,0.00000071,-0.00000368,-0.00000642,-0.0 0240097,-0.00454307,0.00731176,0.00550824,0.00598710,-0.02819380,-0.00 696999,0.66519565,0.00038199,0.00072777,-0.00030108,-0.00038488,-0.000 38349,-0.00087810,-0.00094347,0.00101962,0.00113110,-0.00209774,-0.000 84748,0.00102896,-0.00074266,-0.00103332,0.00016152,-0.00158909,-0.001 96069,0.01026689,0.00401244,-0.00166437,-0.03313814,0.03517793,-0.0227 3948,-0.20091198,-0.00058651,0.00026571,-0.00291313,-0.00002814,0.0000 3550,0.00009760,0.00028299,0.00770424,0.00015993,0.00190297,-0.0137556 1,-0.01471608,0.05445240,-0.03518794,0.52114530,-0.00064036,-0.0010437 1,0.00176186,-0.00045033,-0.00083424,-0.00178877,-0.00246009,0.0015668 9,0.00488651,-0.09411484,0.00607814,0.00014278,-0.00551931,-0.04436727 ,-0.00395365,0.00013189,-0.00198238,0.00047186,-0.00127949,0.00040621, -0.00334513,-0.01105768,0.00587472,0.02296234,0.00762539,-0.00184257,0 .00729123,0.00005905,-0.00008022,-0.00020669,-0.00020029,0.00155749,0. 00046895,-0.00057647,-0.00219038,-0.00224355,-0.12353275,0.00428974,0. 00529848,0.40536853,-0.00098427,-0.00196640,0.00359359,-0.00168480,-0. 00115154,-0.00268834,0.00110728,0.00354700,0.00139138,-0.03508959,-0.1 9853038,-0.01928761,0.00111206,-0.01473308,-0.00012860,-0.00087519,0.0 0026504,-0.00238018,-0.00021790,-0.00142550,0.00210654,0.01046837,0.00 033598,-0.00484607,-0.00186478,-0.00249893,-0.00025579,-0.00001988,0.0 0001910,0.00007001,0.00060605,-0.00157467,-0.00079536,0.00128980,0.002 48554,0.00016734,-0.01874395,-0.06929215,0.00421054,0.02015976,0.46675 810,0.00060505,-0.00376947,0.00109363,-0.00106092,0.00043952,0.0005433 8,0.00146066,-0.00169181,-0.00448507,-0.00633263,-0.01788663,-0.060445 29,0.00133123,-0.00070271,-0.00484457,0.00007161,0.00251147,-0.0041281 9,0.00221054,-0.00204749,0.00266251,0.03527588,-0.00123168,-0.02173045 ,-0.00292475,0.00193373,0.01516977,0.00006160,-0.00008351,-0.00021752, 0.00013256,-0.00331478,-0.00277109,0.00097419,0.00410320,0.00371565,-0 .00386207,-0.00581294,-0.05702701,-0.02338407,0.05216142,0.42233829,0. 00017333,0.00145310,-0.00194055,0.00475632,0.00039341,-0.00337838,-0.0 0850694,-0.03609336,-0.00904677,0.00294657,0.00078608,-0.00123060,0.00 127862,-0.00142708,0.00276957,0.00010827,0.00066234,-0.00113514,-0.000 70819,-0.00002230,0.00102896,0.00249511,-0.00068678,-0.00310731,0.0007 2013,0.00072462,-0.00543074,-0.00009063,0.00012358,0.00031803,0.000025 46,-0.00101318,-0.00061492,0.00023660,0.00105289,0.00112817,-0.0277975 0,0.01557653,-0.02193351,-0.07525598,0.00932418,-0.01128313,0.33898694 ,0.00049705,-0.00291511,-0.00087070,0.00149743,-0.00440623,0.00721896, -0.00903773,-0.03094132,-0.01394473,0.01531771,-0.03885056,0.02123534, 0.00193606,0.00042391,0.00034794,0.00004908,0.00027866,-0.00008140,0.0 0018714,0.00034363,-0.00026062,0.00014498,-0.00052008,0.00064486,-0.00 063018,0.00139895,0.00566023,-0.00000194,0.00000566,0.00001125,0.00005 998,-0.00004703,-0.00015160,-0.00019246,-0.00017670,0.00031120,0.00330 438,-0.00063395,0.00012217,0.00378935,-0.07566067,-0.01878405,0.066924 85,0.61534686,-0.00082520,-0.00009957,-0.00161222,-0.00368621,0.000763 71,0.00268394,-0.01071197,-0.02995231,0.00106258,0.00180415,0.00274906 ,0.00045831,0.00085158,-0.00013226,0.00207778,-0.00013474,-0.00004723, -0.00053132,0.00027201,-0.00040134,0.00049177,0.00205485,-0.00088600,- 0.00067048,0.00223294,0.00108744,-0.00220144,-0.00006430,0.00008709,0. 00022199,0.00001765,-0.00022128,-0.00002928,0.00023197,0.00055272,0.00 059780,-0.00655981,0.00420578,0.00000118,-0.03932262,0.00900754,-0.055 73090,0.20650323,0.05269408,0.35409690,0.00008358,0.00068289,0.0003264 5,-0.01802885,0.00706707,-0.02885771,0.00169235,0.00147751,-0.00647862 ,-0.00189671,-0.00233704,-0.00246008,-0.00057354,0.00026265,0.00055813 ,-0.00003816,0.00009750,-0.00010850,-0.00004074,0.00002158,-0.00013106 ,-0.00050582,-0.00008513,-0.00011067,0.00024042,-0.00027671,-0.0015891 5,0.00000792,-0.00000754,-0.00002118,0.00012824,-0.00004797,-0.0001377 6,-0.00019781,0.00004692,0.00010569,-0.00078878,-0.00039516,0.00044004 ,-0.00291739,-0.00419495,-0.01853657,-0.14659931,-0.04335289,-0.098269 72,0.34339111,-0.00005639,0.00081756,0.00032738,-0.01709773,0.01306386 ,-0.02119165,-0.00036254,-0.00463297,0.00059703,-0.00023414,-0.0009323 1,0.00040628,0.00073688,0.00027087,0.00219188,0.00003184,-0.00005086,- 0.00015466,0.00003990,-0.00032914,0.00017309,0.00009314,0.00031508,0.0 0010593,-0.00005640,-0.00060622,-0.00102427,0.00000887,-0.00001274,-0. 00003126,-0.00003503,0.00001331,0.00003796,-0.00020478,0.00025413,0.00 007329,0.00126586,-0.00110179,0.00157050,0.00966891,0.01265609,0.01076 371,-0.08059678,-0.16953684,-0.08653720,0.00374659,0.74838905,-0.00009 128,-0.00018866,0.00045930,-0.02647818,0.00700638,-0.02900973,-0.00420 810,0.00364173,0.00065350,-0.00301710,-0.00325961,-0.00276572,-0.00031 758,0.00001362,0.00079743,0.00000831,-0.00011025,0.00011070,0.00036236 ,-0.00012998,-0.00007811,-0.00006710,0.00023990,0.00049371,-0.00005069 ,-0.00023761,0.00079083,0.00002661,-0.00003502,-0.00009392,0.00005346, 0.00011179,0.00025705,-0.00012855,0.00005954,-0.00016686,0.00131965,-0 .00119417,-0.00003855,-0.01062108,0.00039873,-0.02094314,-0.10689388,- 0.05134238,-0.16540274,0.27467074,-0.00325185,0.43838935,-0.00024895,- 0.00042052,-0.00029641,-0.13387781,-0.07071704,-0.10550600,0.00232954, 0.00129874,0.00323469,0.00220319,-0.00020088,0.00184204,-0.00064053,0. 00134823,-0.00152164,-0.00000865,-0.00025978,-0.00000657,0.00024845,-0 .00026301,0.00005458,0.00019224,0.00010062,0.00004344,-0.00011058,0.00 014422,0.00136509,-0.00000873,0.00000488,0.00002096,-0.00010121,0.0002 0229,0.00036568,-0.00007415,0.00008285,0.00006588,0.00074556,0.0011813 9,-0.00033359,-0.00293246,-0.00315022,0.00182212,-0.02977521,-0.011897 95,-0.03510841,-0.13469260,0.08547794,-0.10019589,0.36138671,0.0007247 5,0.00033332,-0.00123412,-0.06832218,-0.13352476,-0.07587968,-0.001048 97,0.00004713,-0.00571083,0.00016146,-0.00083743,0.00075596,0.00081306 ,-0.00015564,-0.00007517,0.00003873,0.00012646,-0.00083872,0.00009120, -0.00035967,0.00011534,0.00019879,-0.00017730,-0.00074298,0.00037607,0 .00091225,-0.00231534,-0.00007639,0.00009675,0.00025695,0.00008221,-0. 00027968,-0.00033559,-0.00005928,0.00068884,0.00065333,-0.00151593,-0. 00186594,0.00159392,0.00636002,-0.00048880,-0.00645329,0.01411152,0.05 770223,0.02234252,0.03970387,-0.18630355,0.05956485,-0.00927693,0.6622 2279,0.00030057,0.00066234,-0.00088297,-0.10644915,-0.07734042,-0.1571 1801,0.00109576,-0.00022288,0.00170983,0.00073402,-0.00039796,0.001402 47,0.00005421,0.00074584,-0.00069477,0.00006614,0.00005965,-0.00053213 ,0.00006068,-0.00038893,0.00027419,0.00060996,-0.00010778,-0.00064726, 0.00029772,0.00036243,-0.00217020,-0.00005558,0.00006799,0.00018610,-0 .00015154,-0.00016505,-0.00002058,-0.00028773,0.00064945,0.00052049,-0 .00168863,0.00030663,-0.00068276,-0.00017078,-0.00217208,0.00211808,-0 .02911019,-0.02575070,-0.03419741,-0.10029161,0.10928553,-0.18188878,0 .26560943,-0.02576913,0.44281628,-0.00006811,-0.00050225,-0.00024850,- 0.00313449,-0.03460447,-0.00920755,0.00493785,0.00285319,-0.00129782,0 .00026814,0.00024239,-0.00098496,-0.00030000,-0.00001568,0.00041892,-0 .00002575,-0.00009456,0.00009685,-0.00001946,-0.00003015,0.00000701,0. 00014611,-0.00001042,-0.00007083,-0.00015912,0.00033633,0.00063796,-0. 00000830,0.00001173,0.00003026,0.00002183,0.00005238,0.00015376,0.0000 3139,-0.00013918,-0.00014869,0.00038789,0.00102477,-0.00111884,-0.0040 0285,-0.00092160,0.00401417,-0.00251948,-0.00871434,-0.01044518,0.0156 5993,0.01279597,0.00886495,-0.08180531,0.05168081,-0.02436094,0.411896 47,-0.00099862,0.00030363,0.00252361,-0.00977592,-0.02741748,-0.010819 28,0.00061702,-0.00197311,0.00875180,0.00139221,0.00052760,0.00330739, -0.00094656,0.00086667,-0.00194183,-0.00006734,-0.00044126,0.00096013, 0.00007192,0.00014715,-0.00018746,-0.00081348,0.00052810,0.00119661,-0 .00035497,-0.00222105,0.00275644,0.00013989,-0.00018945,-0.00047932,-0 .00010572,0.00061833,0.00049285,-0.00002412,-0.00077419,-0.00067497,0. 00243531,0.00125872,-0.00041352,-0.00511100,-0.00280221,-0.00281657,-0 .01468006,-0.04328239,-0.01915337,0.04193710,-0.03134489,0.04599697,-0 .00741347,-0.29698157,-0.00309928,-0.03309283,0.60153576,0.00001758,-0 .00017582,-0.00066649,-0.00806858,-0.03564841,-0.00210009,-0.00385392, 0.00225298,0.00264618,-0.00034184,0.00040543,-0.00147755,-0.00010733,- 0.00010071,0.00056461,-0.00001276,0.00012528,-0.00003870,-0.00004246,0 .00008219,0.00004259,0.00039824,-0.00025959,-0.00029386,0.00010180,0.0 0058439,-0.00072614,-0.00003231,0.00004390,0.00011063,-0.00002325,-0.0 0008132,-0.00011135,0.00009269,0.00003302,0.00009468,-0.00036419,0.000 14911,-0.00074841,-0.00044850,-0.00077652,0.00189396,-0.00716972,-0.01 772073,-0.00724452,0.00969676,0.01603135,0.01591481,-0.02474131,0.0464 1985,-0.08174287,0.30542537,-0.00846679,0.42697006,0.00003439,-0.00052 707,-0.00103879,0.00436736,0.00431815,-0.00203218,-0.03762156,0.003139 04,-0.03637541,-0.00072102,-0.00007689,-0.00080108,0.00049460,-0.00035 736,0.00029091,-0.00002678,0.00026239,-0.00020413,0.00011723,0.0000615 5,0.00013103,0.00049105,0.00004595,-0.00041626,0.00000235,0.00088411,0 .00054469,-0.00003857,0.00005916,0.00014560,-0.00002510,-0.00023491,-0 .00019029,0.00006509,0.00022287,0.00031179,-0.00131676,-0.00067259,0.0 0069650,0.00158252,0.00109919,-0.00066699,0.01335205,0.04296440,0.0034 3200,-0.02385652,0.00340747,-0.02797781,0.01064633,-0.05779365,0.01055 642,-0.16238024,-0.06320589,-0.13422659,0.34055079,0.00111725,-0.00080 128,-0.00515199,0.00138678,-0.00194933,0.00051257,-0.00500097,0.018328 88,-0.01383280,0.00008050,-0.00107849,-0.00486908,0.00083887,-0.000389 79,0.00278753,0.00015927,0.00089104,-0.00157526,-0.00047104,-0.0001586 4,0.00050080,0.00207478,-0.00114742,-0.00198005,0.00047253,0.00430789, -0.00483814,-0.00025678,0.00035332,0.00088291,0.00019642,-0.00119760,- 0.00079652,-0.00000869,0.00134495,0.00119790,-0.00418824,0.00030575,-0 .00216501,0.00076793,-0.00255707,0.01800976,0.00533137,-0.01683318,0.0 0349142,0.00590345,0.00189809,0.00460713,-0.01848635,-0.02555328,-0.02 356866,-0.08315610,-0.12360380,-0.09286913,0.00786770,0.28551639,0.000 45337,-0.00037438,-0.00108245,-0.00263600,0.00300451,0.00250009,-0.034 18720,0.00182785,-0.03313885,-0.00056445,0.00003966,-0.00159814,0.0003 5783,-0.00040999,0.00065882,0.00001642,0.00002786,-0.00021417,0.000267 86,-0.00015614,0.00001657,0.00007054,0.00040752,-0.00061794,0.00009407 ,0.00103025,-0.00041942,-0.00005198,0.00007264,0.00017689,0.00007946,- 0.00012304,-0.00002417,-0.00001756,0.00002913,0.00007372,-0.00167858,- 0.00040945,0.00020659,0.00044806,0.00198110,0.00284524,0.00578091,0.05 836942,0.01402049,-0.03118111,0.00347756,-0.03446381,0.00601556,-0.067 47959,0.01509013,-0.12736572,-0.07378477,-0.18169497,0.30774132,-0.003 99924,0.40155532,-0.00038332,0.00063039,0.00336262,0.00085060,-0.00104 149,0.00053862,-0.11388671,-0.06120316,-0.07361566,-0.00146705,0.00301 542,-0.00081762,-0.00047076,-0.00019493,-0.00070953,0.00000257,-0.0008 8636,0.00029905,-0.00054621,0.00004097,-0.00054932,-0.00166685,0.00038 976,0.00084251,0.00003901,-0.00248616,0.00111050,0.00011422,-0.0001760 1,-0.00042633,-0.00003462,0.00042958,0.00075430,0.00006609,-0.00044815 ,-0.00075433,0.00387135,0.00274874,0.00096510,0.00285458,0.01560090,-0 .00783062,-0.07302745,-0.03323959,-0.01380948,0.01130143,-0.01918849,0 .01305225,-0.00480466,0.01651416,-0.01094614,-0.02695122,-0.00923161,- 0.02113422,-0.13493241,0.08544658,-0.11071978,0.34338393,-0.00075040,0 .00032092,0.00343677,-0.00074589,0.00151554,-0.00244583,-0.07359756,-0 .11681668,-0.05190824,0.00039710,0.00063493,0.00353571,-0.00008409,-0. 00025901,-0.00179766,-0.00015135,-0.00089297,0.00123440,0.00040840,0.0 0019383,-0.00080034,-0.00147146,0.00028056,0.00096583,-0.00018373,-0.0 0273409,0.00299445,0.00015133,-0.00021830,-0.00053752,-0.00024105,0.00 085231,0.00080605,0.00036603,-0.00127219,-0.00122484,0.00251024,0.0029 3043,-0.00015020,-0.00372012,-0.01557771,0.00372529,0.02663666,-0.2946 5614,0.04079951,-0.04824859,-0.02956302,-0.05391127,0.01446380,-0.0501 8480,0.03101962,0.00705084,0.04253379,0.01102042,0.06805872,-0.1417187 1,0.08631720,0.00145350,0.59912506,-0.00075378,0.00027589,0.00377398,- 0.00147383,-0.00329335,-0.00084024,-0.07201519,-0.05074483,-0.09951262 ,-0.00205218,0.00331565,0.00105545,-0.00077577,-0.00020951,-0.00146116 ,-0.00009935,-0.00079228,0.00071608,0.00039952,-0.00022942,-0.00066582 ,-0.00125690,0.00001331,0.00159297,-0.00040657,-0.00289636,0.00317286, 0.00014377,-0.00020991,-0.00051448,-0.00012169,0.00068313,0.00058905,0 .00007255,-0.00051859,-0.00082232,0.00456495,0.00262396,0.00040885,-0. 00456910,0.01681134,-0.00705827,-0.01846098,-0.00884461,-0.07731666,0. 01684503,-0.01782107,0.01999889,-0.00919841,0.02929038,-0.01260969,-0. 02572258,-0.01767371,-0.03271309,-0.11168382,0.10520059,-0.17572331,0. 23908813,-0.05903420,0.38842949,0.00036127,-0.00422575,-0.00206701,-0. 00052187,0.00055677,0.00030227,0.00112634,-0.00097591,-0.00061285,0.00 362604,-0.00453404,-0.00318482,0.00101788,-0.00026228,-0.00171464,-0.0 0006067,-0.00033056,0.00125585,-0.00026946,0.00072357,-0.00053946,-0.0 0593650,-0.00003968,0.00332138,-0.00926066,-0.00327449,0.02258699,0.00 001034,-0.00001529,-0.00004220,-0.00005450,0.00072501,0.00063149,0.000 10245,-0.00131022,-0.00090282,-0.00932063,0.00674390,0.02828399,-0.074 00725,0.01707640,0.03648555,0.00399426,-0.01219843,-0.00410589,-0.0032 1158,0.00293173,-0.00353450,0.00322918,-0.00328504,-0.00027685,0.00162 255,0.00144979,-0.00035437,0.00028549,0.00299023,-0.00020413,-0.002691 88,0.00263601,-0.00070624,0.18333534,-0.00748792,-0.02647123,0.0231605 6,-0.00000295,-0.00059961,-0.00093848,-0.00212402,-0.00067024,0.001743 77,0.00654307,-0.04302161,-0.03926584,0.00213143,0.00082600,-0.0015563 8,-0.00009906,-0.00041289,0.00123747,-0.00004460,0.00058257,-0.0009682 6,-0.00343143,0.00164213,0.00261174,-0.00147706,0.01568075,0.01041199, 0.00007186,-0.00009768,-0.00025649,-0.00017008,0.00083769,0.00066229,- 0.00004471,-0.00166031,-0.00074341,0.00633061,0.00444385,0.00274203,-0 .00170359,-0.09922479,-0.03509940,-0.00178613,0.00737295,0.00467848,0. 00365209,-0.00111212,0.00119135,-0.00192598,0.00288390,0.00190012,-0.0 0222485,-0.00189810,0.00119983,0.00057832,-0.00140187,-0.00088628,0.00 297882,-0.00072480,0.00354659,0.02852651,0.66278214,-0.00165490,0.0197 8726,0.00485427,0.00088737,0.00001963,0.00089304,0.00148039,0.00187182 ,-0.00575440,0.00107235,-0.00871729,-0.00315129,-0.00031287,-0.0002591 0,0.00164558,-0.00030849,-0.00060490,0.00167074,-0.00023749,0.00102558 ,-0.00118926,0.00047138,0.00141493,0.00345052,0.02677413,0.01148980,-0 .09306597,-0.00011927,0.00015877,0.00042751,-0.00017527,0.00118488,0.0 0037992,0.00015717,-0.00234357,-0.00165929,0.01974348,0.00013440,-0.02 061917,0.04841086,-0.05191773,-0.17233962,-0.01305226,0.01845907,-0.03 579322,-0.00347205,-0.00370301,0.00157889,0.00150737,-0.00319518,-0.00 346751,0.00200533,0.00140244,0.00013560,0.00207817,-0.00254287,0.00071 779,0.00031867,0.00290305,0.00281546,-0.14330332,-0.03716767,0.5892822 3,-0.03723637,0.00692436,0.00062554,0.00025791,-0.00021472,0.00027077, 0.00102538,-0.00041516,-0.00077819,-0.00176986,0.00121649,-0.00193658, -0.00025768,-0.00038176,-0.00028248,-0.00003336,0.00007839,0.00001680, -0.00007671,0.00005964,-0.00004522,-0.00037088,-0.00007454,-0.00005483 ,-0.07297558,0.02328034,0.04125037,-0.00004650,0.00005835,0.00017733,0 .00003549,-0.00005868,0.00000306,0.00005053,0.00002822,0.00004164,0.00 014532,0.00010487,0.00058739,0.00652007,-0.00820080,0.01362562,-0.0038 0854,0.00698027,-0.00051427,-0.00203317,-0.00196735,0.00068399,0.00130 501,-0.00136399,-0.00186876,0.00125822,0.00023337,0.00017792,0.0005488 6,0.00058285,-0.00014058,-0.00050774,0.00019002,0.00020231,-0.06390871 ,-0.03481412,0.05689864,0.16017837,-0.00113952,-0.08752997,0.01240926, -0.00025478,-0.00082117,-0.00048315,0.00171799,-0.00007793,0.00216068, -0.00145940,-0.00256134,0.00290088,-0.00005073,0.00077369,-0.00211253, 0.00001804,-0.00007892,-0.00011861,0.00004049,-0.00018894,0.00008754,0 .00109107,0.00007285,-0.00042527,0.03593207,-0.13201343,-0.12789587,0. 00002449,-0.00004455,-0.00006971,-0.00001248,-0.00003852,-0.00012717,- 0.00004198,0.00022017,-0.00000452,0.00088133,-0.00039698,-0.00276796,0 .00654847,0.01354494,0.00109119,-0.00087985,0.00349599,-0.00038159,-0. 00165423,-0.00097133,-0.00017786,0.00066546,-0.00002488,-0.00048232,0. 00068385,-0.00151726,0.00050460,0.00163454,0.00313762,0.00104059,-0.00 346366,-0.00224069,-0.00255670,-0.03868481,-0.17579382,0.10776253,0.02 136281,0.42374155,0.00067004,-0.01979822,-0.04121035,-0.00033903,0.000 12919,-0.00040985,-0.00072608,-0.00012822,0.00173323,0.00045136,0.0035 6063,0.00252881,-0.00056281,-0.00064295,-0.00136742,0.00006790,0.00036 375,-0.00073592,0.00013829,-0.00039109,0.00078478,0.00061592,-0.000704 59,-0.00083055,0.04312588,-0.08378738,-0.22043399,0.00017082,-0.000199 65,-0.00060287,0.00008904,-0.00062430,-0.00017124,0.00008153,0.0010657 7,0.00079920,-0.00609585,-0.00121805,0.00207650,0.00415894,0.01230434, -0.03948281,0.00658389,-0.00958872,0.00039731,0.00198664,0.00240002,-0 .00081576,-0.00173135,0.00156525,0.00205240,-0.00114534,-0.00061981,0. 00006940,-0.00154944,0.00071407,-0.00068480,0.00045733,-0.00102546,-0. 00118166,0.06304931,0.11348515,-0.23062693,-0.15013887,-0.06784182,0.6 5595223,-0.04343926,0.00205059,0.04257572,0.00046950,0.00085027,0.0006 8502,-0.00077044,-0.00048918,-0.00094486,0.00151458,0.00126866,-0.0016 5975,0.00031138,-0.00061048,0.00169446,-0.00001317,0.00004886,0.000080 14,-0.00007347,0.00014196,-0.00007318,-0.00009777,-0.00002316,0.000160 91,0.01580556,0.00098447,-0.00097428,-0.00004012,0.00001954,0.00004585 ,0.00000170,0.00002441,-0.00001295,0.00000781,-0.00015458,-0.00003122, 0.00031009,0.00028269,-0.00021272,0.00013408,-0.00128755,0.00091069,-0 .00119579,0.00003330,-0.00061256,0.00002655,0.00016640,0.00034666,0.00 015591,-0.00116883,-0.00062417,-0.00001999,0.00209699,-0.00041378,-0.0 0061283,-0.00343201,-0.00085457,0.00166561,0.00211450,0.00211325,0.000 44133,0.00221769,-0.00200284,0.00141548,-0.01136039,0.00996295,0.11859 748,0.00523434,-0.05620017,-0.01999968,-0.00083089,-0.00121936,-0.0011 4751,0.00104139,0.00081862,0.00177493,0.00078117,-0.00020700,0.0005482 1,0.00000935,0.00017178,-0.00024047,0.00009004,-0.00000888,-0.00032121 ,0.00016517,-0.00029224,0.00020503,0.00027658,-0.00010921,-0.00038065, -0.01686699,-0.07490846,0.07059178,-0.00000410,0.00001615,0.00001610,- 0.00000751,-0.00014117,-0.00001191,-0.00007423,0.00045487,0.00027417,- 0.00113131,-0.00027054,0.00059070,-0.00196399,0.00252001,-0.00542915,0 .00326912,-0.00145538,0.00141733,0.00031621,0.00018624,-0.00059226,-0. 00036737,0.00183254,0.00137298,-0.00004765,-0.00301356,0.00069945,0.00 059999,0.00556176,0.00104038,-0.00270075,-0.00361023,-0.00372277,-0.00 126636,-0.01409039,0.00790607,0.00232538,-0.01156665,-0.00194737,0.020 24045,0.69931807,0.04356752,-0.00664527,-0.19743392,-0.00178239,-0.003 07958,-0.00256441,0.00308076,0.00200783,0.00353265,0.00105024,-0.00439 666,0.00316291,-0.00023867,0.00109847,-0.00205266,0.00011174,-0.000184 11,-0.00029666,0.00032793,-0.00050261,0.00027609,0.00035067,-0.0000649 0,-0.00044466,-0.00079352,0.00345005,0.01520533,0.00009286,-0.00012588 ,-0.00031904,-0.00003325,-0.00008013,0.00005476,-0.00010826,0.00068034 ,0.00019163,-0.00122986,-0.00042789,0.00069046,-0.00338966,0.00473319, -0.00506919,0.00513965,0.00003079,0.00372382,-0.00033833,-0.00075869,- 0.00121195,-0.00018595,0.00363744,0.00217069,0.00050256,-0.00728909,0. 00187081,0.00231962,0.01351667,0.00290779,-0.00696502,-0.00845895,-0.0 0852101,-0.00050744,-0.00760188,0.00754202,0.00994566,0.04280446,-0.03 457976,-0.10322472,-0.10514321,0.49132500,0.00750272,0.00314013,0.0110 8286,-0.00013009,-0.00014939,-0.00015700,0.00010029,0.00005005,0.00018 032,-0.00030892,-0.00109074,0.00027561,0.00000095,0.00005397,-0.000513 27,0.00000666,-0.00005348,0.00003732,-0.00000238,0.00000957,-0.0000737 9,-0.00001759,0.00007375,0.00005429,-0.07304058,-0.02354522,0.03365972 ,0.00021741,0.00004372,0.00012902,-0.00001286,0.00007403,0.00002459,-0 .00002530,-0.00005872,-0.00004011,0.00043252,0.00005357,-0.00000224,-0 .00190430,0.00121372,0.00109251,0.00046482,-0.00009629,-0.00023480,0.0 0016084,0.00006025,-0.00000713,-0.00012604,0.00022431,0.00021993,0.000 05843,-0.00040444,0.00017327,-0.00015372,0.00094707,-0.00003842,-0.000 19813,-0.00067717,-0.00034513,0.00549083,0.00161297,-0.00179571,-0.003 48117,-0.00173435,0.02583189,-0.06556200,0.02439710,0.01446538,0.19335 895,0.01565086,-0.01462184,-0.05808017,0.00206028,0.00319925,0.0029004 5,-0.00270667,-0.00222584,-0.00381676,-0.00080089,0.00448022,-0.002562 88,0.00014761,-0.00122121,0.00176489,-0.00018114,0.00007109,0.00065201 ,-0.00038028,0.00067963,-0.00048193,-0.00049727,0.00025879,0.00083261, -0.02008647,-0.19292359,0.09150876,-0.00010720,0.00017675,0.00042466,0 .00001450,0.00029940,-0.00000950,0.00015641,-0.00103885,-0.00052939,0. 00248231,0.00059364,-0.00175548,0.00474475,-0.00485504,0.01007240,-0.0 0744534,0.00305429,-0.00422976,-0.00048078,-0.00005446,0.00152332,0.00 074469,-0.00452144,-0.00321443,-0.00002771,0.00786803,-0.00189893,-0.0 0175729,-0.01440035,-0.00274697,0.00666728,0.00898862,0.00900639,0.006 32367,0.01478708,-0.03075997,-0.01689494,-0.01378540,0.05545777,0.0118 7002,-0.27469531,-0.03502653,-0.01811239,0.61077436,0.00928284,-0.0072 1484,-0.02840307,0.00009489,0.00022661,0.00014001,-0.00028575,-0.00007 740,0.00011596,0.00060917,0.00122551,-0.00086733,0.00010116,-0.0001389 6,0.00028186,-0.00001861,0.00002738,0.00005278,-0.00001546,0.00005059, 0.00003546,-0.00006215,-0.00004103,0.00011661,0.03406163,0.10411131,-0 .20464365,0.00016617,-0.00013524,-0.00036649,0.00000449,-0.00000257,-0 .00000442,0.00001484,-0.00003279,0.00000199,-0.00024962,0.00009167,0.0 0020722,-0.00092642,0.00054425,-0.00295913,0.00072171,-0.00126497,-0.0 0002121,0.00043188,0.00034273,-0.00000719,-0.00038955,0.00009076,0.000 23798,-0.00020722,0.00027436,-0.00005040,-0.00051421,-0.00046661,-0.00 028362,0.00048982,0.00019897,0.00013017,-0.00069743,-0.00886275,0.0078 2588,0.02582244,0.00500857,-0.09418811,0.01514201,-0.08138256,-0.11459 132,-0.12878493,0.02782438,0.65759155,0.00519731,0.00041526,0.00006356 ,-0.00005888,-0.00010281,-0.00008709,0.00009917,0.00007349,0.00015822, -0.00025313,0.00004657,0.00014673,0.00002013,0.00003108,-0.00011297,-0 .00000105,-0.00001283,0.00001859,-0.00000104,0.00000709,-0.00001340,-0 .00006891,0.00001926,0.00004553,-0.00376891,-0.00102743,0.01128248,0.0 0029689,-0.00015286,-0.00042030,-0.00000417,0.00001574,0.00001778,-0.0 0000659,-0.00003375,-0.00001623,0.00007709,0.00007627,0.00014262,-0.00 068018,0.00004785,-0.00020720,0.00013032,-0.00009365,-0.00006719,0.000 03480,0.00000474,-0.00007530,-0.00005200,0.00018367,0.00011263,-0.0000 2639,-0.00028463,0.00004325,0.00007027,0.00041574,0.00012229,-0.000200 83,-0.00027557,-0.00027637,0.00083951,-0.00009872,0.00070815,0.0058347 0,-0.00141725,-0.00013399,0.00271262,0.00415768,0.00417092,-0.07295969 ,0.01249227,0.03486273,0.18644755,-0.00030922,-0.00409206,0.00120280,0 .00005574,0.00013323,0.00009248,-0.00019260,-0.00009571,-0.00017265,0. 00001795,0.00018950,-0.00044570,0.00004629,-0.00001654,0.00007026,0.00 000112,0.00000565,-0.00001439,-0.00000567,-0.00000653,0.00000323,0.000 01109,-0.00000849,-0.00002403,-0.00579564,0.01380361,0.02105134,-0.000 17096,0.00083910,0.00046777,0.00000237,-0.00000806,-0.00001151,0.00000 248,0.00001633,0.00001029,-0.00006565,-0.00000968,0.00001487,-0.000077 84,-0.00028511,0.00002280,-0.00005587,-0.00022090,-0.00018363,0.000079 87,0.00011269,0.00004041,-0.00002431,-0.00010553,-0.00002785,-0.000060 94,0.00032466,-0.00009763,-0.00015404,-0.00062047,-0.00016150,0.000381 90,0.00038591,0.00039494,-0.00034725,0.00055674,0.00139267,-0.00088562 ,-0.00116762,0.00483100,0.00882122,-0.01151851,-0.03241613,0.01379015, -0.11861656,-0.04337581,-0.03153713,0.67044719,0.00020540,-0.00064191, 0.00492902,0.00018274,0.00035609,0.00028275,-0.00043574,-0.00027156,-0 .00048777,-0.00033033,-0.00029680,0.00027488,-0.00006857,0.00001475,-0 .00020100,-0.00001400,0.00000499,0.00000053,-0.00002652,-0.00000004,0. 00000223,0.00007570,-0.00000359,-0.00004624,0.01159145,0.00137586,-0.0 4629741,-0.00044851,0.00045975,0.00187405,0.00000868,-0.00000898,-0.00 003358,0.00002188,0.00001264,-0.00002483,-0.00006699,-0.00010052,-0.00 018220,0.00031251,0.00066384,0.00047683,-0.00038895,-0.00039452,-0.000 60956,0.00008424,0.00021031,0.00012976,-0.00003194,-0.00037904,-0.0002 1131,-0.00010155,0.00087133,-0.00025376,-0.00031623,-0.00168659,-0.000 37274,0.00094746,0.00105424,0.00111532,0.00078099,-0.00032681,-0.00236 650,-0.00008058,0.00683323,0.00564112,0.00394512,-0.01469051,-0.009230 02,0.03454325,-0.03775020,-0.19485065,-0.11166819,-0.02858511,0.625861 97,-0.00017340,-0.00023123,0.00008768,0.00005114,0.00008341,0.00007205 ,-0.00006860,-0.00004837,-0.00008488,-0.00001442,0.00003041,-0.0000220 4,-0.00000762,-0.00002268,0.00000400,-0.00000417,0.00000238,0.00001667 ,-0.00000643,0.00001363,-0.00000632,-0.00001174,0.00000277,0.00001581, 0.00172907,0.00103040,0.00017803,-0.00136669,0.00004250,0.00046446,0.0 0000073,0.00000458,-0.00000197,0.00000520,-0.00001761,-0.00001382,0.00 001669,0.00000628,-0.00001292,-0.00004600,-0.00004124,0.00008855,-0.00 011331,-0.00001389,-0.00012631,0.00000818,0.00002282,0.00003593,-0.000 00418,-0.00010050,-0.00006436,-0.00001079,0.00019080,-0.00005002,-0.00 005387,-0.00035153,-0.00006963,0.00016076,0.00021260,0.00021171,0.0000 0122,0.00016262,-0.00023186,0.00008706,0.00013988,0.00121962,0.0002974 6,-0.00065457,0.00012787,0.00049720,-0.00445542,0.00960804,-0.07055258 ,-0.00445162,0.02821271,0.16591967,0.00013336,-0.00085669,-0.00032678, -0.00012015,-0.00016849,-0.00016154,0.00013399,0.00011723,0.00014679,0 .00005810,-0.00017686,-0.00000191,0.00000662,0.00006477,0.00000668,0.0 0001895,-0.00000238,-0.00006779,0.00002254,-0.00005595,0.00003109,0.00 006976,-0.00001796,-0.00008292,0.00157030,-0.00158840,-0.00555259,0.00 001016,0.00084465,-0.00072209,-0.00000023,-0.00002641,-0.00000926,-0.0 0001597,0.00008532,0.00005190,-0.00015463,-0.00004373,0.00005330,-0.00 015326,0.00030772,-0.00025920,0.00032995,-0.00011203,0.00013978,-0.000 00267,0.00001651,-0.00007736,-0.00000175,0.00021660,0.00015962,0.00000 626,-0.00037234,0.00007572,0.00009945,0.00067942,0.00013203,-0.0003231 5,-0.00042645,-0.00039458,0.00007010,-0.00073128,-0.00003289,0.0002238 1,0.00147252,-0.00041496,0.00066137,-0.00068860,-0.00223703,-0.0007440 7,0.01699402,-0.00130082,-0.01788208,-0.20875268,0.12088847,-0.0533875 4,0.73338108,0.00002603,0.00130010,-0.00005920,-0.00017547,-0.00029703 ,-0.00025469,0.00029507,0.00020013,0.00033074,0.00012138,-0.00009046,0 .00005689,0.00001760,0.00004883,0.00000923,0.00001759,-0.00000845,-0.0 0003997,0.00002720,-0.00003798,0.00002033,0.00000505,-0.00001103,-0.00 002833,-0.00054090,-0.00362030,0.00342887,0.00045427,-0.00085201,-0.00 286710,-0.00000471,-0.00001046,0.00001341,-0.00001952,0.00004890,0.000 03958,-0.00007223,0.00002176,0.00013667,-0.00033521,0.00007914,-0.0005 0044,0.00043577,0.00006658,0.00037562,-0.00003744,-0.00008717,-0.00012 505,0.00000154,0.00035073,0.00022619,0.00005019,-0.00069858,0.00017911 ,0.00021798,0.00129920,0.00027453,-0.00066509,-0.00080141,-0.00080741, -0.00020803,-0.00061278,0.00114958,0.00149016,-0.00067363,-0.00466286, -0.00009772,0.00217869,-0.00031424,0.00823551,0.01473819,-0.03584058,0 .03289545,0.06664901,-0.22243382,-0.12665216,0.01456345,0.64995910,0.0 0013981,0.00013563,0.00000610,-0.00001779,-0.00003426,-0.00002775,0.00 003629,0.00002165,0.00003771,0.00000972,-0.00000148,0.00000908,-0.0000 0303,0.00000673,-0.00000248,0.00000273,0.00000035,-0.00000831,0.000004 46,-0.00000679,0.00000509,0.00000867,-0.00000380,-0.00000972,0.0003217 1,0.00001893,0.00101885,0.00167910,-0.00090499,-0.00064398,-0.00000016 ,-0.00000402,-0.00000005,-0.00000172,0.00001107,0.00000740,-0.00002128 ,-0.00000895,0.00000345,0.00007570,-0.00002063,-0.00004287,0.00004330, 0.00002837,0.00007068,-0.00000936,-0.00001812,-0.00001222,0.00000426,0 .00003548,0.00001957,0.00000988,-0.00008023,0.00002331,0.00002607,0.00 015512,0.00002862,-0.00007759,-0.00009373,-0.00009610,-0.00020754,-0.0 0004005,0.00015725,-0.00037101,-0.00019418,-0.00064146,-0.00011132,0.0 0015085,-0.00007482,0.00612757,-0.00052800,0.00001916,0.00326347,-0.01 367889,0.01487034,-0.07682321,0.03216640,0.06379224,0.16636798,-0.0000 7559,-0.00007381,0.00013272,0.00004092,0.00007752,0.00006126,-0.000077 30,-0.00003881,-0.00008698,-0.00001511,0.00003286,-0.00006690,-0.00000 133,-0.00001234,0.00002464,-0.00000168,0.00000615,-0.00000116,-0.00000 505,0.00000530,-0.00000174,0.00001029,0.00000045,-0.00000658,0.0002853 8,0.00063615,-0.00088119,-0.00248438,0.00240074,0.00992685,0.00000166, -0.00000325,-0.00000632,0.00000280,-0.00000314,-0.00000017,-0.00000566 ,-0.00001552,-0.00003248,0.00007301,-0.00002266,0.00013009,-0.00008747 ,-0.00005299,-0.00010320,0.00001769,0.00003807,0.00002981,-0.00000226, -0.00008497,-0.00004886,-0.00001977,0.00017998,-0.00005050,-0.00005967 ,-0.00033185,-0.00007301,0.00017060,0.00019955,0.00020681,0.00004263,0 .00013622,-0.00023553,-0.00049456,0.00039422,0.00135995,0.00009098,-0. 00127678,-0.00010871,-0.00087932,-0.00201729,0.00661716,-0.00241586,0. 05776439,-0.00685554,0.01642783,-0.15431387,-0.03630744,-0.03296217,0. 68277850,0.00000032,-0.00062890,-0.00005635,0.00009340,0.00015042,0.00 013352,-0.00013891,-0.00010382,-0.00017259,-0.00005873,0.00008089,-0.0 0006296,-0.00000138,-0.00003280,0.00001615,-0.00000949,0.00000380,0.00 002697,-0.00001488,0.00002471,-0.00001365,-0.00000832,0.00000721,0.000 02530,0.00125596,-0.00013967,-0.00438565,-0.00012656,0.00344174,0.0008 5016,0.00000182,0.00000860,-0.00000520,0.00000982,-0.00003394,-0.00002 431,0.00005894,0.00000293,-0.00008192,0.00021674,-0.00005989,0.0003316 7,-0.00026847,0.00003644,-0.00018414,-0.00000042,0.00002372,0.00006620 ,0.00001299,-0.00019326,-0.00013295,-0.00001472,0.00035922,-0.00008828 ,-0.00009808,-0.00066160,-0.00013556,0.00032511,0.00041156,0.00041414, 0.00016968,0.00030051,-0.00098179,-0.00075792,0.00073217,0.00204725,-0 .00006156,-0.00025781,0.00068332,-0.00000357,0.00502509,0.00463309,0.0 1139919,0.03876416,-0.05386101,0.06887349,-0.10090269,-0.31061493,-0.1 3430218,-0.04725782,0.70266417,0.00002514,-0.00007442,0.00023521,0.000 04775,0.00007442,0.00006736,-0.00007157,-0.00005394,-0.00007719,-0.000 04243,0.00002427,0.00001783,-0.00000564,-0.00001481,-0.00001504,-0.000 00680,0.00000024,0.00001898,-0.00000853,0.00001403,-0.00000741,-0.0000 1215,0.00000422,0.00001860,-0.00015506,0.00026812,-0.00049810,0.014080 16,0.00377769,0.00980077,0.00000096,0.00000666,-0.00000097,0.00000662, -0.00002057,-0.00001676,0.00003191,0.00000326,-0.00003023,0.00007703,- 0.00001626,0.00009080,-0.00011721,-0.00000360,-0.00008444,0.00000626,0 .00001260,0.00003181,-0.00000260,-0.00008882,-0.00006096,-0.00001023,0 .00017182,-0.00004128,-0.00005254,-0.00032124,-0.00006569,0.00016187,0 .00020051,0.00019619,0.00004498,0.00010594,-0.00020740,-0.00009153,0.0 0017565,0.00037238,-0.00008880,-0.00015773,-0.00003442,-0.00062768,0.0 0004142,0.00069524,-0.00600837,-0.00161001,-0.00269824,0.00447394,0.00 919559,0.00579936,-0.06670990,0.02981145,0.01215492,0.17010980,-0.0000 2996,0.00031651,0.00033970,-0.00012723,-0.00019764,-0.00017767,0.00017 163,0.00012871,0.00020077,0.00005717,-0.00016349,0.00008311,0.00000262 ,0.00005410,-0.00003354,0.00001471,-0.00000511,-0.00004694,0.00002171, -0.00004207,0.00002340,0.00003464,-0.00001330,-0.00005223,-0.00069450, -0.00013608,0.00249563,0.00376696,0.01510729,-0.01499745,-0.00000180,- 0.00001669,0.00000137,-0.00001364,0.00006051,0.00003798,-0.00010785,-0 .00002069,0.00008438,-0.00021392,0.00018084,-0.00035326,0.00034873,-0. 00005497,0.00022134,-0.00000680,-0.00002208,-0.00008554,-0.00000792,0. 00024841,0.00017104,0.00001945,-0.00045606,0.00010769,0.00012611,0.000 83693,0.00016903,-0.00040338,-0.00051693,-0.00050801,-0.00015557,-0.00 041947,0.00084210,0.00059964,-0.00009700,-0.00183619,0.00015881,-0.000 30943,-0.00103637,0.00042553,-0.00087286,-0.00155323,-0.00186061,-0.05 518803,0.02328670,0.02058590,-0.00918869,-0.07906818,0.01744047,-0.309 79859,0.00974803,-0.03991480,0.64896133,0.00028785,0.00014388,-0.00101 541,-0.00015707,-0.00024410,-0.00022054,0.00023269,0.00017827,0.000247 16,0.00013439,-0.00003257,-0.00009996,0.00002415,0.00004112,0.00007574 ,0.00002178,0.00000012,-0.00006255,0.00002603,-0.00004343,0.00002164,0 .00003415,-0.00001267,-0.00005785,-0.00009287,-0.00112144,0.00081247,0 .00979729,-0.01501634,-0.01872204,-0.00000327,-0.00002148,0.00000450,- 0.00002216,0.00006285,0.00005542,-0.00009152,-0.00000152,0.00010123,-0 .00024884,-0.00001040,-0.00025541,0.00035896,0.00003728,0.00026892,-0. 00002652,-0.00004645,-0.00010257,0.00001463,0.00028909,0.00019671,0.00 003413,-0.00056114,0.00013144,0.00017549,0.00104493,0.00022148,-0.0005 2914,-0.00065052,-0.00063553,-0.00006855,-0.00028958,0.00057107,0.0001 8598,-0.00069399,-0.00080820,-0.00019310,0.00083302,0.00038097,0.00055 659,-0.00006229,-0.00278609,-0.00250464,0.02258329,-0.00346035,0.00213 609,-0.03287811,0.00905711,0.01630580,-0.04180919,-0.11521354,-0.12133 511,-0.00239757,0.63811749,-0.00045294,0.00003026,-0.00052571,0.000002 12,-0.00000007,0.00000074,0.00001378,0.00000760,0.00000737,0.00003920, 0.00004702,-0.00004273,0.00000146,-0.00001058,0.00003443,0.00000113,0. 00000200,0.00000022,0.00000089,0.00000296,-0.00000124,-0.00000071,0.00 000021,0.00000304,-0.00035430,-0.00026045,-0.00021732,0.00173565,0.000 10462,-0.00122350,-0.00000039,-0.00000023,0.00000073,-0.00000111,-0.00 000315,0.00000177,0.00000967,0.00000237,-0.00000504,0.00002234,-0.0000 6187,0.00003362,-0.00001176,0.00004285,0.00001416,-0.00000497,-0.00001 004,0.00000366,0.00000596,-0.00000735,-0.00000640,0.00000696,-0.000001 43,0.00000396,0.00000635,0.00001598,0.00000144,-0.00002141,-0.00001600 ,-0.00001532,-0.00006392,0.00006503,-0.00009033,0.00022787,-0.00021522 ,0.00025614,0.00001601,0.00051769,0.00070221,0.00633850,0.00016560,-0. 00012166,0.00399617,0.02023955,0.00147459,-0.00881753,-0.00229076,0.01 212717,0.01250633,-0.01034198,-0.00981352,-0.06777525,-0.00586962,0.02 769062,0.16758059,-0.00010442,-0.00005752,0.00001360,0.00004875,0.0000 6932,0.00006631,-0.00005006,-0.00004316,-0.00005385,-0.00001254,0.0001 0076,-0.00005428,0.00000690,-0.00002400,0.00001237,-0.00000722,0.00000 056,0.00002545,-0.00000824,0.00001928,-0.00000996,-0.00001925,0.000006 20,0.00002928,-0.00045067,0.00094758,0.00106602,0.00168332,-0.00498332 ,-0.00484346,0.00000037,0.00000996,0.00000068,0.00000629,-0.00002944,- 0.00001899,0.00004516,0.00001292,-0.00003062,0.00007155,-0.00008909,0. 00008182,-0.00012265,0.00003690,-0.00006452,-0.00000083,-0.00000116,0. 00003066,0.00000045,-0.00008743,-0.00006579,-0.00000527,0.00015577,-0. 00003332,-0.00004033,-0.00028347,-0.00005519,0.00012380,0.00017047,0.0 0015669,0.00000241,0.00013609,-0.00014900,0.00006893,0.00005314,-0.000 17692,0.00037889,0.00007719,-0.00130248,0.00056602,-0.00643671,0.00154 286,0.00946352,-0.00748298,-0.03464245,-0.00288965,-0.00240667,0.01047 786,-0.00011144,-0.04156932,0.01711035,-0.01831295,-0.20849356,0.12312 225,-0.05250383,0.74038452,-0.00045346,-0.00007834,0.00139633,-0.00001 486,-0.00001081,-0.00001520,-0.00002170,-0.00000924,-0.00001042,-0.000 04320,-0.00019077,0.00015330,-0.00001818,0.00003365,-0.00008789,0.0000 0134,-0.00000353,-0.00001408,0.00000484,-0.00001927,0.00001324,0.00003 127,-0.00000836,-0.00003080,-0.00019846,0.00035916,-0.00025443,-0.0017 4612,0.00165012,0.00806090,0.00000138,-0.00000739,-0.00000730,0.000001 47,0.00003049,0.00000578,-0.00007569,-0.00003779,-0.00000131,-0.000013 82,0.00026882,-0.00014048,0.00010079,-0.00013242,-0.00000314,0.0000204 3,0.00003462,-0.00000906,-0.00001851,0.00003237,0.00003209,-0.00001368 ,-0.00001608,-0.00000148,-0.00001901,0.00001454,-0.00001141,0.00002869 ,-0.00000351,0.00000619,-0.00006751,-0.00027104,0.00024686,0.00031369, 0.00100588,-0.00038933,0.00052198,-0.00199659,-0.00174514,-0.00006888, 0.00334051,0.00594492,0.00480384,-0.07955732,0.01145611,0.01243037,0.0 0817246,-0.05969598,-0.01324533,0.05952395,0.04436026,0.03180874,0.071 60849,-0.21534653,-0.12579996,0.01874785,0.64501916,-0.00017759,0.0003 1825,0.00059279,0.00003317,0.00004990,0.00004476,-0.00004756,-0.000042 71,-0.00005488,-0.00004633,-0.00003147,0.00007566,-0.00001505,-0.00000 148,-0.00003265,-0.00000322,-0.00000041,0.00000961,-0.00000218,0.00000 451,-0.00000001,0.00000503,0.00000129,0.00000464,0.00052436,0.00123449 ,0.00038197,-0.00136938,0.00029223,0.00026983,0.00000058,0.00000163,-0 .00000292,0.00000461,-0.00000540,-0.00001071,-0.00000651,-0.00000829,- 0.00003119,0.00013757,0.00004113,0.00004726,-0.00007825,-0.00002866,-0 .00004656,0.00000770,0.00001140,0.00001532,-0.00000325,-0.00005730,-0. 00003710,-0.00000824,0.00011830,-0.00002921,-0.00003202,-0.00023348,-0 .00004959,0.00011635,0.00014617,0.00014221,-0.00000390,0.00000864,-0.0 0009827,-0.00030785,0.00046675,-0.00024758,0.00133796,-0.00085637,0.00 097875,0.00265402,0.01023656,0.00480328,-0.07283676,0.01596670,0.01747 677,0.01128299,-0.00053523,-0.01335012,-0.00856228,0.00991780,0.006977 67,0.00404104,-0.01313656,0.01512852,-0.07842396,0.03241435,0.06385640 ,0.17176144,0.00034865,-0.00016343,-0.00161234,0.00000152,-0.00001769, -0.00000479,0.00003295,-0.00000404,0.00001051,0.00003144,0.00015345,-0 .00008540,0.00001951,-0.00003574,0.00006753,-0.00000131,-0.00000224,0. 00002183,-0.00000425,0.00002127,-0.00001672,-0.00004752,0.00000743,0.0 0004480,-0.00011375,-0.00334585,0.00216344,0.00031924,0.00006623,-0.00 171149,-0.00000302,0.00001365,0.00001411,-0.00000218,-0.00003827,-0.00 001181,0.00010602,0.00006442,0.00001786,0.00001673,-0.00031312,0.00014 760,-0.00011760,0.00020280,0.00005590,-0.00003669,-0.00006725,0.000000 75,0.00003228,-0.00001281,-0.00002150,0.00003097,-0.00003265,0.0000213 0,0.00003674,0.00007200,0.00002629,-0.00005278,-0.00002796,-0.00004032 ,0.00001723,0.00046072,-0.00010028,-0.00030007,-0.00198721,0.00062297, -0.00080611,0.00469805,0.00355054,0.00647295,-0.01327688,-0.02140085,0 .02945397,-0.30445160,-0.04531271,-0.00987751,-0.03964647,0.05615941,0 .00959990,-0.03738472,-0.02916420,-0.00225981,0.05572570,-0.00684655,0 .01697490,-0.15715905,-0.03803091,-0.03261219,0.67826672,0.00040467,-0 .00103681,-0.00230162,-0.00011417,-0.00018456,-0.00016508,0.00022429,0 .00018571,0.00023872,0.00016103,0.00018407,-0.00030356,0.00005510,0.00 000600,0.00016481,0.00001779,0.00000883,-0.00004720,0.00002080,-0.0000 2341,0.00001477,0.00002458,-0.00000816,-0.00003603,0.00063355,-0.00304 794,-0.00036287,0.00030108,-0.00168591,-0.00194427,-0.00000279,-0.0000 1915,0.00000206,-0.00001951,0.00003762,0.00004789,-0.00006547,0.000010 43,0.00007546,-0.00018180,-0.00020818,-0.00017443,0.00026754,0.0000725 8,0.00022635,-0.00002504,-0.00004295,-0.00008032,0.00001146,0.00021861 ,0.00013889,0.00002533,-0.00045111,0.00010478,0.00015832,0.00086055,0. 00019134,-0.00048680,-0.00056272,-0.00056359,-0.00009881,-0.00011641,0 .00054782,-0.00007516,-0.00160730,-0.00012141,0.00128960,0.00245606,-0 .00326484,0.00622254,-0.03747106,-0.01000959,0.01288902,0.01036427,-0. 12282923,-0.01032124,0.01803542,0.04411115,0.00711268,-0.03065542,-0.0 2516976,0.01166845,0.03825829,-0.05397874,0.06877926,-0.10183450,-0.31 101162,-0.13626458,-0.04132521,0.71233437,-0.00001154,0.00002274,-0.00 013295,-0.00005463,-0.00008055,-0.00007453,0.00006349,0.00004892,0.000 06998,0.00003491,-0.00003432,-0.00001602,0.00000790,0.00001646,0.00001 228,0.00000666,-0.00000133,-0.00002227,0.00000703,-0.00001592,0.000006 24,0.00000898,-0.00000436,-0.00002101,0.00009478,-0.00018640,0.0003499 8,-0.11028383,0.10029616,0.26453438,-0.00000102,-0.00000651,0.00000269 ,-0.00000716,0.00002192,0.00001876,-0.00002605,0.00000076,0.00003751,- 0.00009312,0.00002381,-0.00008894,0.00011713,0.00000062,0.00008145,-0. 00000848,-0.00001157,-0.00003414,0.00000768,0.00009514,0.00006848,0.00 001047,-0.00017768,0.00004156,0.00005234,0.00032781,0.00006768,-0.0001 5476,-0.00019723,-0.00019054,0.00000201,-0.00009778,0.00018553,0.00005 408,-0.00008974,-0.00031098,0.00010165,0.00008457,-0.00008156,-0.00110 509,-0.00003024,-0.00067544,-0.00122234,0.00026438,0.00068196,0.007524 05,0.00129825,-0.00035709,-0.00140980,0.00738078,0.00747059,-0.0718360 3,0.01872614,0.04994053,-0.00161700,-0.00011472,0.01104988,0.00752953, -0.00150485,0.00080534,0.17840577,-0.00007617,0.00007199,0.00025916,0. 00006668,0.00010060,0.00009305,-0.00008568,-0.00006350,-0.00008806,-0. 00004548,0.00003176,0.00002836,-0.00000761,-0.00001886,-0.00002127,-0. 00001028,0.00000068,0.00003042,-0.00001078,0.00002102,-0.00000928,-0.0 0001588,0.00000655,0.00002923,0.00001424,0.00035631,-0.00018788,0.1003 0826,-0.17551607,-0.36836882,0.00000152,0.00001000,-0.00000269,0.00000 994,-0.00003003,-0.00002568,0.00003960,0.00000071,-0.00004487,0.000094 66,-0.00001616,0.00009324,-0.00014240,-0.00001331,-0.00010435,0.000010 88,0.00001692,0.00004282,-0.00001028,-0.00011750,-0.00008435,-0.000015 05,0.00022298,-0.00005202,-0.00006850,-0.00041211,-0.00008329,0.000199 77,0.00025062,0.00023974,0.00001973,0.00010958,-0.00018528,-0.00005466 ,0.00013635,0.00019695,0.00000313,-0.00020112,0.00007632,-0.00021195,0 .00005905,0.00044534,0.00021837,-0.00304036,-0.00032598,0.00076107,-0. 00657674,0.00149367,0.01066726,-0.01405747,-0.03905648,0.01868045,-0.1 0874543,-0.06040840,-0.00343155,0.01691273,0.00904878,-0.00091247,-0.0 0037528,0.00641532,-0.12542488,0.28956988,-0.00015107,-0.00008866,0.00 047989,0.00018043,0.00027447,0.00025251,-0.00024000,-0.00017877,-0.000 25201,-0.00012126,0.00009121,0.00005994,-0.00001909,-0.00005276,-0.000 04806,-0.00002709,0.00000201,0.00008050,-0.00002954,0.00005664,-0.0000 2577,-0.00004363,0.00001757,0.00007831,0.00022640,0.00070904,-0.000983 95,0.26453796,-0.36834328,-1.00781828,0.00000399,0.00002654,-0.0000068 2,0.00002618,-0.00008081,-0.00006820,0.00011170,0.00000572,-0.00012129 ,0.00026109,-0.00005995,0.00028503,-0.00039897,-0.00002726,-0.00028891 ,0.00002795,0.00004583,0.00011702,-0.00002306,-0.00032344,-0.00022942, -0.00003956,0.00061375,-0.00014333,-0.00018841,-0.00113443,-0.00023123 ,0.00055650,0.00069507,0.00067053,0.00007782,0.00032344,-0.00059292,-0 .00028498,0.00026992,0.00098284,0.00001379,-0.00029551,0.00024603,-0.0 0060167,-0.00019560,0.00127735,0.00062630,-0.00036990,-0.00373240,-0.0 0022245,-0.00076455,0.00859615,0.00640519,-0.02541273,-0.01708770,0.04 995363,-0.06053876,-0.24445799,0.01210344,-0.00455628,-0.04730896,0.00 070233,0.00861889,0.00212716,-0.33144467,0.45079108,1.30669940,0.00000 493,-0.00000505,0.00002278,-0.00002521,-0.00002838,-0.00004305,-0.0000 3630,-0.00002052,-0.00003452,0.00001363,-0.00005402,-0.00003815,-0.000 00267,-0.00001486,-0.00000659,-0.00236882,0.00033239,-0.00231475,-0.00 550817,-0.00324287,0.00365964,0.00608431,0.00076088,0.00209727,-0.0000 2052,-0.00000712,0.00001700,0.00000037,-0.00000121,-0.00000355,-0.0469 9679,-0.02548247,0.06042545,0.00548629,0.00075349,0.00131438,0.0019335 9,-0.00038966,0.00084898,0.00022556,-0.00001496,-0.00052679,-0.0000432 0,-0.00004560,0.00003612,-0.00001638,0.00001348,-0.00000938,0.00002433 ,0.00000684,0.00004160,0.00001106,-0.00001247,-0.00001375,0.00000973,0 .00004295,-0.00000204,0.00003424,0.00001373,0.00003141,0.00004885,0.00 005868,0.00004001,0.00000908,-0.00001424,-0.00004354,0.00000920,-0.000 02578,-0.00005062,0.00000241,0.00005890,0.00000023,0.00000168,0.000000 84,0.00000327,0.00000075,-0.00000351,-0.00000397,-0.00000087,0.0000007 7,0.00000212,0.00000126,-0.00000326,-0.00000350,-0.00000022,0.00000118 ,-0.00000115,-0.00000010,0.00000088,-0.00000247,-0.00000079,0.00000153 ,0.00000422,0.04067250,0.00000086,-0.00000409,-0.00000282,-0.00000700, -0.00000586,-0.00000849,-0.00000471,-0.00002242,-0.00001552,-0.0000455 5,0.00005627,0.00004479,0.00000029,0.00001446,0.00000929,-0.00658856,- 0.01036533,0.02707469,0.00366721,0.01183667,-0.01637718,0.00166915,-0. 00063380,-0.00553494,-0.00000382,0.00000502,-0.00000643,-0.00000036,0. 00000023,0.00000103,-0.02595119,-0.11034405,0.11223069,0.00036586,-0.0 0702704,0.00013592,-0.00002644,0.00123614,-0.00033824,-0.00006217,-0.0 0009550,-0.00011545,-0.00000158,0.00000786,0.00000293,-0.00000717,-0.0 0001210,-0.00000863,0.00002325,0.00000227,0.00001468,0.00000656,0.0000 2552,-0.00000146,-0.00001741,-0.00004218,-0.00000444,0.00002179,0.0000 4417,0.00001794,0.00004233,0.00003333,0.00000831,0.00000303,-0.0000109 9,0.00000458,0.00000081,0.00000030,-0.00000202,-0.00000002,-0.00000033 ,0.00000120,0.00000112,-0.00000074,-0.00000352,-0.00000034,-0.00000043 ,0.00000160,0.00000010,-0.00000052,-0.00000064,-0.00000022,0.00000038, 0.00000090,0.00000010,0.00000010,-0.00000068,-0.00000040,0.00000129,0. 00000079,0.00000041,-0.00000046,-0.00000125,0.02714487,0.11480315,-0.0 0000157,-0.00001751,0.00001639,0.00002427,0.00003385,0.00003842,0.0000 0799,-0.00004304,-0.00002650,0.00007858,0.00001564,-0.00004149,-0.0000 0031,0.00000076,-0.00000919,-0.00148506,0.00051723,0.00297237,0.003021 39,0.01146546,-0.01801499,0.00247596,-0.00323416,-0.00237437,-0.000010 33,0.00000155,-0.00001845,0.00000071,-0.00000141,-0.00000330,0.0604535 1,0.10949166,-0.28734316,0.00115463,-0.00087952,0.00134800,0.00013418, 0.00093577,0.00028796,-0.00004591,-0.00000536,-0.00027894,-0.00005472, -0.00001100,-0.00002606,-0.00001100,-0.00000548,-0.00000081,0.00001481 ,-0.00005048,-0.00003233,0.00001068,0.00007459,0.00000119,-0.00002849, -0.00013782,-0.00002163,0.00003644,0.00010645,0.00006101,0.00009232,0. 00006329,0.00005932,0.00000796,-0.00000538,-0.00001436,0.00000024,-0.0 0001240,-0.00000210,-0.00000012,0.00001822,0.00000525,0.00000157,-0.00 000150,-0.00000139,0.00000054,-0.00000355,-0.00000080,-0.00000032,-0.0 0000076,0.00000076,0.00000099,-0.00000181,-0.00000327,-0.00000021,0.00 000135,-0.00000040,0.00000052,0.00000143,-0.00000321,-0.00000094,0.000 00150,0.00000388,-0.06611474,-0.11836778,0.30324509,-0.00000036,-0.000 01822,0.00010918,0.00002109,-0.00000010,0.00002024,-0.00005109,-0.0000 3458,-0.00002965,-0.00046033,-0.00065797,-0.00000157,-0.00004923,-0.00 013644,0.00004041,-0.00383348,-0.00593451,0.00145653,0.00557537,0.0012 5164,0.00182195,-0.00105177,0.00360954,-0.00420445,0.00000177,-0.00002 998,-0.00000900,0.00000161,-0.00000371,-0.00001015,0.00618297,0.000048 09,0.00288834,-0.03446985,-0.02865699,0.02310962,-0.00077685,-0.000109 81,0.00023628,0.00032162,0.00117951,0.00011517,0.00000957,-0.00010322, 0.00000074,0.00003546,0.00003900,0.00001938,-0.00005644,0.00000406,-0. 00004988,-0.00000192,-0.00001905,0.00000405,-0.00000898,-0.00002639,0. 00000332,0.00006832,0.00002150,0.00006141,-0.00012100,-0.00017143,0.00 005264,0.00002902,0.00003206,-0.00000329,-0.00000988,-0.00003838,-0.00 002578,-0.00000495,0.00005441,-0.00000300,-0.00000073,-0.00000045,0.00 001616,0.00000144,-0.00000701,-0.00001010,-0.00000137,0.00000117,0.000 00440,0.00000353,-0.00000591,-0.00001138,-0.00000151,0.00000229,0.0000 0204,0.00000225,-0.00000250,-0.00001234,-0.00000270,0.00000470,0.00001 238,0.00079206,-0.00028917,0.00013330,0.02799206,0.00000180,0.00003737 ,-0.00009563,-0.00004066,-0.00003717,-0.00005397,0.00002047,0.00004774 ,0.00003195,-0.00077647,0.00038356,0.00056531,-0.00009475,0.00028628,0 .00015955,-0.00025016,0.00743297,-0.00006511,0.00073444,-0.00207660,-0 .00220127,-0.00357218,-0.01749092,0.01660188,-0.00000818,0.00000662,0. 00000830,-0.00000239,0.00000281,0.00000852,0.00057769,0.00034903,-0.00 203491,-0.02614513,-0.27680572,0.12963735,-0.00008879,-0.00008386,0.00 087795,0.00010183,-0.00085447,-0.00021313,-0.00003992,0.00007920,-0.00 000438,-0.00001734,0.00000035,-0.00002671,0.00003846,0.00005376,0.0000 6877,-0.00001479,-0.00003619,-0.00000788,0.00001818,0.00008313,0.00000 146,-0.00007198,-0.00006774,-0.00005751,0.00006550,0.00014300,-0.00004 305,-0.00002033,-0.00001081,-0.00001343,0.00000572,0.00002845,0.000018 32,0.00000701,-0.00004679,0.00000322,0.00000122,0.00000217,-0.00000908 ,-0.00000230,0.00000747,0.00000695,0.00000066,-0.00000077,-0.00000354, -0.00000259,0.00000501,0.00000886,0.00000056,-0.00000237,-0.00000095,- 0.00000240,0.00000059,0.00000858,0.00000294,-0.00000392,-0.00001020,-0 .00000438,0.00053022,0.00004006,0.02970135,0.28802049,0.00002206,0.000 00389,-0.00000759,-0.00002255,-0.00003835,-0.00003425,-0.00000597,0.00 001783,0.00001003,0.00056305,-0.00015806,-0.00056629,0.00002242,0.0000 9603,-0.00001182,0.00129618,0.02506791,-0.01107154,0.00169957,-0.00402 327,-0.00015376,-0.00264163,-0.01518497,0.01176513,-0.00001106,0.00000 810,0.00003018,-0.00000140,0.00000146,0.00000387,0.00317585,0.00008867 ,-0.00551942,0.02187337,0.13486095,-0.13680118,-0.00024482,0.00029536, 0.00084021,-0.00002968,-0.00011722,0.00002133,0.00002944,0.00005465,0. 00003545,0.00000858,0.00001547,-0.00002956,-0.00000107,0.00005175,0.00 002510,-0.00000244,-0.00006071,0.00000484,0.00000990,0.00009524,0.0000 1830,-0.00003941,-0.00005369,-0.00005403,-0.00000712,0.00003185,-0.000 01242,-0.00000005,-0.00004655,-0.00000286,0.00000180,-0.00000556,-0.00 005797,0.00000181,0.00003210,-0.00000386,0.00000379,0.00000017,-0.0000 0528,-0.00000116,0.00000068,0.00000194,-0.00000002,0.00000041,-0.00000 090,-0.00000091,0.00000053,0.00000407,0.00000040,-0.00000064,-0.000002 67,-0.00000187,0.00000243,0.00000500,0.00000155,-0.00000186,-0.0000047 5,0.00007236,0.00144579,0.00029091,-0.02552491,-0.14258851,0.14150224, 0.00003428,0.00007843,-0.00019922,-0.00116000,-0.00052106,0.00316790,- 0.00017589,-0.00139143,-0.00029919,-0.00078172,0.00061436,0.00001929,0 .00101017,0.00012693,-0.00117633,0.00005146,0.00000506,0.00004826,-0.0 0000078,0.00002397,-0.00000759,0.00011595,-0.00011573,-0.00000930,-0.0 0006554,0.00001440,-0.00009163,-0.00000411,0.00000348,0.00000902,-0.00 005733,-0.00001391,0.00004535,-0.00014409,0.00012635,0.00004611,-0.000 39631,0.00024893,-0.00063892,-0.00115985,-0.00069943,0.00218615,0.0023 2873,-0.01758459,0.00169493,-0.03933517,-0.00213271,-0.01351723,0.0042 4342,0.01567252,0.00059002,0.00082398,0.00187153,-0.00276076,0.0006311 9,-0.00019817,-0.00103159,0.00005359,0.00047362,-0.00479772,0.00041123 ,-0.00007615,0.00005510,-0.00016606,-0.00001729,0.00016979,-0.00001945 ,0.00010174,0.00007385,0.00004050,-0.00017184,0.00004862,0.00000852,0. 00000860,-0.00000410,-0.00000377,0.00001284,0.00000859,-0.00000081,0., -0.00000590,-0.00000342,0.00000909,0.00001194,-0.00000137,-0.00000307, 0.00000244,-0.00000579,-0.00000577,0.00001268,0.00000450,-0.00000402,- 0.00001120,0.00000152,0.00000553,-0.00000532,-0.00008006,0.00004375,-0 .00001621,0.03385746,0.00000820,0.00000224,0.00007656,-0.00045998,0.00 155724,-0.00047609,-0.00015990,-0.00054064,0.00000294,0.00276288,0.000 58330,0.00380107,0.00015875,0.00102253,-0.00009164,0.00003344,-0.00001 079,0.00007736,-0.00002476,0.00001535,-0.00000794,0.00002873,-0.000005 51,0.00007025,-0.00000872,-0.00007008,0.00021316,0.00000544,-0.0000066 4,-0.00001769,-0.00003748,0.00000691,0.00002454,0.00001052,0.00003621, -0.00003544,0.00008425,0.00008554,-0.00023928,0.00009550,-0.00280001,0 .00045378,0.00021817,-0.00949549,-0.00023105,-0.00358603,-0.34604949,- 0.00913639,-0.00299005,-0.01322176,-0.00344198,0.00164317,-0.00086131, 0.00198736,0.00054882,0.00115752,0.00045678,-0.00121588,0.00046702,-0. 00180955,-0.00023093,-0.00006801,0.00020839,0.00009088,-0.00003267,-0. 00014113,0.00008699,-0.00016815,-0.00035735,-0.00004716,0.00041838,-0. 00000290,-0.00000375,0.00000820,0.00002017,0.00000677,-0.00001783,-0.0 0002484,-0.00000249,0.00000618,0.00001484,0.00000644,-0.00002036,-0.00 001936,0.00000128,0.00000711,-0.00000724,0.00000434,0.00000604,-0.0000 1099,-0.00000681,0.00000782,0.00002206,-0.00000131,0.00000004,0.000002 22,-0.00000282,0.00001654,-0.00000305,0.00300951,0.36840123,-0.0000801 1,0.00009005,-0.00020643,0.00315918,-0.00073908,-0.00019305,-0.0006736 4,-0.00128200,-0.00008916,-0.00011671,0.00110434,-0.00067660,-0.001258 32,0.00108579,-0.00380599,-0.00002035,0.00000999,-0.00014448,-0.000018 88,-0.00004663,0.00004152,-0.00005307,-0.00003551,-0.00004856,0.000026 74,-0.00000232,0.00002688,-0.00000229,0.00000385,0.00000995,0.00002585 ,0.00000201,-0.00006130,0.00001149,0.00001494,0.00016353,0.00011726,0. 00007621,0.00057287,0.00163564,-0.00143427,-0.00041472,0.00228122,-0.0 1777480,0.00335440,-0.01325858,-0.01302025,-0.04666673,0.00089936,0.02 126430,0.00492209,-0.00387569,0.00218224,-0.00127527,-0.00151439,-0.00 033064,-0.00048742,-0.00392435,-0.00124914,-0.00009846,0.00022297,0.00 026752,-0.00040255,-0.00010008,-0.00010591,0.00001441,0.00006787,0.000 00968,-0.00010550,0.00000742,0.00002801,0.00001636,-0.00000308,0.00000 653,-0.00001881,-0.00000215,0.00000462,0.00000614,0.00000113,0.0000012 0,-0.00000241,-0.00000327,0.00000186,0.00001137,0.00000282,-0.00000128 ,-0.00000633,-0.00000400,0.00000470,0.00001645,0.00000302,-0.00000482, -0.00001225,0.00000703,0.00000419,-0.00000582,-0.00002091,0.00003651,0 .00002505,0.01630681,0.00870152,0.04534266,0.00012453,0.00033195,0.000 04667,-0.00051363,0.00044240,0.00250811,0.00008710,-0.00029989,-0.0006 9276,-0.00024521,0.00000465,-0.00000162,0.00004017,-0.00006808,0.00008 902,0.00002205,0.00004956,-0.00004304,-0.00002459,-0.00000209,-0.00000 569,-0.00007426,-0.00001521,-0.00005587,0.00013864,-0.00009076,-0.0009 0292,-0.00000258,0.00000253,0.00000677,0.00001985,-0.00002593,-0.00008 784,-0.00003305,0.00005143,0.00002867,-0.00024587,-0.00052691,0.000291 86,0.00219032,0.00023617,-0.00166703,0.00054831,-0.00284653,0.00337738 ,0.00129055,0.00005659,-0.00205902,0.00292409,-0.00377424,-0.00415485, -0.15439885,0.09390871,-0.11150133,-0.01316032,0.00104007,-0.01155723, 0.00028917,0.00387535,-0.00545218,-0.00127717,0.00131852,-0.00173226,- 0.00100110,-0.00051542,0.00106104,-0.00009563,0.00028152,0.00014667,0. 00007604,-0.00058662,0.00023212,0.00003073,0.00001985,0.00000305,-0.00 000419,0.00001406,0.00001470,-0.00000159,-0.00000154,-0.00001617,-0.00 000316,0.00001667,0.00000867,-0.00000419,-0.00000566,0.00001195,-0.000 00213,-0.00001625,0.00000276,0.00000336,-0.00000264,-0.00000866,-0.000 01308,-0.00000177,-0.00000392,0.00000700,0.00000090,0.00000323,0.00005 631,-0.00001766,-0.00002390,0.16294648,0.00005728,0.00001907,-0.000071 10,-0.00034264,0.00336730,0.00017973,-0.00024292,0.00039967,-0.0006325 2,0.00011441,0.00003285,0.00018816,0.00002759,0.00005840,-0.00012321,0 .00000479,0.00001553,-0.00003534,-0.00001152,-0.00000623,0.00000979,0. 00003785,-0.00002389,-0.00003315,0.00002457,0.00005162,-0.00011622,-0. 00000425,0.00000495,0.00001393,-0.00000231,-0.00001994,-0.00001028,-0. 00001075,0.00002794,0.00003010,-0.00007290,0.00000798,-0.00003615,0.00 005698,-0.00012111,0.00015535,-0.00086155,-0.00081096,-0.00106525,-0.0 0013506,-0.00524102,-0.00045995,0.02141840,-0.01200396,0.01963514,0.08 523504,-0.11892269,0.07670051,-0.01010914,0.01174176,-0.00804865,-0.00 271906,0.00008792,-0.00319671,-0.00000788,0.00008363,-0.00015926,-0.00 005260,0.00000668,0.00008571,-0.00007023,0.00009361,0.00018863,0.00000 371,-0.00023700,0.00000402,0.00001145,-0.00000601,-0.00002272,-0.00000 573,0.00001111,0.00001988,0.00000211,-0.00000499,-0.00001056,-0.000004 73,0.00001339,0.00001570,-0.00000055,-0.00000412,0.00000137,-0.0000029 7,0.00000015,0.00001225,0.00000516,-0.00000631,-0.00001751,0.00000407, 0.00000140,-0.00000224,-0.00000386,0.00000547,0.00000183,0.00052041,-0 .00050672,0.00111206,-0.09286175,0.12191165,-0.00017114,-0.00033150,0. 00025128,0.00190551,-0.00007081,-0.00130340,-0.00035060,0.00069884,0.0 0027956,0.00027174,0.00000329,0.00028689,-0.00005942,0.00007110,-0.000 20231,-0.00003834,-0.00007997,0.00016897,0.00001362,0.00005829,-0.0000 2507,-0.00003751,0.00004669,0.00020668,-0.00018137,-0.00013824,0.00124 608,0.00001888,-0.00002410,-0.00006070,-0.00002545,0.00010227,0.000107 68,0.00004674,-0.00016456,-0.00011523,0.00049719,0.00052607,-0.0002807 1,-0.00260585,-0.00016622,0.00078058,-0.00018590,0.00104438,-0.0030936 9,-0.00011652,-0.00027008,0.00392146,-0.00316407,0.00232157,0.00309070 ,-0.11567572,0.07777862,-0.13958083,-0.00993684,0.00731754,-0.01100837 ,-0.00423814,-0.00415300,0.00186717,0.00119796,-0.00137119,0.00207757, 0.00107018,0.00041297,-0.00120119,0.00028419,-0.00062944,-0.00091281,- 0.00012637,0.00146316,-0.00021701,-0.00005521,0.00001076,0.00008788,0. 00002551,-0.00005689,-0.00008921,-0.00000711,0.00001967,0.00005538,0.0 0002241,-0.00006708,-0.00007112,0.00000396,0.00002403,-0.00001484,0.00 001632,0.00001445,-0.00005234,-0.00002374,0.00002778,0.00007735,0.0000 0600,0.00000503,0.00001494,-0.00000339,-0.00000823,-0.00000869,-0.0000 9605,-0.00012425,0.00015899,0.13197942,-0.08434127,0.14365787,0.003695 34,0.00020874,0.00216805,-0.00006764,0.00005396,-0.00011701,-0.0015828 5,-0.00071637,0.00022658,0.00269515,0.00039275,0.00207060,-0.00016626, 0.00057891,0.00062532,0.00002152,-0.00004492,-0.00007887,0.00003542,-0 .00009605,0.00008559,0.00019743,-0.00016256,-0.00022073,-0.00398786,0. 00042034,-0.00123972,-0.00000061,-0.00000150,-0.00000521,-0.00000148,- 0.00003674,-0.00001429,-0.00001457,0.00007350,-0.00008213,0.00028892,- 0.00000886,-0.00086519,0.00319733,0.00707579,-0.00547931,0.00083865,-0 .00284464,0.00091849,0.00059905,0.00054148,-0.00041901,-0.00018642,0.0 0038230,0.00047540,-0.00076028,0.00012750,-0.00019657,0.00060281,-0.00 127703,0.00032416,0.00085112,0.00138399,-0.00018155,-0.03783852,0.0024 9513,0.00864649,0.00720718,-0.00896160,0.00029407,0.00048741,-0.000764 83,0.00031361,0.00046283,0.00037061,0.00005623,0.00008721,0.00000461,- 0.00006438,0.00005036,-0.00002264,0.00002994,0.00000198,-0.00000404,-0 .00000858,0.00000625,-0.00000420,0.00000553,0.00000557,0.00001453,-0.0 0002088,-0.00005350,0.00000899,0.00001772,-0.00000414,0.00000208,0.000 00004,0.,-0.00000394,-0.00000672,0.00001599,-0.00000578,0.00000933,-0. 00004577,0.00001202,-0.00002792,0.00021115,0.00000176,-0.00022150,0.02 436774,-0.00049564,0.00032472,0.00056700,0.00008179,0.00027465,0.00018 921,-0.00155429,-0.00397583,0.00177494,-0.00004593,0.00044582,-0.00128 258,0.00020126,-0.00004226,0.00017049,0.00000387,0.00003942,-0.0000373 0,-0.00000361,-0.00000430,0.00000390,0.00016082,0.00006823,-0.00011005 ,0.00074498,0.00100071,-0.00228451,-0.00000157,0.00000001,0.00000303,0 .00000275,-0.00002317,-0.00003439,-0.00000352,0.00000442,0.00006982,-0 .00040522,-0.00021022,-0.00005491,-0.00028686,-0.00530684,0.00103173,- 0.00037972,-0.00009294,-0.00025793,-0.00021637,0.00006041,-0.00002502, 0.00020225,-0.00056514,-0.00010524,0.00003793,0.00102080,-0.00014337,- 0.00067889,-0.00153488,-0.00079444,0.00207044,0.00211673,0.00277078,-0 .00001394,-0.34598624,-0.03584795,-0.00013952,-0.01297933,-0.00082859, 0.00009620,-0.00049507,-0.00035548,-0.00019432,0.00064541,0.00043697,0 .00003271,-0.00006379,-0.00017315,-0.00001482,-0.00005760,0.00006617,0 .00000617,-0.00002391,-0.00002070,-0.00000409,-0.00000186,0.00001727,0 .00000642,0.00001752,-0.00003805,-0.00000928,0.00005628,0.00003408,0.0 0000392,-0.00000267,-0.00001032,-0.00000178,0.00000022,-0.00000347,-0. 00001560,0.00001834,0.00000337,0.00002045,0.00003616,0.00001711,-0.000 04134,-0.00002284,0.00009908,0.00064900,0.36477226,0.00218001,0.000634 78,-0.00254115,0.00020204,0.00011088,0.00012223,0.00206285,0.00287494, 0.00156328,0.00152801,-0.00545226,-0.00530991,0.00053782,0.00036384,0. 00026698,0.00003395,0.00006972,-0.00001026,0.00002343,0.00002476,-0.00 001720,0.00003887,0.00025976,-0.00002960,-0.00162335,-0.00011021,0.000 51881,0.00000345,-0.00000633,-0.00001408,-0.00002150,-0.00001347,-0.00 004499,-0.00008784,-0.00010626,0.00012268,-0.00021045,-0.00000561,0.00 005065,-0.00074724,-0.02409397,0.00211735,0.00073930,-0.00049802,0.001 13917,-0.00008211,0.00018852,-0.00020069,-0.00010753,0.00008855,0.0000 2554,-0.00017418,-0.00026666,0.00009639,0.00098450,0.00059837,0.000810 51,-0.00427346,-0.00222273,-0.00544490,0.00357192,-0.03475982,-0.05716 313,0.00174941,0.02584480,0.00406098,0.00032964,0.00137058,-0.00047520 ,0.00037032,0.00017269,0.00016480,-0.00004350,-0.00003846,0.00020112,0 .00002923,0.00004460,-0.00004714,-0.00000734,-0.00000591,0.00003325,0. 00001305,-0.00001378,-0.00003857,-0.00000598,-0.00002606,0.00003298,0. 00000949,-0.00000261,-0.00010795,-0.00000864,0.00000352,0.00002677,-0. 00000115,0.00000114,-0.00000422,-0.00004250,0.00004802,0.00001250,0.00 011229,0.00005565,0.00014836,0.00006220,0.00003005,-0.00003163,-0.0075 0824,0.03510110,0.06071122,-0.00193671,-0.00475200,0.00256374,0.000014 86,0.00005108,0.00002855,-0.00005644,0.00002908,-0.00004028,0.00007887 ,-0.00023481,0.00004400,-0.00002585,0.00003899,-0.00002902,-0.00000209 ,0.00001231,-0.00000831,-0.00000218,0.00000498,0.00000276,0.00001095,- 0.00001031,-0.00001619,0.00518741,0.00101622,0.00119854,-0.00002051,-0 .00000422,-0.00001254,0.00000202,-0.00000794,-0.00000278,0.00000002,0. 00000169,0.00001171,0.00001440,-0.00002648,-0.00005821,0.00030024,0.00 001007,-0.00032996,-0.00001020,-0.00014779,0.00022926,-0.00001651,0.00 002206,0.00000317,0.00005031,-0.00009870,-0.00002268,-0.00001911,0.000 17390,-0.00003156,0.00012047,-0.00027996,0.00006248,-0.00004548,0.0001 8959,0.00003371,0.00121226,-0.00017025,0.00087297,0.00251850,0.0008129 2,0.00161047,-0.03349261,-0.03631913,0.03114236,0.00158231,0.00193162, -0.00277045,-0.00176144,-0.00029331,-0.00055312,-0.00013687,0.00012524 ,0.00012676,-0.00033006,0.00001920,-0.00001296,0.00003123,-0.00004810, 0.00002020,0.00010896,0.00000571,-0.00001922,-0.00002513,0.00005274,0. 00005230,0.00007383,0.00000678,0.00002905,0.00000041,0.00000020,-0.000 00036,0.00000305,-0.00000110,0.00000288,0.00000027,0.00000162,0.000001 10,-0.00001457,-0.00001033,0.00002090,-0.00080970,0.00007346,-0.000298 75,0.02655750,0.00121864,0.00750092,-0.00506295,-0.00004846,-0.0000784 8,-0.00006734,0.00006900,0.00005574,0.00004999,0.00005179,-0.00005018, -0.00013453,0.00001684,0.00004658,0.00001934,0.00000534,-0.00000672,-0 .00001571,0.00000774,-0.00002053,0.00000837,0.00001176,-0.00000334,-0. 00001910,0.00006214,-0.00535575,0.00040255,-0.00001629,0.00001379,0.00 006583,-0.00000038,-0.00000320,-0.00000121,-0.00000549,0.00002734,0.00 001154,-0.00003363,-0.00000584,0.00003547,-0.00010451,-0.00004079,0.00 000542,0.00009847,0.00001618,0.00008633,-0.00001599,-0.00001728,-0.000 03279,0.00000824,0.00008866,0.00005448,0.00001269,-0.00017046,0.000039 79,0.00005485,0.00031244,0.00006538,-0.00014937,-0.00018810,-0.0001742 6,-0.00016847,0.00074532,0.00074140,0.00135607,-0.00149075,-0.00517403 ,-0.03539064,-0.25902300,0.14253793,-0.00462784,-0.00717838,0.01789684 ,-0.00017370,0.00020103,0.00044264,-0.00001184,-0.00060313,0.00051555, 0.00002663,0.00040336,-0.00017010,-0.00004269,0.00006889,0.00011413,0. 00000371,0.00004947,0.00000304,0.00004259,-0.00005189,-0.00010210,0.00 001243,0.00002673,-0.00007700,-0.00000113,-0.00000010,-0.00000050,-0.0 0000189,0.00000376,-0.00000051,0.00000316,-0.00000566,0.00000075,0.000 00011,0.00000498,-0.00001803,0.00009476,0.00019845,-0.00018671,0.03764 152,0.26379043,0.00165123,0.01794373,-0.00894978,0.00000612,0.00003316 ,0.00001826,-0.00006407,0.00000371,-0.00013288,0.00020524,0.00027076,- 0.00072386,0.00006809,0.00001773,0.00019640,0.00000517,0.00000128,-0.0 0001579,-0.00000110,-0.00000942,0.00000465,0.00001301,-0.00000900,-0.0 0001005,0.00133899,-0.00382733,0.00096244,-0.00001071,0.00000751,0.000 01709,0.00000073,-0.00000486,-0.00000773,-0.00000664,0.00001817,0.0000 1604,-0.00001141,0.00002612,-0.00000315,0.00003374,-0.00051516,0.00018 072,-0.00009081,-0.00000865,0.00002037,-0.00001239,0.00001930,0.000006 76,0.00003400,-0.00004972,-0.00001255,-0.00001215,0.00012604,-0.000040 57,-0.00001013,-0.00023031,-0.00002587,0.00011623,0.00016908,0.0001659 2,0.00011131,0.00165662,0.00084775,0.00198966,-0.00210646,-0.00472774, 0.03150017,0.14425019,-0.14924875,-0.00268859,-0.00615483,0.01091668,- 0.00048723,0.00102227,-0.00022786,0.00021749,-0.00109810,-0.00081510,- 0.00008975,0.00020058,-0.00002676,0.00001231,-0.00003912,-0.00000782,0 .00002618,0.00011719,-0.00002356,-0.00001030,-0.00000880,0.00004398,0. 00001799,0.00002296,0.00000456,0.00000019,-0.00000020,-0.00000122,-0.0 0000375,0.00000685,0.00000142,0.00000764,0.00000980,0.00000822,-0.0000 0693,-0.00000325,0.00001594,-0.00004524,0.00010755,-0.00049479,-0.0343 1531,-0.15087016,0.15420044,-0.00018684,-0.00000438,0.00002697,-0.0000 1952,-0.00002667,-0.00002467,0.00001681,0.00001451,0.00002248,0.000010 01,-0.00002560,-0.00000184,0.00000580,0.00001004,-0.00000383,0.0000007 2,-0.00000094,-0.00000595,0.00000105,-0.00000458,0.00000099,0.00000001 ,-0.00000009,-0.00000541,-0.00009276,-0.00003136,0.00007177,-0.0001832 8,-0.00004977,0.00007092,-0.00000003,-0.00000092,0.00000104,-0.0000018 7,0.00000557,0.00000505,-0.00000202,-0.00000037,0.00001378,-0.00004581 ,0.00002579,-0.00004310,0.00004221,-0.00001071,0.00002820,-0.00000303, -0.00000085,-0.00001151,0.00000315,0.00003157,0.00002303,0.00000215,-0 .00005522,0.00001338,0.00001687,0.00010285,0.00002289,-0.00004795,-0.0 0006107,-0.00006275,0.00005075,-0.00004498,0.00008829,0.00016239,0.000 03086,-0.00007267,-0.00002729,0.00002042,0.00016120,-0.00301673,-0.000 23187,-0.00099748,0.00307414,-0.00431997,-0.00079304,-0.04108719,0.033 57330,0.00927048,0.00242578,0.00806807,0.00076414,0.00674133,0.0007359 8,0.00292612,-0.00060258,-0.00014825,0.00007286,0.00565660,-0.00013282 ,0.00205850,0.00040999,0.00042836,0.00005856,0.00000010,0.00000014,-0. 00000016,0.00000034,0.00000090,0.00000078,0.00000318,-0.00000302,-0.00 000001,0.00000155,0.00000162,-0.00000832,-0.00002319,0.00000198,-0.000 01240,0.00090138,0.00001778,0.00054918,0.03029036,-0.00011133,0.000362 49,0.00029602,-0.00001639,-0.00002723,-0.00002399,0.00003189,0.0000255 7,0.00003465,0.00000723,-0.00000818,-0.00000636,0.00000380,0.00000455, -0.00000118,0.00000181,0.00000086,-0.00000554,0.00000245,-0.00000265,0 .00000143,0.00000119,-0.00000069,-0.00000447,-0.00015204,0.00009807,0. 00040585,0.00002083,-0.00002781,-0.00014868,-0.00000037,-0.00000228,0. 00000128,-0.00000219,0.00000414,0.00000520,-0.00000577,-0.00000073,0.0 0001291,-0.00003111,0.00000106,-0.00002879,0.00004077,0.00000695,0.000 03466,-0.00000365,-0.00000715,-0.00001145,0.00000093,0.00003145,0.0000 1955,0.00000456,-0.00006783,0.00001683,0.00002410,0.00012923,0.0000286 9,-0.00007100,-0.00008242,-0.00008253,-0.00001171,0.00002335,0.0001280 9,0.00010864,0.00004537,-0.00033078,0.00008757,-0.00030107,-0.00073283 ,0.00011619,-0.00034876,-0.00148302,0.00254884,-0.01495386,-0.00454911 ,0.03361002,-0.33442659,-0.03403850,0.00070430,-0.00710915,0.00051554, 0.00086255,0.00168339,-0.00146609,-0.00016465,0.00048579,0.00033748,-0 .00036343,-0.00019698,0.00372458,0.00004790,-0.00034288,0.00012867,-0. 00000023,0.00000012,-0.00000032,-0.00000090,0.00000072,0.00000059,0.00 000108,-0.00000218,0.00000130,0.00000032,0.00000164,-0.00000781,0.0000 0454,0.00000926,-0.00002457,0.00019847,0.00064633,-0.00113991,-0.03719 678,0.35435751,0.00002988,-0.00012712,-0.00017147,0.00005962,0.0000939 3,0.00008399,-0.00009060,-0.00006656,-0.00009335,-0.00003460,0.0000346 1,0.00003670,-0.00001226,-0.00002171,-0.00000770,-0.00000847,0.0000014 0,0.00002398,-0.00001058,0.00001898,-0.00000938,-0.00001733,0.00000563 ,0.00002511,-0.00001775,-0.00012902,0.00010105,0.00004378,0.00016185,- 0.00040982,0.00000123,0.00000800,-0.00000068,0.00000807,-0.00002706,-0 .00002039,0.00004272,0.00000460,-0.00003471,0.00008476,-0.00002626,0.0 0008806,-0.00013758,-0.00001743,-0.00010287,0.00001337,0.00001827,0.00 003946,-0.00000748,-0.00010904,-0.00007214,-0.00001417,0.00021314,-0.0 0005040,-0.00006964,-0.00039683,-0.00008266,0.00020414,0.00024718,0.00 024065,0.00002236,0.00007265,-0.00017293,-0.00004487,-0.00014017,0.000 27366,0.00020838,0.00040973,-0.00101544,-0.00096293,-0.00030628,0.0005 9624,-0.00333763,0.02367123,0.00832959,0.00924306,-0.03291659,-0.06243 681,0.00337327,-0.03019040,-0.00030876,0.00291364,-0.00101159,-0.00423 773,0.00005220,0.00026426,-0.00091118,0.00216706,0.00251174,-0.0036944 9,0.00020084,-0.00152081,0.00014362,0.00000156,-0.00000028,0.00000118, 0.00000430,-0.00000325,-0.00000094,-0.00000431,0.00000779,-0.00000355, -0.00000152,-0.00000605,0.00002480,-0.00000856,0.00000016,0.00001975,0 .00048065,-0.00104460,-0.00214119,-0.01277736,0.03895995,0.06468923,0. 00000641,0.00002397,0.00001233,0.00000410,0.00000738,0.00000665,-0.000 01114,-0.00000751,-0.00000892,-0.00000568,0.00000447,0.00000535,0.0000 0005,-0.00000223,-0.00000168,-0.00000167,0.,0.00000271,-0.00000185,0.0 0000249,-0.00000174,-0.00000316,0.00000121,0.00000318,-0.00026087,0.00 005804,0.00008247,0.00046002,-0.00000178,0.00012359,0.00000018,0.00000 129,0.00000049,0.00000110,-0.00000405,-0.00000243,0.00000881,0.0000004 0,-0.00000410,0.00001165,-0.00000477,0.00001245,-0.00001285,-0.0000013 8,-0.00000934,0.00000187,0.00000165,0.00000387,-0.00000057,-0.00000722 ,-0.00000483,-0.00000211,0.00001722,-0.00000425,-0.00000842,-0.0000341 6,-0.00000730,0.00002253,0.00002260,0.00002314,0.00000998,0.00001987,- 0.00000334,-0.00004264,-0.00004968,0.00001159,0.00000348,-0.00000565,0 .00001200,0.00034887,-0.00038896,0.00010388,0.00680073,0.00141100,0.00 276908,0.00237623,-0.00527599,0.00546871,-0.04319473,-0.02243854,0.034 03026,0.00339008,0.00280327,-0.00298368,0.00542797,0.00123307,0.001383 15,-0.00056119,0.00019132,-0.00003438,-0.00354313,-0.00025278,-0.00122 120,0.00000043,0.00000002,0.00000020,0.00000106,-0.00000038,0.00000013 ,0.00000024,0.00000055,-0.00000049,0.00000083,-0.00000030,0.00000106,- 0.00000145,0.00000061,-0.00000013,-0.00001222,0.00000585,0.00000093,-0 .00392983,-0.00042429,-0.00123560,0.03305683,0.00000378,-0.00001705,-0 .00001543,0.00000406,0.00000538,0.00000557,-0.00000303,-0.00000240,-0. 00000345,-0.00000224,0.00000297,-0.00000105,0.00000029,-0.00000058,0.0 0000004,-0.00000083,-0.00000029,0.00000248,-0.00000074,0.00000122,-0.0 0000058,-0.00000098,0.00000062,0.00000244,0.00004675,-0.00004250,-0.00 026433,0.00016408,-0.00000538,-0.00051313,0.00000014,0.00000098,-0.000 00044,0.00000070,-0.00000189,-0.00000207,0.00000323,0.00000030,-0.0000 0393,0.00000808,0.00000005,0.00000830,-0.00000940,0.00000252,-0.000005 36,-0.00000044,0.00000005,0.00000255,-0.00000046,-0.00000682,-0.000006 02,-0.00000050,0.00001148,-0.00000264,-0.00000271,-0.00002078,-0.00000 339,0.00000832,0.00001181,0.00001101,0.00000972,0.00000096,-0.00003985 ,-0.00000260,0.00003256,0.00000388,-0.00000656,0.00004246,0.00005484,0 .00004673,0.00053556,-0.00028385,0.00125204,-0.00028992,-0.00256453,0. 00190259,0.01130875,-0.01061318,-0.02226592,-0.17629116,0.13909269,-0. 00433215,-0.01478164,0.02387108,0.00150292,-0.00476288,-0.00269244,0.0 0014243,-0.00023616,-0.00069094,-0.00073181,0.00074599,0.00144380,0.00 000012,-0.00000006,0.00000013,0.00000032,-0.00000013,-0.00000017,-0.00 000014,0.00000053,-0.00000033,-0.00000047,-0.00000037,0.00000189,-0.00 000013,-0.00000021,0.00000084,0.00000127,-0.00001506,-0.00001718,-0.00 044924,0.00088079,0.00014342,0.02302458,0.18350212,0.00001370,-0.00006 993,-0.00005268,-0.00002930,-0.00004334,-0.00003975,0.00003444,0.00002 619,0.00003550,0.00001641,-0.00002534,-0.00001344,0.00000523,0.0000122 6,0.00000660,0.00000402,-0.00000136,-0.00001296,0.00000470,-0.00001094 ,0.00000513,0.00001027,-0.00000314,-0.00001418,0.00006740,-0.00023679, -0.00049382,0.00007099,0.00016404,0.00013694,-0.00000039,-0.00000401,- 0.00000043,-0.00000384,0.00001540,0.00001050,-0.00002299,-0.00000301,0 .00001505,-0.00003570,0.00003246,-0.00004149,0.00006546,-0.00000205,0. 00004226,-0.00000495,-0.00000442,-0.00001853,0.00000397,0.00005172,0.0 0003634,0.00000487,-0.00009350,0.00002105,0.00002739,0.00017124,0.0000 3439,-0.00008136,-0.00010439,-0.00009889,0.00001007,-0.00008216,0.0000 3379,0.00003361,0.00013645,-0.00012372,0.00003257,-0.00002629,-0.00008 481,-0.00001127,0.00142704,-0.00003408,0.00276318,-0.00327472,-0.00278 470,0.00310073,0.01923424,-0.01611927,0.03393234,0.14023352,-0.2241312 3,-0.00059147,-0.00610872,0.00736298,0.00132829,-0.00156104,0.00083436 ,-0.00005840,-0.00078865,-0.00004913,-0.00106725,-0.00051088,0.0006493 8,-0.00000068,0.00000009,-0.00000059,-0.00000177,0.00000179,0.00000046 ,0.00000267,-0.00000379,0.00000143,0.00000171,0.00000288,-0.00001216,- 0.00000356,-0.00000218,0.00000028,-0.00000152,-0.00000150,-0.00001423, -0.00121176,-0.00008146,0.00078760,-0.03823882,-0.14825582,0.23376971, 0.00003583,0.00003106,0.00003822,0.00000324,0.00000754,0.00000640,-0.0 0001753,-0.00001303,-0.00001650,-0.00000980,-0.00000440,0.00000645,-0. 00000095,-0.00000159,-0.00000586,-0.00000148,-0.00000114,0.00000213,-0 .00000246,0.00000102,-0.00000192,-0.00000420,0.00000072,0.00000231,0.0 0007344,-0.00000016,0.00003376,0.00045477,0.00008593,0.00011087,0.0000 0021,0.00000184,0.00000071,0.00000113,-0.00000256,-0.00000217,0.000009 36,0.00000193,-0.00000214,0.00000754,0.00000067,0.00001243,-0.00001526 ,-0.00000066,-0.00000916,-0.00000031,0.00000128,0.00000444,0.00000200, -0.00001027,-0.00000571,-0.00000066,0.00002156,-0.00000440,-0.00001124 ,-0.00003946,-0.00000965,0.00003169,0.00003090,0.00003216,0.00000537,0 .00001499,-0.00002041,-0.00001957,-0.00000179,0.00002245,-0.00024174,0 .00001625,0.00006972,0.00009356,0.00033762,-0.00013315,0.00689213,0.00 072251,0.00300012,-0.00047849,-0.00013739,0.00011035,0.00541077,-0.000 11329,0.00205873,0.00350061,-0.00475199,-0.00039949,-0.04257540,0.0337 2403,0.00972089,0.00296213,0.00773523,0.00076729,-0.00350592,-0.000529 18,-0.00116260,0.00000049,0.00000007,0.00000029,0.00000110,-0.00000025 ,0.00000008,0.00000036,0.00000037,-0.00000071,-0.00000006,-0.00000052, 0.00000184,0.00000603,0.00000138,0.00000496,0.00001204,-0.00000173,-0. 00000159,-0.00104718,-0.00006708,-0.00028317,0.00061557,-0.00020993,0. 00007077,0.03186610,0.00000506,-0.00004738,-0.00001846,-0.00002148,-0. 00003231,-0.00002960,0.00002943,0.00002321,0.00003126,0.00001377,-0.00 001276,-0.00001069,0.00000359,0.00000679,0.00000512,0.00000293,0.00000 020,-0.00000929,0.00000361,-0.00000645,0.00000345,0.00000684,-0.000002 09,-0.00000964,0.00001811,-0.00003685,-0.00003426,-0.00008114,0.000229 81,0.00042843,-0.00000035,-0.00000347,0.00000009,-0.00000287,0.0000096 5,0.00000786,-0.00001598,-0.00000261,0.00001199,-0.00003127,0.00001416 ,-0.00003425,0.00005112,-0.00000059,0.00003386,-0.00000334,-0.00000419 ,-0.00001371,0.00000181,0.00003868,0.00002658,0.00000379,-0.00007370,0 .00001686,0.00002231,0.00013711,0.00002842,-0.00006798,-0.00008498,-0. 00008211,-0.00000262,-0.00004684,0.00005407,0.00001965,0.00002615,-0.0 0005768,0.00003690,-0.00003840,-0.00019943,-0.00007234,-0.00021275,0.0 0037628,0.00079076,0.00141742,-0.00123228,-0.00010340,0.00061778,0.000 06762,-0.00038257,-0.00014647,0.00356399,0.00254306,-0.01386857,-0.004 97143,0.03340497,-0.33714360,-0.04015730,0.00057432,-0.00516231,0.0005 2895,-0.00008056,0.00025004,-0.00106297,-0.00000049,0.00000008,-0.0000 0050,-0.00000139,0.00000109,0.00000045,0.00000196,-0.00000288,0.000001 23,0.00000131,0.00000212,-0.00000968,-0.00000064,-0.00000115,-0.000003 11,0.00000102,0.00000402,0.00000683,-0.00006891,-0.00007444,-0.0000567 0,0.00017561,-0.00068042,-0.00030009,-0.03638572,0.35413551,0.00000600 ,-0.00010350,-0.00002450,-0.00002006,-0.00003297,-0.00002862,0.0000408 7,0.00003519,0.00004618,0.00001628,-0.00000411,-0.00001828,0.00000545, 0.00000585,0.00000635,0.00000197,0.00000131,-0.00000683,0.00000340,-0. 00000418,0.00000337,0.00000613,-0.00000130,-0.00000684,-0.00000140,0.0 0003437,0.00004582,0.00016222,-0.00024551,-0.00009277,-0.00000014,-0.0 0000350,-0.00000055,-0.00000226,0.00000738,0.00000623,-0.00001502,-0.0 0000417,0.00000979,-0.00003497,0.00000971,-0.00004151,0.00005866,0.000 00060,0.00003997,-0.00000342,-0.00000545,-0.00001342,-0.00000223,0.000 04043,0.00002368,0.00000356,-0.00008517,0.00001959,0.00002779,0.000163 30,0.00003694,-0.00009016,-0.00010726,-0.00010661,-0.00000385,-0.00005 515,0.00006162,0.00002978,0.00003536,-0.00009173,0.00008339,-0.0001024 4,-0.00052155,-0.00001722,-0.00125401,0.00055417,0.00299615,-0.0008184 7,-0.00442237,0.00008774,0.00022365,-0.00088846,0.00212341,0.00246816, -0.00363440,-0.00277883,0.02492898,0.00635719,0.00982056,-0.04148397,- 0.06445216,0.00315268,-0.02906684,0.00035724,-0.00129094,0.00082813,0. 00124737,-0.00000035,-0.00000006,-0.00000049,-0.00000120,0.00000090,0. 00000031,0.00000257,-0.00000304,0.00000118,0.00000159,0.00000204,-0.00 001110,0.00000241,-0.00000315,-0.00000859,0.00000318,-0.00000631,0.000 01436,-0.00028697,-0.00008518,0.00008520,-0.00005359,0.00127269,0.0004 1188,-0.01274298,0.04317464,0.06419919,0.00020799,-0.00014966,0.000077 32,-0.00002630,-0.00003828,-0.00003361,0.00001467,0.00001412,0.0000200 6,0.00000108,-0.00003239,-0.00000363,0.00000971,0.00000814,-0.00000372 ,0.00000154,-0.00000303,-0.00000767,-0.00000003,-0.00000674,0.00000016 ,-0.00000449,-0.00000122,-0.00000607,-0.00020091,0.00064807,0.00038529 ,-0.00017255,0.00006320,-0.00000672,-0.00000025,-0.00000035,0.00000249 ,-0.00000236,0.00000710,0.00000525,0.00000554,0.00000906,0.00002185,-0 .00006467,0.00001341,-0.00001908,0.00004463,0.00000208,0.00003095,-0.0 0000871,-0.00000757,-0.00001447,0.00000391,0.00004411,0.00002745,0.000 00362,-0.00008525,0.00001839,0.00001954,0.00015498,0.00003511,-0.00005 312,-0.00007945,-0.00007402,0.00005987,-0.00000431,0.00000992,-0.00029 642,-0.00007235,0.00006304,0.00007350,-0.00017082,-0.00010706,-0.00326 140,-0.00022429,-0.00065798,0.00455432,0.00219854,-0.00307619,0.005302 01,0.00125715,0.00146455,-0.00061216,0.00013466,-0.00014504,0.00684775 ,0.00128053,0.00261144,0.00267869,-0.00495175,0.00568632,-0.04548600,- 0.02358832,0.03372092,0.00036586,-0.00022640,0.00032304,0.00000036,0.0 0000022,-0.00000014,0.00000014,0.00000121,0.00000088,0.00000403,-0.000 00368,-0.00000042,0.00000195,0.00000257,-0.00001207,0.00001535,-0.0000 0102,0.00002146,-0.00006751,-0.00002925,-0.00002847,0.00049987,0.00019 172,-0.00007574,-0.00095546,-0.00010199,-0.00024029,-0.00405342,-0.000 38906,-0.00129125,0.03454869,-0.00002335,0.00076287,0.00016373,0.00006 017,0.00009993,0.00008666,-0.00010930,-0.00008059,-0.00010685,-0.00002 789,0.00004855,0.00001678,-0.00001025,-0.00001838,-0.00000779,-0.00000 809,0.00000063,0.00002192,-0.00000985,0.00001540,-0.00000672,-0.000013 24,0.00000378,0.00002066,-0.00030037,0.00017307,0.00082691,0.00002229, -0.00023654,-0.00007117,0.00000147,0.00000728,-0.00000212,0.00000847,- 0.00002193,-0.00001865,0.00002091,-0.00000085,-0.00003065,0.00006652,- 0.00001630,0.00002173,-0.00011792,-0.00005855,-0.00011197,0.00002248,0 .00003073,0.00003895,-0.00001318,-0.00010802,-0.00006539,-0.00002130,0 .00023137,-0.00005558,-0.00008614,-0.00043643,-0.00009736,0.00023795,0 .00027599,0.00026989,-0.00004428,-0.00001205,0.00009145,0.00021772,0.0 0030617,-0.00101333,-0.00004791,-0.00000552,0.00014590,-0.00066788,-0. 00024277,0.00165793,-0.00438392,-0.01520867,0.02432675,0.00144161,-0.0 0486158,-0.00249655,0.00016434,-0.00042364,-0.00072082,0.00125254,0.00 004106,-0.00274929,0.00205226,0.01140495,-0.01094733,-0.02315435,-0.17 582558,0.13967618,0.00011726,0.00062904,-0.00054139,0.00000128,-0.0000 0025,0.00000123,0.00000422,-0.00000323,-0.00000133,-0.00000305,0.00000 700,-0.00000391,0.00000351,-0.00000565,0.00002140,0.00000603,0.0000190 5,-0.00001150,-0.00001714,0.00010417,0.00005752,-0.00020175,-0.0008150 0,0.00126655,-0.00010723,0.00006853,0.00009129,-0.00046633,0.00077265, 0.00024489,0.02413452,0.18337527,0.00005850,0.00021308,-0.00004474,0.0 0004618,0.00007122,0.00006404,-0.00005999,-0.00003779,-0.00004840,-0.0 0001981,0.00004497,0.00002507,-0.00000835,-0.00001678,-0.00000394,-0.0 0000699,0.00000148,0.00001846,-0.00000811,0.00001379,-0.00000588,-0.00 001281,0.00000462,0.00001840,0.00052301,-0.00230153,-0.00135848,0.0000 1452,-0.00025433,-0.00014118,0.00000131,0.00000587,-0.00000152,0.00000 670,-0.00001955,-0.00001502,0.00002132,-0.00000271,-0.00002297,0.00004 021,-0.00001011,0.00000571,-0.00007618,-0.00004061,-0.00007639,0.00001 627,0.00001987,0.00002861,-0.00001544,-0.00007453,-0.00005128,-0.00001 614,0.00015019,-0.00003654,-0.00005210,-0.00027959,-0.00005637,0.00013 364,0.00016447,0.00015336,-0.00002210,-0.00003567,0.00007099,0.0000238 1,0.00000582,-0.00042094,-0.00002119,0.00035362,0.00012269,-0.00064923 ,0.00011895,-0.00070899,-0.00074978,-0.00311503,0.00822330,0.00139031, -0.00170210,0.00069615,-0.00010917,-0.00074650,0.00002798,0.00265009,- 0.00267692,-0.00239946,0.00339997,0.01807510,-0.01607853,0.03347191,0. 14149112,-0.22445149,0.00019689,0.00091380,-0.00070737,0.00000121,-0.0 0000021,0.00000097,0.00000352,-0.00000257,-0.00000076,-0.00000182,0.00 000499,-0.00000270,0.00000294,-0.00000395,0.00001403,0.00002052,0.0000 0545,-0.00003630,-0.00001852,0.00006577,0.00001517,0.00006905,-0.00039 795,0.00038186,-0.00024223,0.00006240,-0.00005346,-0.00127792,-0.00007 280,0.00084595,-0.03872475,-0.14999796,0.23600310,-0.00004308,0.000121 50,-0.00013503,0.00017465,0.00013335,0.00014515,0.00205301,0.00196110, 0.00177637,-0.00775286,-0.00269699,0.00078565,-0.00025164,-0.00182842, 0.00058763,-0.00017818,0.00050371,0.00064545,0.00005385,0.00035481,-0. 00050264,0.00126473,0.01109744,0.00315199,-0.00002700,-0.00009086,-0.0 0012607,0.00000276,-0.00000518,-0.00001428,0.00005280,0.00018688,-0.00 014842,0.00050583,-0.00099449,0.00167405,-0.06357844,-0.06366992,-0.00 913957,-0.00560879,-0.02804574,-0.00300346,0.00159215,0.00010899,0.000 75228,0.00003907,-0.00006358,-0.00027079,-0.00003504,-0.00004848,0.000 01706,-0.00012334,-0.00006407,0.00009950,0.00086757,0.00035938,0.00058 249,-0.00387286,-0.00182748,-0.00321307,0.00052439,-0.00049689,-0.0010 9872,-0.00006395,-0.00008010,0.00038144,0.00011650,-0.00004653,-0.0003 0708,-0.00004390,0.00021613,0.00011157,0.00000478,0.00001119,-0.000011 39,0.00000524,-0.00001668,-0.00001052,-0.00000330,0.00000279,0.0000070 0,0.00000468,-0.00001519,-0.00001243,0.00000083,0.00000777,-0.00001024 ,-0.00000164,0.00000832,-0.00000003,-0.00000370,0.00000607,0.00001662, -0.00009907,-0.00002049,0.00000572,-0.00004323,-0.00008731,-0.00011299 ,0.00009610,0.00005454,0.00013048,0.00000662,0.00002097,0.00003246,-0. 00031470,0.00013990,0.00072655,0.00000732,-0.00000748,0.00000746,-0.00 000091,-0.00000110,0.00000612,0.00000101,0.00000049,-0.00000302,0.0000 0125,-0.00000218,-0.00000139,0.00000005,0.00000641,0.00000677,0.069487 33,0.00000753,0.00003998,-0.00003725,-0.00002501,0.00002414,0.00002269 ,0.00155707,-0.00330606,-0.00052682,-0.00024357,0.00081393,-0.00015888 ,0.00023661,0.00026123,0.00005333,0.00004044,0.00012072,0.00009519,-0. 00046037,0.00120402,0.00219160,0.00031132,-0.00906144,-0.00394754,0.00 004659,0.00001203,-0.00014041,0.,0.00000048,0.00000212,0.00027306,0.00 000332,0.00005818,-0.00049222,0.00115873,-0.00025121,-0.06511582,-0.31 587164,-0.03455487,-0.00103739,-0.00209657,0.00080003,-0.00001667,0.00 020438,-0.00010451,-0.00003251,-0.00007469,-0.00006826,0.00008335,-0.0 0009318,0.00002686,0.00005538,0.00023914,-0.00011017,-0.00040118,-0.00 047671,-0.00009197,0.00107831,0.00112145,0.00095634,0.00022767,0.00036 195,-0.00040466,0.00005489,-0.00005026,0.00030727,-0.00001701,0.000037 95,0.00007923,-0.00000943,-0.00011678,0.00004398,0.00000247,-0.0000049 6,-0.00001939,-0.00000165,-0.00000080,0.00001098,0.00000182,-0.0000040 1,-0.00000474,-0.00000146,0.00000438,0.00000383,0.00000049,0.00000049, -0.00000012,0.00000045,0.00000380,0.00000295,0.00000047,-0.00000096,-0 .00000319,-0.00006908,0.00001891,0.00001531,-0.00000004,0.00002497,0.0 0009911,0.00001125,0.00001095,-0.00001755,-0.00000779,-0.00000850,0.00 001067,0.00000372,0.00027250,-0.00007634,-0.00000594,0.00000126,-0.000 00123,-0.00000028,0.00000011,-0.00000140,-0.00000047,-0.00000011,0.000 00038,-0.00000043,0.00000035,0.00000005,-0.00000139,0.00000019,-0.0000 0091,0.06793579,0.33728141,-0.00001625,-0.00000469,0.00014502,0.000035 73,-0.00000510,0.00002261,0.00044432,-0.00013597,-0.00005235,0.0024589 8,0.00068022,0.00046255,0.00025894,0.00035866,0.00027469,0.00144348,-0 .00081925,-0.00253623,-0.00016043,-0.00076277,0.00364306,-0.00470420,- 0.04156353,-0.01294526,0.00001563,-0.00005326,-0.00004694,0.00000108,- 0.00000365,-0.00000781,-0.00012784,-0.00104380,-0.00028674,-0.00087906 ,0.00450386,-0.00294821,-0.00576835,-0.02256366,-0.05284813,-0.0025036 5,0.00443596,0.00018789,-0.00002013,-0.00033456,0.00035361,0.00001054, -0.00000122,-0.00000279,-0.00004228,0.00002051,-0.00001652,-0.00000992 ,-0.00015335,0.00005492,0.00009219,0.00031526,-0.00002535,-0.00075869, -0.00009206,-0.00038223,0.00030636,0.00064947,-0.00038635,0.00010776,- 0.00007064,0.00010764,0.00001935,-0.00003274,-0.00003875,-0.00001991,0 .00004760,-0.00003218,-0.00000947,0.00001208,0.00003636,0.00000406,-0. 00000320,-0.00001668,-0.00000160,0.00000325,0.00000607,0.00000421,-0.0 0000551,-0.00001367,-0.00000307,-0.00000014,0.00000658,0.00000328,-0.0 0000636,-0.00001996,-0.00000226,0.00000388,0.00001113,0.00000748,0.000 09142,0.00004699,0.00003485,-0.00019313,-0.00000973,0.00000066,-0.0000 2077,-0.00003279,0.00000116,0.00000260,-0.00000644,0.00041414,-0.00004 528,-0.00020153,0.00000061,-0.00000168,-0.00000162,-0.00000030,-0.0000 0184,0.00000443,0.00000063,0.00000005,-0.00000142,0.00000188,-0.000001 59,-0.00000246,0.00000306,0.00000514,0.00000303,0.00288068,0.03794532, 0.06317215,-0.00015753,-0.00014316,0.00000136,-0.00011311,-0.00005839, -0.00025408,0.00038006,0.00003441,0.00048626,0.00325881,0.00140653,-0. 00014484,0.00048338,0.00010865,0.00009377,-0.00006216,-0.00014465,0.00 029901,0.00060584,0.00092652,0.00216644,0.00583092,-0.00680059,0.00979 224,0.00014511,0.00002456,-0.00043492,-0.00000391,0.00000543,0.0000156 4,-0.00041376,-0.00022291,0.00067496,0.00044594,-0.00061010,-0.0005240 7,-0.12122350,0.08139622,-0.09331765,-0.02229275,0.01842845,-0.0153709 2,-0.00554639,-0.00078217,0.00011314,0.00006862,0.00088521,0.00050541, -0.00016388,0.00056747,-0.00029122,-0.00040068,0.00003109,-0.00036276, 0.00005155,-0.00101685,-0.00014308,0.00010396,-0.00058578,-0.00016035, 0.00090205,-0.00035571,-0.00270461,-0.00000415,0.00010630,0.00083852,- 0.00010131,0.00022395,0.00062468,-0.00003572,-0.00067188,0.00002635,-0 .00001026,-0.00002096,-0.00002893,-0.00000635,0.00001716,0.00003665,0. 00000530,-0.00001393,-0.00001992,-0.00000529,0.00002704,0.00001368,-0. 00000244,-0.00000648,0.00001510,0.00000249,-0.00000717,0.00000001,0.00 000520,-0.00000644,-0.00001952,-0.00023697,0.00007840,0.00011354,-0.00 004111,-0.00007506,-0.00013415,-0.00016970,-0.00007077,0.00007596,0.00 009841,-0.00001721,-0.00007527,-0.00008888,-0.00003095,-0.00007843,-0. 00000344,0.00000867,-0.00001649,0.00000147,0.00000233,-0.00000886,-0.0 0000106,-0.00000036,0.00000358,-0.00000108,0.00000235,0.00000246,0.000 00106,-0.00000721,-0.00000601,0.00518310,-0.00398891,0.00647635,0.1335 1215,-0.00002591,0.00004574,0.00012050,0.00005384,-0.00001016,0.000026 72,0.00121163,-0.00029392,0.00053594,-0.00006623,0.00112175,-0.0003948 5,0.00010704,0.00018513,-0.00003558,-0.00004302,0.00045896,0.00027239, -0.00044848,-0.00055400,0.00031729,-0.00488629,0.00737525,-0.00952904, 0.00000387,-0.00006451,-0.00010776,0.00000061,-0.00000347,-0.00000784, -0.00002015,0.00017349,-0.00092902,-0.00046479,-0.00002025,-0.00054121 ,0.08261494,-0.14019394,0.09849911,-0.00555944,0.00176101,-0.00163599, -0.00087385,0.00084838,-0.00017339,0.00009951,-0.00009138,-0.00016452, -0.00009481,0.00013982,-0.00006272,-0.00006867,-0.00014593,0.00003465, 0.00010959,0.00015448,0.00020933,-0.00087402,-0.00064369,-0.00089850,0 .00020457,-0.00018661,-0.00057769,0.00016741,0.00001846,0.00004639,0.0 0002527,-0.00004387,-0.00007774,-0.00000597,0.00006359,-0.00002268,-0. 00000665,0.00000754,0.00002487,0.00000259,-0.00000430,-0.00001443,-0.0 0000161,0.00000236,0.00000539,0.00000395,-0.00000622,-0.00001394,-0.00 000202,0.00000101,0.00000391,0.00000059,-0.00000539,-0.00001730,-0.000 00172,0.00000380,0.00001082,0.00024751,-0.00005191,-0.00000171,0.00031 846,-0.00005042,0.00000783,-0.00007061,0.00002613,0.00001591,0.0000523 4,0.00000149,-0.00004723,0.00004940,-0.00001118,0.00003727,0.00000580, -0.00000122,-0.00000126,0.00000068,-0.00000086,0.00000408,0.00000091,0 .00000020,-0.00000150,0.00000201,-0.00000162,-0.00000190,0.00000317,0. 00000381,0.00000354,0.01687164,-0.01205608,0.01884445,-0.08864312,0.14 204851,0.00001643,0.00014339,0.00006111,0.00008852,-0.00003352,0.00005 446,0.00036641,-0.00019404,0.00024377,-0.00026794,-0.00003198,-0.00007 024,0.00005960,-0.00021778,0.00004887,0.00051122,0.00076028,-0.0014641 5,-0.00289819,-0.00429406,-0.00194335,-0.01002731,0.01909675,-0.029903 63,0.00004199,-0.00001886,-0.00019274,0.00000082,-0.00000143,-0.000003 76,0.00098971,-0.00012488,-0.00184094,-0.00043937,0.00198887,0.0022723 6,-0.08796530,0.09285331,-0.15412119,0.00226612,-0.00301601,0.00422398 ,0.00109852,0.00142872,-0.00055384,0.00031975,-0.00040301,0.00038203,- 0.00031094,0.00019295,0.00011747,-0.00001179,-0.00022567,0.00015227,-0 .00003128,0.00021165,0.00004733,-0.00026248,-0.00051040,-0.00024556,0. 00074935,-0.00066929,0.00085941,-0.00022802,-0.00015179,0.00036459,-0. 00000057,0.00006933,0.00001476,-0.00002186,-0.00007223,0.00002263,-0.0 0000519,0.00001269,0.00002203,0.00000155,0.00000304,-0.00001043,-0.000 00010,0.00000497,0.00000112,0.00000078,-0.00000095,-0.00000404,-0.0000 0095,-0.00000120,0.00000518,0.00000091,-0.00001124,-0.00000551,-0.0000 0119,0.00000200,0.00000491,0.00057444,-0.00030675,-0.00016555,-0.00018 118,-0.00050467,-0.00023811,0.00005168,-0.00000547,-0.00008096,0.00009 304,0.00000360,-0.00009296,0.00011092,-0.00001113,-0.00002377,0.000000 43,-0.00000142,-0.00000428,-0.00000012,-0.00000091,0.00000246,0.000000 20,-0.00000001,-0.00000067,0.00000026,-0.00000044,-0.00000035,-0.00000 053,0.00000422,0.00000384,0.00359067,-0.00220402,0.00432342,0.09172098 ,-0.10376260,0.17773803\\-0.00000012,0.00000005,0.00000003,0.00000055, -0.00000026,-0.00000027,0.00000022,-0.00000019,-0.00000012,0.00000010, -0.00000008,0.00000016,0.00000018,-0.00000010,0.00000006,0.00000053,-0 .00000042,0.00000042,0.00000043,-0.00000035,0.00000028,0.00000037,-0.0 0000029,0.00000026,-0.00000018,0.00000018,-0.00000011,-0.00000090,0.00 000059,-0.00000030,0.00000056,-0.00000035,0.00000031,0.00000032,-0.000 00026,0.00000043,0.00000023,-0.00000017,0.00000024,0.00000017,-0.00000 016,0.00000011,0.00000026,0.,-0.00000014,0.00000042,-0.00000018,-0.000 00004,0.00000050,-0.00000023,-0.00000019,0.00000055,-0.00000013,-0.000 00027,0.00000051,-0.00000040,-0.00000018,0.00000036,-0.00000014,-0.000 00012,0.00000006,0.,0.00000004,-0.00000005,0.00000004,-0.00000001,-0.0 0000030,0.00000008,0.00000010,-0.00000031,0.00000023,0.00000002,-0.000 00044,0.00000030,-0.00000007,-0.00000058,0.00000032,0.00000003,-0.0000 0070,0.00000049,-0.00000007,-0.00000068,0.00000046,-0.00000019,-0.0000 0056,0.00000031,-0.00000016,-0.00000044,0.00000033,-0.00000014,-0.0000 0075,0.00000045,-0.00000041,0.00000067,-0.00000045,0.00000031,0.000000 29,-0.00000026,0.00000040,0.00000036,-0.00000019,-0.00000003,0.0000006 1,-0.00000025,-0.00000040,0.00000006,-0.00000006,-0.00000004,-0.000000 41,0.00000012,0.00000016,-0.00000058,0.00000029,0.00000002,-0.00000078 ,0.00000047,-0.00000010,-0.00000053,0.00000035,-0.00000032,-0.00000032 ,0.00000023,-0.00000021,0.00000022,-0.00000020,0.00000021,0.00000012,- 0.00000015,0.00000030\\\@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 2 hours 40 minutes 47.1 seconds. Elapsed time: 0 days 0 hours 40 minutes 13.9 seconds. File lengths (MBytes): RWF= 1457 Int= 0 D2E= 0 Chk= 37 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 28 18:58:08 2023.